Gaussian 09 GINC-KIMIK2032 CBGUSER 000146666 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.21039999999977 0 1 AuxInfo=1/0/N:19,24,25,26,18,17,12,15,14,23,10,9,8,11,13,16,20,21,7,22,4,5,6,1,2,3/E:(2,3)(5,6)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:46OOOOOOCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s12;s1s10;s11;s3s13s15;s9;s9;s10;s4s18;s5s17;s6s20s21;s2s3;s4;s5;s6;s7;s12;s14;s15;s17;s18;s19;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12715.inp" -scrdir="/scratch/" chk=000146666.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 000146666 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 17 17 18 18 19 19 19 20 21 23 23 24 24 24 25 25 25 26 26 26 11 14 13 23 16 23 20 24 21 25 22 26 8 9 10 27 11 12 17 18 14 19 15 13 28 16 29 16 30 21 31 20 32 33 34 35 22 22 36 37 38 39 40 41 42 43 44 45 46 1.3773 1.3738 1.361 1.4421 1.361 1.4421 1.3624 1.4262 1.3623 1.4263 1.3635 1.4257 1.5218 1.4999 1.5174 1.0997 1.4136 1.4055 1.3904 1.3906 1.3415 1.5013 1.3987 1.3805 1.0851 1.375 1.0817 1.3786 1.0846 1.3948 1.0871 1.3948 1.0869 1.0954 1.0943 1.0948 1.3949 1.3949 1.0961 1.096 1.0934 1.0947 1.0945 1.0944 1.0934 1.0946 1.0934 1.0939 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 A83 A84 11 13 16 20 21 22 8 8 8 9 9 10 7 7 11 7 7 17 7 7 14 1 1 8 8 8 13 2 2 12 1 1 10 11 11 16 3 3 13 9 9 21 9 9 20 10 10 10 33 33 34 4 4 18 5 5 17 6 6 20 2 2 2 3 3 36 4 4 4 38 38 39 5 5 5 41 41 42 6 6 6 44 44 45 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 14 23 23 24 25 26 9 10 27 10 27 27 11 12 12 17 18 18 14 19 19 8 15 15 13 28 28 12 16 16 10 29 29 16 30 30 13 15 15 21 31 31 20 32 32 33 34 35 34 35 35 18 22 22 17 22 22 20 21 21 3 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.9652 101.0091 101.0113 117.0212 117.0303 116.989 110.6572 111.9361 106.2394 110.517 110.5938 106.7457 120.2068 120.4315 119.3615 119.6728 119.713 120.6142 120.3967 117.9632 121.6202 122.4125 116.2939 121.2921 118.1714 121.2303 120.5978 125.8202 112.3357 121.8441 125.913 110.0884 123.9983 117.5374 121.3113 121.1497 112.3351 125.8803 121.7842 119.6943 120.705 119.6007 119.6966 121.3396 118.9638 111.871 110.8981 110.2688 107.5434 107.5457 108.576 119.4133 120.5917 119.995 119.4328 120.5643 120.0029 120.0164 119.9867 119.9969 113.3088 108.6747 108.672 108.6831 108.6833 108.7313 108.2529 110.4648 110.654 108.6727 108.6447 110.0884 110.7009 108.2512 110.4889 108.6309 110.063 108.6409 110.0656 107.9015 112.2412 107.9907 110.3853 108.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 23 23 13 13 13 23 23 16 16 16 24 24 20 20 20 25 25 21 21 21 26 26 22 22 22 9 9 10 10 27 27 8 8 10 10 27 27 8 8 9 9 27 27 7 7 12 12 7 7 11 11 7 7 18 18 7 7 17 17 7 7 19 19 7 7 7 14 14 14 1 1 8 8 8 8 28 28 2 2 12 12 11 11 30 30 9 9 31 31 9 9 32 32 4 4 18 18 5 5 17 17 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 11 11 14 14 13 13 23 23 23 16 16 23 23 23 20 20 24 24 24 21 21 25 25 25 22 22 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 19 19 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 8 15 10 29 12 16 3 36 37 13 15 2 36 37 18 22 38 39 40 17 22 41 42 43 20 21 44 45 46 11 12 11 12 11 12 17 18 17 18 17 18 14 19 14 19 14 19 1 15 1 15 13 28 13 28 21 31 21 31 20 32 20 32 1 29 1 29 33 34 35 33 34 35 16 30 16 30 2 16 2 16 3 15 3 15 3 13 3 13 5 22 5 22 4 22 4 22 6 21 6 21 6 20 6 20 -7.3204 172.2437 8.2205 -171.5681 -179.9188 0.0234 -0.0471 120.8707 -120.9633 -0.0353 -179.7918 0.0516 -120.8615 120.9613 -90.0373 89.9987 -179.3036 61.8205 -60.3513 -90.0571 90.0001 -60.7371 -179.6989 61.4509 60.0615 -120.0035 -96.7785 145.6057 26.5899 -114.2722 65.576 9.4825 -170.6694 125.6389 -54.5129 -117.4394 62.5559 117.9936 -62.011 0.0078 -179.9968 -8.9596 169.442 114.8737 -66.7246 -124.8088 53.5929 -1.7955 178.6618 178.3547 -1.188 -178.9235 0.825 0.926 -179.3255 -179.9932 0.0457 0.0115 -179.9497 179.9988 0.0074 -0.0059 -179.9973 0.4883 -179.7512 -177.8539 1.9066 -175.0748 64.8625 -55.4362 3.3062 -116.7565 122.9448 -178.8776 0.671 0.6918 -179.7596 179.7194 -0.2176 -0.0307 -179.9677 0.0082 179.7761 179.953 -0.2791 179.7763 0.0412 0.2269 -179.5081 -179.9581 -0.0149 0.0035 179.9467 -179.9605 0.0037 0.0311 179.9953 -0.1085 179.9566 179.9278 -0.0071 0.0204 179.9553 -179.9221 0.0128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16381 LenP2D= 50777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.29D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00261 0.00267 0.00420 0.00653 0.00782 0.00882 0.01198 0.01258 0.01385 0.01439 0.01644 0.01759 0.02004 0.02050 0.02146 0.02151 0.02173 0.02178 0.02192 0.02200 0.02226 0.02232 0.02249 0.02335 0.02349 0.02357 0.02639 0.02687 0.03061 0.03160 0.04871 0.06388 0.06536 0.07077 0.07267 0.07555 0.09392 0.09709 0.10209 0.10370 0.10693 0.10800 0.10962 0.11625 0.11865 0.14240 0.14782 0.15617 0.15821 0.15963 0.15978 0.15998 0.16000 0.16001 0.16007 0.16014 0.16028 0.16073 0.16105 0.16144 0.16316 0.16630 0.17202 0.20570 0.21794 0.22971 0.23263 0.23324 0.23528 0.23879 0.24179 0.24667 0.24796 0.24871 0.24929 0.25020 0.25072 0.25139 0.26442 0.27340 0.29676 0.30122 0.31918 0.32245 0.32630 0.33081 0.33726 0.33828 0.33979 0.34085 0.34190 0.34218 0.34277 0.34295 0.34315 0.34404 0.34409 0.34470 0.34544 0.34919 0.35137 0.35179 0.35220 0.35406 0.35508 0.35841 0.36550 0.38003 0.38207 0.38901 0.40678 0.42129 0.42409 0.43250 0.43826 0.44840 0.45566 0.46148 0.47384 0.47498 0.47883 0.48245 0.48849 0.49370 0.49474 0.49623 0.51595 0.53509 0.54848 0.57427 0.73550 RFO step: Lambda=-5.15590971D-08. 1 2 0.00103178 0.00000053 0.00000051 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A77 A78 A79 A80 A81 A82 A83 A84 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 2.67282 2.66795 2.68869 2.80593 2.67881 2.81268 2.67374 2.79989 2.65857 2.79715 2.67906 2.80552 2.90207 2.91570 2.88886 2.10242 2.67646 2.69532 2.66785 2.67538 2.56391 2.85733 2.68741 2.63018 2.06672 2.67083 2.06372 2.62850 2.06222 2.67534 2.07058 2.65971 2.06875 2.08616 2.09093 2.09495 2.69437 2.68676 2.07964 2.09185 2.08001 2.09110 2.08728 2.09233 2.08002 2.08265 2.08748 2.08042 2.08937 2.04080 1.82863 1.82826 2.00666 2.04610 1.97843 1.94514 1.94068 1.88965 1.94971 1.85076 1.88360 2.12563 2.08613 2.07139 2.10004 2.10176 2.08097 2.12499 2.04865 2.10954 2.13643 1.99731 2.14941 2.06527 2.10062 2.11709 2.23488 1.92272 2.12473 2.19093 1.91861 2.17363 2.02907 2.10336 2.15074 1.92797 2.22826 2.12645 2.11333 2.11458 2.05517 2.09753 2.11553 2.07012 1.95349 1.93801 1.93342 1.88738 1.88355 1.86467 2.06368 2.10814 2.10901 2.03774 2.15233 2.08996 2.11228 2.09652 2.07438 1.87813 1.90328 1.90539 1.90085 1.89944 1.97438 1.83835 1.91929 1.93603 1.91745 1.93023 1.92102 1.92005 1.83144 1.93667 1.91666 1.92183 1.93542 1.92500 1.84211 1.92005 1.92818 1.92518 1.92180 -0.06375 3.06920 0.06880 -3.06729 3.02427 -0.16185 0.25458 2.31389 -1.80421 0.15528 -3.02036 -0.25236 -2.31324 1.81028 -2.07941 1.13520 -3.11245 1.10564 -1.02348 2.28632 -0.94092 -1.09930 3.12319 1.03179 1.23319 -1.90540 -1.03110 -3.11400 1.09644 -2.08442 1.04754 0.10337 -3.04785 2.16977 -0.98145 -1.94522 1.16489 2.15520 -1.01788 0.10741 -3.06567 -0.10075 3.03520 2.08449 -1.06275 -2.17079 0.96516 -0.02618 3.12481 3.12497 -0.00723 -3.13506 -0.01497 -0.00280 3.11729 3.13459 -0.02341 0.02410 -3.13389 -3.12682 0.01219 -0.01637 3.12264 0.01968 -3.12820 -3.11608 0.01923 -3.14116 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-0.00017 0.00003 0.00004 0.00004 0.00010 0.00005 0.00004 -0.00001 0.00008 0.00003 0.00007 0.00003 -0.00003 -0.00011 0.00001 -0.00007 -0.00006 0.00003 -0.00001 0.00009 -0.00013 -0.00004 -0.00005 0.00004 -0.00010 -0.00014 -0.00008 -0.00013 0.00010 0.00006 0.00014 0.00011 0.00006 0.00009 -0.00005 -0.00001 2.67283 2.66796 2.68874 2.80595 2.67888 2.81268 2.67401 2.79985 2.65834 2.79708 2.67900 2.80538 2.90208 2.91570 2.88881 2.10240 2.67648 2.69530 2.66778 2.67544 2.56390 2.85733 2.68740 2.63018 2.06672 2.67080 2.06372 2.62850 2.06222 2.67543 2.07058 2.65962 2.06873 2.08616 2.09093 2.09494 2.69434 2.68675 2.07964 2.09183 2.08002 2.09110 2.08729 2.09238 2.08001 2.08263 2.08747 2.08042 2.08938 2.04079 1.82860 1.82823 2.00643 2.04626 1.97864 1.94506 1.94068 1.88964 1.94973 1.85083 1.88360 2.12558 2.08617 2.07139 2.10010 2.10166 2.08099 2.12497 2.04863 2.10957 2.13642 1.99734 2.14939 2.06527 2.10063 2.11708 2.23488 1.92274 2.12471 2.19090 1.91862 2.17366 2.02907 2.10337 2.15073 1.92799 2.22823 2.12646 2.11335 2.11461 2.05512 2.09746 2.11552 2.07020 1.95350 1.93800 1.93342 1.88737 1.88354 1.86468 2.06370 2.10804 2.10909 2.03777 2.15237 2.08989 2.11243 2.09637 2.07439 1.87817 1.90328 1.90536 1.90085 1.89943 1.97438 1.83840 1.91935 1.93607 1.91742 1.93015 1.92098 1.92007 1.83152 1.93666 1.91655 1.92177 1.93551 1.92503 1.84213 1.92010 1.92819 1.92516 1.92172 -0.06425 3.06864 0.06938 -3.06672 3.02429 -0.16179 0.25451 2.31385 -1.80428 0.15526 -3.02029 -0.25230 -2.31321 1.81031 -2.07865 1.13600 -3.11284 1.10522 -1.02391 2.28666 -0.94068 -1.09982 3.12274 1.03119 1.23173 -1.90681 -1.03140 -3.11433 1.09617 -2.08352 1.04832 0.10423 -3.04711 2.17063 -0.98071 -1.94452 1.16543 2.15595 -1.01729 0.10810 -3.06514 -0.10155 3.03461 2.08360 -1.06342 -2.17158 0.96458 -0.02643 3.12463 3.12483 -0.00730 -3.13491 -0.01482 -0.00277 3.11733 3.13442 -0.02366 0.02410 -3.13398 -3.12657 0.01243 -0.01628 3.12272 0.01979 -3.12806 -3.11618 0.01915 -3.14134 1.03074 -1.03830 -0.00513 -2.11623 2.09791 -3.12213 0.01477 0.01068 -3.13560 3.10154 0.00906 -0.01834 -3.11083 0.00399 -3.10596 3.10440 -0.00556 -3.10839 -0.00424 0.03803 -3.14101 3.06516 0.00608 -0.06050 -3.11957 -3.09017 -0.02168 0.05395 3.12244 -0.02054 3.11805 -3.08716 0.05143 0.04190 -3.09672 3.09529 -0.04332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000011 0.003451 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.648705e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 17 17 18 18 19 19 19 20 21 23 23 24 24 24 25 25 25 26 26 26 11 14 13 23 16 23 20 24 21 25 22 26 8 9 10 27 11 12 17 18 14 19 15 13 28 16 29 16 30 21 31 20 32 33 34 35 22 22 36 37 38 39 40 41 42 43 44 45 46 1.4144 1.4118 1.4228 1.4848 1.4176 1.4884 1.4149 1.4816 1.4069 1.4802 1.4177 1.4846 1.5357 1.5429 1.5287 1.1126 1.4163 1.4263 1.4118 1.4158 1.3568 1.512 1.4221 1.3918 1.0937 1.4133 1.0921 1.3909 1.0913 1.4157 1.0957 1.4075 1.0947 1.104 1.1065 1.1086 1.4258 1.4218 1.1005 1.107 1.1007 1.1066 1.1045 1.1072 1.1007 1.1021 1.1046 1.1009 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 A82 A83 A84 11 13 16 20 21 22 8 8 8 9 9 10 7 7 11 7 7 17 7 7 14 1 1 8 8 8 13 2 2 12 1 1 10 11 11 16 3 3 13 9 9 21 9 9 20 10 10 10 33 33 34 4 4 18 5 5 17 6 6 20 2 2 2 3 3 36 4 4 4 38 38 39 5 5 5 41 41 42 6 6 6 44 44 45 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 14 23 23 24 25 26 9 10 27 10 27 27 11 12 12 17 18 18 14 19 19 8 15 15 13 28 28 12 16 16 10 29 29 16 30 30 13 15 15 21 31 31 20 32 32 33 34 35 34 35 35 18 22 22 17 22 22 20 21 21 3 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.9291 104.7728 104.7515 114.9734 117.2331 113.3555 111.4482 111.1928 108.2689 111.71 106.0408 107.9223 121.7898 119.5263 118.6817 120.3234 120.4217 119.2306 121.7528 117.3789 120.8675 122.4085 114.4376 123.152 118.3312 120.3566 121.3004 128.0492 110.1636 121.7379 125.5309 109.9283 124.54 116.2572 120.5138 123.2284 110.4648 127.6698 121.8364 121.0847 121.1563 117.7526 120.1796 121.2109 118.6093 111.9267 111.0397 110.7768 108.1388 107.9194 106.8378 118.2402 120.7875 120.8376 116.7542 123.3195 119.7457 121.0247 120.1219 118.8531 107.6091 109.05 109.1709 108.9104 108.8297 113.1238 105.3297 109.9673 110.9261 109.862 110.5938 110.0664 110.011 104.9338 110.9631 109.8166 110.1128 110.8913 110.2945 105.5453 110.011 110.4765 110.3048 110.1108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 23 23 13 13 13 23 23 16 16 16 24 24 20 20 20 25 25 21 21 21 26 26 22 22 22 9 9 10 10 27 27 8 8 10 10 27 27 8 8 9 9 27 27 7 7 12 12 7 7 11 11 7 7 18 18 7 7 17 17 7 7 19 19 7 7 7 14 14 14 1 1 8 8 8 8 28 28 2 2 12 12 11 11 30 30 9 9 31 31 9 9 32 32 4 4 18 18 5 5 17 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 11 11 14 14 13 13 23 23 23 16 16 23 23 23 20 20 24 24 24 21 21 25 25 25 22 22 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 19 19 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 8 15 10 29 12 16 3 36 37 13 15 2 36 37 18 22 38 39 40 17 22 41 42 43 20 21 44 45 46 11 12 11 12 11 12 17 18 17 18 17 18 14 19 14 19 14 19 1 15 1 15 13 28 13 28 21 31 21 31 20 32 20 32 1 29 1 29 33 34 35 33 34 35 16 30 16 30 2 16 2 16 3 15 3 15 3 13 3 13 5 22 5 22 4 22 4 22 6 21 6 21 6 20 6 -3.6527 175.852 3.9418 -175.7426 173.2777 -9.2735 14.5862 132.5763 -103.3736 8.8967 -173.0539 -14.4589 -132.5391 103.7212 -119.1417 65.0423 -178.33 63.3485 -58.6409 130.9966 -53.9107 -62.9852 178.9455 59.1172 70.6566 -109.1711 -59.0779 -178.4191 62.8216 -119.4285 60.0197 5.9227 -174.6291 124.3188 -56.2331 -111.453 66.7432 123.4838 -58.32 6.1539 -175.6499 -5.7723 173.9043 119.4325 -60.8908 -124.377 55.2996 -1.4999 179.0386 179.0475 -0.414 -179.6259 -0.858 -0.1606 178.6073 179.5985 -1.3411 1.381 -179.5587 -179.1537 0.6985 -0.9379 178.9143 1.1275 -179.2327 -178.538 1.1018 -179.9753 59.0668 -59.4803 -0.2956 -121.2536 120.1994 -178.8908 0.8437 0.6098 -179.6557 177.7009 0.517 -1.0549 -178.2388 0.2304 -177.9523 177.8683 -0.3144 -178.0939 -0.2451 2.1796 -179.9716 175.6282 0.3508 -3.4631 -178.7406 -177.048 -1.2341 3.0959 178.9098 -1.1823 178.6475 -176.8893 2.9405 2.3973 -177.4341 177.35 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:19,24,25,26,18,17,12,15,14,23,10,9,8,11,13,16,20,21,7,22,4,5,6,1,2,3/E:(2,3)(5,6)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:46OOOOOOCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s12;s1s10;s11;s3s13s15;s9;s9;s10;s4s18;s5s17;s6s20s21;s2s3;s4;s5;s6;s7;s12;s14;s15;s17;s18;s19;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.475357 0.000000 4.794764 2.409409 0.000000 5.789971 7.283834 7.770823 0.000000 7.571145 7.467330 9.111767 4.789356 0.000000 7.598964 8.020661 9.218669 2.770411 2.769107 0.000000 2.921748 4.979174 5.643560 4.880903 4.880355 5.644562 0.000000 2.445901 3.681955 4.122439 5.250342 5.817324 6.343222 1.521836 0.000000 3.923444 5.393120 6.305064 3.648736 3.648573 4.144643 1.499919 2.485208 0.000000 2.418507 6.192610 6.399106 5.239700 5.817264 6.338266 1.517401 2.518696 2.479447 0.000000 1.377334 4.102721 3.668660 5.661346 7.067308 7.248520 2.545357 1.413574 3.535726 2.814424 0.000000 3.710966 2.440786 3.574914 5.717239 5.770559 6.474162 2.541308 1.405511 3.108914 3.828786 2.433511 0.000000 4.126623 1.361028 2.272694 6.455993 6.962965 7.440430 3.793958 2.390262 4.366402 4.900883 2.750476 1.380507 0.000000 1.373820 6.308952 5.999350 5.633138 7.006189 7.202019 2.482385 2.783574 3.476854 1.341536 2.357769 4.184913 4.952833 0.000000 2.358042 3.572764 2.439756 6.430344 8.083466 8.137659 3.839921 2.451252 4.712381 4.208473 1.398746 2.829499 2.405841 3.610563 0.000000 3.611142 2.272724 1.361002 6.772206 8.002542 8.194204 4.292058 2.770421 5.015299 5.050016 2.374918 2.408170 1.374962 4.728228 1.378645 0.000000 5.245132 5.891512 7.215499 4.152149 2.380949 3.660765 2.499594 3.535402 1.390443 3.534085 4.769512 3.776338 5.088759 4.706694 5.886673 5.983173 0.000000 3.938040 5.773885 6.374783 2.380820 4.151881 3.660974 2.500269 3.054933 1.390636 3.044885 3.704099 3.734782 4.739106 3.660870 4.748461 5.159909 2.415903 0.000000 3.785068 7.511330 7.875109 5.746562 5.735884 6.466125 2.587084 3.900678 3.131475 1.501345 4.310944 5.092035 6.272772 2.483082 5.700857 6.522431 3.764227 3.773080 0.000000 5.276945 6.579558 7.345059 1.362421 3.664157 2.389143 3.781940 4.345413 2.408593 4.336720 5.028128 4.784431 5.723945 4.987387 5.953854 6.232640 2.789777 1.394834 4.805268 0.000000 6.312662 6.683088 8.085596 3.664481 1.362289 2.388731 3.781449 4.695657 2.408405 4.693092 5.857507 4.816969 6.016693 5.798696 6.895961 6.929683 1.394842 2.789637 4.798221 2.416029 0.000000 6.325979 6.996663 8.143697 2.395093 2.394597 1.363509 4.281053 5.024069 2.781134 5.018444 5.964716 5.245769 6.295581 5.914944 6.924764 7.038761 2.416011 2.415962 5.242591 1.394948 1.394885 0.000000 5.766567 1.442133 1.442109 8.026539 8.787293 9.091220 5.948216 4.498669 6.459761 6.970097 4.481503 3.521512 2.163745 6.823357 3.519862 2.163740 7.130209 6.661835 8.383614 7.499570 7.918632 8.087389 0.000000 6.260083 6.936098 7.366435 1.426189 5.511654 3.394365 5.592317 5.604285 4.450480 6.138332 5.931706 5.819368 6.292841 6.395144 6.414911 6.565913 4.965777 3.218320 6.870456 2.378184 4.467409 3.233565 7.545091 0.000000 8.277985 8.745284 10.317845 5.511803 1.426259 3.394074 5.592161 6.752048 4.450697 6.261057 7.957669 6.887181 8.154656 7.509495 9.092043 9.143600 3.218818 4.965855 5.830385 4.467264 2.378248 3.233241 10.067882 6.440579 0.000000 8.117698 9.221388 10.210610 2.910012 3.813381 1.425709 6.419533 7.227004 4.957990 6.826884 7.984629 7.559033 8.535539 7.611121 8.931777 9.155547 4.630827 4.287202 6.774559 2.979330 3.455477 2.378282 10.220737 3.738741 3.987819 0.000000 3.697988 5.105102 6.039311 5.766448 4.835804 6.118277 1.099690 2.112185 2.149285 2.115040 3.250339 2.748795 4.055364 3.186603 4.446520 4.731552 2.581248 3.411875 2.766298 4.557505 3.973941 4.779821 6.187900 6.489418 5.470168 6.970660 0.000000 4.612898 2.734618 4.419080 5.811216 5.041234 6.083491 2.765805 2.175847 3.039330 4.232484 3.427347 1.085078 2.146658 4.862729 3.914385 3.388923 3.290465 3.877978 5.281795 4.740712 4.273505 4.907763 4.061792 5.951403 6.195756 7.275352 2.690153 0.000000 2.019464 7.310811 6.797507 6.220805 7.816370 7.904357 3.497328 3.854481 4.400339 2.143034 3.267228 5.250589 5.951862 1.081683 4.365963 5.593947 5.590379 4.467566 2.760263 5.705484 6.621595 6.670615 7.730219 7.049740 8.190254 8.155435 4.122625 5.940039 0.000000 2.590939 4.422857 2.742906 7.002829 9.053615 8.939349 4.714432 3.439177 5.597903 4.817748 2.170153 3.914015 3.390208 3.955472 1.084573 2.150318 6.840610 5.493820 6.275094 6.679586 7.824951 7.755116 4.068710 6.949276 10.027075 9.636564 5.361710 4.998823 4.488176 0.000000 5.627794 5.968421 7.457595 5.239206 2.612396 4.536185 2.713194 3.778080 2.158386 3.780776 5.103122 3.892420 5.242307 5.037501 6.215563 6.236307 1.087062 3.403718 3.866915 3.876820 2.150635 3.398431 7.280507 6.022969 3.285361 5.524298 2.327026 3.244598 5.919460 7.207417 0.000000 3.215576 5.766730 5.943927 2.600974 5.238669 4.529945 2.725218 2.948754 2.165046 2.935693 3.164879 3.829395 4.629377 3.136953 4.138563 4.755515 3.407696 1.086881 3.890129 2.143632 3.876392 3.393856 6.447782 3.273539 6.022942 4.997347 3.790454 4.254832 3.869580 4.733796 4.311998 0.000000 3.988766 8.324740 8.442454 6.363465 6.733845 7.290969 3.523294 4.669867 4.125625 2.163140 4.802809 5.952097 7.038120 2.616515 6.143437 7.117711 4.829499 4.569846 1.095390 5.579222 5.793727 6.121330 9.086315 7.516902 6.726379 7.443966 3.749173 6.250086 2.437161 6.557630 4.955286 4.502099 0.000000 4.420072 7.868584 8.375971 5.084402 5.039954 5.612384 2.907574 4.330025 2.891169 2.150255 4.868992 5.434328 6.674708 3.183691 6.262534 7.018219 3.341605 3.376098 1.094294 4.155596 4.127497 4.482043 8.811428 6.322173 5.018980 5.808201 3.188970 5.506805 3.477519 6.878149 3.610300 3.672320 1.766349 0.000000 4.422209 7.585788 8.154098 6.520417 5.707569 6.889344 2.829904 4.171120 3.503562 2.142770 4.764848 5.196557 6.427769 3.211342 6.123509 6.813320 3.832955 4.439636 1.094806 5.443957 4.961517 5.664839 8.544298 7.618008 5.729013 7.307656 2.561351 5.240586 3.546739 6.772506 3.622870 4.706596 1.766788 1.777464 0.000000 6.453043 2.072053 2.072138 8.048448 9.053337 9.124235 6.624124 5.205221 6.937440 7.680474 5.191168 4.208891 2.915731 7.534526 4.208605 2.915735 7.575290 6.979050 9.101617 7.656361 8.203619 8.241107 1.096082 7.383541 10.391328 10.253467 6.947922 4.666994 8.441449 4.677195 7.821030 6.764932 9.823755 9.436948 9.327457 0.000000 6.443889 2.071974 2.072094 9.068607 9.530250 10.033808 6.634074 5.208601 7.270226 7.636818 5.189314 4.210145 2.916318 7.486928 4.207552 2.916399 7.877446 7.597042 9.017323 8.479459 8.731651 9.009133 1.096021 8.622221 10.790468 11.196543 6.735927 4.668271 8.366928 4.673262 7.905404 7.407236 9.702685 9.522427 9.080983 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0.10830 0.12780 1.17431 0.81431 0.74791 0.67481 0.93839 0.76183 0.95996 0.18108 0.08965 0.19476 1.17431 0.81430 0.74868 0.67281 0.82660 0.86254 0.96919 0.11704 0.14526 0.20220 1.17430 0.81432 0.74970 0.66822 0.85371 0.93185 0.87489 0.13543 0.18135 0.14680 0.51805 0.23235 0.51482 0.21385 0.52103 0.22087 0.51104 0.21013 0.51698 0.22157 0.51531 0.21374 0.51365 0.25927 0.51264 0.24297 0.51331 0.26443 0.52004 0.24349 0.52003 0.24312 0.51755 0.25198 0.51863 0.25657 0.51733 0.24731 0.52012 0.25746 0.51716 0.24614 0.51945 0.26777 0.51765 0.23794 0.51892 0.25081 0.51717 0.27285 -1.1800 1.0246 0.0781 1.5647 -137.8487 -143.6825 -148.0113 -14.7941 -3.6284 -10.1526 5.3321 -0.5017 -4.8304 -14.7941 -3.6284 -10.1526 -41.5619 -0.2292 -1.6481 43.2487 -17.7191 -22.3906 -5.8113 -4.1135 22.7000 33.7564 -7880.7140 -2568.5289 -1743.7602 -274.6216 -112.2440 -102.0861 41.3457 39.8887 -51.9019 -1847.4892 -1657.1374 -731.3368 -10.8597 -52.2455 32.5542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:19,24,25,26,18,17,12,15,14,23,10,9,8,11,13,16,20,21,7,22,4,5,6,1,2,3/E:(2,3)(5,6)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:46OOOOOOCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s12;s1s10;s11;s3s13s15;s9;s9;s10;s4s18;s5s17;s6s20s21;s2s3;s4;s5;s6;s7;s12;s14;s15;s17;s18;s19;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.581296 0.000000 4.901481 2.399427 0.000000 6.113990 7.469500 8.085095 0.000000 7.792139 7.437952 9.174377 4.956414 0.000000 7.958032 8.139457 9.466008 2.880816 2.906901 0.000000 2.985640 5.086677 5.748618 4.989515 4.963742 5.810064 0.000000 2.480678 3.784086 4.214989 5.429674 5.887224 6.539533 1.535711 0.000000 4.092542 5.469078 6.430962 3.724916 3.712921 4.267201 1.542924 2.543988 0.000000 2.461784 6.308556 6.514803 5.325956 5.960882 6.527403 1.528718 2.528396 2.542164 0.000000 1.414398 4.174336 3.751974 5.939049 7.195762 7.528925 2.579928 1.416320 3.648324 2.846337 0.000000 3.762041 2.530334 3.644513 5.844028 5.738561 6.580474 2.559629 1.426304 3.110805 3.858152 2.445276 0.000000 4.179302 1.422795 2.325513 6.648326 6.939571 7.583251 3.827139 2.419863 4.400487 4.943523 2.766632 1.391831 0.000000 1.411817 6.441314 6.137181 5.822388 7.197708 7.475325 2.522063 2.814663 3.595384 1.356762 2.408830 4.239194 5.020009 0.000000 2.384785 3.645694 2.520738 6.763172 8.224253 8.451315 3.904821 2.496261 4.848070 4.263126 1.422115 2.879218 2.450764 3.673192 0.000000 3.647497 2.325555 1.417564 7.060359 8.073033 8.442270 4.348370 2.812706 5.112333 5.103343 2.389004 2.450367 1.413344 4.795171 1.390942 0.000000 5.412694 5.876694 7.261572 4.226637 2.403483 3.750579 2.563826 3.569187 1.411765 3.656646 4.853443 3.719499 5.047308 4.859537 5.979828 6.018509 0.000000 4.199714 5.902658 6.594691 2.422260 4.237533 3.761787 2.568491 3.180486 1.415750 3.109449 3.914241 3.797869 4.851730 3.820630 4.989486 5.353073 2.439153 0.000000 3.834836 7.647457 8.008654 5.676877 5.853199 6.544349 2.597919 3.924321 3.129841 1.512032 4.356652 5.135415 6.331121 2.496412 5.770872 6.593526 3.874909 3.714829 0.000000 5.564361 6.670636 7.554343 1.414880 3.766190 2.475159 3.863199 4.470197 2.447182 4.431670 5.245815 4.830929 5.819742 5.177056 6.206193 6.425651 2.812811 1.407457 4.778068 0.000000 6.543995 6.663341 8.160231 3.754731 1.406855 2.460562 3.874223 4.770997 2.461955 4.843354 5.996046 4.785951 6.000419 5.998254 7.044405 7.007016 1.415729 2.834308 4.910933 2.451697 0.000000 6.618000 7.056009 8.317279 2.469809 2.489608 1.417697 4.393076 5.155461 2.850168 5.162068 6.175608 5.283796 6.366770 6.135378 7.161028 7.209221 2.454195 2.463978 5.291674 1.425799 1.421771 0.000000 5.938512 1.484834 1.488407 8.448876 8.883635 9.413100 6.120359 4.666123 6.658020 7.149220 4.628789 3.668778 2.303574 7.022513 3.665299 2.302026 7.225443 6.968828 8.577992 7.796502 8.042834 8.333312 0.000000 7.043923 7.479068 8.168569 1.481639 5.459554 3.078061 5.995449 6.171086 4.719694 6.538547 6.672432 6.301918 6.897223 6.974494 7.261862 7.342972 5.069370 3.505407 7.038683 2.442801 4.414892 3.096785 8.406467 0.000000 8.843482 7.693126 9.597079 5.428750 1.480190 2.971691 6.110985 6.802896 4.816809 7.228249 8.108327 6.408827 7.441317 8.398594 8.980449 8.647300 3.594423 5.150044 7.255736 4.439730 2.464969 3.083974 9.141273 5.544622 0.000000 8.501515 9.419857 10.577375 3.155462 3.810997 1.484615 6.511959 7.415431 5.016719 6.932865 8.299782 7.678585 8.737921 7.850901 9.320038 9.487009 4.625092 4.390364 6.690554 3.124274 3.444991 2.425434 10.656171 3.604303 4.070412 0.000000 3.769688 5.258414 6.176304 5.833815 4.814766 6.205818 1.112552 2.160410 2.137065 2.149767 3.304474 2.809526 4.124010 3.242430 4.536293 4.819983 2.570391 3.439119 2.809196 4.583707 3.984419 4.818045 6.368814 6.815785 6.009189 6.942694 0.000000 4.664361 2.843087 4.495532 5.821693 4.902848 6.064274 2.763924 2.192517 2.958504 4.249122 3.442106 1.093664 2.171389 4.907885 3.972627 3.445624 3.137042 3.835142 5.309582 4.666519 4.127102 4.822441 4.214373 6.232069 5.502095 7.246478 2.740833 0.000000 2.058370 7.457908 6.954362 6.390801 8.028167 8.179739 3.545193 3.897824 4.519315 2.171085 3.332447 5.318964 6.035373 1.092075 4.439910 5.674959 5.759279 4.614481 2.780455 5.891620 6.837615 6.895906 7.943794 7.608571 9.275344 8.393605 4.189554 5.998682 0.000000 2.584869 4.513343 2.863142 7.367274 9.217473 9.285900 4.768111 3.476503 5.737922 4.852627 2.188442 3.970251 3.456082 3.991366 1.091282 2.188419 6.946165 5.747359 6.323180 6.959055 7.995084 8.018280 4.235689 7.865677 9.993166 10.075027 5.438725 5.063657 4.533579 0.000000 5.766850 5.926279 7.459228 5.322116 2.576124 4.613857 2.785798 3.795271 2.189584 3.927295 5.155377 3.818624 5.166964 5.190716 6.268426 6.230525 1.095705 3.442577 4.053573 3.908203 2.156276 3.432424 7.307851 6.134175 3.787163 5.480359 2.328341 3.095043 6.097456 7.269757 0.000000 3.518166 5.962789 6.244035 2.617409 5.332190 4.630005 2.792307 3.110293 2.192954 2.969136 3.435742 3.946644 4.811144 3.289180 4.448499 5.019007 3.441354 1.094734 3.782132 2.157533 3.928753 3.444438 6.837708 3.687854 6.218156 5.125765 3.841834 4.269703 3.994526 5.055050 4.365306 0.000000 4.035428 8.481417 8.598756 6.241384 6.854645 7.341592 3.546056 4.706063 4.125903 2.179812 4.860861 6.014048 7.117180 2.624132 6.223800 7.204360 4.941947 4.494845 1.103951 5.527050 5.903249 6.152184 9.302277 7.652457 8.262401 7.328191 3.820346 6.297956 2.444684 6.612024 5.151780 4.365051 0.000000 4.497240 7.922374 8.455340 4.928942 5.132952 5.623923 2.879590 4.311791 2.820976 2.170667 4.899934 5.406355 6.666676 3.233978 6.312872 7.045775 3.405838 3.227754 1.106471 4.045991 4.195551 4.463345 8.952542 6.332177 6.534222 5.654037 3.171627 5.440963 3.553869 6.922067 3.760747 3.475705 1.789842 0.000000 4.478824 7.803055 8.346187 6.476425 5.795879 6.956945 2.879451 4.246913 3.524599 2.168975 4.842607 5.309189 6.552455 3.226784 6.233669 6.940318 3.950561 4.413824 1.108600 5.430770 5.066355 5.710474 8.789580 7.796154 7.237372 7.162947 2.640193 5.351074 3.552467 6.852523 3.826998 4.650889 1.789078 1.778735 0.000000 6.741983 2.117196 2.118529 8.666951 9.306492 9.627077 6.920062 5.486916 7.283406 7.978417 5.450357 4.452139 3.127518 7.849644 4.446629 3.124008 7.813069 7.450670 9.409045 8.133119 8.482617 8.660089 1.100499 8.437386 9.412236 10.905963 7.233505 4.906865 8.765930 4.930590 7.973509 7.316263 10.143428 9.703472 9.676435 0.000000 6.417229 2.123579 2.122325 9.390495 9.462132 10.243601 6.604650 5.184462 7.293295 7.609309 5.146510 4.198113 2.922414 7.481848 4.191856 2.920189 7.797673 7.757379 9.007297 8.651193 8.702488 9.125477 1.106957 9.416187 9.753218 11.494665 6.702850 4.688583 8.379765 4.700350 7.739663 7.657837 9.720856 9.470540 9.109354 1.842086 0.000000 7.587930 8.342800 8.824205 2.066175 6.447885 3.873450 6.844813 7.000905 5.634402 7.223917 7.347858 7.221617 7.744778 7.533408 7.883451 8.052239 6.073717 4.326729 7.684987 3.333261 5.422761 4.054430 9.163212 1.100694 6.519992 4.071703 7.725347 7.237534 8.055769 8.373582 7.154030 4.317449 8.182825 6.967409 8.520490 9.142545 10.202753 0.000000 6.634506 6.582211 7.217645 2.130606 5.731978 3.747170 5.765213 5.673221 4.634683 6.436143 6.112473 5.663048 6.086911 6.774266 6.530398 6.496334 5.091494 3.489157 7.158330 2.750678 4.632201 3.508763 7.434490 1.106564 5.775416 4.534075 6.610219 5.667912 7.485810 7.134950 6.111685 3.563628 7.814230 6.590656 7.901591 7.405167 8.470832 1.806558 0.000000 7.829305 7.789389 8.755274 2.141093 4.955736 2.395512 6.419222 6.687933 5.015360 7.097789 7.363720 6.673249 7.327995 7.691087 7.986198 7.943713 5.056756 3.994792 7.495156 2.729541 4.140794 2.836430 8.824987 1.104539 4.810997 3.071955 7.110156 6.424963 8.376451 8.676317 6.066944 4.424420 8.188786 6.712958 8.146423 8.827867 9.807924 1.812952 1.811965 0.000000 8.654549 6.854607 8.870380 5.630088 2.130384 3.519578 5.997038 6.458366 4.807488 7.268850 7.770408 5.854390 6.760614 8.373754 8.506508 8.023798 3.661594 5.193518 7.507604 4.615294 2.780153 3.432796 8.298355 5.592686 1.107211 4.821794 5.890015 4.902283 9.324121 9.543051 3.797752 6.217430 8.557204 6.902705 7.489785 8.518519 8.895308 6.622215 5.612240 4.907517 0.000000 9.722320 8.492628 10.487445 6.445729 2.059666 3.853184 6.889853 7.652847 5.679189 7.981993 8.997798 7.240141 8.290240 9.211000 9.895959 9.541785 4.360712 6.128495 7.882591 5.455571 3.339588 4.069116 9.960423 6.587701 1.100700 4.738754 6.651573 6.275885 10.069900 10.926274 4.341460 7.212276 8.883734 7.164279 7.741645 10.250532 10.501163 7.530546 6.859052 5.809114 1.806590 0.000000 9.134700 8.170368 9.954712 4.953777 2.138416 2.258049 6.568096 7.239956 5.143941 7.593804 8.459512 6.916762 7.900829 8.699935 9.312708 9.026600 4.097197 5.179256 7.616627 4.208386 2.764787 2.846417 9.570527 4.915940 1.102091 3.327135 6.629435 6.103327 9.533346 10.279358 4.524750 6.198195 8.564739 6.800714 7.734652 9.761488 10.273324 5.806296 5.276530 4.056774 1.811004 1.814193 0.000000 8.040436 9.442060 10.360674 2.498289 4.576209 2.135875 6.388471 7.244912 4.961462 6.632004 7.967601 7.653628 8.665038 7.406062 8.974345 9.263691 4.882085 4.087434 6.430563 2.857218 3.912709 2.699145 10.585846 3.128225 4.974788 1.104648 6.967465 7.373897 7.862021 9.639247 5.839593 4.623369 6.954275 5.407908 7.052862 10.835765 11.464559 3.404250 4.146964 2.900337 5.620313 5.730715 4.274326 0.000000 9.541633 10.176246 11.395111 3.923994 4.449450 2.071749 7.563444 8.411305 6.048940 8.026212 9.301021 8.585097 9.590915 8.930411 10.265458 10.367466 5.583584 5.403360 7.786954 4.073899 4.307054 3.326004 11.412467 4.037665 4.389458 1.100912 7.977030 8.110174 9.471255 11.020464 6.395968 6.114695 8.413524 6.743686 8.241303 11.586331 12.273257 4.356448 5.002291 3.314137 5.160573 4.938603 3.468489 1.811935 0.000000 8.574974 9.755878 10.962450 3.852784 3.530299 2.133064 6.414857 7.499967 4.989289 6.751734 8.443040 7.840813 9.008785 7.772883 9.571729 9.793452 4.462863 4.601538 6.291837 3.546081 3.358829 2.723723 11.039962 4.550189 4.044639 1.105649 6.717288 7.364189 8.274113 10.347555 5.185191 5.401749 6.914712 5.218068 6.652188 11.381888 11.810911 5.058995 5.425999 4.094337 4.942878 4.545585 3.501845 1.813934 1.808733 0.000000 0.2877420 0.1209159 0.1074125 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= 287 287 288 288 288 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16230 LenP2D= 50113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.87D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 285 286 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1223.44750896151 -1223.53354276307 -0.086033801560 -1223.69684912706 -0.163306363986 -1223.10660550677 0.590243620292 -1223.71679213975 -0.610186632977 -1223.78329551518 -0.066503375432 -1223.78425717634 -0.000961661163 -1223.78444033645 -0.000183160106 -1223.78444834128 -0.000008004837 -1223.78435585100 0.000092490288 -1223.78436009322 -0.000004242228 -1223.78435823533 0.000001857893 -1223.78436273188 -0.000004496546 -1223.78436283831 -0.000000106430 -1223.78436284405 -0.000000005740 -1223.78436284421 -0.000000000165 -1223.78436284427 -0.000000000060 -1223.78436284433 -0.000000000056 -1223.78436284 18 1.220284966382e+03 -7.590352929672e+03 2.781146057305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.64259573e-01 4.03116429e-01 3.07196936e-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 39 40 41 42 43 44 45 46 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015223389 0.004133351 0.018737819 0.004783321 -0.019860227 -0.012989688 0.018503623 -0.010045897 0.006741925 -0.020521118 0.013339382 0.030944139 -0.005190721 -0.027696682 -0.025107984 -0.011981437 -0.024993074 -0.017534781 0.013467657 0.006998904 -0.001465458 -0.000759043 0.011295610 0.005615220 0.005212558 0.005444114 -0.008765950 -0.000414249 -0.000408342 -0.007024551 -0.003534812 -0.015681199 -0.013326455 -0.004445808 0.002785140 -0.002566638 -0.039878516 0.025794454 -0.011141055 -0.007794961 0.016710775 0.004151486 0.008465765 0.004059540 0.010404977 -0.012436169 0.039349891 0.023639454 -0.000098256 -0.000650743 -0.005119009 0.000527606 -0.000835088 0.009146564 0.003102059 -0.000090315 0.004498341 0.022392707 0.009616667 -0.013223951 0.009700579 0.008567452 0.001912155 -0.000345732 0.001440974 0.004188230 0.043738737 -0.058477724 -0.013286803 0.004743991 -0.015547983 0.004984291 -0.011294054 0.006595387 -0.002787760 -0.017558986 0.001679258 0.014990430 -0.006382971 -0.000729215 -0.008168927 -0.004467718 -0.001747266 -0.003722070 -0.000689377 0.006794681 0.004017564 0.002323753 0.002976365 0.004024863 0.000171893 0.001023732 -0.005669843 0.003536549 0.001739552 0.004040739 0.001012991 0.004809698 0.003209019 -0.007929429 -0.002613960 -0.000962579 -0.001771251 0.001293062 -0.008401644 -0.001921015 -0.005763640 0.004022659 0.005329100 0.001548594 -0.004721630 -0.002302372 0.001663179 0.005236262 0.009163369 -0.002211609 -0.001314255 -0.001271743 -0.007784263 -0.005219357 -0.006410663 0.003405331 0.006811801 -0.001250538 -0.004073001 -0.003799532 0.001632174 0.010414965 -0.001542028 0.001538097 0.002026918 0.008388599 -0.005940138 -0.003276827 -0.004267567 0.002021162 0.006980074 0.002422979 0.058477724 0.012287804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.82711365034 -1223.82713823020 -0.000024579858 -1223.82713823050 -0.000000000305 -1223.82713844360 -0.000000213094 -1223.82713849456 -0.000000050966 -1223.82713850076 -0.000000006191 -1223.82713850136 -0.000000000605 -1223.82713850147 -0.000000000111 -1223.82713850147 0.000000000001 -1223.82713850 9 1.218115227230e+03 -7.490583532390e+03 2.732877637291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13230 0.85936 0.94596 0.90332 1.17903 1.05074 1.21283 0.34762 0.22507 0.39413 1.13242 0.85925 0.95360 0.91275 1.05588 1.09271 1.25568 0.25460 0.31331 0.43662 1.13242 0.85924 0.95437 0.91098 1.18979 1.06520 1.14910 0.39671 0.26757 0.33784 1.13233 0.85941 0.94050 0.91739 1.34334 1.02207 1.05974 0.47693 0.25190 0.30200 1.13232 0.85942 0.94206 0.90684 1.20533 1.06859 1.15410 0.36941 0.29824 0.35580 1.13232 0.85943 0.93741 0.92357 1.00178 1.14463 1.28078 0.21736 0.40251 0.40891 1.17425 0.81390 0.71543 0.72389 0.85964 0.86848 0.92307 0.04632 0.07049 0.27070 1.17430 0.81395 0.74224 0.41005 0.86917 0.88068 0.85528 -0.07247 -0.02012 -0.03348 1.17441 0.81389 0.75358 0.40009 0.86812 0.79644 0.91377 -0.09746 0.13109 -0.42971 1.17435 0.81410 0.74330 0.37994 0.87328 0.86476 0.84745 -0.01018 -0.10666 0.01341 1.17439 0.81385 0.76103 0.39490 0.92347 0.78447 0.83663 0.01377 0.05079 0.11416 1.17428 0.81403 0.74262 0.57364 0.89422 0.87674 0.87451 0.16280 0.14973 0.24209 1.17435 0.81392 0.76674 0.32933 0.93801 0.77993 0.85250 0.03113 0.03737 0.09869 1.17443 0.81404 0.76100 0.50983 0.81424 0.83468 0.90680 0.17250 0.19415 0.20011 1.17425 0.81412 0.74138 0.55951 0.89860 0.87305 0.88572 0.19533 0.15032 0.20143 1.17437 0.81393 0.76958 0.33534 0.80554 0.85490 0.90512 0.06258 -0.01168 0.08562 1.17432 0.81398 0.74390 0.60061 0.87586 0.82724 0.93456 0.22310 0.25967 0.22565 1.17431 0.81392 0.74383 0.59043 0.88587 0.82037 0.93319 0.20104 0.20967 0.18820 1.17419 0.81429 0.72155 0.74950 0.90703 0.89764 0.92551 0.21478 0.18540 0.24008 1.17443 0.81387 0.76559 0.35068 0.91417 0.85305 0.77005 -0.06500 0.14909 -0.02619 1.17443 0.81386 0.76452 0.36468 0.85351 0.85137 0.83072 -0.03188 0.14547 -0.02860 1.17436 0.81387 0.75474 0.38887 0.78662 0.84124 0.92750 0.05590 0.17637 0.08297 1.17462 0.81398 0.77690 0.61922 0.76496 0.91829 0.80917 0.07973 0.13316 0.11625 1.17438 0.81431 0.74684 0.69563 0.97193 0.68767 0.96615 0.20264 0.06592 0.20183 1.17437 0.81430 0.74804 0.69297 0.93043 0.72298 0.97317 0.18752 0.08520 0.19547 1.17438 0.81430 0.74690 0.69680 0.83667 0.88230 0.90383 0.13593 0.16673 0.16719 0.51212 0.24855 0.51076 0.22406 0.51500 0.23119 0.50659 0.21542 0.51179 0.22923 0.50979 0.22107 0.51040 0.26772 0.50732 0.24609 0.50771 0.27044 0.51484 0.24449 0.51425 0.25434 0.51412 0.25737 0.51260 0.26352 0.50934 0.23898 0.51282 0.27281 0.51419 0.25769 0.50781 0.22932 0.50958 0.23548 0.51433 0.25941 0.51235 0.25661 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.250358 -0.266833 -0.263207 -0.305617 -0.292105 -0.308702 -0.466176 0.380390 0.675772 0.406267 0.132563 -0.504671 0.178037 -0.381790 -0.493720 0.204703 -0.678893 -0.560833 -0.829989 0.300278 0.261921 -0.002439 -0.206308 -0.527297 -0.524470 -0.525024 0.239334 0.265180 0.253803 0.277991 0.258988 0.269138 0.221879 0.246582 0.221853 0.240664 0.231411 0.228510 0.223886 0.251681 0.214376 0.228117 0.262872 0.254946 0.226253 0.231041 0.00000 -6.27890413e-01 -5.88138141e-01 -2.04339360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5959 -1.4949 -0.5194 2.2476 -138.9769 -138.2545 -149.7804 -1.1208 -8.7106 0.7828 3.3604 4.0828 -7.4432 -1.1208 -8.7106 0.7828 -40.1391 -44.3611 -6.0079 22.8064 -84.7106 -8.7937 2.0214 -34.8993 6.5965 12.0147 -8304.3525 -2755.5244 -1836.8853 -122.1215 -147.1613 -122.4455 -131.4643 171.2244 -224.4120 -1840.9032 -1704.3629 -750.7241 86.3161 17.0624 87.9639 0 -1223.8271385 4.937E-9 2.209E-5 2.4983659,3.0354487,-5.5338147,-0.8332916,-6.476136,0.5819977 C01 [X(C20H20O6)] -0.6278904 -0.5881381 -0.2043394 @ 0.000002952 -0.000006165 0.000005476 -0.000003011 -0.000025500 -0.000017751 0.000022104 -0.000025782 0.000003354 -0.000043520 -0.000003249 0.000083876 0.000032884 -0.000021582 0.000073623 -0.000016331 0.000031144 -0.000011154 -0.000006537 0.000009245 0.000019566 -0.000008639 -0.000010946 -0.000015805 -0.000025440 -0.000002135 -0.000061791 0.000007861 -0.000010246 -0.000006078 0.000008258 -0.000001882 -0.000000626 0.000003930 -0.000004250 -0.000002943 0.000011253 0.000026166 0.000026777 -0.000006019 0.000011763 -0.000012785 0.000002047 -0.000000227 -0.000005427 -0.000037403 0.000016677 -0.000015887 0.000054495 0.000024781 0.000027579 -0.000014931 -0.000020513 0.000049577 -0.000001497 0.000001130 -0.000010339 0.000051766 0.000025135 -0.000100331 -0.000080999 -0.000036150 -0.000063405 0.000012999 0.000000424 0.000016700 -0.000000890 0.000003021 0.000003250 0.000015696 0.000005161 -0.000012456 -0.000013844 0.000044830 0.000016882 0.000029076 -0.000011634 0.000003226 0.000000163 -0.000002119 0.000000580 -0.000001650 -0.000000465 -0.000000460 0.000004542 -0.000000525 -0.000005089 0.000000132 0.000000447 -0.000004358 -0.000005302 -0.000003057 -0.000000825 0.000001385 0.000006131 -0.000007167 -0.000000594 -0.000000843 -0.000002775 0.000002182 -0.000000366 -0.000003294 0.000003458 0.000002393 -0.000000213 -0.000000523 0.000000061 -0.000002446 -0.000003559 -0.000003454 -0.000001096 0.000000067 -0.000000621 0.000005027 0.000000087 0.000002402 0.000004961 -0.000001539 0.000003688 0.000008397 0.000006127 -0.000011642 -0.000005485 0.000005803 -0.000008239 0.000003026 0.000002038 -0.000001119 0.000009938 0.000001350 -0.000006200 0.000003465 -0.000001285 0.000006571 0.000007399 -0.000009145 -0.000002257 -0.000002696 336.21039999999977 AuxInfo=1/0/N:19,24,25,26,18,17,12,15,14,23,10,9,8,11,13,16,20,21,7,22,4,5,6,1,2,3/E:(2,3)(5,6)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:46OOOOOOCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s12;s1s10;s11;s3s13s15;s9;s9;s10;s4s18;s5s17;s6s20s21;s2s3;s4;s5;s6;s7;s12;s14;s15;s17;s18;s19;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000146666 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:19,24,25,26,18,17,12,15,14,23,10,9,8,11,13,16,20,21,7,22,4,5,6,1,2,3/E:(2,3)(5,6)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:46OOOOOOCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s12;s1s10;s11;s3s13s15;s9;s9;s10;s4s18;s5s17;s6s20s21;s2s3;s4;s5;s6;s7;s12;s14;s15;s17;s18;s19;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23616.inp" -scrdir="/scratch/" chk=000146666-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146666 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000048 0.075558 0.025491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.156019e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2315.7635379960 300 704 300 94 94 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:19,24,25,26,18,17,12,15,14,23,10,9,8,11,13,16,20,21,7,22,4,5,6,1,2,3/E:(2,3)(5,6)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:46OOOOOOCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s12;s1s10;s11;s3s13s15;s9;s9;s10;s4s18;s5s17;s6s20s21;s2s3;s4;s5;s6;s7;s12;s14;s15;s17;s18;s19;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.581296 0.000000 4.901481 2.399428 0.000000 6.113990 7.469500 8.085096 0.000000 7.792140 7.437952 9.174377 4.956414 0.000000 7.958031 8.139457 9.466007 2.880815 2.906901 0.000000 2.985640 5.086678 5.748618 4.989515 4.963742 5.810063 0.000000 2.480678 3.784086 4.214989 5.429674 5.887224 6.539532 1.535710 0.000000 4.092541 5.469077 6.430962 3.724916 3.712922 4.267201 1.542923 2.543987 0.000000 2.461784 6.308556 6.514804 5.325956 5.960882 6.527403 1.528719 2.528396 2.542164 0.000000 1.414398 4.174336 3.751975 5.939050 7.195762 7.528925 2.579929 1.416320 3.648324 2.846337 0.000000 3.762041 2.530335 3.644513 5.844029 5.738561 6.580474 2.559628 1.426304 3.110805 3.858152 2.445276 0.000000 4.179303 1.422795 2.325512 6.648327 6.939572 7.583251 3.827139 2.419864 4.400487 4.943524 2.766632 1.391832 0.000000 1.411816 6.441314 6.137180 5.822388 7.197708 7.475325 2.522064 2.814663 3.595384 1.356763 2.408830 4.239193 5.020009 0.000000 2.384786 3.645694 2.520737 6.763172 8.224253 8.451315 3.904822 2.496261 4.848070 4.263127 1.422115 2.879218 2.450764 3.673192 0.000000 3.647497 2.325556 1.417564 7.060359 8.073033 8.442269 4.348370 2.812706 5.112332 5.103343 2.389004 2.450367 1.413344 4.795170 1.390941 0.000000 5.412694 5.876693 7.261572 4.226636 2.403484 3.750579 2.563825 3.569186 1.411765 3.656646 4.853443 3.719498 5.047308 4.859537 5.979828 6.018509 0.000000 4.199713 5.902658 6.594691 2.422260 4.237534 3.761787 2.568491 3.180485 1.415751 3.109449 3.914241 3.797869 4.851730 3.820629 4.989486 5.353072 2.439154 0.000000 3.834836 7.647457 8.008653 5.676877 5.853199 6.544348 2.597919 3.924321 3.129841 1.512031 4.356652 5.135414 6.331121 2.496412 5.770873 6.593526 3.874909 3.714829 0.000000 5.564360 6.670636 7.554343 1.414880 3.766191 2.475159 3.863198 4.470196 2.447182 4.431669 5.245815 4.830928 5.819741 5.177056 6.206193 6.425650 2.812810 1.407457 4.778068 0.000000 6.543994 6.663340 8.160230 3.754731 1.406855 2.460562 3.874222 4.770996 2.461955 4.843353 5.996046 4.785950 6.000419 5.998253 7.044405 7.007016 1.415729 2.834308 4.910932 2.451696 0.000000 6.618000 7.056009 8.317280 2.469810 2.489608 1.417697 4.393075 5.155461 2.850168 5.162067 6.175609 5.283796 6.366770 6.135378 7.161028 7.209221 2.454195 2.463978 5.291673 1.425800 1.421771 0.000000 5.938513 1.484834 1.488408 8.448876 8.883636 9.413100 6.120359 4.666124 6.658020 7.149220 4.628790 3.668779 2.303574 7.022513 3.665299 2.302027 7.225443 6.968829 8.577992 7.796502 8.042834 8.333313 0.000000 7.043922 7.479067 8.168569 1.481639 5.459553 3.078060 5.995448 6.171085 4.719694 6.538546 6.672432 6.301918 6.897223 6.974493 7.261861 7.342971 5.069369 3.505407 7.038683 2.442801 4.414892 3.096785 8.406467 0.000000 8.843482 7.693126 9.597080 5.428750 1.480191 2.971691 6.110985 6.802896 4.816809 7.228249 8.108327 6.408828 7.441318 8.398594 8.980449 8.647300 3.594423 5.150044 7.255736 4.439730 2.464970 3.083974 9.141274 5.544621 0.000000 8.501515 9.419856 10.577375 3.155462 3.810997 1.484615 6.511958 7.415430 5.016719 6.932864 8.299782 7.678584 8.737921 7.850900 9.320038 9.487008 4.625092 4.390364 6.690553 3.124274 3.444991 2.425434 10.656171 3.604303 4.070412 0.000000 3.769687 5.258414 6.176303 5.833816 4.814767 6.205819 1.112552 2.160409 2.137065 2.149767 3.304473 2.809525 4.124010 3.242429 4.536293 4.819982 2.570392 3.439120 2.809196 4.583706 3.984420 4.818045 6.368814 6.815784 6.009190 6.942694 0.000000 4.664361 2.843087 4.495533 5.821693 4.902848 6.064274 2.763924 2.192517 2.958504 4.249122 3.442107 1.093664 2.171389 4.907885 3.972627 3.445624 3.137042 3.835142 5.309582 4.666519 4.127102 4.822441 4.214373 6.232069 5.502096 7.246478 2.740833 0.000000 2.058370 7.457908 6.954362 6.390801 8.028167 8.179738 3.545194 3.897824 4.519315 2.171084 3.332447 5.318964 6.035374 1.092075 4.439911 5.674959 5.759279 4.614481 2.780455 5.891620 6.837614 6.895905 7.943794 7.608570 9.275344 8.393605 4.189553 5.998682 0.000000 2.584869 4.513344 2.863143 7.367274 9.217473 9.285899 4.768112 3.476503 5.737922 4.852627 2.188441 3.970251 3.456083 3.991366 1.091282 2.188419 6.946165 5.747359 6.323179 6.959055 7.995084 8.018280 4.235689 7.865676 9.993166 10.075026 5.438724 5.063657 4.533579 0.000000 5.766850 5.926279 7.459228 5.322116 2.576124 4.613857 2.785798 3.795271 2.189584 3.927296 5.155378 3.818624 5.166965 5.190716 6.268427 6.230525 1.095705 3.442577 4.053573 3.908203 2.156276 3.432423 7.307852 6.134174 3.787163 5.480358 2.328342 3.095043 6.097455 7.269758 0.000000 3.518166 5.962790 6.244035 2.617409 5.332190 4.630004 2.792307 3.110293 2.192953 2.969135 3.435742 3.946645 4.811145 3.289180 4.448500 5.019007 3.441354 1.094733 3.782131 2.157532 3.928752 3.444438 6.837709 3.687853 6.218156 5.125764 3.841834 4.269703 3.994526 5.055050 4.365306 0.000000 4.035428 8.481417 8.598756 6.241385 6.854645 7.341592 3.546056 4.706063 4.125904 2.179812 4.860861 6.014048 7.117180 2.624132 6.223801 7.204360 4.941947 4.494846 1.103951 5.527050 5.903249 6.152184 9.302278 7.652457 8.262402 7.328191 3.820346 6.297956 2.444684 6.612023 5.151781 4.365051 0.000000 4.497239 7.922374 8.455341 4.928943 5.132953 5.623924 2.879590 4.311791 2.820977 2.170667 4.899934 5.406355 6.666677 3.233978 6.312872 7.045775 3.405839 3.227754 1.106471 4.045992 4.195551 4.463345 8.952543 6.332176 6.534222 5.654037 3.171627 5.440964 3.553868 6.922067 3.760748 3.475705 1.789842 0.000000 4.478824 7.803055 8.346187 6.476426 5.795879 6.956945 2.879451 4.246913 3.524599 2.168975 4.842606 5.309188 6.552455 3.226784 6.233669 6.940317 3.950561 4.413824 1.108601 5.430770 5.066355 5.710474 8.789581 7.796153 7.237372 7.162947 2.640193 5.351074 3.552467 6.852522 3.826998 4.650889 1.789078 1.778735 0.000000 6.741983 2.117196 2.118529 8.666951 9.306492 9.627077 6.920062 5.486916 7.283405 7.978417 5.450358 4.452139 3.127517 7.849643 4.446628 3.124008 7.813068 7.450670 9.409045 8.133119 8.482616 8.660090 1.100499 8.437386 9.412237 10.905963 7.233504 4.906865 8.765930 4.930590 7.973510 7.316263 10.143428 9.703472 9.676435 0.000000 6.417229 2.123579 2.122325 9.390495 9.462132 10.243600 6.604650 5.184462 7.293294 7.609309 5.146510 4.198112 2.922413 7.481847 4.191855 2.920189 7.797672 7.757378 9.007296 8.651192 8.702488 9.125477 1.106957 9.416186 9.753218 11.494664 6.702849 4.688582 8.379765 4.700351 7.739662 7.657837 9.720856 9.470540 9.109353 1.842085 0.000000 7.587930 8.342801 8.824205 2.066175 6.447885 3.873449 6.844813 7.000905 5.634403 7.223917 7.347859 7.221617 7.744778 7.533408 7.883451 8.052239 6.073717 4.326729 7.684987 3.333261 5.422761 4.054430 9.163213 1.100695 6.519992 4.071702 7.725348 7.237534 8.055769 8.373582 7.154030 4.317449 8.182826 6.967409 8.520490 9.142546 10.202753 0.000000 6.634505 6.582212 7.217645 2.130606 5.731978 3.747169 5.765213 5.673220 4.634682 6.436142 6.112473 5.663048 6.086912 6.774265 6.530399 6.496334 5.091493 3.489157 7.158330 2.750677 4.632201 3.508764 7.434490 1.106563 5.775416 4.534074 6.610219 5.667912 7.485810 7.134950 6.111685 3.563628 7.814230 6.590655 7.901591 7.405167 8.470832 1.806557 0.000000 7.829304 7.789389 8.755274 2.141092 4.955735 2.395511 6.419222 6.687932 5.015360 7.097788 7.363720 6.673249 7.327995 7.691087 7.986198 7.943712 5.056755 3.994792 7.495155 2.729541 4.140793 2.836430 8.824987 1.104539 4.810997 3.071955 7.110156 6.424963 8.376451 8.676317 6.066943 4.424420 8.188786 6.712958 8.146423 8.827868 9.807924 1.812952 1.811965 0.000000 8.654549 6.854607 8.870380 5.630088 2.130384 3.519578 5.997037 6.458366 4.807488 7.268850 7.770409 5.854389 6.760614 8.373754 8.506508 8.023797 3.661593 5.193519 7.507604 4.615294 2.780154 3.432796 8.298355 5.592686 1.107212 4.821794 5.890015 4.902283 9.324121 9.543050 3.797751 6.217430 8.557205 6.902706 7.489785 8.518519 8.895308 6.622215 5.612240 4.907517 0.000000 9.722320 8.492628 10.487445 6.445730 2.059666 3.853185 6.889853 7.652846 5.679189 7.981993 8.997799 7.240141 8.290240 9.211001 9.895959 9.541785 4.360712 6.128496 7.882591 5.455572 3.339589 4.069117 9.960423 6.587701 1.100700 4.738755 6.651574 6.275885 10.069900 10.926274 4.341460 7.212276 8.883735 7.164279 7.741645 10.250533 10.501163 7.530546 6.859053 5.809114 1.806590 0.000000 9.134700 8.170368 9.954713 4.953777 2.138415 2.258049 6.568096 7.239956 5.143942 7.593804 8.459512 6.916762 7.900829 8.699936 9.312709 9.026600 4.097197 5.179257 7.616626 4.208387 2.764787 2.846418 9.570527 4.915940 1.102091 3.327135 6.629436 6.103328 9.533346 10.279359 4.524750 6.198194 8.564739 6.800714 7.734652 9.761489 10.273324 5.806296 5.276531 4.056774 1.811005 1.814193 0.000000 8.040435 9.442060 10.360674 2.498289 4.576209 2.135875 6.388471 7.244911 4.961462 6.632003 7.967601 7.653628 8.665038 7.406061 8.974345 9.263691 4.882084 4.087433 6.430563 2.857218 3.912708 2.699145 10.585846 3.128225 4.974787 1.104647 6.967465 7.373897 7.862021 9.639247 5.839593 4.623368 6.954275 5.407908 7.052862 10.835765 11.464559 3.404249 4.146964 2.900337 5.620312 5.730716 4.274326 0.000000 9.541632 10.176245 11.395111 3.923994 4.449449 2.071748 7.563443 8.411304 6.048940 8.026212 9.301021 8.585096 9.590915 8.930410 10.265457 10.367465 5.583583 5.403360 7.786953 4.073899 4.307054 3.326004 11.412467 4.037665 4.389457 1.100912 7.977030 8.110173 9.471254 11.020464 6.395967 6.114694 8.413524 6.743686 8.241303 11.586331 12.273256 4.356447 5.002291 3.314136 5.160573 4.938603 3.468489 1.811934 0.000000 8.574974 9.755878 10.962450 3.852784 3.530299 2.133063 6.414856 7.499966 4.989289 6.751733 8.443040 7.840813 9.008785 7.772882 9.571729 9.793451 4.462863 4.601538 6.291836 3.546081 3.358828 2.723722 11.039962 4.550189 4.044639 1.105648 6.717288 7.364189 8.274112 10.347554 5.185191 5.401748 6.914713 5.218068 6.652188 11.381888 11.810910 5.058995 5.425999 4.094336 4.942878 4.545585 3.501845 1.813934 1.808733 0.000000 C20H20O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:19,24,25,26,18,17,12,15,14,23,10,9,8,11,13,16,20,21,7,22,4,5,6,1,2,3/E:(2,3)(5,6)(17,18)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:46OOOOOOCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s8;s2s12;s1s10;s11;s3s13s15;s9;s9;s10;s4s18;s5s17;s6s20s21;s2s3;s4;s5;s6;s7;s12;s14;s15;s17;s18;s19;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877420 0.1209159 0.1074125 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= 19306 NPrTT= 99396 LenC2= 16230 LenP2D= 50113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.87D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 286 286 286 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1223.52177171003 -1223.58293979242 -0.061168082394 -1223.73242331281 -0.149483520382 -1223.25641077461 0.476012538194 -1223.77947809753 -0.523067322917 -1223.82617483418 -0.046696736651 -1223.82679592398 -0.000621089799 -1223.82687004749 -0.000074123512 -1223.82687342910 -0.000003381613 -1223.82709890715 -0.000225478043 -1223.82710506593 -0.000006158788 -1223.82710228235 0.000002783587 -1223.82710593770 -0.000003655355 -1223.82710603101 -0.000000093309 -1223.82710603356 -0.000000002548 -1223.82710603367 -0.000000000111 -1223.82710603364 0.000000000028 -1223.82710603372 -0.000000000081 -1223.82710603 18 1.218115392377e+03 -7.490583572866e+03 2.732877536459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 4.86D+02 7.98D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.67D+02 2.27D+00. 138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 1.08D+00 6.81D-02. 138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.11D-03 3.12D-03. 105 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.68D-07 2.92D-05. 13 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 9.17D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 3.52D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 673 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.869 -5.516 234.177 22.060 9.546 199.380 475.376 13.419 423.288 79.548 47.193 406.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7868S 2017-07-20T19:45:07.000+02:00 -18.81148 -18.80962 -18.80468 -18.78544 -18.77966 -18.77965 -10.01774 -9.97217 -9.96900 -9.96741 -9.96375 -9.96130 -9.95965 -9.94904 -9.94239 -9.93844 -9.93503 -9.92658 -9.92185 -9.91743 -9.91543 -9.91508 -9.91197 -9.90222 -9.89982 -9.89167 -1.02812 -0.98735 -0.96841 -0.95188 -0.94439 -0.94068 -0.79554 -0.78107 -0.74905 -0.70833 -0.69142 -0.68568 -0.68439 -0.64761 -0.63613 -0.62808 -0.61677 -0.61327 -0.58989 -0.57176 -0.56351 -0.54068 -0.52757 -0.51052 -0.48240 -0.47153 -0.46529 -0.45940 -0.45508 -0.44828 -0.43561 -0.42635 -0.41535 -0.41326 -0.40925 -0.40471 -0.40276 -0.40055 -0.39535 -0.38656 -0.38277 -0.38067 -0.37829 -0.37380 -0.36528 -0.35134 -0.35007 -0.34446 -0.34293 -0.33439 -0.32821 -0.32424 -0.32329 -0.31168 -0.30697 -0.30312 -0.29767 -0.28617 -0.27809 -0.26758 -0.25252 -0.23895 -0.22185 -0.22005 -0.20352 -0.20042 -0.19116 -0.17092 -0.04525 -0.04303 -0.03450 -0.02191 0.00543 0.02233 0.02637 0.05138 0.05359 0.05946 0.06304 0.07450 0.08192 0.09037 0.09826 0.10543 0.10924 0.11400 0.11661 0.12137 0.12644 0.13287 0.13495 0.14404 0.14555 0.14816 0.15219 0.15625 0.16155 0.16824 0.17129 0.17371 0.17706 0.17780 0.18106 0.18329 0.18540 0.19209 0.19901 0.20219 0.20829 0.21318 0.21788 0.22292 0.22833 0.22983 0.23535 0.23907 0.24322 0.24715 0.25190 0.25364 0.26161 0.26503 0.26591 0.27504 0.28030 0.28566 0.28616 0.29582 0.30125 0.31001 0.31272 0.31870 0.32117 0.33037 0.34039 0.34502 0.34825 0.35500 0.35852 0.36617 0.37336 0.38095 0.38204 0.38807 0.39378 0.39958 0.40475 0.41417 0.41632 0.42345 0.42649 0.42790 0.43088 0.43705 0.44238 0.44444 0.45487 0.46729 0.47678 0.48162 0.48732 0.50120 0.52181 0.53134 0.53322 0.54571 0.54849 0.55549 0.57299 0.57774 0.58491 0.60487 0.60894 0.61099 0.62221 0.63644 0.64504 0.65083 0.67254 0.69574 0.71351 0.73107 0.73911 0.75318 0.75997 0.77563 0.78279 0.80194 0.80716 0.82019 0.82241 0.82829 0.83743 0.84447 0.85494 0.86658 0.87120 0.88480 0.90791 0.90837 0.91762 0.92382 0.93347 0.94294 0.95222 0.95632 0.97643 0.97684 0.98532 1.00258 1.01354 1.02779 1.03711 1.04073 1.06404 1.06600 1.07482 1.07954 1.08277 1.09967 1.10227 1.11644 1.12198 1.12660 1.13565 1.14622 1.14899 1.15438 1.16994 1.17667 1.18273 1.18951 1.20141 1.20923 1.21468 1.28092 1.29546 1.33763 1.37047 1.39457 1.43819 1.49775 1.71051 1.72696 1.75045 1.77058 1.78221 1.81419 22.26345 22.35706 22.45123 22.46107 22.51848 22.52485 22.53179 22.53506 22.56965 22.58637 22.60233 22.61409 22.65893 22.67243 22.69734 22.70849 22.72285 22.73809 22.78212 22.80756 41.51790 41.54173 41.54910 41.55891 41.56611 41.57872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.250371 -0.266787 -0.263208 -0.305657 -0.292045 -0.308686 -0.465540 0.380357 0.675542 0.406007 0.132650 -0.504880 0.177931 -0.381694 -0.493581 0.204744 -0.679001 -0.560880 -0.829967 0.300469 0.261944 -0.002648 -0.206385 -0.527336 -0.524456 -0.524974 0.239223 0.265239 0.253757 0.277974 0.259031 0.269185 0.221877 0.246572 0.221840 0.240680 0.231417 0.228519 0.223883 0.251691 0.214383 0.228113 0.262860 0.254932 0.226239 0.231036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.250371 -0.266787 -0.263208 -0.305657 -0.292045 -0.308686 -0.226316 0.380357 0.675542 0.406007 0.132650 -0.239641 0.177931 -0.127937 -0.215607 0.204744 -0.419970 -0.291694 -0.139678 0.300469 0.261944 -0.002648 0.265712 0.176757 0.180900 0.187233 0.00000 -6.16804897e-01 -6.32432177e-01 -4.40972950e-02 2.90869072e+02 -5.51604729e+00 2.34176785e+02 2.20598120e+01 9.54598772e+00 1.99379872e+02 -7.1069 -5.2656 -0.0007 -0.0001 0.0007 2.5528 9.6291 22.4178 27.4903 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9569 22.2609 27.4777 61.6914 65.5116 76.6633 84.7726 89.4267 96.4784 115.6559 133.8457 144.9275 154.8060 160.3108 166.5241 174.5650 185.1859 202.3149 221.0616 233.8082 250.8888 269.6478 284.8641 319.2477 323.4594 330.2843 351.4521 364.7628 372.2082 399.2365 422.6938 443.6298 473.7867 496.3118 514.8958 526.6527 573.2491 586.2035 619.9786 641.3187 657.8622 662.7122 678.0290 697.9268 704.5569 717.1990 757.7492 769.8186 779.4015 823.3584 838.4072 839.5682 853.5743 865.4079 871.8286 889.0299 893.6220 903.7191 935.8827 944.4099 964.1460 973.4540 1007.3598 1023.0652 1033.9835 1047.1719 1072.2184 1098.0379 1105.3680 1111.9445 1112.3964 1113.9640 1128.3748 1145.1576 1149.5843 1151.9086 1156.5189 1158.5400 1181.6810 1197.2699 1207.1354 1225.9366 1261.6497 1264.8079 1287.3963 1292.3198 1348.2875 1360.0828 1361.2732 1397.9926 1400.4562 1412.8169 1415.7136 1428.4121 1435.4093 1439.4113 1453.1020 1457.2569 1458.3814 1459.5162 1464.0796 1467.9466 1473.1145 1476.4877 1483.7843 1485.9759 1486.3882 1571.8107 1602.4410 1623.4221 1631.9369 1688.3144 2928.8801 2962.0801 2971.6974 2974.2155 2976.1753 2994.8191 3036.9717 3069.9023 3076.3875 3079.8997 3081.5312 3110.3039 3119.8094 3120.6279 3126.1411 3141.2875 3153.6518 3164.9954 3186.1878 3195.6657 5.0125 5.5944 5.0213 3.0826 3.5059 2.7504 2.6521 3.0751 2.6141 4.7513 1.7370 1.6662 1.6720 1.1894 1.2253 2.7105 3.0448 3.5894 4.3377 4.4484 5.5203 5.2183 4.9488 4.3498 4.4000 5.2563 5.7604 5.1764 5.6614 4.2140 5.2141 4.1970 5.5039 4.1746 5.8773 5.7032 6.8484 5.8506 6.4537 4.8075 7.0627 4.9253 8.3541 5.5072 4.7476 6.8272 4.9757 3.2711 6.0256 3.5539 1.4856 3.8115 1.7211 4.9644 1.6806 2.3031 1.5440 2.8031 5.3271 6.4748 2.9915 5.5853 4.1499 2.0720 5.0149 1.5932 1.4952 3.0760 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