Gaussian 09 GINC-KIMIK2026 CBGUSER 000272914 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.2243999999997 0 1 AuxInfo=1/0/N:27,26,17,18,15,16,23,24,20,21,14,8,22,19,13,9,10,11,12,25,7,6,3,1,2,5,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45O1O1O1OO1NNCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s9;s1s6s9;s2s6s10;s3s8;s7s13;s9;s10;s15;s16s17;s7;s19;s19;;s20s22;s21s22;s4s5s22;s4;s26;s8;s8;s14;s14;s15;s16;s7;s17;s18;s20;s21;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26592.inp" -scrdir="/scratch/" chk=000272914.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272914 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 22 23 24 26 26 26 27 27 27 11 12 13 25 26 25 8 11 12 14 19 34 13 28 29 10 11 15 12 16 14 30 31 17 32 18 33 18 35 36 20 21 23 37 24 38 23 24 25 39 40 27 41 42 43 44 45 1.2008 1.2023 1.2041 1.3818 1.4619 1.2128 1.466 1.4477 1.4447 1.476 1.414 1.0285 1.5293 1.1173 1.1211 1.4246 1.5007 1.3777 1.5004 1.3778 1.5309 1.1151 1.1211 1.4161 1.0912 1.416 1.091 1.3895 1.0916 1.0916 1.4137 1.4179 1.3898 1.0873 1.388 1.0876 1.4063 1.4072 1.472 1.0951 1.0948 1.5149 1.1049 1.1049 1.1009 1.0973 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 8 8 11 14 14 19 6 6 6 13 13 28 10 10 11 9 9 12 1 1 6 2 2 6 3 3 8 7 7 7 13 13 30 9 9 17 10 10 18 15 15 18 16 16 17 7 7 20 19 19 23 19 19 24 23 23 24 20 20 22 21 21 22 4 4 5 4 4 4 27 27 41 26 26 26 43 43 44 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 11 12 12 19 34 34 13 28 29 28 29 29 11 15 15 12 16 16 6 9 9 6 10 10 8 14 14 13 30 31 30 31 31 17 32 32 18 33 33 18 35 35 17 36 36 20 21 21 23 37 37 24 38 38 24 25 25 22 39 39 22 40 40 5 22 22 27 41 42 41 42 42 43 44 45 44 45 45 117.6573 123.2408 123.1848 112.8569 119.721 111.7673 115.1887 111.9849 109.0392 109.0081 110.5237 108.9424 107.2149 109.1893 121.2137 129.5969 109.1447 121.2057 129.6489 123.818 131.8293 104.3167 123.8572 131.6913 104.4352 124.101 121.8409 114.0517 112.4537 110.937 107.5481 111.6812 108.3874 105.4681 117.6861 121.4784 120.8354 117.6902 121.4805 120.8292 121.1027 118.8526 120.0445 121.1016 118.8599 120.0384 122.0524 117.9349 119.7848 119.7598 120.4032 119.8314 119.7744 120.3384 119.8866 119.7263 118.418 121.8557 120.5022 120.3364 119.1614 120.4483 120.3568 119.1944 121.0907 110.6964 128.2104 109.8145 100.812 108.6174 113.32 112.5798 110.9799 110.955 111.546 111.5523 107.0816 107.5356 107.9601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 26 26 25 25 25 11 11 11 12 12 12 8 8 12 12 8 8 11 11 19 19 19 34 34 34 14 14 34 34 6 6 28 28 29 29 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 3 3 3 8 8 8 9 9 32 32 10 10 33 33 15 15 35 35 7 7 21 21 7 7 20 20 19 19 37 37 19 19 38 38 24 24 25 25 23 23 25 25 23 23 24 24 4 4 4 41 41 41 42 42 42 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 25 25 26 26 26 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 19 19 19 19 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 27 5 22 27 41 42 13 28 29 13 28 29 1 9 1 9 2 10 2 10 13 30 31 13 30 31 20 21 20 21 3 14 3 14 3 14 12 16 12 16 1 6 1 6 17 32 17 32 2 6 2 6 18 33 18 33 7 30 31 7 30 31 18 35 18 35 17 36 17 36 16 36 16 36 23 37 23 37 24 38 24 38 22 39 22 39 22 40 22 40 20 39 20 39 21 40 21 40 4 5 4 5 43 44 45 43 44 45 43 44 45 -1.8122 178.706 -78.4809 161.7046 45.0268 91.2684 -146.0963 -29.3514 -78.3277 44.3076 161.0525 9.0623 -172.8904 179.6224 -2.3303 -8.2889 173.0226 -178.8551 2.4564 -93.8178 32.0646 146.9296 45.2646 171.1471 -73.9879 -25.7206 159.7799 -163.4844 22.0161 -14.2885 164.7988 -136.0763 43.0111 106.3694 -74.5432 0.2155 179.9433 -179.6868 0.041 179.0511 1.2285 -1.0573 -178.8799 0.0092 179.8606 -179.8711 -0.0197 179.8853 -1.5733 0.1877 178.7291 -0.0553 -179.9146 179.6107 -0.2486 -19.1406 -144.6188 99.621 161.749 36.2708 -79.4894 -0.043 179.8533 -179.8954 0.0009 0.0214 -179.8657 179.8817 -0.0054 0.0282 179.914 -179.8668 0.019 -173.7009 5.4422 0.6996 179.8427 173.8518 -5.8735 -0.7771 179.4977 -0.32 179.7466 -179.468 0.5986 0.4737 -179.7996 -179.7999 -0.0731 0.0135 179.9477 -179.964 -0.0298 -0.0919 -179.8218 179.8848 0.1549 178.1231 -1.3122 -1.8539 178.7108 68.7731 -50.5263 -171.3494 -179.36 61.3405 -59.4825 -52.3809 -171.6804 67.4966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 270 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 14123 LenP2D= 43466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.78D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00370 0.00508 0.00547 0.00602 0.00778 0.00913 0.01015 0.01106 0.01119 0.01216 0.01517 0.01609 0.01714 0.01731 0.01823 0.01927 0.01948 0.01985 0.02030 0.02039 0.02047 0.02064 0.02100 0.02124 0.02129 0.02138 0.02179 0.02200 0.02221 0.02357 0.03945 0.04444 0.04941 0.05109 0.05549 0.05642 0.05685 0.05811 0.06410 0.06502 0.06658 0.09513 0.09965 0.11606 0.12413 0.13454 0.13783 0.15434 0.15741 0.15962 0.15998 0.16000 0.16000 0.16001 0.16001 0.16009 0.16012 0.16043 0.16095 0.21525 0.21973 0.22001 0.22007 0.22563 0.22725 0.22997 0.23686 0.23877 0.24297 0.24531 0.24781 0.24942 0.24986 0.24995 0.25002 0.25066 0.25120 0.25250 0.25618 0.26264 0.28271 0.29603 0.30668 0.31032 0.31162 0.31424 0.31524 0.31913 0.31959 0.32395 0.33139 0.33159 0.33618 0.34027 0.34177 0.34234 0.34275 0.34600 0.34631 0.34675 0.34689 0.34716 0.35125 0.35218 0.35643 0.35831 0.36817 0.37275 0.38089 0.39121 0.40576 0.40765 0.41359 0.42222 0.42848 0.43834 0.44204 0.45790 0.45891 0.46803 0.47668 0.47869 0.49035 0.50957 0.79539 0.99481 1.02482 1.04033 RFO step: Lambda=-5.41015080D-08. 1 2 3 0.00196892 0.00000166 0.00000000 0.00000096 0.00000009 0.00000009 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.37029 2.37211 2.37006 2.65878 2.81719 2.38174 2.74294 2.70077 2.69562 2.73319 2.62461 1.93552 2.90712 2.08875 2.09565 2.67959 2.82809 2.65052 2.82758 2.65034 2.88709 2.10521 2.10779 2.68224 2.06801 2.68229 2.06803 2.67961 2.06944 2.06950 2.70128 2.70338 2.65227 2.06886 2.64655 2.07268 2.68249 2.69007 2.79659 2.06989 2.06639 2.89533 2.08309 2.08689 2.08396 2.08610 2.09045 2.02653 2.16450 2.15453 1.96057 2.17052 2.01183 2.09904 1.96227 1.93148 1.87013 1.91751 1.89003 1.89000 1.89566 2.11977 2.26776 1.89483 2.11911 2.26924 2.17342 2.27391 1.83577 2.16974 2.27567 1.83775 2.13790 2.12666 2.01845 1.92311 1.96138 1.96244 1.89470 1.87044 1.84747 2.05144 2.10863 2.12312 2.05165 2.10886 2.12267 2.11204 2.08813 2.08301 2.11235 2.08788 2.08295 2.12608 2.08737 2.06973 2.09827 2.10188 2.08303 2.10595 2.08196 2.09527 2.07200 2.06980 2.14138 2.11390 2.10521 2.06408 2.10652 2.10017 2.07649 2.13700 1.95523 2.19094 1.93421 1.81101 1.89636 1.95448 1.93893 1.92423 1.93070 1.93567 1.91674 1.90087 1.88917 1.88959 -0.02617 3.12168 -1.50820 2.67425 0.62681 1.83903 -2.29266 -0.23551 -1.20460 0.94689 3.00404 0.08237 -3.07156 3.13562 -0.01831 -0.07664 3.07339 -3.13048 0.01955 -3.13669 -1.02128 1.06120 0.06927 2.18469 -2.01602 0.01678 -3.12875 3.09097 -0.05456 -0.41366 2.74805 -2.57294 0.58877 1.64919 -1.47228 0.00209 -3.13975 -3.14061 0.00073 3.13770 0.00943 -0.00265 -3.13093 0.00021 3.13974 3.14043 -0.00323 3.13793 -0.01281 -0.00339 3.12906 -0.00122 -3.14048 3.14007 0.00081 -0.10481 -2.25955 2.03552 3.01681 0.86207 -1.12604 -0.00063 3.13941 -3.14014 -0.00010 0.00080 -3.13937 3.14004 -0.00013 0.00012 3.14029 -3.13992 0.00025 3.13572 -0.00870 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0.00022 -0.00002 0.00011 -0.00010 -0.00011 0.00007 0.00005 0.00005 -0.00008 0.00011 -0.00002 -0.00005 -0.00003 -0.00011 -0.00010 0.00038 0.00028 0.00044 0.00034 -0.00034 -0.00033 -0.00039 -0.00031 -0.00030 -0.00035 -0.00035 -0.00033 -0.00039 -0.00003 -0.00001 0.00006 0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00016 0.00007 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00011 -0.00005 -0.00002 0.00004 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00012 -0.00005 0.00018 -0.00011 -0.00016 0.00006 0.00018 -0.00002 0.00005 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00010 -0.00017 0.00026 -0.00022 -0.00009 -0.00002 0.00013 0.00006 0.00016 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00004 -0.00002 -0.00004 0.00006 -0.00003 -0.00002 0.00004 -0.00003 0.00004 -0.00001 0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00003 0.00002 0.00000 -0.00004 -0.00008 0.00003 0.00006 0.00000 -0.00003 0.00002 -0.00002 0.00034 -0.00058 -0.00060 -0.00058 -0.00198 -0.00194 -0.00193 -0.00196 -0.00193 -0.00191 -0.00004 -0.00018 -0.00005 -0.00019 0.00009 0.00022 0.00010 0.00023 0.00022 0.00018 0.00031 0.00001 -0.00003 0.00010 -0.00022 0.00002 -0.00001 0.00024 0.00100 0.00096 0.00115 0.00111 0.00099 0.00096 0.00006 -0.00012 0.00017 0.00000 -0.00008 0.00007 -0.00020 -0.00005 0.00000 0.00001 0.00014 0.00015 -0.00003 -0.00018 0.00016 0.00002 0.00000 0.00000 -0.00022 -0.00022 -0.00032 -0.00016 -0.00045 -0.00029 -0.00013 -0.00041 0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00008 0.00012 -0.00016 -0.00012 -0.00010 -0.00014 0.00014 0.00010 0.00009 0.00015 0.00005 0.00011 -0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00011 0.00005 -0.00004 -0.00006 -0.00014 -0.00015 0.00026 0.00064 0.00036 0.00073 -0.00045 -0.00041 -0.00050 -0.00043 -0.00039 -0.00048 -0.00047 -0.00043 -0.00052 2.37025 2.37210 2.37012 2.65882 2.81719 2.38172 2.74292 2.70080 2.69564 2.73335 2.62469 1.93553 2.90713 2.08875 2.09563 2.67959 2.82810 2.65050 2.82757 2.65033 2.88698 2.10516 2.10777 2.68227 2.06801 2.68232 2.06803 2.67958 2.06944 2.06950 2.70128 2.70335 2.65228 2.06884 2.64660 2.07266 2.68249 2.69005 2.79662 2.06988 2.06638 2.89532 2.08309 2.08689 2.08396 2.08608 2.09045 2.02654 2.16447 2.15454 1.96059 2.17040 2.01179 2.09922 1.96216 1.93133 1.87020 1.91769 1.89001 1.89006 1.89567 2.11978 2.26774 1.89485 2.11911 2.26922 2.17345 2.27391 1.83574 2.16975 2.27567 1.83772 2.13780 2.12649 2.01872 1.92289 1.96129 1.96241 1.89484 1.87051 1.84763 2.05144 2.10867 2.12308 2.05165 2.10890 2.12263 2.11204 2.08809 2.08305 2.11236 2.08784 2.08299 2.12607 2.08733 2.06979 2.09824 2.10186 2.08308 2.10592 2.08200 2.09527 2.07205 2.06977 2.14136 2.11387 2.10523 2.06408 2.10650 2.10020 2.07649 2.13696 1.95523 2.19097 1.93418 1.81103 1.89639 1.95450 1.93893 1.92419 1.93062 1.93571 1.91680 1.90086 1.88914 1.88961 -0.02619 3.12203 -1.50877 2.67365 0.62623 1.83706 -2.29460 -0.23744 -1.20656 0.94496 3.00213 0.08233 -3.07174 3.13557 -0.01850 -0.07656 3.07360 -3.13038 0.01978 -3.13647 -1.02109 1.06151 0.06928 2.18466 -2.01592 0.01656 -3.12873 3.09096 -0.05433 -0.41266 2.74901 -2.57179 0.58988 1.65019 -1.47133 0.00215 -3.13986 -3.14044 0.00073 3.13762 0.00950 -0.00286 -3.13098 0.00022 3.13975 3.14057 -0.00308 3.13789 -0.01299 -0.00323 3.12908 -0.00122 -3.14048 3.13985 0.00059 -0.10513 -2.25971 2.03508 3.01653 0.86194 -1.12645 -0.00062 3.13938 -3.14014 -0.00014 0.00081 -3.13937 3.14005 -0.00013 0.00010 3.14029 -3.13990 0.00028 3.13580 -0.00858 -0.00214 3.13667 -3.13614 0.00411 0.00188 -3.14106 0.00039 3.14081 -3.13845 0.00197 0.00014 3.14064 -3.14010 0.00041 0.00164 -3.13881 3.14150 0.00106 -0.00190 3.14076 3.14150 0.00097 3.12757 -0.00716 -0.01583 3.13264 1.13824 -0.97287 -3.06080 -3.13184 1.04024 -1.04769 -0.97178 -3.08289 1.11236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.008489 0.001969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.523413e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 22 23 24 26 26 26 27 27 27 11 12 13 25 26 25 8 11 12 14 19 34 13 28 29 10 11 15 12 16 14 30 31 17 32 18 33 18 35 36 20 21 23 37 24 38 23 24 25 39 40 27 41 42 43 44 45 1.2543 1.2553 1.2542 1.407 1.4908 1.2604 1.4515 1.4292 1.4265 1.4463 1.3889 1.0242 1.5384 1.1053 1.109 1.418 1.4966 1.4026 1.4963 1.4025 1.5278 1.114 1.1154 1.4194 1.0943 1.4194 1.0944 1.418 1.0951 1.0951 1.4295 1.4306 1.4035 1.0948 1.4005 1.0968 1.4195 1.4235 1.4799 1.0953 1.0935 1.5321 1.1023 1.1043 1.1028 1.1039 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 8 8 11 14 14 19 6 6 6 13 13 28 10 10 11 9 9 12 1 1 6 2 2 6 3 3 8 7 7 7 13 13 30 9 9 17 10 10 18 15 15 18 16 16 17 7 7 20 19 19 23 19 19 24 23 23 24 20 20 22 21 21 22 4 4 5 4 4 4 27 27 41 26 26 26 43 43 44 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 11 12 12 19 34 34 13 28 29 28 29 29 11 15 15 12 16 16 6 9 9 6 10 10 8 14 14 13 30 31 30 31 31 17 32 32 18 33 33 18 35 35 17 36 36 20 21 21 23 37 37 24 38 38 24 25 25 22 39 39 22 40 40 5 22 22 27 41 42 41 42 42 43 44 45 44 45 45 116.1115 124.0168 123.4453 112.3324 124.3615 115.2696 120.2663 112.43 110.6659 107.1508 109.8654 108.2905 108.2892 108.6132 121.454 129.9328 108.5657 121.4162 130.018 124.528 130.2856 105.1818 124.3168 130.386 105.2951 122.4924 121.8484 115.6489 110.1859 112.3786 112.4394 108.5586 107.1686 105.8524 117.5387 120.8155 121.6456 117.5509 120.8287 121.6203 121.0112 119.6412 119.3475 121.029 119.6268 119.3442 121.8156 119.5974 118.5867 120.2222 120.4287 119.3489 120.662 119.2876 120.0504 118.717 118.5907 122.6922 121.1174 120.6196 118.263 120.6946 120.331 118.9743 122.4409 112.0262 125.5318 110.8218 103.7632 108.6535 111.9833 111.0926 110.2504 110.6208 110.9059 109.821 108.9117 108.2416 108.2653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 26 26 25 25 25 11 11 11 12 12 12 8 8 12 12 8 8 11 11 19 19 19 34 34 34 14 14 34 34 6 6 28 28 29 29 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 3 3 3 8 8 8 9 9 32 32 10 10 33 33 15 15 35 35 7 7 21 21 7 7 20 20 19 19 37 37 19 19 38 38 24 24 25 25 23 23 25 25 23 23 24 24 4 4 4 41 41 41 42 42 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 25 25 26 26 26 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 19 19 19 19 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 5 22 27 41 42 13 28 29 13 28 29 1 9 1 9 2 10 2 10 13 30 31 13 30 31 20 21 20 21 3 14 3 14 3 14 12 16 12 16 1 6 1 6 17 32 17 32 2 6 2 6 18 33 18 33 7 30 31 7 30 31 18 35 18 35 17 36 17 36 16 36 16 36 23 37 23 37 24 38 24 38 22 39 22 39 22 40 22 40 20 39 20 39 21 40 21 40 4 5 4 5 43 44 45 43 44 45 43 44 -1.4996 178.8593 -86.4134 153.2231 35.9135 105.3688 -131.36 -13.4939 -69.0183 54.2529 172.119 4.7193 -175.9872 179.6576 -1.0489 -4.3913 176.092 -179.3633 1.12 -179.7193 -58.5148 60.8023 3.969 125.1735 -115.5093 0.9615 -179.2641 177.0994 -3.1262 -23.7008 157.4517 -147.4186 33.7339 94.4919 -84.3556 0.1198 -179.8943 -179.944 0.042 179.7771 0.54 -0.152 -179.3891 0.0122 179.8939 179.9335 -0.1848 179.79 -0.734 -0.1943 179.2817 -0.0698 -179.9363 179.9128 0.0463 -6.0049 -129.4627 116.6269 172.8507 49.3929 -64.5175 -0.0359 179.8749 -179.9166 -0.0058 0.0458 -179.8727 179.9111 -0.0073 0.0069 179.9256 -179.9041 0.0146 179.6633 -0.4985 -0.1133 179.7249 -179.6817 0.2431 0.1 -179.9752 0.0173 179.9466 -179.8226 0.1067 0.0099 179.9468 -179.9144 0.0225 0.0928 -179.8381 179.9887 0.0578 -0.1063 179.9559 180.0023 0.0645 179.1812 -0.4466 -0.9273 179.4449 65.242 -55.7179 -175.3424 -179.4166 59.6236 -60.0009 -55.6523 -176.6122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2243999999997 AuxInfo=1/0/N:27,26,17,18,15,16,23,24,20,21,14,8,22,19,13,9,10,11,12,25,7,6,3,1,2,5,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45O1O1O1OO1NNCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s9;s1s6s9;s2s6s10;s3s8;s7s13;s9;s10;s15;s16s17;s7;s19;s19;;s20s22;s21s22;s4s5s22;s4;s26;s8;s8;s14;s14;s15;s16;s7;s17;s18;s20;s21;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.628514 0.000000 3.751363 3.707095 0.000000 9.389695 11.486358 7.975051 0.000000 8.989224 11.344020 8.174456 2.260695 0.000000 2.339406 2.338358 2.792012 10.020776 9.722451 0.000000 5.830907 5.607572 2.779049 6.325014 6.494217 4.981726 0.000000 2.933750 2.930183 2.419424 9.029799 8.614262 1.465970 3.849242 0.000000 2.469305 3.562502 4.268288 11.321253 11.175265 2.328618 6.894036 3.746060 0.000000 3.562261 2.469043 4.260364 11.904635 11.818210 2.327832 6.839751 3.745044 1.424610 0.000000 1.200777 3.550397 3.411588 10.065115 9.778268 1.447728 5.789646 2.563539 1.500687 2.384740 0.000000 3.548344 1.202294 3.390380 11.142805 10.980890 1.444664 5.676455 2.560172 2.383813 1.500362 2.409930 0.000000 3.687759 3.472158 1.204123 8.023836 7.919700 2.483241 2.499668 1.529321 4.484348 4.433283 3.402037 3.283831 0.000000 4.992300 4.462497 2.395565 7.409881 7.228406 3.843356 1.475977 2.567299 5.980957 5.852459 4.840092 4.564229 1.530936 0.000000 3.184077 4.831012 5.394737 12.048335 11.954691 3.682780 8.069750 5.060964 1.377742 2.441720 2.604973 3.695652 5.738496 7.252583 0.000000 4.830972 3.183359 5.382666 13.126484 13.134852 3.681865 7.977164 5.059584 2.441675 1.377801 3.696476 2.605284 5.658835 7.039884 2.852453 0.000000 4.567012 5.223389 6.325355 13.280321 13.283701 4.659649 9.068243 6.107264 2.390917 2.774203 3.842253 4.255520 6.740242 8.253953 1.416094 2.443053 0.000000 5.223738 4.566347 6.320456 13.769220 13.816002 4.659293 9.028345 6.106708 2.774158 2.390979 4.255971 3.842243 6.707418 8.163813 2.443107 1.416048 1.389465 0.000000 6.063027 6.752062 3.592985 4.959937 5.100247 5.732323 1.414036 4.574797 7.523962 7.705340 6.291896 6.649880 3.371722 2.499492 8.598851 8.915085 9.715552 9.853511 0.000000 6.024544 7.220569 4.363613 4.775178 4.293367 5.949971 2.473836 4.672484 7.814210 8.122017 6.436529 7.049656 3.853560 2.949307 8.881207 9.418267 10.101055 10.335370 1.413718 0.000000 6.892454 7.754589 4.309488 4.092894 4.838642 6.747897 2.426652 5.747326 8.300363 8.535038 7.160874 7.609684 4.427051 3.757972 9.261660 9.679826 10.343688 10.528665 1.417943 2.449628 0.000000 7.564748 9.343112 6.021696 2.348114 2.417823 7.937633 4.214866 6.830115 9.479802 9.958665 8.152643 9.064466 5.875348 5.156940 10.360127 11.224055 11.604318 11.989399 2.805346 2.427601 2.426209 0.000000 6.818117 8.533563 5.532303 3.648444 2.905407 7.097586 3.729815 5.882923 8.808178 9.258711 7.402111 8.278143 5.131145 4.333600 9.770944 10.572433 11.046770 11.400655 2.424975 1.389766 2.808047 1.406323 0.000000 7.591498 8.986218 5.489761 2.705063 3.661175 7.774137 3.698113 6.762365 9.239497 9.620467 8.036055 8.756415 5.571481 4.915329 10.116057 10.804253 11.267790 11.574930 2.427318 2.809608 1.388024 1.407207 2.433221 0.000000 8.606609 10.739008 7.404291 1.381769 1.212751 9.216471 5.686081 8.138833 10.653164 11.235873 9.311337 10.403210 7.271706 6.592467 11.447763 12.514000 12.728899 13.208803 4.276859 3.757517 3.784797 1.471973 2.472801 2.516625 0.000000 10.584461 12.903810 9.390295 1.461876 2.699050 11.364945 7.780229 10.391434 12.590536 13.242865 11.331857 12.523878 9.439749 8.839640 13.251584 14.469274 14.501776 15.058142 6.407106 6.125051 5.550032 3.714437 4.896649 4.162925 2.433441 0.000000 11.669825 13.690394 10.278050 2.435858 3.146311 12.276580 8.350357 11.189792 13.677404 14.245290 12.375145 13.412531 10.225601 9.431699 14.426079 15.487919 15.679835 16.165807 7.011907 6.670129 6.217298 4.366960 5.434751 4.874232 3.111275 1.514903 0.000000 3.877302 2.727469 3.214360 9.657193 9.132823 2.113332 4.165283 1.117335 4.410105 4.135324 3.404449 2.760497 2.187562 2.717913 5.762740 5.339283 6.687975 6.514493 5.029797 5.062099 6.302931 7.377823 6.332126 7.354941 8.703677 11.027043 11.711916 0.000000 2.597752 3.960831 3.051377 8.595989 7.967206 2.115773 4.124695 1.121094 4.099684 4.421737 2.690970 3.447258 2.169977 2.936830 5.288469 5.784770 6.484875 6.688078 4.522966 4.309928 5.725409 6.412290 5.371775 6.554828 7.615689 9.893778 10.710045 1.801872 0.000000 5.042770 5.005699 3.239657 7.265872 6.752386 4.137704 2.144348 2.697404 6.349449 6.341174 5.064845 5.045887 2.201953 1.115101 7.612913 7.599321 8.705048 8.699288 2.656725 2.527565 4.061816 4.930999 3.866936 4.998941 6.282760 8.641159 9.173158 2.717399 2.686770 0.000000 5.710256 4.174287 2.981823 8.280734 8.119643 4.157219 2.105478 2.971420 6.352452 5.974868 5.364727 4.570154 2.164088 1.121052 7.682028 7.049688 8.555752 8.286377 3.343029 3.842381 4.523047 6.042836 5.226423 5.740983 7.482825 9.714573 10.205301 2.736970 3.570714 1.779610 0.000000 3.069739 5.720511 5.787286 11.796720 11.661318 4.231229 8.369836 5.474567 2.158439 3.439713 2.912800 4.540434 6.134212 7.624179 1.091171 3.943614 2.186328 3.431578 8.728797 8.916123 9.333495 10.226508 9.675797 10.059768 11.210128 12.925965 14.155004 6.274274 5.497592 7.900022 8.181939 0.000000 5.720221 3.068735 5.767505 13.677436 13.720430 4.229785 8.211796 5.472311 3.439548 2.158374 4.541340 2.913575 6.002232 7.263851 3.943447 1.091004 3.431335 2.186083 9.271967 9.840998 10.054691 11.725886 11.063515 11.252250 13.067664 15.055329 16.013485 5.573917 6.318483 7.876938 7.106564 5.034600 0.000000 5.971495 5.481449 2.492686 6.650559 7.115006 5.043121 1.028515 4.142559 6.755082 6.629882 5.815695 5.562666 2.641162 2.088603 7.882087 7.666809 8.783672 8.690483 2.072509 3.348262 2.569856 4.741645 4.493392 3.950735 6.196982 8.111030 8.746908 4.540751 4.593131 3.008627 2.512246 8.231839 7.864927 0.000000 5.324463 6.311358 7.270277 13.940703 13.974872 5.689631 10.022175 7.121522 3.377460 3.865782 4.753196 5.345457 7.734841 9.258389 2.165366 3.430726 1.091603 2.154296 10.604465 10.978430 11.167384 12.367192 11.859252 12.033552 13.433175 15.113200 16.343785 7.736586 7.428757 9.697900 9.602272 2.502235 4.331068 9.719244 0.000000 6.311677 5.323649 7.262762 14.763932 14.868469 5.689097 9.957710 7.120669 3.865686 3.377519 5.345885 4.753389 7.683753 9.114541 3.430691 2.165363 2.154189 1.091553 10.829595 11.361456 11.472197 13.007004 12.443311 12.543690 14.236989 16.056008 17.168952 7.467421 7.743932 9.688693 9.170554 4.331213 2.502099 9.568531 2.482410 0.000000 5.690332 6.736572 4.364406 5.746070 4.959075 5.480674 2.728745 4.108690 7.484871 7.748504 6.067517 6.602295 3.587707 2.640765 8.613374 9.068397 9.838400 10.035631 2.176374 1.087285 3.438301 3.411252 2.148721 3.896864 4.620887 7.038643 7.529921 4.346616 3.664918 1.854824 3.460377 8.688905 9.470943 3.710713 10.749914 11.070889 0.000000 7.219484 7.711003 4.259547 4.723651 5.782880 6.920280 2.650316 6.054515 8.351758 8.490373 7.358050 7.617593 4.607530 4.069632 9.286435 9.535380 10.265465 10.376189 2.179723 3.437452 1.087558 3.410913 3.895603 2.147969 4.662143 6.137763 6.813103 6.620103 6.207576 4.619636 4.695823 9.423531 9.852714 2.362930 11.079137 11.262061 4.342105 0.000000 7.107921 9.073663 6.301685 4.012203 2.602101 7.533822 4.627394 6.300704 9.244984 9.761287 7.786526 8.786640 5.778154 5.002013 10.185366 11.108369 11.507374 11.916142 3.422447 2.160556 3.902989 2.162816 1.095080 3.420884 2.662023 5.038813 5.481348 6.689592 5.637424 4.333001 5.869251 10.030875 11.632276 5.464208 12.303377 12.980010 2.483754 4.990527 0.000000 8.382530 9.817481 6.234243 2.337883 3.946656 8.636410 4.581757 7.707972 9.962405 10.362024 8.829886 9.572741 6.460355 5.878774 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6.246961 12.922146 11.882227 4.740331 14.315806 13.865790 5.017300 2.501951 4.327343 0.000000 14.289241 13.094420 10.861329 2.054142 3.741716 13.246103 8.338916 12.079256 15.233345 14.908524 14.219885 13.630023 10.772120 9.504375 16.448646 15.833112 17.299681 17.014594 7.021909 6.868595 6.011874 4.420042 5.699817 4.643931 3.284105 1.102321 2.197048 12.092224 12.274758 9.580172 9.691594 16.795829 15.721108 8.641946 18.270472 17.794038 7.828138 6.472947 5.923206 3.983350 0.000000 14.093760 12.861103 10.874370 2.120176 2.414149 13.005889 8.212274 11.741980 15.130079 14.797490 14.041823 13.434378 10.577170 9.179339 16.405745 15.777982 17.304795 17.014964 6.832159 6.315953 6.141296 4.003015 4.980217 4.763850 2.572397 1.104332 2.187425 11.614286 11.903070 9.114745 9.257961 16.757243 15.661193 8.716081 18.312992 17.829576 7.120822 6.860502 4.882857 4.496670 1.810346 0.000000 14.394746 12.338690 10.902048 2.794104 2.881507 12.940142 8.301457 11.783420 15.047742 14.488697 14.124671 13.109031 10.612544 9.225759 16.366037 15.307413 17.103628 16.614090 6.958301 6.434907 6.323902 4.289623 5.161041 5.028059 3.050634 2.180300 1.102786 11.539180 12.164689 9.386852 9.047172 16.869760 15.020152 8.796978 18.143083 17.325557 7.196573 7.036771 5.050114 4.818870 3.108652 2.509931 0.000000 14.545068 12.526228 10.844045 2.723627 4.033523 13.133485 8.382446 12.073223 15.103760 14.550436 14.256506 13.257166 10.760933 9.503327 16.362332 15.310414 17.049319 16.561354 7.101242 6.934590 6.157946 4.642920 5.817661 4.876794 3.640204 2.184755 1.103914 11.971623 12.486346 9.797693 9.439915 16.864153 15.026310 8.680145 18.051843 17.235377 7.852889 6.621275 6.023296 4.311652 2.551807 3.105635 1.795521 0.000000 15.731980 13.883525 12.195173 3.443120 4.140866 14.394385 9.616253 13.241536 16.454060 15.946879 15.518234 14.604086 12.002562 10.653715 17.737352 16.770432 18.490223 18.040592 8.265813 7.876641 7.433705 5.536203 6.594426 6.066531 4.208425 2.172692 1.106218 13.079001 13.572540 10.799043 10.584729 18.200651 16.509693 10.018723 19.506120 18.751929 8.713997 8.011281 6.548760 5.586136 2.538893 2.551090 1.789856 1.791038 0.000000 0.7594288 0.0454876 0.0448739 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= 272 273 273 273 273 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 13395 LenP2D= 41532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.84D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 272 272 272 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1256.46414646784 -1256.60916945324 -0.145022985396 -1256.79522588148 -0.186056428239 -1255.88002584810 0.915200033382 -1256.90950367041 -1.029477822315 -1256.97341239694 -0.063908726533 -1256.98650286267 -0.013090465729 -1256.98706222234 -0.000559359664 -1256.98711206074 -0.000049838403 -1256.98712241049 -0.000010349745 -1256.98707021467 0.000052195818 -1256.98707605305 -0.000005838383 -1256.98707410535 0.000001947701 -1256.98707635995 -0.000002254600 -1256.98707642486 -0.000000064907 -1256.98707642556 -0.000000000707 -1256.98707642572 -0.000000000153 -1256.98707642569 0.000000000026 -1256.98707643 18 1.252200923208e+03 -7.337119146162e+03 2.626735407697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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. 1.88996873e+00 3.74115590e-01 2.78590690e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.050887008 -0.060318128 -0.000561948 0.006981123 0.074659729 -0.024408532 0.012590592 -0.001439533 0.072689549 0.007422432 0.011542281 0.016724867 -0.021467846 -0.040961024 -0.054286830 -0.002065909 -0.000978578 0.001405960 0.007030124 -0.012827030 -0.005309001 0.013430366 -0.007535261 -0.007695006 -0.009030013 0.014642450 -0.009149769 -0.017964354 -0.006000177 -0.005530732 0.049049582 0.065662604 -0.004737586 -0.013710560 -0.077972632 0.021050284 -0.012119075 0.001879508 -0.069790087 -0.011211329 0.015635947 -0.006235640 0.005006012 -0.013113691 0.007382003 0.013729189 0.006891643 0.003773882 -0.002784532 -0.016948354 0.005269236 0.010865801 0.014315991 -0.000435306 0.010085831 0.016681151 0.002326752 0.004008623 0.001168061 -0.002252109 0.001248751 0.000010238 -0.000735359 -0.005851913 -0.005455522 -0.004159987 -0.003134744 -0.006487629 -0.006542114 -0.005185728 0.001124256 0.011386473 0.021198422 0.031011632 0.036934148 0.001577375 -0.003259057 0.008606281 -0.006791421 0.002201295 -0.007873820 -0.002455235 -0.002585052 0.005810311 0.004234456 0.005467899 0.004429399 0.004907028 0.004371934 0.007595409 0.001993615 -0.007152458 0.000951932 -0.001552609 -0.001854178 0.000019769 0.000322826 0.002398573 -0.000795906 -0.003143119 0.000460465 -0.001291325 0.001968819 -0.001103136 0.001395481 0.002353797 -0.000273464 0.001248621 -0.000266362 -0.001456362 -0.004238255 0.002801258 0.004087726 0.003376482 -0.001027713 -0.000427946 0.000594197 0.000519870 -0.000609354 -0.001460588 -0.006195963 -0.003894003 -0.001502757 -0.002912738 -0.000525430 0.000609684 0.000829400 -0.001761744 -0.001321460 0.000895316 0.003885386 0.003952886 -0.005292436 -0.003159027 0.002780511 0.077972632 0.019056369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.01658808842 -1257.01664207828 -0.000053989859 -1257.01664154020 0.000000538077 -1257.01664229409 -0.000000753892 -1257.01664236336 -0.000000069266 -1257.01664238359 -0.000000020234 -1257.01664238431 -0.000000000720 -1257.01664238438 -0.000000000067 -1257.01664238447 -0.000000000090 -1257.01664238 9 1.251066834316e+03 -7.213034347039e+03 2.565238331944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797537 -18.786431 -18.785604 -18.784884 -18.738810 -14.075087 -14.028255 -10.042941 -10.042031 -10.029033 -10.009814 -9.979361 -9.970084 -9.960085 -9.953607 -9.953221 -9.948062 -9.947945 -9.946427 -9.946137 -9.943860 -9.908119 -9.907874 -9.907628 -9.905640 -9.905224 -9.883616 -1.005704 -0.994693 -0.984738 -0.984647 -0.907909 -0.904490 -0.875388 -0.822990 -0.775662 -0.760363 -0.720880 -0.720365 -0.697141 -0.684557 -0.676671 -0.654344 -0.633923 -0.603282 -0.590356 -0.577114 -0.561271 -0.555167 -0.538251 -0.514992 -0.498558 -0.494623 -0.489500 -0.479473 -0.462460 -0.457770 -0.449176 -0.446763 -0.444710 -0.423709 -0.420771 -0.417382 -0.411561 -0.408783 -0.399844 -0.395573 -0.392757 -0.387579 -0.385007 -0.379891 -0.374199 -0.373789 -0.370447 -0.357581 -0.353837 -0.350752 -0.345818 -0.344102 -0.340081 -0.335942 -0.326024 -0.311977 -0.301862 -0.278161 -0.272244 -0.266611 -0.266483 -0.262417 -0.259819 -0.242262 -0.239714 -0.239078 -0.227866 -0.211813 -0.181611 -0.134984 -0.099123 -0.088979 -0.064113 -0.036903 -0.032330 -0.000876 0.023146 0.046085 0.055654 0.066114 0.077265 0.084975 0.087642 0.090573 0.093271 0.099223 0.106062 0.108547 0.114097 0.114459 0.117944 0.119838 0.124138 0.140398 0.145690 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0.00000 -0.01139 0.00943 0.00050 -0.00869 -0.00062 -0.00214 -0.00077 0.00085 0.01177 0.00035 -0.00953 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85912 0.97956 0.85636 1.27526 1.05163 1.03968 0.42223 0.21698 0.36228 1.13255 0.85912 0.97923 0.85744 1.19145 1.12954 1.04558 0.34873 0.28558 0.36924 1.13256 0.85912 0.97943 0.87045 1.32486 0.95925 1.07906 0.42975 0.34692 0.20980 1.13240 0.85929 0.94819 0.90349 1.01693 1.25954 1.13846 0.22633 0.47834 0.33318 1.13252 0.85918 0.97239 0.85922 1.24495 1.03482 1.09939 0.39428 0.38935 0.28892 1.15922 0.83098 0.82546 0.70320 0.97957 0.97937 1.12503 0.15673 0.07380 0.39691 1.15902 0.83128 0.81004 0.73035 0.95184 1.21597 0.97201 0.11783 0.47723 0.16242 1.17422 0.81420 0.72988 0.68625 0.78618 0.97690 0.91608 0.03610 0.21377 0.14968 1.17431 0.81378 0.75077 0.49892 0.90612 0.90799 0.80942 -0.02398 -0.20569 0.18556 1.17431 0.81378 0.75053 0.50127 0.88558 0.92771 0.81064 -0.01355 -0.22282 0.18333 1.17455 0.81388 0.79496 0.22172 0.86472 0.85996 0.75870 0.17255 0.07183 0.16324 1.17454 0.81386 0.79377 0.23101 0.89605 0.83295 0.75738 0.10663 0.10629 0.16475 1.17467 0.81379 0.79527 0.35029 0.92560 0.64792 0.86364 0.03305 0.15896 0.01317 1.17422 0.81423 0.72841 0.67072 0.84661 0.95206 0.87698 0.07991 0.20185 0.11549 1.17439 0.81402 0.75593 0.56082 0.89021 0.95527 0.76246 0.07097 0.17933 0.18642 1.17439 0.81402 0.75585 0.56027 0.89224 0.95358 0.76238 0.07862 0.17341 0.18581 1.17444 0.81415 0.75982 0.52606 0.91842 0.90745 0.76823 0.15689 -0.02921 0.21291 1.17444 0.81415 0.75985 0.52598 0.90156 0.92291 0.76942 0.07847 0.04208 0.22032 1.17443 0.81411 0.77164 0.29299 0.83609 0.77436 0.95068 -0.06925 0.17755 -0.20223 1.17430 0.81413 0.74392 0.53731 0.92450 0.81549 0.90271 0.04214 0.28036 0.11908 1.17431 0.81413 0.74396 0.54410 0.91783 0.81049 0.90707 0.11651 0.26677 0.12481 1.17428 0.81396 0.74802 0.46162 0.88088 0.83180 0.91840 -0.06557 0.23385 -0.23081 1.17441 0.81395 0.75309 0.58080 0.92431 0.73189 0.94428 0.07835 0.21870 0.14739 1.17441 0.81399 0.75519 0.55991 0.93001 0.73424 0.93740 0.05095 0.22045 0.14308 1.17462 0.81383 0.80254 0.24442 0.91096 0.73764 0.79932 0.06924 0.17470 0.09441 1.17444 0.81420 0.75026 0.60116 0.66545 0.92148 0.98660 0.06100 0.10654 0.17623 1.17424 0.81439 0.72820 0.67223 0.91777 0.86195 0.93615 0.20634 0.11927 0.23613 0.50634 0.22894 0.49777 0.21761 0.50557 0.24719 0.50235 0.23781 0.51054 0.21825 0.51053 0.21827 0.48436 0.17941 0.51387 0.24455 0.51387 0.24458 0.51821 0.24744 0.51459 0.25985 0.51094 0.22432 0.51228 0.22018 0.51654 0.26643 0.51006 0.25707 0.50832 0.24062 0.50889 0.26700 0.50758 0.27979 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 O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.195656 -0.198442 -0.191187 -0.296152 -0.275014 -0.230273 -0.427992 -0.483266 0.182811 0.189220 0.103882 0.122772 0.223643 -0.460479 -0.349813 -0.350568 -0.209175 -0.209167 0.479624 -0.353928 -0.419992 0.233562 -0.367154 -0.319637 0.178334 -0.257364 -0.666678 0.264714 0.284625 0.247244 0.259837 0.271213 0.271198 0.336236 0.241578 0.241557 0.234349 0.225560 0.264739 0.267547 0.217036 0.232866 0.251057 0.224108 0.212626 0.00000 2.43875308e+00 2.07634100e-01 2.77742207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1987 0.5278 0.7060 6.2610 -125.1609 -165.7343 -151.5498 7.7194 -8.2975 2.4283 22.3208 -18.2526 -4.0681 7.7194 -8.2975 2.4283 423.0115 76.9634 -31.5114 9.6347 76.2122 220.6558 18.7541 14.5102 4.8170 2.1175 -22754.4726 -1184.6965 -912.9743 494.6280 -116.8998 446.9105 -99.0142 248.7685 -100.8564 -4820.0340 -4938.0582 -348.3799 49.7974 199.0128 132.4433 0 -1257.0166424 6.003E-9 1.88E-5 16.5949412,-13.5703837,-3.0245575,5.7392039,-6.1689532,1.8053661 C01 [X(C20H18N2O5)] 2.4387531 0.2076341 0.2777422 @ 0.000006086 0.000027910 0.000010878 -0.000005340 0.000005359 -0.000007560 0.000007484 -0.000004367 0.000072772 -0.000010455 0.000003606 0.000013088 -0.000002525 -0.000021136 0.000012112 0.000003015 0.000015394 0.000017779 0.000006057 -0.000000424 0.000072804 -0.000015454 -0.000012011 -0.000011812 0.000011882 0.000003866 -0.000005310 0.000005062 0.000002847 -0.000019421 -0.000007310 -0.000050637 0.000001539 0.000000700 -0.000004979 0.000016166 -0.000063399 0.000008286 -0.000099325 0.000051202 0.000018706 -0.000042600 -0.000023708 -0.000011762 -0.000002322 -0.000018765 0.000004363 -0.000005021 0.000005988 0.000028566 0.000004237 0.000012789 -0.000021714 0.000003712 -0.000041348 -0.000018007 -0.000019744 0.000013395 0.000004018 -0.000010799 0.000036986 0.000005203 0.000002903 0.000021980 -0.000006746 0.000010122 -0.000009290 0.000003611 -0.000003305 -0.000025172 -0.000005723 0.000000206 0.000008572 0.000029889 -0.000027122 0.000009328 0.000004085 -0.000003774 -0.000002052 -0.000000604 0.000012735 0.000017537 -0.000000554 -0.000002545 0.000007585 0.000001191 0.000003359 -0.000006560 -0.000007346 0.000012545 -0.000002410 -0.000004086 0.000011744 0.000004833 0.000002503 0.000001564 0.000005762 0.000000747 -0.000004050 0.000013717 -0.000006403 -0.000002312 -0.000001542 -0.000003899 -0.000000197 -0.000002896 0.000005053 -0.000003224 0.000001436 -0.000001153 0.000007942 -0.000004743 0.000003797 -0.000002911 -0.000000243 -0.000004710 0.000001898 0.000001072 0.000005462 -0.000002923 0.000001251 -0.000000073 -0.000000423 -0.000008072 -0.000000547 0.000000672 0.000002582 -0.000004168 -0.000002103 -0.000003819 0.000000849 -0.000004937 -0.000001201 0.000005735 -0.000007038 348.2243999999997 AuxInfo=1/0/N:27,26,17,18,15,16,23,24,20,21,14,8,22,19,13,9,10,11,12,25,7,6,3,1,2,5,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45O1O1O1OO1NNCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s9;s1s6s9;s2s6s10;s3s8;s7s13;s9;s10;s15;s16s17;s7;s19;s19;;s20s22;s21s22;s4s5s22;s4;s26;s8;s8;s14;s14;s15;s16;s7;s17;s18;s20;s21;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000272914 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2243999999997 0 1 AuxInfo=1/0/N:27,26,17,18,15,16,23,24,20,21,14,8,22,19,13,9,10,11,12,25,7,6,3,1,2,5,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45O1O1O1OO1NNCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s9;s1s6s9;s2s6s10;s3s8;s7s13;s9;s10;s15;s16s17;s7;s19;s19;;s20s22;s21s22;s4s5s22;s4;s26;s8;s8;s14;s14;s15;s16;s7;s17;s18;s20;s21;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27730.inp" -scrdir="/scratch/" chk=000272914-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 000272914 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000131 0.000038 0.066718 0.025776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.375843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.7125417644 306 720 306 96 96 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 45 45 45 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 0 348.2243999999997 AuxInfo=1/0/N:27,26,17,18,15,16,23,24,20,21,14,8,22,19,13,9,10,11,12,25,7,6,3,1,2,5,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45O1O1O1OO1NNCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s9;s1s6s9;s2s6s10;s3s8;s7s13;s9;s10;s15;s16s17;s7;s19;s19;;s20s22;s21s22;s4s5s22;s4;s26;s8;s8;s14;s14;s15;s16;s7;s17;s18;s20;s21;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.703027 0.000000 4.009508 3.558464 0.000000 12.443143 11.097913 9.005859 0.000000 12.298758 10.860975 9.223966 2.338921 0.000000 2.376551 2.372643 2.823191 11.292713 11.070850 0.000000 6.166327 5.136459 2.707422 6.413088 6.517813 4.912997 0.000000 2.958457 2.940550 2.452040 10.115365 9.771197 1.451501 3.840949 0.000000 2.498095 3.593759 4.404573 13.331710 13.284950 2.324332 6.930218 3.732800 0.000000 3.593253 2.499709 4.288751 12.971025 12.903414 2.323733 6.674457 3.729389 1.417979 0.000000 1.254303 3.568046 3.577232 12.320809 12.187883 1.429184 5.921107 2.543714 1.496560 2.367489 0.000000 3.567871 1.255268 3.330758 11.657273 11.480528 1.426459 5.405335 2.534545 2.366564 1.496291 2.372057 0.000000 3.902691 3.301949 1.254180 8.836751 8.739817 2.485453 2.439469 1.538384 4.566776 4.423491 3.517473 3.194586 0.000000 5.222464 4.215653 2.435005 7.526012 7.259259 3.833005 1.446342 2.595270 6.038019 5.797643 4.945323 4.436670 1.527781 0.000000 3.210096 4.885891 5.590141 14.583745 14.612927 3.702053 8.199189 5.071145 1.402595 2.460397 2.627108 3.706096 5.874737 7.370838 0.000000 4.884493 3.213635 5.404596 13.907858 13.901498 3.701326 7.756649 5.066199 2.459859 1.402498 3.706576 2.627686 5.647985 6.968113 2.880926 0.000000 4.597963 5.276306 6.481670 15.430878 15.510374 4.680538 9.104326 6.118292 2.413051 2.799191 3.860907 4.274523 6.842569 8.324829 1.419381 2.469898 0.000000 5.273627 4.601265 6.403656 15.120562 15.185000 4.680121 8.911323 6.116150 2.798567 2.413146 4.274423 3.861158 6.747837 8.152225 2.469658 1.419407 1.417991 0.000000 7.474302 6.292957 4.087066 5.062688 5.149870 6.233332 1.388885 5.078536 8.303349 8.004822 7.273988 6.689029 3.776527 2.507686 9.583515 9.053313 10.479594 10.244830 0.000000 8.063231 6.769984 5.077661 4.852337 4.303119 6.771444 2.462855 5.479654 8.992169 8.666380 7.891282 7.254676 4.457583 2.958950 10.325483 9.743526 11.250786 10.992247 1.429457 0.000000 8.465210 7.314863 4.855680 4.178997 4.891020 7.317642 2.436842 6.276499 9.230727 8.931876 8.277209 7.707150 4.853628 3.797543 10.445682 9.904389 11.293015 11.050284 1.430571 2.459031 0.000000 10.237688 8.898463 6.932990 2.394028 2.438548 9.025245 4.245380 7.800751 11.145600 10.795539 10.094616 9.435219 6.601378 5.214248 12.437066 11.793598 13.319795 13.028451 2.856709 2.458480 2.454214 0.000000 9.437580 8.080247 6.415772 3.704711 2.900088 8.172680 3.735287 6.875230 10.393014 10.043999 9.292239 8.625115 5.853858 4.361892 11.725057 11.090351 12.640153 12.354900 2.456208 1.403522 2.820772 1.419513 0.000000 9.780125 8.538472 6.241779 2.778533 3.719200 8.627098 3.719219 7.521611 10.597406 10.271206 9.619031 9.005745 6.158664 4.966307 11.828725 11.229536 12.675690 12.404472 2.459957 2.829213 1.400496 1.423524 2.446074 0.000000 11.679743 10.291604 8.412307 1.406966 1.260361 10.476290 5.724765 9.230832 12.615882 12.248111 11.555936 10.872485 8.067699 6.655567 13.912980 13.229045 14.792060 14.479839 4.335927 3.794058 3.825127 1.479890 2.493129 2.547982 0.000000 13.903472 12.512230 10.494485 1.490792 2.753130 12.751813 7.889398 11.555610 14.810596 14.433999 13.792364 13.105812 10.304249 8.965606 16.069255 15.357878 16.912734 16.584156 6.527731 6.203449 5.668871 3.768368 4.947723 4.268495 2.459331 0.000000 14.652485 12.788154 11.097050 2.488725 3.342188 13.296716 8.524337 12.155505 15.350274 14.841618 14.423177 13.501640 10.907579 9.568419 16.634035 15.668732 17.384501 16.937257 7.180639 6.824757 6.356943 4.490927 5.577678 5.003198 3.235388 1.532143 0.000000 3.801933 2.876139 3.278601 10.082773 9.511368 2.112110 4.092115 1.105319 4.374110 4.155815 3.326785 2.820133 2.178070 2.688547 5.735089 5.395243 6.686297 6.545460 5.163184 5.301349 6.474925 7.715245 6.654823 7.617320 9.091001 11.480321 12.004297 0.000000 2.504271 3.992797 2.992754 10.358594 9.975437 2.070270 4.230562 1.108970 4.020038 4.368351 2.594478 3.408222 2.160384 3.034983 5.219462 5.760255 6.427594 6.650933 5.406636 5.751429 6.598158 8.055796 7.114895 7.810939 9.462608 11.785756 12.503470 1.794677 0.000000 5.205538 4.930788 3.186409 7.631440 7.152933 4.173754 2.135382 2.761445 6.414184 6.349794 5.154147 5.018012 2.158372 1.114027 7.717843 7.609236 8.786632 8.739775 2.861420 2.953334 4.205434 5.288976 4.296302 5.232414 6.665663 9.028380 9.743169 2.761682 2.822887 0.000000 5.749091 3.841112 3.103681 7.658797 7.190433 4.005796 2.137188 2.855233 6.259958 5.803974 5.297310 4.341651 2.141085 1.115392 7.644853 6.875459 8.488966 8.158552 2.877229 2.995884 4.209019 5.317800 4.337830 5.245346 6.697217 9.052514 9.502022 2.544547 3.514690 1.778765 0.000000 3.071256 5.769964 6.021220 14.967730 15.008780 4.239727 8.606809 5.474347 2.176573 3.453559 2.931197 4.540563 6.302515 7.791340 1.094345 3.975222 2.200487 3.468438 9.986710 10.731622 10.836166 12.832633 12.126912 12.217265 14.306027 16.453350 17.103669 6.209090 5.404867 8.022788 8.177475 0.000000 5.769462 3.076162 5.715920 13.789985 13.768974 4.239156 7.852499 5.466885 3.453262 2.176633 4.541632 2.932740 5.927168 7.110041 3.975238 1.094355 3.468458 2.200254 9.075132 9.727731 9.902071 11.715595 11.026990 11.178690 13.115396 15.211550 15.417006 5.648342 6.298265 7.838753 6.871789 5.069499 0.000000 5.995489 5.092058 2.224253 6.804894 7.207782 4.833946 1.024234 3.994075 6.619275 6.389682 5.719840 5.262607 2.464929 2.098978 7.813026 7.415127 8.672629 8.498869 2.100485 3.387191 2.636899 4.832306 4.554118 4.030880 6.298557 8.295230 8.927067 4.461276 4.413960 2.888565 2.841852 8.217576 7.541561 0.000000 5.364285 6.366263 7.455981 16.426375 16.551451 5.718511 10.111764 7.141610 3.410193 3.894144 4.786226 5.368398 7.863679 9.361078 2.179761 3.453867 1.095099 2.175329 11.492801 12.292180 12.270875 14.339185 13.682095 13.661103 15.814701 17.911610 18.401390 7.732662 7.377179 9.800078 9.560799 2.535224 4.365227 9.644436 0.000000 6.363564 5.367934 7.336717 15.911415 16.012691 5.717963 9.805155 7.138442 3.893558 3.410173 5.368342 4.786591 7.718611 9.090360 3.453699 2.179656 2.175320 1.095133 11.114805 11.874185 11.876406 13.861040 13.216481 13.216589 15.298726 17.363548 17.653502 7.518003 7.717224 9.726261 9.041344 4.365382 2.534620 9.368858 2.491382 0.000000 7.594954 6.308555 5.013541 5.821382 4.950751 6.266440 2.726403 4.918231 8.557691 8.238005 7.421577 6.788659 4.160093 2.641444 9.915435 9.349540 10.862509 10.612536 2.197072 1.094795 3.458516 3.443194 2.162100 3.923923 4.654939 7.106567 7.685605 4.575371 5.168504 2.423192 2.481721 10.323783 9.349283 3.745056 11.915978 11.513497 0.000000 8.314428 7.292329 4.583187 4.820778 5.853903 7.255673 2.664953 6.370699 8.976284 8.707055 8.112846 7.603805 4.863813 4.111167 10.114950 9.625633 10.918884 10.698891 2.187394 3.452602 1.096815 3.447764 3.917582 2.168598 4.713609 6.280463 6.954325 6.727489 6.710517 4.653396 4.643098 10.493981 9.650762 2.423338 11.855552 11.497918 4.367666 0.000000 10.025852 8.629944 7.245648 4.047786 2.559598 8.750809 4.633733 7.410932 11.026726 10.666295 9.897190 9.211833 6.553651 5.028505 12.379657 11.720939 13.307180 13.010170 3.454004 2.176159 3.915910 2.165012 1.095336 3.431313 2.667456 5.055137 5.614281 7.057172 7.614635 4.820935 4.870468 12.781004 11.637603 5.522625 14.361291 13.875003 2.498032 5.012721 0.000000 10.581041 9.369968 6.962290 2.414524 4.026697 9.482080 4.603099 8.440364 11.355952 11.033166 10.425313 9.826324 7.021796 5.930479 12.542902 11.943942 13.356921 13.083832 3.452883 3.922644 2.168831 2.174910 3.433876 1.093488 2.767668 3.818530 4.570019 8.600634 8.729842 6.239624 6.246961 12.922146 11.882227 4.740331 14.315807 13.865790 5.017300 2.501951 4.327343 0.000000 14.289241 13.094420 10.861329 2.054142 3.741717 13.246102 8.338917 12.079256 15.233345 14.908524 14.219885 13.630022 10.772120 9.504375 16.448645 15.833112 17.299681 17.014594 7.021910 6.868595 6.011873 4.420042 5.699817 4.643931 3.284106 1.102322 2.197048 12.092225 12.274758 9.580172 9.691594 16.795829 15.721108 8.641946 18.270472 17.794038 7.828139 6.472946 5.923206 3.983350 0.000000 14.093760 12.861103 10.874371 2.120176 2.414148 13.005888 8.212274 11.741980 15.130079 14.797490 14.041823 13.434378 10.577171 9.179339 16.405745 15.777982 17.304796 17.014964 6.832159 6.315953 6.141295 4.003015 4.980216 4.763850 2.572397 1.104333 2.187426 11.614286 11.903070 9.114745 9.257961 16.757242 15.661193 8.716081 18.312992 17.829575 7.120823 6.860502 4.882857 4.496670 1.810347 0.000000 14.394745 12.338691 10.902048 2.794104 2.881507 12.940141 8.301457 11.783420 15.047741 14.488697 14.124671 13.109031 10.612545 9.225759 16.366036 15.307412 17.103628 16.614089 6.958301 6.434908 6.323901 4.289623 5.161041 5.028059 3.050634 2.180300 1.102786 11.539180 12.164688 9.386852 9.047172 16.869760 15.020152 8.796978 18.143083 17.325556 7.196573 7.036771 5.050115 4.818870 3.108653 2.509931 0.000000 14.545068 12.526228 10.844045 2.723626 4.033523 13.133485 8.382446 12.073223 15.103760 14.550436 14.256506 13.257165 10.760934 9.503327 16.362331 15.310414 17.049319 16.561354 7.101242 6.934590 6.157946 4.642920 5.817661 4.876794 3.640205 2.184754 1.103914 11.971623 12.486346 9.797693 9.439915 16.864153 15.026309 8.680144 18.051843 17.235377 7.852889 6.621275 6.023296 4.311652 2.551807 3.105635 1.795522 0.000000 15.731980 13.883525 12.195173 3.443120 4.140866 14.394385 9.616254 13.241536 16.454060 15.946879 15.518235 14.604086 12.002562 10.653716 17.737352 16.770432 18.490224 18.040592 8.265813 7.876641 7.433705 5.536204 6.594426 6.066531 4.208426 2.172692 1.106217 13.079002 13.572540 10.799043 10.584729 18.200651 16.509693 10.018723 19.506120 18.751929 8.713998 8.011281 6.548760 5.586136 2.538894 2.551090 1.789856 1.791038 0.000000 C20H18N2O5 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 0 348.2243999999997 AuxInfo=1/0/N:27,26,17,18,15,16,23,24,20,21,14,8,22,19,13,9,10,11,12,25,7,6,3,1,2,5,4/E:(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:45O1O1O1OO1NNCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s9;s1s6s9;s2s6s10;s3s8;s7s13;s9;s10;s15;s16s17;s7;s19;s19;;s20s22;s21s22;s4s5s22;s4;s26;s8;s8;s14;s14;s15;s16;s7;s17;s18;s20;s21;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7594287 0.0454876 0.0448739 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= 19701 NPrTT= 102096 LenC2= 13395 LenP2D= 41532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.84D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 272 272 272 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1256.48615704613 -1256.50365447609 -0.017497429962 -1256.24977385917 0.253880616925 -1254.41596979711 1.833804062055 -1254.41609588610 -0.000126088982 -1245.92605985746 8.490036028634 -1252.42859821920 -6.502538361737 -1208.87579788976 43.552800329440 -1254.24588642132 -45.370088531562 -1255.95766310949 -1.711776688165 -1256.68842532792 -0.730762218429 -1256.84766240755 -0.159237079633 -1256.98130130451 -0.133638896963 -1257.00287840959 -0.021577105075 -1257.01467189090 -0.011793481309 -1257.01615137739 -0.001479486494 -1257.01644076786 -0.000289390472 -1257.01649254188 -0.000051774021 -1257.01657002100 -0.000077479122 -1257.01663805194 -0.000068030941 -1257.01665995051 -0.000021898561 -1257.01666737859 -0.000007428088 -1257.01666962153 -0.000002242932 -1257.01666988905 -0.000000267520 -1257.01666993247 -0.000000043422 -1257.01666993726 -0.000000004798 -1257.01666993822 -0.000000000957 -1257.01666993837 -0.000000000148 -1257.01666993835 0.000000000016 -1257.01666994 29 1.251066700661e+03 -7.213034376831e+03 2.565238464467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 939524096 MDV= 939330955 LenX= 939330955 LenY= 939236878 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523336 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= 560000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 9.03D+02 2.09D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.85D+02 4.22D+00. 135 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 9.49D-01 9.29D-02. 135 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 7.27D-04 2.70D-03. 105 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.09D-07 2.55D-05. 18 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.23D-11 4.05D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.39D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 666 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.216 -5.196 195.686 30.942 -1.601 181.825 669.724 -5.492 428.327 103.866 11.800 399.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5721.300S 2018-03-14T00:53:13.000+01:00 -18.79753 -18.78643 -18.78561 -18.78488 -18.73882 -14.07508 -14.02825 -10.04294 -10.04203 -10.02904 -10.00982 -9.97936 -9.97008 -9.96008 -9.95361 -9.95322 -9.94807 -9.94795 -9.94643 -9.94614 -9.94386 -9.90812 -9.90787 -9.90763 -9.90564 -9.90522 -9.88362 -1.00570 -0.99469 -0.98474 -0.98465 -0.90791 -0.90449 -0.87538 -0.82300 -0.77566 -0.76036 -0.72088 -0.72036 -0.69714 -0.68456 -0.67667 -0.65434 -0.63392 -0.60328 -0.59036 -0.57711 -0.56127 -0.55517 -0.53825 -0.51499 -0.49856 -0.49462 -0.48950 -0.47947 -0.46246 -0.45777 -0.44917 -0.44676 -0.44471 -0.42371 -0.42077 -0.41738 -0.41156 -0.40878 -0.39984 -0.39557 -0.39276 -0.38758 -0.38501 -0.37989 -0.37420 -0.37379 -0.37045 -0.35758 -0.35384 -0.35075 -0.34582 -0.34410 -0.34008 -0.33594 -0.32602 -0.31198 -0.30186 -0.27816 -0.27224 -0.26661 -0.26648 -0.26241 -0.25982 -0.24226 -0.23971 -0.23908 -0.22786 -0.21182 -0.18161 -0.13498 -0.09912 -0.08898 -0.06411 -0.03690 -0.03233 -0.00087 0.02315 0.04609 0.05565 0.06611 0.07725 0.08499 0.08764 0.09057 0.09328 0.09923 0.10606 0.10855 0.11409 0.11446 0.11795 0.11983 0.12415 0.14042 0.14569 0.15421 0.15575 0.15800 0.16047 0.16382 0.16791 0.17107 0.17698 0.17870 0.18146 0.18687 0.19736 0.20440 0.20577 0.20632 0.21496 0.22461 0.23233 0.23871 0.24023 0.24521 0.24776 0.25224 0.25722 0.25901 0.26093 0.26900 0.27492 0.28037 0.28248 0.28782 0.29210 0.30179 0.30321 0.30364 0.30539 0.31007 0.31747 0.32195 0.32307 0.33049 0.33378 0.33681 0.34090 0.34501 0.34804 0.35330 0.36171 0.36414 0.36644 0.37049 0.37202 0.38070 0.38461 0.39645 0.40127 0.40389 0.41376 0.41597 0.41826 0.42251 0.42610 0.42690 0.43043 0.43718 0.44498 0.45242 0.46285 0.46426 0.47329 0.47598 0.48891 0.49609 0.51017 0.51415 0.52150 0.53022 0.53737 0.54250 0.54892 0.57419 0.58273 0.58711 0.59806 0.61083 0.62449 0.63086 0.63451 0.64606 0.64958 0.66112 0.67677 0.69302 0.70614 0.71711 0.72290 0.73989 0.75309 0.76121 0.76489 0.78242 0.79385 0.81755 0.82616 0.83636 0.83690 0.84770 0.84979 0.86576 0.88346 0.88524 0.88814 0.89966 0.90801 0.91290 0.92324 0.92900 0.94256 0.95662 0.96088 0.96989 0.97834 0.98530 0.98914 1.01694 1.01950 1.03581 1.05347 1.06228 1.08766 1.09020 1.09243 1.09687 1.10547 1.11093 1.11910 1.13975 1.15004 1.16251 1.18126 1.18524 1.22921 1.25297 1.27082 1.28218 1.29777 1.31987 1.37543 1.42860 1.45757 1.47510 1.52422 1.60849 1.68806 1.69498 1.70914 1.77242 22.23854 22.28002 22.40356 22.45457 22.49979 22.50283 22.52649 22.54696 22.54807 22.56903 22.57484 22.58670 22.60047 22.62368 22.65297 22.65909 22.67391 22.73256 22.75671 22.78532 31.47238 31.52833 41.48787 41.52645 41.53306 41.53618 41.57715 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 O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.195621 -0.198447 -0.191164 -0.296167 -0.275013 -0.230226 -0.428085 -0.483201 0.182782 0.189105 0.103835 0.122735 0.223539 -0.460414 -0.349797 -0.350539 -0.209160 -0.209104 0.479567 -0.353804 -0.420045 0.233502 -0.367154 -0.319526 0.178363 -0.257318 -0.666734 0.264685 0.284635 0.247255 0.259844 0.271244 0.271209 0.336242 0.241581 0.241527 0.234364 0.225587 0.264726 0.267485 0.217030 0.232859 0.251059 0.224123 0.212636 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 27 O O O O O N N C C C C C C C C C C C C C C C C C C C C -0.195621 -0.198447 -0.191164 -0.296167 -0.275013 -0.230226 -0.091843 0.066119 0.182782 0.189105 0.103835 0.122735 0.223539 0.046685 -0.078553 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18.5521 19.5599 30.8141 44.7301 59.6517 60.5146 73.6916 92.4539 108.1032 123.5588 128.5730 140.0204 170.6801 175.7798 186.2634 213.8452 226.0387 240.7130 262.5331 287.6373 316.1602 321.4887 339.0148 342.3246 400.8515 413.8733 417.6895 446.4351 455.5927 456.7187 496.8068 508.7516 522.8693 529.4798 571.4694 585.8559 621.6463 632.6291 658.9148 672.1325 677.2191 685.8100 704.0019 728.3428 741.9766 755.0677 787.2658 795.7048 797.5585 813.0322 822.3176 830.7452 841.1072 844.8425 873.2512 907.7562 908.5180 964.0013 975.8397 975.9816 982.1233 985.5576 991.7840 1007.8551 1009.6228 1018.5208 1056.1399 1072.3470 1076.7354 1094.7461 1096.5194 1119.0869 1153.4505 1169.5010 1170.9563 1172.9172 1185.3854 1205.0617 1210.9670 1258.3162 1279.4814 1279.9615 1285.3411 1300.2278 1310.3266 1335.0522 1356.5109 1359.3584 1366.2662 1379.4396 1387.7188 1415.7654 1423.4159 1439.2784 1453.7550 1454.8793 1455.5374 1457.2595 1461.4792 1479.3075 1484.6576 1533.6913 1569.5632 1612.5797 1613.7751 1620.1324 1633.1662 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