Gaussian 09 GINC-KIMIK2073 CBGUSER 000283984 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s3;s2s4s7;s5;s6;s3s9;s4s10;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26066.inp" -scrdir="/scratch/" chk=000283984.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283984 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 7 6 8 7 11 8 12 9 13 14 10 15 16 8 17 18 11 19 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4595 1.4316 1.461 1.4215 1.4294 1.4441 1.4394 1.4427 1.5433 1.5288 1.5296 1.5436 1.5284 1.5295 1.5484 1.1052 1.1051 1.5282 1.1097 1.1032 1.5281 1.1032 1.1097 1.1035 1.1054 1.1053 1.1039 1.0977 1.0984 1.0928 1.0989 1.0944 1.0941 1.099 1.0982 1.0923 1.0991 1.0939 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 6 7 8 1 1 1 9 9 13 2 2 2 10 10 15 1 1 1 3 3 8 2 2 2 4 4 7 5 5 5 11 11 19 6 6 6 12 12 21 3 3 3 9 9 23 4 4 4 10 10 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 8 11 12 9 13 14 13 14 14 10 15 16 15 16 16 3 8 17 8 17 17 4 7 18 7 18 18 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.1393 115.9505 112.9071 113.2072 108.6736 101.7584 109.2692 111.935 112.6433 111.9357 108.6075 101.4974 109.489 111.9649 112.6527 111.9826 109.1014 104.2076 111.1682 106.2202 111.5596 114.1748 109.0925 106.1941 112.0066 104.1403 110.7722 114.2031 111.1449 108.8304 110.6578 108.7915 110.9656 106.291 111.1569 110.6617 108.7515 110.946 108.8756 106.2891 110.3069 109.0218 101.8092 112.7084 112.522 109.8959 110.3579 102.0468 108.789 112.5108 112.6622 109.9145 110.8837 110.7691 111.9096 106.2095 108.3563 108.504 110.2782 111.6022 112.6793 107.5276 107.0145 107.488 110.6821 110.8108 112.0311 105.952 108.6503 108.4943 110.1822 112.7502 111.5691 107.0939 107.4916 107.5049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 6 6 6 11 11 11 7 7 7 12 12 12 8 8 8 1 1 1 13 13 13 14 14 14 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 2 2 2 15 15 15 16 16 16 2 2 2 10 10 10 16 16 16 2 2 2 10 10 10 15 15 15 1 1 1 3 3 3 17 17 17 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 7 7 7 6 6 6 8 8 8 7 7 7 11 11 11 8 8 8 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 13 14 3 8 17 10 15 16 4 7 18 1 8 17 9 23 24 2 7 18 10 25 26 11 19 20 11 19 20 11 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 21 22 12 21 22 12 21 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 4 18 2 4 18 2 4 18 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 -52.9786 -171.2152 70.2961 58.689 171.806 -64.7549 53.9809 172.0953 -69.4025 -59.042 -170.7405 63.9611 -60.072 -171.8647 63.139 58.2156 -66.0462 177.8605 59.6299 172.681 -64.1073 -57.2024 -176.9875 66.8769 47.7356 -72.0533 171.503 159.3278 39.5389 -76.9048 -73.4907 166.7204 50.2767 -64.8195 52.8416 174.0655 179.3069 -63.032 58.1919 51.7457 169.4068 -69.3694 42.8933 162.3405 -76.611 163.7796 -76.7732 44.2753 -69.0393 50.4079 171.4564 -48.1783 -171.9316 71.6713 -159.4363 76.8105 -39.5866 73.2859 -50.4674 -166.8645 -52.0598 65.1823 -173.4933 63.6072 -179.1507 -57.8263 -168.7559 -51.5138 69.8106 -42.774 76.8118 -162.0911 -163.7358 -44.1501 76.947 68.9957 -171.4186 -50.3215 -153.1705 91.7157 -29.2296 -38.0065 -153.1202 85.9344 85.3658 -29.748 -150.6934 -51.4665 70.6465 -164.401 68.3456 -169.5415 -44.5889 -175.0583 -52.9453 72.0072 51.0587 164.3094 -70.7589 174.6498 -72.0994 52.8323 -68.7172 44.5336 169.4652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9063 LenP2D= 29383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.96D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00335 0.00374 0.00385 0.00392 0.00573 0.00618 0.01151 0.01234 0.02069 0.02200 0.03357 0.03486 0.03910 0.04044 0.04454 0.04530 0.04867 0.05032 0.05108 0.05375 0.05384 0.05493 0.05619 0.05620 0.05646 0.05690 0.05709 0.05731 0.05734 0.05786 0.05908 0.06141 0.06399 0.07038 0.07674 0.07894 0.08140 0.08146 0.09615 0.09689 0.09759 0.10349 0.11485 0.11528 0.12057 0.12130 0.13833 0.14128 0.14400 0.14789 0.15736 0.15937 0.15995 0.16000 0.16000 0.16000 0.16000 0.16003 0.16030 0.16064 0.16103 0.16136 0.16668 0.17811 0.18001 0.19943 0.20350 0.22775 0.26211 0.27243 0.27999 0.28494 0.29018 0.29074 0.29522 0.29658 0.30214 0.31129 0.32640 0.32658 0.32979 0.33106 0.33134 0.33153 0.33283 0.33330 0.33339 0.33346 0.33786 0.33801 0.33832 0.33870 0.33913 0.33992 0.34311 0.34323 0.34399 0.34496 0.34516 0.34646 0.35200 0.35608 0.37963 0.38392 0.38605 0.39124 0.40353 RFO step: Lambda=-6.96207086D-07. 1 2 3 0.00176105 0.00000228 0.00000000 0.00000275 0.00000195 0.00000195 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 A69 A70 A71 A72 A73 A74 A75 A76 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 2.84599 2.74942 2.84723 2.74750 2.75935 2.79279 2.76136 2.79224 2.94081 2.90168 2.92328 2.94024 2.90128 2.92291 2.89180 2.10224 2.10218 2.91430 2.08918 2.09334 2.91447 2.09335 2.08922 2.10112 2.08172 2.08187 2.10120 2.08621 2.08548 2.08874 2.08572 2.08898 2.08681 2.08549 2.08621 2.08873 2.08564 2.08669 2.08908 1.97543 1.97683 1.90389 1.90327 1.88584 1.80480 1.92207 1.94176 1.96931 1.93238 1.88447 1.80451 1.92249 1.94243 1.96994 1.93223 1.94289 1.87129 1.93548 1.87819 1.91138 1.92345 1.94316 1.87040 1.93685 1.87887 1.91007 1.92333 1.95332 1.89030 1.91866 1.89417 1.91929 1.88650 1.95333 1.91951 1.89006 1.91888 1.89398 1.88646 1.92768 1.90701 1.83725 1.94635 1.94586 1.89614 1.92869 1.83729 1.90733 1.94522 1.94594 1.89584 1.92486 1.92056 1.93088 1.88758 1.89887 1.90028 1.91063 1.91943 1.97307 1.89297 1.88773 1.87807 1.92077 1.92482 1.93092 1.88758 1.90008 1.89886 1.91106 1.97302 1.91922 1.88752 1.89316 1.87792 -0.92807 -2.98776 1.23004 1.07482 3.12472 -1.05789 0.92878 2.98847 -1.22946 -1.07448 -3.12481 1.05770 -1.09933 3.13815 1.04726 1.03148 -1.11567 3.13401 1.09727 -3.14073 -1.05033 -1.03050 -3.13284 1.11702 0.86140 -1.22595 2.99959 2.83114 0.74378 -1.31385 -1.26788 2.92795 0.87031 -1.11136 0.96963 3.07020 -3.13165 -1.05067 1.04991 0.94686 3.02784 -1.15477 0.83949 2.91761 -1.26610 2.94824 -1.25682 0.84265 -1.14570 0.93243 3.03190 -0.86179 -3.00006 1.22519 -2.83076 1.31415 -0.74378 1.26746 -0.87082 -2.92875 -0.97098 1.11012 -3.07146 1.04785 3.12895 -1.05263 -3.02945 -0.94835 1.15325 -0.84953 1.25606 -2.92802 -2.95723 -0.85164 1.24746 1.13546 -3.04213 -0.94303 3.14066 1.04870 -1.03326 -1.05076 3.14046 1.05850 1.03245 -1.05951 -3.14148 -0.94444 1.17963 -2.98066 1.14064 -3.01847 -0.89558 -3.08228 -0.95820 1.16469 0.94570 2.98222 -1.17920 3.08433 -1.16233 0.95943 -1.13897 0.89755 3.01931 0.00001 -0.00016 -0.00019 0.00014 0.00008 -0.00012 -0.00022 -0.00006 -0.00003 -0.00004 0.00003 0.00002 0.00005 0.00003 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00005 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00010 0.00003 0.00012 -0.00005 0.00001 0.00001 0.00006 -0.00005 -0.00006 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00002 0.00002 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00008 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00002 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0.00055 0.00054 0.00048 0.00062 0.00062 0.00055 0.00064 0.00063 0.00057 0.00001 0.00005 0.00003 -0.00020 -0.00015 -0.00018 -0.00026 -0.00022 -0.00024 0.00098 0.00102 0.00098 0.00142 0.00146 0.00142 0.00141 0.00145 0.00141 0.00259 0.00260 0.00277 0.00247 0.00248 0.00266 0.00234 0.00234 0.00252 -0.00327 -0.00296 -0.00344 -0.00336 -0.00305 -0.00353 -0.00333 -0.00301 -0.00350 -0.00034 -0.00029 -0.00038 -0.00051 -0.00046 -0.00055 -0.00056 -0.00051 -0.00060 -0.00035 -0.00053 -0.00017 -0.00045 -0.00063 -0.00027 -0.00039 -0.00056 -0.00021 -0.00005 -0.00104 -0.00089 0.00086 0.00066 -0.00053 -0.00132 -0.00022 -0.00010 -0.00016 0.00024 0.00035 0.00021 0.00027 0.00011 0.00008 0.00017 0.00015 -0.00006 0.00001 0.00002 -0.00001 -0.00008 0.00008 0.00010 -0.00005 0.00003 -0.00001 -0.00006 -0.00007 -0.00005 -0.00001 -0.00017 -0.00004 -0.00006 -0.00002 -0.00002 0.00002 -0.00011 0.00043 -0.00078 -0.00032 0.00023 -0.00029 0.00006 0.00036 0.00018 -0.00004 -0.00025 0.00065 0.00024 -0.00023 -0.00032 -0.00049 0.00022 0.00002 -0.00020 0.00035 0.00058 -0.00059 -0.00014 -0.00010 0.00034 -0.00076 0.00010 0.00044 -0.00001 -0.00004 0.00007 0.00003 0.00020 -0.00049 0.00025 -0.00020 -0.00023 0.00023 -0.00040 0.00039 0.00026 0.00062 0.00014 0.00015 -0.00020 -0.00044 -0.00024 -0.00022 0.00021 -0.00011 0.00018 -0.00020 0.00016 0.00009 0.00005 -0.00020 0.00012 -0.00001 -0.00006 0.00004 -0.00039 -0.00002 0.00008 0.00015 0.00015 -0.00010 0.00024 -0.00031 0.00016 0.00005 -0.00004 -0.00010 -0.00017 -0.00028 0.00014 0.00012 0.00033 -0.00032 -0.00042 -0.00033 0.00040 0.00099 0.00090 -0.00010 -0.00005 0.00023 -0.00050 -0.00077 -0.00053 0.00040 0.00028 0.00044 -0.00059 -0.00084 -0.00070 0.00106 0.00147 0.00178 -0.00036 -0.00058 -0.00083 -0.00050 -0.00077 -0.00113 -0.00050 -0.00077 -0.00113 -0.00073 -0.00099 -0.00136 -0.00192 -0.00168 -0.00185 -0.00169 -0.00146 -0.00162 -0.00158 -0.00134 -0.00151 0.00182 0.00171 0.00161 0.00167 0.00157 0.00146 0.00168 0.00157 0.00147 0.00029 0.00111 0.00079 -0.00020 0.00062 0.00031 0.00014 0.00096 0.00064 0.00051 0.00081 0.00071 0.00126 0.00155 0.00146 0.00054 0.00084 0.00075 0.00488 0.00487 0.00497 0.00454 0.00453 0.00463 0.00516 0.00515 0.00525 -0.00083 -0.00096 -0.00155 -0.00060 -0.00073 -0.00132 -0.00105 -0.00117 -0.00177 0.00032 0.00078 0.00002 0.00051 0.00097 0.00021 0.00065 0.00112 0.00036 -0.00083 -0.00059 -0.00039 -0.00155 -0.00131 -0.00111 -0.00124 -0.00100 -0.00080 2.84594 2.74837 2.84635 2.74836 2.76001 2.79226 2.76005 2.79202 2.94070 2.90152 2.92352 2.94059 2.90148 2.92318 2.89191 2.10233 2.10235 2.91445 2.08912 2.09335 2.91449 2.09335 2.08914 2.10120 2.08182 2.08182 2.10123 2.08620 2.08542 2.08867 2.08566 2.08896 2.08664 2.08545 2.08616 2.08871 2.08562 2.08671 2.08897 1.97586 1.97605 1.90357 1.90351 1.88555 1.80486 1.92243 1.94194 1.96927 1.93213 1.88512 1.80475 1.92226 1.94211 1.96944 1.93245 1.94292 1.87108 1.93583 1.87878 1.91079 1.92331 1.94306 1.87074 1.93610 1.87897 1.91051 1.92332 1.95328 1.89037 1.91869 1.89437 1.91881 1.88675 1.95313 1.91928 1.89029 1.91848 1.89437 1.88672 1.92830 1.90714 1.83739 1.94614 1.94541 1.89590 1.92847 1.83751 1.90721 1.94540 1.94575 1.89600 1.92495 1.92061 1.93069 1.88770 1.89887 1.90022 1.91067 1.91905 1.97305 1.89305 1.88788 1.87822 1.92068 1.92506 1.93061 1.88775 1.90013 1.89882 1.91096 1.97285 1.91894 1.88766 1.89327 1.87825 -0.92838 -2.98818 1.22970 1.07522 3.12571 -1.05699 0.92868 2.98842 -1.22922 -1.07498 -3.12558 1.05717 -1.09893 3.13843 1.04770 1.03089 -1.11651 3.13331 1.09833 -3.13925 -1.04855 -1.03086 -3.13342 1.11620 0.86089 -1.22672 2.99846 2.83063 0.74301 -1.31499 -1.26861 2.92696 0.86895 -1.11328 0.96795 3.06836 -3.13335 -1.05212 1.04829 0.94527 3.02650 -1.15627 0.84131 2.91932 -1.26449 2.94991 -1.25526 0.84412 -1.14402 0.93400 3.03337 -0.86150 -2.99896 1.22598 -2.83095 1.31478 -0.74347 1.26759 -0.86986 -2.92811 -0.97047 1.11093 -3.07075 1.04911 3.13051 -1.05117 -3.02891 -0.94751 1.15400 -0.84465 1.26093 -2.92305 -2.95269 -0.84711 1.25209 1.14062 -3.03698 -0.93778 3.13983 1.04774 -1.03481 -1.05137 3.13974 1.05718 1.03140 -1.06068 3.13994 -0.94412 1.18042 -2.98064 1.14114 -3.01750 -0.89537 -3.08162 -0.95708 1.16505 0.94488 2.98163 -1.17959 3.08279 -1.16365 0.95832 -1.14021 0.89654 3.01851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000036 0.009316 0.001761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.251346e-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 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 7 6 8 7 11 8 12 9 13 14 10 15 16 8 17 18 11 19 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.506 1.4549 1.5067 1.4539 1.4602 1.4779 1.4613 1.4776 1.5562 1.5355 1.5469 1.5559 1.5353 1.5467 1.5303 1.1125 1.1124 1.5422 1.1055 1.1077 1.5423 1.1078 1.1056 1.1119 1.1016 1.1017 1.1119 1.104 1.1036 1.1053 1.1037 1.1054 1.1043 1.1036 1.104 1.1053 1.1037 1.1042 1.1055 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 6 7 8 1 1 1 9 9 13 2 2 2 10 10 15 1 1 1 3 3 8 2 2 2 4 4 7 5 5 5 11 11 19 6 6 6 12 12 21 3 3 3 9 9 23 4 4 4 10 10 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 8 11 12 9 13 14 13 14 14 10 15 16 15 16 16 3 8 17 8 17 17 4 7 18 7 18 18 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.1839 113.2639 109.0847 109.0496 108.0509 103.4074 110.1267 111.2548 112.8334 110.7171 107.9719 103.3909 110.1505 111.2928 112.869 110.7087 111.3196 107.2168 110.8951 107.6126 109.5138 110.2055 111.3348 107.1663 110.9735 107.6514 109.4389 110.1984 111.9172 108.3062 109.9314 108.5277 109.9674 108.0884 111.9177 109.9799 108.2927 109.944 108.5171 108.0861 110.4479 109.2636 105.2666 111.5176 111.4894 108.641 110.5058 105.2691 109.2817 111.453 111.4944 108.6235 110.2863 110.04 110.6315 108.1502 108.7975 108.878 109.471 109.9755 113.0485 108.4593 108.1587 107.6055 110.0522 110.284 110.6337 108.1505 108.8663 108.7965 109.4958 113.0455 109.9632 108.147 108.47 107.597 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 5 5 5 8 8 8 6 6 6 11 11 11 7 7 7 12 12 12 8 8 8 1 1 1 13 13 13 14 14 14 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 2 2 2 15 15 15 16 16 16 2 2 2 10 10 10 16 16 16 2 2 2 10 10 10 15 15 15 1 1 1 3 3 3 17 17 17 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 7 7 7 6 6 6 8 8 8 7 7 7 11 11 11 8 8 8 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 13 14 3 8 17 10 15 16 4 7 18 1 8 17 9 23 24 2 7 18 10 25 26 11 19 20 11 19 20 11 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 21 22 12 21 22 12 21 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 4 18 2 4 18 2 4 18 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 -53.1744 -171.186 70.4758 61.5828 179.0332 -60.6127 53.2149 171.2268 -70.4426 -61.5634 -179.0386 60.6017 -62.987 179.8028 60.0035 59.0994 -63.9233 179.5657 62.8687 -179.9504 -60.1794 -59.0433 -179.4986 64.0008 49.3545 -70.242 171.8639 162.2122 42.6157 -75.2783 -72.6444 167.7591 49.8651 -63.6761 55.5557 175.9098 -179.4305 -60.1987 60.1554 54.2509 173.4827 -66.1632 48.0991 167.1669 -72.5419 168.9215 -72.0107 48.2804 -65.6437 53.4241 173.7153 -49.3768 -171.891 70.1981 -162.1904 75.2954 -42.6155 72.6198 -49.8943 -167.8052 -55.6331 63.6053 -175.9819 60.0375 179.2758 -60.3114 -173.5749 -54.3365 66.0763 -48.6746 71.967 -167.7633 -169.437 -48.7954 71.4743 65.0572 -174.3012 -54.0315 179.9466 60.0862 -59.2016 -60.2042 179.9353 60.6476 59.1549 -60.7056 180.0067 -54.1125 67.5879 -170.7793 65.3537 -172.9458 -51.313 -176.6015 -54.901 66.7318 54.1847 170.8686 -67.5632 176.7194 -66.5968 54.9714 -65.2583 51.4255 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s3;s2s4s7;s5;s6;s3s9;s4s10;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.527503 0.000000 2.330656 2.507891 0.000000 3.009822 2.330483 3.540657 0.000000 1.459503 4.736177 2.857491 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4.999754 3.687992 3.907854 8.107839 7.443496 5.063254 5.619134 6.136473 6.015684 0.000000 2.573636 6.052255 4.224456 5.048238 2.176478 7.149771 3.905134 4.739741 2.797036 7.337051 4.101357 6.184272 1.103588 3.493616 8.413432 7.220483 4.576971 4.518411 2.439723 3.340142 8.190081 7.763597 4.799126 4.758694 6.617983 6.000386 1.787656 0.000000 3.378051 6.975233 4.919723 5.995853 2.185300 8.239711 4.604491 5.773428 2.806429 8.401841 4.298597 7.308217 1.105311 2.840003 9.358479 8.549338 4.913572 5.834346 2.923357 2.754531 9.351702 8.630370 4.691227 4.986906 7.642012 7.338730 1.796345 1.796933 0.000000 2.652691 5.374383 4.337408 4.147379 2.179319 6.615284 3.319298 4.401414 3.523244 6.472645 4.099759 5.561126 2.820415 1.103715 7.529827 7.467932 2.928120 5.046361 4.333863 3.816912 7.503178 6.332401 3.860548 5.170991 5.689871 6.066111 2.572189 3.784463 3.279790 0.000000 3.451241 6.378608 4.606541 5.610505 2.187089 7.772063 4.108443 5.494601 2.934143 7.897809 3.791701 7.073860 2.730140 1.105438 8.594425 8.511610 3.792955 6.027649 3.831439 2.688930 8.961900 7.801898 3.518622 4.679511 7.341829 7.483917 2.980787 3.777033 2.585277 1.792432 0.000000 2.899564 4.914331 3.468776 4.541304 2.224876 6.339416 2.915987 4.303793 2.796894 6.565885 2.882151 6.004714 3.515587 1.104292 6.993999 7.238164 2.273019 5.050617 3.852833 2.956489 7.664800 6.376715 2.298420 3.880664 6.378447 6.560876 3.793693 4.368839 3.820833 1.788111 1.783228 0.000000 6.052238 2.574310 5.046930 4.225897 7.146546 2.176448 4.738289 3.905222 7.333822 2.796260 6.180189 4.100954 8.412576 7.214468 1.103594 3.493372 4.516006 4.578202 7.763116 8.185259 3.339458 2.438594 5.993216 6.613364 4.758200 4.798399 8.523844 8.548426 9.308380 7.169623 8.253930 6.577823 0.000000 6.245072 2.647687 4.746948 4.852365 7.335648 2.179691 4.900556 4.054129 7.212169 3.513033 5.958444 4.717749 8.574690 7.714253 1.103977 2.737628 4.995068 4.376422 7.440969 8.100975 3.909543 3.687512 6.005042 6.128156 5.618627 5.062440 8.866220 8.522797 9.454985 7.865328 8.732245 7.121127 1.787665 0.000000 6.976591 3.378323 5.993412 4.922043 8.237965 2.185134 5.772276 4.604924 8.399311 2.808071 7.303559 4.299986 9.359994 8.545062 1.105307 2.838830 5.832397 4.915308 8.630743 9.347810 2.757175 2.925801 7.331033 7.635940 4.988355 4.691676 9.459174 9.310677 10.330368 8.473904 9.619811 8.035935 1.796803 1.796332 0.000000 5.386797 2.657918 4.154586 4.344972 6.625536 2.179433 4.409849 3.327638 6.482659 3.524092 5.567374 4.103877 7.543647 7.475247 2.815364 1.103673 5.052831 2.939554 6.345695 7.512628 3.817204 4.333786 6.068911 5.694170 5.174479 3.865088 7.881116 7.184619 8.486344 7.652987 8.488460 7.209575 3.781482 2.566480 3.271509 0.000000 4.913182 2.895433 4.532904 3.468189 6.336409 2.224614 4.299013 2.912244 6.561507 2.800684 5.997161 2.884531 6.994983 7.234227 3.515517 1.104229 5.046154 2.269553 6.374660 7.660190 2.964262 3.855675 6.551928 6.368926 3.883746 2.301053 7.125667 6.578967 8.035755 7.200210 8.277274 7.186548 4.368615 3.791925 3.822906 1.787894 0.000000 6.380532 3.452869 5.611624 4.603614 7.772844 2.186798 5.494905 4.107868 7.900192 2.929728 7.074886 3.785439 8.597727 8.510140 2.734159 1.105493 6.027430 3.793564 7.807200 8.964077 2.684193 3.828539 7.482438 7.342630 4.671890 3.510562 8.736984 8.257879 9.622454 8.478508 9.581060 8.280744 3.779745 2.989083 2.587923 1.792564 1.783124 0.000000 1.0787594 0.2866264 0.2554821 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= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9019 LenP2D= 29207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.63D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -769.979014784599 -770.085452888870 -0.106438104271 -770.328485860893 -0.243032972023 -770.337764612085 -0.009278751192 -770.341780917716 -0.004016305631 -770.341936543993 -0.000155626277 -770.341946984706 -0.000010440713 -770.341949823737 -0.000002839031 -770.342050267617 -0.000100443880 -770.342050770884 -0.000000503268 -770.342050728258 0.000000042626 -770.342050799113 -0.000000070855 -770.342050800790 -0.000000001677 -770.342050800867 -0.000000000077 -770.342050800860 0.000000000007 -770.342050800858 0.000000000002 -770.342050801 16 7.674344330657e+02 -4.341856198749e+03 1.533593776800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.17121766e-02 3.99171609e-02 -7.28289769e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010437970 0.006775248 -0.020386767 0.009241420 0.000143641 0.017987575 -0.016248736 0.003944689 0.011523010 0.018112611 -0.011631006 -0.010956975 0.009556900 0.002727074 -0.003687278 -0.008692794 -0.000390436 0.004673675 -0.005748969 0.021514002 -0.001486244 0.004329055 -0.021570304 0.005275429 0.007610399 0.009555379 0.002756136 -0.008760210 -0.008687329 0.002368009 0.001167411 0.002852049 0.010386674 -0.003157602 -0.005765012 -0.009204033 0.002403380 0.001741616 -0.003077140 0.002363400 -0.006205429 -0.003287292 -0.001546664 -0.000008465 0.004262045 -0.000777196 0.007443242 0.000467033 -0.005081152 -0.004224518 -0.000160659 0.005317536 0.003481178 -0.001119381 -0.001666344 -0.002258198 -0.001010628 0.002278366 -0.002645073 0.000416518 -0.001985284 0.002378789 -0.001621482 0.002029659 0.002227248 -0.000195181 0.004268102 -0.004814546 0.001907711 0.007586765 -0.003689492 -0.000030011 -0.007021113 0.004332995 -0.001219978 -0.004318309 0.003659958 -0.003519521 -0.000571383 -0.003928586 -0.003453106 -0.002000299 0.002723390 0.003433019 0.008135263 0.000084267 0.002012567 -0.001650575 0.000724904 -0.003785075 0.007236606 0.000751591 0.000611301 -0.001565471 -0.004053886 0.005807073 0.001022135 -0.003880558 -0.002183501 0.001286426 0.004728638 0.001009565 -0.008641658 0.000300759 -0.001220742 0.002006966 0.000625050 0.003486783 0.001164997 0.000911643 -0.007195772 -0.007245667 0.000125488 0.000416645 0.021570304 0.006457119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -770.358410124246 -770.358555343614 -0.000145219368 -770.358551570384 0.000003773230 -770.358556791344 -0.000005220960 -770.358585782281 -0.000028990938 -770.358586092073 -0.000000309792 -770.358586103143 -0.000000011070 -770.358586200442 -0.000000097299 -770.358586206367 -0.000000005925 -770.358586206548 -0.000000000182 -770.358586206604 -0.000000000055 -770.358586206592 0.000000000012 -770.358586207 12 7.666149784857e+02 -4.306236350448e+03 1.516298472276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.757575 -18.757463 -18.753406 -18.753281 -9.983251 -9.983152 -9.959283 -9.959184 -9.941898 -9.941813 -9.897187 -9.897181 -9.885064 -9.884960 -9.880039 -9.879972 -0.970366 -0.950860 -0.900668 -0.891812 -0.745386 -0.728515 -0.663893 -0.662437 -0.636433 -0.622737 -0.620365 -0.576472 -0.557791 -0.538403 -0.501263 -0.478360 -0.446064 -0.443542 -0.436887 -0.421507 -0.412331 -0.407208 -0.394000 -0.392539 -0.386311 -0.381888 -0.367947 -0.364023 -0.349659 -0.347108 -0.339355 -0.337228 -0.325296 -0.319154 -0.317522 -0.307687 -0.303033 -0.296814 -0.296304 -0.277878 -0.268707 -0.258214 -0.258111 -0.213240 -0.204788 -0.204290 -0.197821 0.039295 0.056953 0.074941 0.084823 0.089670 0.094243 0.095553 0.097696 0.105835 0.114167 0.124549 0.125492 0.132489 0.133516 0.133631 0.141146 0.142190 0.156442 0.157431 0.163240 0.164984 0.171563 0.180185 0.181189 0.184019 0.187027 0.188617 0.195223 0.202959 0.203947 0.208844 0.209758 0.210648 0.220204 0.227149 0.241074 0.255274 0.258885 0.265290 0.268712 0.274100 0.293253 0.296422 0.305374 0.314495 0.322568 0.328276 0.329902 0.338168 0.350462 0.351469 0.356138 0.365032 0.375735 0.376896 0.381406 0.389195 0.396618 0.411361 0.413501 0.427544 0.431733 0.434342 0.447038 0.449948 0.472010 0.499883 0.525346 0.531627 0.537096 0.552713 0.581416 0.591051 0.626990 0.628113 0.691071 0.785738 0.788446 0.833889 0.845255 0.856874 0.875122 0.898539 0.908455 0.915380 0.922063 0.923979 0.935490 0.963828 0.970015 0.974015 0.980318 0.996070 1.010847 1.029758 1.038534 1.049939 1.076883 1.086393 1.107077 1.108567 1.108741 1.114134 1.133332 1.140644 1.158378 1.158713 1.163663 1.195562 1.201458 1.213646 1.229581 1.243624 1.273402 1.280294 1.283438 1.338704 1.343508 1.353807 1.424911 1.484505 1.767717 1.791193 1.815820 1.825153 22.435028 22.488032 22.547341 22.555253 22.558789 22.602115 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85927 0.94606 0.93640 0.95837 1.31647 1.12657 0.19592 0.45409 0.34157 1.13243 0.85927 0.94600 0.93627 0.95862 1.31617 1.12691 0.19617 0.45390 0.34136 1.13243 0.85929 0.95028 0.90983 1.05343 1.23060 1.11952 0.28410 0.39515 0.28726 1.13243 0.85929 0.95034 0.91000 1.05264 1.23114 1.11936 0.28353 0.39567 0.28776 1.17456 0.81393 0.74918 0.44880 0.69451 0.88741 0.89291 -0.02751 -0.00366 0.00561 1.17456 0.81393 0.74924 0.44889 0.69387 0.88762 0.89323 -0.02710 -0.00376 0.00530 1.17452 0.81388 0.76095 0.54221 0.85779 0.90753 0.72791 0.02886 0.16588 0.05671 1.17452 0.81388 0.76096 0.54213 0.85787 0.90757 0.72778 0.02899 0.16609 0.05656 1.17428 0.81421 0.72613 0.61333 0.89245 0.91462 0.86451 0.16328 0.18164 0.07342 1.17428 0.81421 0.72613 0.61328 0.89257 0.91454 0.86454 0.16366 0.18144 0.07320 1.17442 0.81413 0.74423 0.61626 0.72223 0.95195 0.90740 0.05490 0.20310 0.15338 1.17442 0.81413 0.74418 0.61625 0.72213 0.95195 0.90762 0.05484 0.20296 0.15353 1.17424 0.81423 0.72678 0.70370 0.90698 0.92028 0.88743 0.19718 0.23229 0.17079 1.17423 0.81430 0.72493 0.69591 0.91890 0.86730 0.92985 0.22763 0.13507 0.24674 1.17424 0.81423 0.72678 0.70359 0.90719 0.92026 0.88734 0.19716 0.23208 0.17068 1.17423 0.81430 0.72496 0.69565 0.91871 0.86741 0.93000 0.22660 0.13508 0.24707 0.51370 0.28435 0.51370 0.28452 0.51134 0.26114 0.51025 0.29198 0.51025 0.29198 0.51132 0.26122 0.51444 0.29535 0.51666 0.25086 0.51664 0.25099 0.51444 0.29540 0.50878 0.25972 0.50912 0.25793 0.50966 0.29216 0.50738 0.24588 0.50928 0.27441 0.51298 0.27295 0.50912 0.25797 0.50878 0.25975 0.50963 0.29220 0.50744 0.24618 0.51299 0.27274 0.50924 0.27468 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.267143 -0.267106 -0.221880 -0.222160 0.364266 0.364213 -0.036256 -0.036362 -0.417867 -0.417853 -0.341990 -0.342005 -0.733914 -0.734859 -0.733557 -0.734015 0.201950 0.201782 0.227521 0.197769 0.197766 0.227457 0.190205 0.232477 0.232371 0.190160 0.231492 0.232948 0.198180 0.246745 0.216310 0.214069 0.232908 0.231472 0.198162 0.246380 0.214277 0.216087 0.00000 -2.77674219e-03 -6.54976211e-04 5.37738867e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0071 -0.0017 0.0137 0.0155 -74.5830 -97.7838 -99.8155 -1.7581 5.9412 -1.0407 16.1444 -7.0563 -9.0881 -1.7581 5.9412 -1.0407 -8.2310 -52.7943 12.4668 -4.1882 -13.5437 3.5172 -4.1140 -17.8717 3.6564 1.1126 -4300.9061 -540.1164 -982.7642 -26.4050 165.4638 -13.8123 -58.6629 176.9392 -36.1356 -855.8624 -897.2925 -249.9610 -2.3969 50.9225 -6.7280 0 -770.3585862 4.127E-9 7.614E-5 12.002989,-5.2462074,-6.7567816,-1.3071343,4.4171087,-0.7737438 C01 [X(C12H22O4)] -0.0027767 -0.000655 0.0053774 @ -0.000122502 0.000033327 0.000184501 -0.000280661 0.000011645 0.000128966 0.000161577 -0.000002130 0.000150690 -0.000027612 0.000108199 0.000250158 0.000041178 0.000020197 -0.000013555 0.000246348 -0.000042083 -0.000000290 0.000036306 0.000026676 -0.000189663 0.000089233 -0.000128088 -0.000371705 0.000043239 0.000034411 -0.000044332 -0.000044554 -0.000095745 -0.000028444 -0.000158189 0.000004817 -0.000104269 0.000030137 0.000010473 -0.000065915 -0.000045733 -0.000023378 -0.000016263 0.000001481 -0.000114960 0.000013360 -0.000011570 -0.000051079 0.000061704 -0.000001291 0.000120029 -0.000049455 0.000020640 0.000004658 0.000034751 -0.000059295 0.000032969 0.000021556 -0.000015042 -0.000012327 -0.000003290 -0.000016844 -0.000016232 0.000037217 0.000017939 0.000031762 -0.000004895 0.000003256 0.000019248 -0.000003470 0.000004083 -0.000006486 0.000001197 0.000021678 0.000008461 0.000019531 0.000003476 0.000011929 0.000000034 0.000009881 0.000008322 0.000013960 0.000026236 0.000007510 0.000013567 0.000011738 -0.000013683 0.000012290 -0.000020645 0.000009652 0.000015903 0.000012241 0.000022415 0.000014478 -0.000004502 0.000041850 0.000004743 0.000014736 0.000030160 -0.000048412 -0.000003953 0.000017393 -0.000014294 -0.000028708 -0.000013434 -0.000019688 0.000011100 0.000000132 -0.000016337 0.000011078 -0.000024530 -0.000012044 -0.000004672 -0.000028086 -0.000000852 0.000028191 -0.000043994 0.000028568 208.12599999999992 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s3;s2s4s7;s5;s6;s3s9;s4s10;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000283984 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s3;s2s4s7;s5;s6;s3s9;s4s10;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7754.inp" -scrdir="/scratch/" chk=000283984-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 000283984 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000397 0.000092 0.017482 0.005147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.397837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.9642628275 204 472 204 63 63 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 38 38 38 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 0 208.12599999999992 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s3;s2s4s7;s5;s6;s3s9;s4s10;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665303 0.000000 2.407019 2.776887 0.000000 2.778385 2.407283 3.685758 0.000000 1.506035 4.871566 2.936716 4.178833 0.000000 4.873886 1.506692 4.177874 2.938365 6.212143 0.000000 1.454930 2.401861 1.460183 2.415177 2.471886 3.788684 0.000000 2.403447 1.453915 2.413729 1.461251 3.788627 2.472735 1.530273 0.000000 2.478382 5.065608 2.480912 5.073061 1.556207 6.478121 2.857383 4.254334 0.000000 5.067368 2.477424 5.071456 2.481623 6.478131 1.555909 4.253953 2.857584 7.084077 0.000000 2.860192 4.126976 1.477880 4.807981 2.567439 5.585310 2.393205 3.734031 1.542182 6.419046 0.000000 4.129451 2.858802 4.806665 1.477591 5.587099 2.567276 3.734523 2.393314 6.420776 1.542273 6.083033 0.000000 2.387120 6.039504 4.216745 4.947393 1.535505 7.239969 3.727795 4.768953 2.551876 7.352661 3.901540 6.226413 0.000000 2.502889 5.309264 3.751702 4.524645 1.546934 6.681877 3.068856 4.416257 2.585177 6.793651 3.213606 5.994731 2.536009 0.000000 6.039815 2.387192 4.944946 4.218089 7.237142 1.535290 4.767114 3.727539 7.349499 2.552030 6.221614 3.901555 8.421255 7.533040 0.000000 5.313277 2.503625 4.524172 3.753180 6.683949 1.546736 4.417238 3.070159 6.795651 2.585296 5.994067 3.213674 7.538426 7.450994 2.535541 0.000000 2.123423 2.650483 2.110666 2.676657 2.749677 4.067967 1.112460 2.180655 3.233523 4.410099 2.635339 4.047045 4.148283 2.739929 4.801512 5.006588 0.000000 2.652283 2.123486 2.674705 2.110616 4.068525 2.751743 2.180539 1.112425 4.411142 3.234915 4.046694 2.635774 4.804212 5.006345 4.149419 2.743000 3.105371 0.000000 2.784484 5.352864 2.759131 5.373666 2.173657 6.653581 3.304822 4.465776 1.105545 7.319139 2.164277 6.597213 2.644039 3.511102 7.625385 6.718993 3.957627 4.341901 0.000000 3.442326 6.042109 3.437707 6.052547 2.196409 7.491195 3.840535 5.298269 1.107747 8.093883 2.184532 7.442582 2.928732 2.761315 8.276201 7.861082 4.011471 5.511716 1.791594 0.000000 6.044650 3.442209 6.051669 3.437997 7.492095 2.196776 5.298449 3.841307 8.094923 1.107754 7.441549 2.184317 8.280673 7.859547 2.929817 2.762638 5.510874 4.013916 8.255821 9.127365 0.000000 5.352353 2.782640 5.370828 2.759129 6.650989 2.173236 4.463670 3.303819 7.316602 1.105569 6.593549 2.164236 7.625685 6.714160 2.644205 3.511053 4.338989 3.957831 7.704727 8.251874 1.791594 0.000000 3.302717 4.271522 2.122405 4.974270 2.901879 5.770947 2.669236 4.060723 2.207357 6.530425 1.111864 6.301510 4.368259 2.974961 6.227549 6.429718 2.423549 4.625038 3.101107 2.517211 7.598903 6.517532 0.000000 3.833416 4.678163 2.062765 5.693277 3.527073 6.058992 3.317853 4.475230 2.199212 7.078814 1.101599 6.866818 4.704323 4.234778 6.569806 6.299679 3.624104 4.642431 2.466293 2.586992 8.051250 7.310220 1.797990 0.000000 4.681015 3.832304 5.692656 2.062608 6.061794 3.526758 4.476451 3.318367 7.081465 2.198895 6.867834 1.101676 6.575575 6.301702 4.704324 4.234482 4.643682 3.624572 7.314526 8.053190 2.585358 2.466357 7.006532 7.729441 0.000000 4.276054 3.301495 4.973538 2.122417 5.775174 2.901247 4.062351 2.669948 6.534334 2.207177 6.302820 1.111907 6.235387 6.432848 4.367763 2.974553 4.626419 2.424643 6.523468 7.602473 2.517025 3.100968 6.701034 7.006530 1.797889 0.000000 2.648488 6.246493 4.852076 4.751120 2.179910 7.340696 4.055688 4.904247 3.513075 7.217725 4.718327 5.965768 1.103977 2.737482 8.576978 7.721989 4.376293 4.999753 3.687993 3.907854 8.107839 7.443495 5.063254 5.619134 6.136473 6.015684 0.000000 2.573635 6.052255 4.224455 5.048237 2.176478 7.149771 3.905133 4.739740 2.797036 7.337051 4.101357 6.184272 1.103588 3.493616 8.413432 7.220483 4.576971 4.518410 2.439723 3.340141 8.190080 7.763597 4.799126 4.758693 6.617983 6.000386 1.787657 0.000000 3.378051 6.975233 4.919723 5.995852 2.185300 8.239711 4.604491 5.773427 2.806428 8.401841 4.298597 7.308217 1.105311 2.840003 9.358479 8.549339 4.913572 5.834346 2.923357 2.754530 9.351702 8.630369 4.691226 4.986906 7.642012 7.338730 1.796346 1.796933 0.000000 2.652691 5.374383 4.337408 4.147379 2.179319 6.615284 3.319298 4.401414 3.523244 6.472646 4.099759 5.561127 2.820415 1.103715 7.529828 7.467932 2.928120 5.046361 4.333863 3.816912 7.503178 6.332400 3.860548 5.170992 5.689871 6.066112 2.572189 3.784463 3.279790 0.000000 3.451241 6.378608 4.606541 5.610505 2.187089 7.772062 4.108443 5.494601 2.934143 7.897809 3.791701 7.073860 2.730141 1.105438 8.594425 8.511610 3.792954 6.027649 3.831440 2.688931 8.961900 7.801897 3.518622 4.679511 7.341829 7.483918 2.980788 3.777033 2.585277 1.792432 0.000000 2.899563 4.914330 3.468776 4.541304 2.224876 6.339416 2.915987 4.303793 2.796894 6.565886 2.882150 6.004714 3.515587 1.104293 6.993999 7.238164 2.273019 5.050616 3.852834 2.956489 7.664800 6.376714 2.298420 3.880663 6.378447 6.560876 3.793693 4.368839 3.820833 1.788112 1.783228 0.000000 6.052238 2.574310 5.046931 4.225898 7.146546 2.176448 4.738289 3.905223 7.333822 2.796260 6.180189 4.100954 8.412577 7.214468 1.103594 3.493372 4.516006 4.578203 7.763117 8.185259 3.339458 2.438594 5.993216 6.613364 4.758200 4.798399 8.523844 8.548426 9.308380 7.169624 8.253930 6.577823 0.000000 6.245072 2.647687 4.746949 4.852366 7.335648 2.179691 4.900556 4.054129 7.212169 3.513033 5.958444 4.717750 8.574690 7.714253 1.103977 2.737628 4.995069 4.376422 7.440969 8.100975 3.909543 3.687512 6.005042 6.128155 5.618627 5.062440 8.866220 8.522796 9.454985 7.865328 8.732245 7.121126 1.787666 0.000000 6.976592 3.378323 5.993412 4.922043 8.237964 2.185134 5.772276 4.604924 8.399311 2.808070 7.303559 4.299986 9.359994 8.545062 1.105306 2.838830 5.832397 4.915308 8.630742 9.347809 2.757175 2.925801 7.331032 7.635940 4.988355 4.691675 9.459173 9.310676 10.330367 8.473904 9.619810 8.035935 1.796803 1.796332 0.000000 5.386797 2.657918 4.154587 4.344972 6.625536 2.179433 4.409849 3.327638 6.482660 3.524092 5.567374 4.103877 7.543647 7.475247 2.815364 1.103673 5.052831 2.939555 6.345695 7.512628 3.817203 4.333786 6.068911 5.694170 5.174478 3.865088 7.881116 7.184619 8.486344 7.652987 8.488460 7.209574 3.781482 2.566479 3.271508 0.000000 4.913183 2.895433 4.532904 3.468190 6.336409 2.224614 4.299013 2.912244 6.561507 2.800684 5.997161 2.884531 6.994984 7.234227 3.515517 1.104229 5.046154 2.269554 6.374660 7.660190 2.964262 3.855675 6.551928 6.368926 3.883746 2.301053 7.125667 6.578967 8.035755 7.200210 8.277274 7.186548 4.368615 3.791924 3.822905 1.787894 0.000000 6.380533 3.452869 5.611624 4.603614 7.772843 2.186798 5.494905 4.107868 7.900193 2.929728 7.074886 3.785439 8.597727 8.510139 2.734159 1.105493 6.027429 3.793564 7.807200 8.964077 2.684193 3.828539 7.482438 7.342629 4.671890 3.510562 8.736983 8.257879 9.622454 8.478508 9.581060 8.280744 3.779745 2.989083 2.587923 1.792564 1.783124 0.000000 C12H22O4 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 0 208.12599999999992 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38OOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s3;s2s4s7;s5;s6;s3s9;s4s10;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0787593 0.2866263 0.2554821 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= 9870 NPrTT= 49230 LenC2= 9019 LenP2D= 29207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.63D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -770.015661033084 -770.115172181282 -0.099511148198 -770.343586179947 -0.228413998665 -770.352693915043 -0.009107735096 -770.358320867075 -0.005626952032 -770.358460115713 -0.000139248638 -770.358469500661 -0.000009384948 -770.358471459975 -0.000001959314 -770.358508742164 -0.000037282188 -770.358509054380 -0.000000312216 -770.358509042790 0.000000011589 -770.358509090834 -0.000000048044 -770.358509094150 -0.000000003315 -770.358509094183 -0.000000000033 -770.358509094188 -0.000000000005 -770.358509094 15 7.666152943230e+02 -4.306236706837e+03 1.516298640592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943013. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 1.31D+02 2.35D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 2.56D+01 6.82D-01. 114 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 3.46D-02 2.02D-02. 114 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 9.57D-06 2.59D-04. 53 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 5.19D-10 1.92D-06. 3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 4.38D-14 1.65D-08. 1 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 6.90D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 513 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.282 -1.258 135.544 -0.026 0.331 119.298 234.370 1.372 218.004 5.380 1.701 197.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2366.100S 2018-03-26T18:45:58.000+02:00 -18.75756 -18.75745 -18.75340 -18.75328 -9.98324 -9.98315 -9.95928 -9.95918 -9.94189 -9.94180 -9.89719 -9.89718 -9.88507 -9.88497 -9.88004 -9.87997 -0.97036 -0.95085 -0.90066 -0.89181 -0.74539 -0.72851 -0.66389 -0.66244 -0.63643 -0.62274 -0.62037 -0.57647 -0.55779 -0.53840 -0.50126 -0.47836 -0.44606 -0.44353 -0.43688 -0.42151 -0.41233 -0.40721 -0.39400 -0.39254 -0.38631 -0.38189 -0.36795 -0.36402 -0.34966 -0.34711 -0.33936 -0.33723 -0.32530 -0.31915 -0.31752 -0.30769 -0.30303 -0.29681 -0.29630 -0.27787 -0.26870 -0.25821 -0.25811 -0.21323 -0.20478 -0.20429 -0.19782 0.03931 0.05697 0.07495 0.08482 0.08966 0.09425 0.09555 0.09770 0.10584 0.11417 0.12455 0.12549 0.13250 0.13352 0.13363 0.14115 0.14219 0.15644 0.15743 0.16323 0.16498 0.17156 0.18018 0.18119 0.18403 0.18703 0.18863 0.19522 0.20297 0.20395 0.20885 0.20976 0.21065 0.22021 0.22715 0.24108 0.25528 0.25889 0.26529 0.26873 0.27410 0.29325 0.29644 0.30537 0.31450 0.32257 0.32828 0.32993 0.33818 0.35048 0.35148 0.35616 0.36505 0.37575 0.37693 0.38139 0.38918 0.39664 0.41138 0.41347 0.42754 0.43175 0.43436 0.44701 0.44995 0.47201 0.49991 0.52536 0.53166 0.53713 0.55274 0.58145 0.59112 0.62702 0.62814 0.69108 0.78573 0.78844 0.83386 0.84525 0.85688 0.87510 0.89853 0.90846 0.91537 0.92207 0.92400 0.93551 0.96382 0.97001 0.97402 0.98032 0.99608 1.01083 1.02976 1.03853 1.04995 1.07688 1.08640 1.10708 1.10858 1.10875 1.11414 1.13333 1.14065 1.15838 1.15872 1.16367 1.19557 1.20146 1.21366 1.22959 1.24362 1.27340 1.28031 1.28343 1.33871 1.34350 1.35381 1.42491 1.48453 1.76774 1.79121 1.81585 1.82519 22.43503 22.48803 22.54734 22.55525 22.55879 22.60212 22.63977 22.64075 22.64724 22.64907 22.66752 22.67113 41.55086 41.56140 41.57662 41.58837 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.267196 -0.267161 -0.221992 -0.222272 0.364527 0.364468 -0.036141 -0.036242 -0.418325 -0.418305 -0.341695 -0.341712 -0.733886 -0.734958 -0.733531 -0.734109 0.201943 0.201777 0.227610 0.197831 0.197827 0.227545 0.190117 0.232445 0.232339 0.190074 0.231477 0.232926 0.198182 0.246754 0.216341 0.214061 0.232886 0.231456 0.198163 0.246388 0.214269 0.216117 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 O O O O C C C C C C C C C C C C -0.267196 -0.267161 -0.221992 -0.222272 0.364527 0.364468 0.165802 0.165535 0.007116 0.007067 0.080868 0.080700 -0.071301 -0.057802 -0.071025 -0.057334 0.00000 -3.18973537e-03 4.86435799e-03 1.80458445e-03 1.68282245e+02 -1.25798084e+00 1.35544143e+02 -2.62469041e-02 3.31461351e-01 1.19297936e+02 -22.8056 -11.5514 -0.0006 0.0000 0.0006 6.5869 14.9091 54.9322 82.6221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9005 54.9317 82.6218 125.1216 142.2719 146.6555 153.9065 158.1606 193.4032 199.9848 210.6578 248.6499 268.9251 284.7887 300.8710 312.7256 317.7697 350.7062 386.5485 417.2023 422.0202 445.0477 460.7961 467.5925 492.7702 522.7507 540.5851 633.1556 658.6739 700.4537 729.3988 796.9448 820.6444 836.2539 852.5188 897.9167 910.1067 926.2778 926.5948 927.5593 932.4120 950.1873 961.7009 973.4781 975.7649 999.5155 999.7948 1040.7393 1041.0385 1046.5891 1054.3560 1138.9915 1139.5010 1152.4305 1186.0944 1209.3402 1221.7155 1224.6379 1236.9322 1241.7970 1260.2675 1261.5786 1289.2174 1295.7282 1300.4746 1342.0672 1343.3639 1353.5137 1355.9617 1372.4225 1373.4786 1388.8826 1389.1151 1401.3593 1434.8498 1434.9987 1452.2226 1452.3313 1460.9971 1461.5600 1468.7867 1468.9830 1473.8493 1474.8120 1486.1770 1486.3334 2947.5311 2950.4334 2951.8368 2961.7573 2985.5761 2985.8318 2987.8244 2987.8502 2993.6046 2993.9228 3058.5105 3058.6798 3077.7817 3077.8680 3084.3774 3085.1149 3087.1817 3087.2856 3094.5068 3094.5599 3097.5257 3097.6183 3.5958 3.3753 3.9996 3.2622 2.1613 1.3276 1.2843 1.9858 1.3510 1.0848 2.3251 2.3313 3.0792 2.5673 2.2158 3.0701 3.0301 2.5691 2.2206 2.6639 3.0046 2.8664 3.3427 3.6236 3.7448 3.2436 3.9588 3.4730 2.7421 3.6419 3.3244 3.0027 3.8493 3.8441 2.7824 2.4029 2.5383 1.5001 1.5199 3.8629 3.8138 2.4370 2.0519 1.5455 1.5436 2.0567 2.1265 1.7082 2.0447 2.6365 4.8050 1.8033 1.8759 2.3486 1.5564 1.7763 1.6508 1.4666 1.7791 1.9120 2.0688 2.0949 1.2544 1.2576 1.1669 1.4762 1.4850 1.2556 1.2645 1.2526 1.2554 1.2145 1.2123 1.9465 1.0854 1.0872 1.0587 1.0588 1.0733 1.0824 1.0557 1.0560 1.0692 1.0737 1.0547 1.0546 1.0797 1.0695 1.0703 1.0823 1.0360 1.0365 1.0414 1.0416 1.0543 1.0542 1.1009 1.1009 1.0984 1.0985 1.0965 1.0966 1.0994 1.0994 1.0999 1.0999 1.0997 1.0996 0.0005 0.0060 0.0161 0.0301 0.0258 0.0168 0.0179 0.0293 0.0298 0.0256 0.0608 0.0849 0.1312 0.1227 0.1182 0.1769 0.1803 0.1862 0.1955 0.2732 0.3153 0.3345 0.4182 0.4668 0.5358 0.5222 0.6816 0.8203 0.7009 1.0528 1.0421 1.1236 1.5274 1.5839 1.1914 1.1415 1.2387 0.7583 0.7689 1.9582 1.9535 1.2963 1.1181 0.8629 0.8659 1.2106 1.2524 1.0901 1.3056 1.7015 3.1472 1.3784 1.4351 1.8377 1.2901 1.5306 1.4518 1.2959 1.6038 1.7371 1.9360 1.9644 1.2284 1.2440 1.1628 1.5666 1.5790 1.3552 1.3698 1.3901 1.3954 1.3803 1.3782 2.2521 1.3166 1.3190 1.3155 1.3158 1.3498 1.3623 1.3419 1.3425 1.3684 1.3759 1.3725 1.3727 5.5267 5.4855 5.4946 5.5937 5.4410 5.4444 5.4774 5.4786 5.5667 5.5673 6.0676 6.0684 6.1306 6.1312 6.1460 6.1496 6.1737 6.1738 6.2055 6.2059 6.2164 6.2166 0.5202 5.4443 3.0250 0.0000 0.0063 0.8298 0.1163 2.0491 0.0011 0.4982 0.0002 5.4881 0.0001 0.0002 0.6956 0.0006 4.1589 0.0001 2.0162 4.4269 0.0002 0.0001 0.0031 7.9944 4.8339 0.0005 17.9913 0.0003 9.6963 13.6130 0.0003 22.7638 29.1615 0.0027 0.0004 44.7020 0.0196 6.8052 3.3517 0.1057 163.7769 0.0699 60.8257 0.0085 21.1533 29.3802 44.3009 34.4036 3.4676 0.0089 229.4486 0.0537 109.2067 0.0022 73.5935 0.0018 22.8621 0.0054 37.9543 0.0206 62.8171 1.5871 3.1256 11.6126 0.0005 0.2201 23.1561 16.7829 0.0363 0.1733 67.9096 43.0488 0.0134 0.0001 10.1592 1.7618 15.5534 0.0123 1.4299 0.0314 0.2923 8.2362 29.1674 0.3695 15.6453 8.2795 0.1027 85.8931 2.4441 108.0624 0.0017 66.0876 2.8366 18.1365 80.8887 0.5530 26.5490 26.0464 27.4136 37.1626 33.2084 27.7544 52.6448 0.2592 9.8158 50.0564 4.6463 63.1479 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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