Gaussian 09 GINC-KIMIK2065 CBGUSER 000285004 EM64L-G09RevD.01 29-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 328.2362999999998 0 1 AuxInfo=1/0/N:26,24,25,18,19,22,23,16,17,13,15,10,6,20,21,12,7,14,11,8,9,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:44OO1O1NN2CC3C3C3C3C3C3CC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s2s4s8;s7;s3s4;s10;s11;s5s12;s1s13;s12;s14;s16;s17s18;s1;s20;s21;s21;s22;s23;s24s25;s6;s6;s10;s13;s13;s15;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5876.inp" -scrdir="/scratch/" chk=000285004.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285004 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 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 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 15 20 9 11 6 9 11 8 14 7 27 28 8 10 9 12 29 13 14 16 15 30 31 17 32 33 18 34 19 35 19 36 37 21 38 39 22 23 24 40 25 41 26 42 26 43 44 1.4377 1.4434 1.2021 1.2154 1.5076 1.4389 1.4322 1.3168 1.3977 1.5005 1.1148 1.1126 1.4503 1.3639 1.5098 1.4361 1.0887 1.5004 1.4278 1.4272 1.5304 1.1222 1.1118 1.4323 1.108 1.1063 1.3741 1.0896 1.3723 1.0928 1.4256 1.0905 1.0905 1.507 1.1104 1.1055 1.402 1.4022 1.3982 1.0886 1.3965 1.092 1.3982 1.0881 1.3993 1.0897 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 9 8 4 4 4 7 7 27 6 6 8 5 5 7 2 2 4 7 7 12 3 3 4 10 10 14 11 11 11 15 15 30 5 5 12 1 1 1 13 13 32 12 12 18 14 14 19 16 16 19 17 17 18 1 1 1 21 21 38 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 9 11 11 14 7 27 28 27 28 28 8 10 10 7 9 9 4 8 8 12 29 29 4 13 13 14 16 16 15 30 31 30 31 31 12 17 17 13 32 33 32 33 33 18 34 34 19 35 35 19 36 36 18 37 37 21 38 39 38 39 39 22 23 23 24 40 40 25 41 41 26 42 42 26 43 43 25 44 44 115.9568 112.4623 118.365 128.8558 116.3469 103.5529 109.9873 109.9171 112.7912 113.0917 107.4652 109.6231 131.0844 119.2922 124.9687 125.8784 109.1527 123.7914 130.9912 105.207 117.97 122.4583 119.5717 117.3464 125.6752 116.968 119.0305 122.2333 118.7362 112.0923 111.5362 109.4647 108.8425 111.0045 103.587 122.3915 117.7216 119.8869 111.7667 101.0297 110.2407 111.1083 111.9693 110.2231 120.2984 118.7941 120.9075 119.6821 118.2554 122.0625 120.7791 120.6566 118.5643 120.6173 120.6736 118.7091 111.6633 101.6153 110.2182 110.7074 112.533 109.5677 119.97 120.1963 119.8253 119.9117 120.2052 119.883 120.0589 119.2466 120.6921 120.1979 119.8592 119.9427 120.0973 119.8947 120.008 119.9021 120.1496 119.948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 20 20 20 15 15 15 9 9 9 11 11 11 6 6 11 11 6 6 9 9 14 14 8 8 4 4 27 27 28 28 6 6 10 10 6 6 8 8 5 5 7 7 7 7 29 29 3 3 3 4 4 4 10 10 16 16 10 10 14 14 11 11 11 30 30 30 31 31 31 5 5 12 12 12 12 34 34 14 14 35 35 16 16 36 36 1 1 38 38 39 39 20 20 23 23 20 20 22 22 21 21 40 40 21 21 41 41 22 22 42 42 23 23 43 43 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 15 15 15 20 20 20 6 6 6 6 6 6 9 9 9 9 11 11 11 11 8 8 14 14 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 13 32 33 21 38 39 7 27 28 7 27 28 2 8 2 8 3 13 3 13 7 9 12 17 8 10 8 10 8 10 5 9 5 9 12 29 12 29 2 4 2 4 14 16 14 16 15 30 31 15 30 31 5 17 5 17 18 34 18 34 1 32 33 1 32 33 1 32 33 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 22 23 22 23 22 23 24 40 24 40 25 41 25 41 26 42 26 42 26 43 26 43 25 44 25 44 24 44 24 44 77.3793 -164.3974 -47.831 -90.2301 151.7311 35.6224 0.4491 -120.3271 121.5433 174.5556 53.7794 -64.3502 -179.2789 -0.3367 7.3838 -173.6739 4.2602 -176.8505 177.2612 -3.8495 -0.1159 -179.9556 -0.0049 -179.96 -0.3814 179.818 118.4784 -61.3223 -119.3098 60.8895 -179.6631 0.1994 0.1646 -179.9729 179.7042 -0.2944 -0.0806 179.9209 -1.2226 179.942 178.9164 0.0811 -0.0286 179.998 179.97 -0.0034 -21.9495 -144.287 101.6752 159.265 36.9275 -77.1103 0.0768 -179.9691 -179.9488 0.0053 179.9657 -0.0697 -0.0078 179.9568 -91.9735 156.0043 32.2743 31.8838 -80.1383 156.1316 145.2695 33.2474 -90.4827 179.9577 0.0054 0.0015 -179.9508 0.0035 179.9801 -179.9603 0.0163 -0.0059 -179.9764 179.9445 -0.026 0.0035 179.9746 -179.9736 -0.0025 148.5473 -32.5043 -99.0103 79.938 23.9788 -157.0729 179.2235 -0.9366 0.2712 -179.8889 -179.8139 0.7496 -0.864 179.6995 0.4374 -179.3603 -179.403 0.7993 0.7493 -179.1418 -179.8225 0.2864 -0.5543 179.6534 179.2433 -0.549 -0.0402 179.7526 179.8508 -0.3565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 15951 LenP2D= 50503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.69D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00473 0.00600 0.00664 0.00856 0.01131 0.01332 0.01433 0.01554 0.01636 0.01673 0.01715 0.01758 0.01783 0.01937 0.01946 0.02075 0.02081 0.02087 0.02096 0.02104 0.02110 0.02114 0.02127 0.02140 0.02165 0.02215 0.02227 0.02277 0.02291 0.02729 0.03645 0.03839 0.04412 0.05074 0.05407 0.05453 0.05899 0.07020 0.07252 0.08041 0.08505 0.09586 0.09655 0.11788 0.12457 0.13219 0.14306 0.14782 0.15778 0.15949 0.15998 0.16000 0.16000 0.16001 0.16001 0.16002 0.16008 0.16038 0.21689 0.21997 0.22000 0.22018 0.22349 0.23007 0.23216 0.23530 0.23746 0.23940 0.24516 0.24743 0.24916 0.24996 0.25004 0.25126 0.25921 0.27515 0.29570 0.29881 0.31041 0.31283 0.31519 0.31894 0.32141 0.32289 0.32403 0.32504 0.32704 0.32922 0.33078 0.33231 0.34230 0.34489 0.34665 0.34726 0.34759 0.34787 0.34859 0.34918 0.34966 0.35018 0.35033 0.35117 0.38001 0.38435 0.38885 0.39230 0.39493 0.39755 0.40852 0.41639 0.41693 0.41883 0.43600 0.44749 0.45412 0.45861 0.46392 0.47398 0.48412 0.50093 0.50962 0.59545 0.81485 0.87992 1.01209 RFO step: Lambda=-1.10326159D-07. 1 2 0.00141591 0.00000058 0.00000026 0.00000008 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 A80 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 D111 D112 D113 D114 D115 2.78128 2.77797 2.36711 2.39312 2.81990 2.72039 2.67513 2.53432 2.62572 2.85070 2.08780 2.08773 2.70651 2.62588 2.83768 2.71368 2.07164 2.87853 2.75566 2.70628 2.91628 2.08024 2.09848 2.70643 2.08421 2.09473 2.63947 2.07240 2.63801 2.06754 2.70781 2.06997 2.06957 2.88635 2.09197 2.09669 2.67965 2.67756 2.67215 2.07378 2.67102 2.06966 2.67464 2.07222 2.67380 2.07067 2.07096 2.02175 1.96940 2.05786 2.25510 2.01856 1.79892 1.90737 1.92031 1.97459 1.98369 1.87738 1.91490 2.29022 2.07805 2.19867 2.17320 1.91131 2.20965 2.24324 1.83020 2.05942 2.13150 2.09227 2.06522 2.14564 2.07207 2.06895 2.14070 2.07353 1.97198 1.94344 1.86710 1.93692 1.89971 1.83780 2.14272 2.05845 2.08201 1.99369 1.80791 1.92302 1.90232 1.92354 1.90886 2.10420 2.07784 2.10114 2.10153 2.04938 2.13227 2.10380 2.09471 2.08468 2.10130 2.09641 2.08548 1.99168 1.81724 1.92746 1.90881 1.92296 1.89063 2.09388 2.11176 2.07657 2.10539 2.08621 2.09156 2.10316 2.07393 2.10604 2.09582 2.09189 2.09548 2.09917 2.08894 2.09508 2.08612 2.09906 2.09800 1.38849 -2.82784 -0.78765 -1.60958 2.59388 0.56782 0.00716 -2.09714 2.12840 3.10907 1.00477 -1.05288 -3.12889 -0.00142 0.05797 -3.09775 0.06477 -3.10030 -3.12402 -0.00591 -0.00111 3.13945 -0.00160 3.14094 -0.01040 3.13900 2.04729 -1.08650 -2.08814 1.06126 -3.13232 0.01017 0.00255 -3.13814 3.13205 -0.00836 -0.00114 -3.14155 -0.01903 3.13706 3.12168 -0.00542 -0.00130 3.14092 3.13913 -0.00183 -0.44096 -2.63461 1.64925 2.72526 0.53161 -1.46772 0.00282 -3.13973 -3.13937 0.00126 3.14016 -0.00163 -0.00081 3.14058 -1.49579 2.77505 0.68008 0.70137 -1.31099 2.87723 2.71604 0.70369 -1.39128 3.13985 -0.00034 -0.00082 -3.14102 -0.00010 3.14138 -3.14148 -0.00001 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0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00090 -0.00128 -0.00115 -0.00153 -0.00107 -0.00146 -0.00031 -0.00035 0.00007 0.00003 0.00014 0.00028 -0.00023 -0.00009 0.00008 0.00010 0.00012 0.00015 0.00024 0.00027 0.00010 0.00013 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00009 -0.00012 -0.00012 -0.00012 0.00004 -0.00011 -0.00009 0.00006 -0.00001 0.00008 -0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00005 -0.00004 0.00003 0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00004 0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00005 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00016 0.00001 -0.00004 0.00007 0.00005 0.00000 -0.00011 0.00006 -0.00008 0.00012 0.00001 0.00001 -0.00005 0.00004 -0.00008 0.00009 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00006 -0.00007 0.00023 -0.00017 0.00028 -0.00020 0.00001 0.00000 -0.00001 -0.00010 0.00001 -0.00008 0.00013 0.00009 -0.00006 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00018 -0.00022 -0.00014 -0.00001 0.00017 0.00000 0.00011 -0.00011 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00064 0.00075 0.00065 0.00023 0.00030 0.00048 -0.00071 -0.00056 -0.00055 0.00014 0.00029 0.00031 0.00093 0.00082 -0.00004 -0.00015 -0.00056 -0.00041 0.00045 0.00060 0.00017 -0.00017 -0.00010 -0.00011 0.00031 0.00031 0.00013 0.00013 0.00017 0.00018 -0.00013 0.00017 -0.00013 0.00017 0.00000 0.00002 0.00001 0.00003 -0.00041 -0.00030 -0.00070 -0.00059 0.00006 0.00005 0.00004 0.00003 0.00095 0.00128 0.00142 0.00079 0.00112 0.00126 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00025 -0.00029 -0.00036 -0.00052 -0.00056 -0.00063 -0.00070 -0.00073 -0.00080 0.00004 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00059 -0.00083 -0.00077 -0.00101 -0.00067 -0.00091 -0.00016 -0.00016 0.00008 0.00008 0.00003 0.00007 -0.00021 -0.00016 0.00006 0.00010 0.00006 0.00011 0.00020 0.00021 0.00015 0.00016 -0.00008 -0.00006 -0.00012 -0.00011 -0.00005 -0.00006 -0.00006 -0.00008 2.78116 2.77801 2.36699 2.39303 2.81996 2.72038 2.67521 2.53429 2.62572 2.85067 2.08781 2.08772 2.70656 2.62583 2.83771 2.71370 2.07163 2.87850 2.75562 2.70628 2.91633 2.08026 2.09844 2.70645 2.08420 2.09476 2.63944 2.07239 2.63798 2.06754 2.70782 2.06997 2.06957 2.88631 2.09196 2.09671 2.67963 2.67758 2.67216 2.07377 2.67097 2.06966 2.67461 2.07221 2.67381 2.07066 2.07096 2.02158 1.96940 2.05782 2.25516 2.01861 1.79891 1.90725 1.92037 1.97450 1.98381 1.87739 1.91491 2.29016 2.07809 2.19859 2.17330 1.91130 2.20967 2.24322 1.83020 2.05942 2.13148 2.09228 2.06523 2.14560 2.07210 2.06893 2.14073 2.07352 1.97193 1.94338 1.86733 1.93675 1.89999 1.83760 2.14273 2.05846 2.08200 1.99360 1.80791 1.92294 1.90245 1.92363 1.90880 2.10422 2.07782 2.10114 2.10155 2.04938 2.13225 2.10378 2.09472 2.08469 2.10129 2.09640 2.08549 1.99185 1.81702 1.92732 1.90880 1.92313 1.89063 2.09398 2.11165 2.07657 2.10537 2.08620 2.09159 2.10317 2.07392 2.10603 2.09583 2.09189 2.09546 2.09916 2.08897 2.09506 2.08612 2.09906 2.09801 1.38913 -2.82709 -0.78700 -1.60935 2.59418 0.56830 0.00645 -2.09771 2.12785 3.10921 1.00506 -1.05257 -3.12796 -0.00060 0.05792 -3.09791 0.06421 -3.10071 -3.12358 -0.00531 -0.00094 3.13929 -0.00170 3.14084 -0.01009 3.13931 2.04742 -1.08637 -2.08796 1.06144 -3.13245 0.01034 0.00242 -3.13797 3.13205 -0.00834 -0.00114 -3.14152 -0.01944 3.13676 3.12097 -0.00601 -0.00124 3.14097 3.13917 -0.00180 -0.44000 -2.63333 1.65067 2.72605 0.53273 -1.46646 0.00281 -3.13974 -3.13938 0.00126 3.14014 -0.00164 -0.00083 3.14058 -1.49604 2.77476 0.67972 0.70085 -1.31154 2.87661 2.71534 0.70295 -1.39208 3.13989 -0.00035 -0.00079 -3.14103 -0.00008 3.14138 -3.14148 -0.00002 -0.00012 -3.14082 3.14005 -0.00064 0.00057 3.14127 -3.14089 -0.00019 2.71783 -0.47212 -1.53841 1.55482 0.53796 -2.65199 3.09041 -0.05814 -0.00379 3.13085 -3.10462 0.04868 -0.01091 -3.14080 0.01344 -3.12925 -3.12118 0.01931 0.01604 -3.12490 -3.13747 0.00477 -0.00833 3.13387 3.13437 -0.00662 -0.00630 3.13468 3.13464 -0.00756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000016 0.004985 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.565403e-07 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 1 2 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 15 20 9 11 6 9 11 8 14 7 27 28 8 10 9 12 29 13 14 16 15 30 31 17 32 33 18 34 19 35 19 36 37 21 38 39 22 23 24 40 25 41 26 42 26 43 44 1.4718 1.47 1.2526 1.2664 1.4922 1.4396 1.4156 1.3411 1.3895 1.5085 1.1048 1.1048 1.4322 1.3896 1.5016 1.436 1.0963 1.5233 1.4582 1.4321 1.5432 1.1008 1.1105 1.4322 1.1029 1.1085 1.3967 1.0967 1.396 1.0941 1.4329 1.0954 1.0952 1.5274 1.107 1.1095 1.418 1.4169 1.414 1.0974 1.4134 1.0952 1.4154 1.0966 1.4149 1.0958 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 6 9 8 4 4 4 7 7 27 6 6 8 5 5 7 2 2 4 7 7 12 3 3 4 10 10 14 11 11 11 15 15 30 5 5 12 1 1 1 13 13 32 12 12 18 14 14 19 16 16 19 17 17 18 1 1 1 21 21 38 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 9 11 11 14 7 27 28 27 28 28 8 10 10 7 9 9 4 8 8 12 29 29 4 13 13 14 16 16 15 30 31 30 31 31 12 17 17 13 32 33 32 33 33 18 34 34 19 35 35 19 36 36 18 37 37 21 38 39 38 39 39 22 23 23 24 40 40 25 41 41 26 42 42 26 43 43 25 44 44 115.8377 112.8383 117.9066 129.2076 115.6549 103.0703 109.284 110.0256 113.1354 113.6571 107.5659 109.7154 131.2199 119.0633 125.9747 124.5154 109.5099 126.6034 128.5283 104.8626 117.996 122.1259 119.8781 118.3285 122.9359 118.7211 118.5423 122.6533 118.8044 112.9864 111.3512 106.9769 110.9773 108.8454 105.2985 122.7686 117.9407 119.2906 114.2303 103.5856 110.1809 108.995 110.2108 109.3694 120.562 119.0516 120.3864 120.409 117.4206 122.1703 120.5386 120.0183 119.4431 120.3954 120.1154 119.4892 114.1146 104.12 110.4354 109.3666 110.1776 108.3249 119.9702 120.9949 118.9785 120.6301 119.5312 119.8375 120.5022 118.8273 120.6671 120.0816 119.8564 120.062 120.2733 119.6877 120.039 119.5261 120.2673 120.2066 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D111 D112 D113 D114 20 20 20 15 15 15 9 9 9 11 11 11 6 6 11 11 6 6 9 9 14 14 8 8 4 4 27 27 28 28 6 6 10 10 6 6 8 8 5 5 7 7 7 7 29 29 3 3 3 4 4 4 10 10 16 16 10 10 14 14 11 11 11 30 30 30 31 31 31 5 5 12 12 12 12 34 34 14 14 35 35 16 16 36 36 1 1 38 38 39 39 20 20 23 23 20 20 22 22 21 21 40 40 21 21 41 41 22 22 42 42 23 23 43 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 15 15 15 20 20 20 6 6 6 6 6 6 9 9 9 9 11 11 11 11 8 8 14 14 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 13 32 33 21 38 39 7 27 28 7 27 28 2 8 2 8 3 13 3 13 7 9 12 17 8 10 8 10 8 10 5 9 5 9 12 29 12 29 2 4 2 4 14 16 14 16 15 30 31 15 30 31 5 17 5 17 18 34 18 34 1 32 33 1 32 33 1 32 33 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 22 23 22 23 22 23 24 40 24 40 25 41 25 41 26 42 26 42 26 43 26 43 25 44 25 44 24 44 24 79.5549 -162.0231 -45.1289 -92.2222 148.6184 32.5335 0.4104 -120.1575 121.9482 178.1368 57.5688 -60.3254 -179.272 -0.0814 3.3212 -177.4882 3.7111 -177.634 -178.9934 -0.3385 -0.0636 179.8775 -0.0916 179.9628 -0.5958 179.8513 117.3009 -62.252 -119.6414 60.8057 -179.4689 0.5826 0.1463 -179.8022 179.453 -0.479 -0.0655 -179.9974 -1.0905 179.7401 178.8589 -0.3105 -0.0745 179.9613 179.8591 -0.1051 -25.2649 -150.9518 94.4949 156.1459 30.459 -84.0943 0.1617 -179.8935 -179.8727 0.0721 179.9179 -0.0937 -0.0462 179.9422 -85.7023 158.9984 38.9656 40.1854 -75.1139 164.8533 155.6176 40.3183 -79.7145 179.9004 -0.0196 -0.0471 -179.9671 -0.0055 179.9876 -179.9938 -0.0008 -0.0049 -179.9537 179.9112 -0.0376 0.0321 179.9812 -179.961 -0.0119 155.7544 -27.0029 -88.1002 89.1426 30.8615 -151.8957 177.0764 -3.3216 -0.2219 179.3801 -177.883 2.7848 -0.6134 -179.9455 0.7665 -179.2989 -178.8343 1.1003 0.908 -179.0555 -179.7722 0.2643 -0.4728 179.5612 179.5927 -0.3732 -0.3583 179.6077 179.6051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2362999999998 AuxInfo=1/0/N:26,24,25,18,19,22,23,16,17,13,15,10,6,20,21,12,7,14,11,8,9,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:44OO1O1NN2CC3C3C3C3C3C3CC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s2s4s8;s7;s3s4;s10;s11;s5s12;s1s13;s12;s14;s16;s17s18;s1;s20;s21;s21;s22;s23;s24s25;s6;s6;s10;s13;s13;s15;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.668201 0.000000 3.609515 4.201453 0.000000 4.373813 2.332267 2.264404 0.000000 7.245046 3.074248 5.861043 3.619263 0.000000 5.500426 3.594918 2.719394 1.507552 3.681063 0.000000 6.518878 3.589166 4.159335 2.363132 2.454873 1.500492 0.000000 6.242419 2.470948 4.560121 2.342974 1.316771 2.411764 1.450328 0.000000 4.917689 1.202118 3.634291 1.438876 2.518657 2.449625 2.412418 1.509796 0.000000 7.795877 4.825484 5.323894 3.712311 2.874454 2.608000 1.363929 2.428872 3.697285 0.000000 3.278577 3.011252 1.215422 1.432151 4.992128 2.524922 3.718248 3.750698 2.589791 5.025006 0.000000 8.700299 5.191938 6.554715 4.680989 2.475941 3.859903 2.400028 2.747081 4.241851 1.436128 6.082551 0.000000 2.457841 2.820654 2.419827 2.500252 5.534121 3.884927 4.844855 4.473153 3.024175 6.202333 1.500418 7.079955 0.000000 8.425367 4.449059 6.743544 4.609362 1.397699 4.240435 2.769043 2.306740 3.754066 2.468031 6.033251 1.427796 6.763333 0.000000 1.437664 4.257339 2.853745 3.801859 6.970576 5.005514 6.128281 5.889209 4.480618 7.454629 2.514122 8.419290 1.530447 8.174543 0.000000 10.058729 6.603341 7.821131 6.059825 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0.000000 2.564274 3.853741 4.640806 4.151101 5.904436 5.199621 5.728692 5.189082 4.133603 6.909733 3.868044 7.518010 3.353961 7.034107 3.460125 8.830504 8.009733 9.587105 9.217991 2.754379 2.168778 3.430340 1.095218 3.920188 2.185515 3.448774 5.004632 6.067979 7.555333 2.658008 4.322203 3.981807 4.327037 9.362896 7.917408 10.612347 10.022584 3.177349 3.748167 4.335242 0.000000 5.916892 6.205067 4.991879 4.727869 6.045023 4.169103 4.543606 5.206443 5.338688 4.881247 5.084384 5.784471 6.092085 6.284906 6.459784 6.592112 7.430583 7.663253 8.040333 4.727972 3.450977 2.178497 3.921544 1.096571 3.440843 2.181894 3.180041 4.943522 4.841176 6.046176 7.055661 7.509768 6.526240 6.579178 7.981469 8.402868 8.998717 5.132779 4.788056 2.506014 5.016694 0.000000 4.956423 3.974527 5.825759 4.502338 4.658754 5.120933 5.008631 4.370008 4.012916 5.844662 4.979554 6.085025 5.002183 5.515917 5.632978 7.224427 6.265419 7.779030 7.349430 4.737025 3.446421 3.917151 2.175464 3.439994 1.095753 2.180567 4.928054 6.199342 6.579450 4.186399 5.865208 6.265210 6.401334 7.843856 6.187774 8.742520 8.064716 5.161089 5.556887 5.014427 2.514780 4.349295 0.000000 6.236288 5.267424 5.979752 4.790216 4.757329 4.636414 4.368941 4.391190 4.682243 4.719466 5.510703 5.055810 6.172144 5.050583 6.837326 5.914303 5.903262 6.630208 6.625721 5.468434 3.941889 3.445712 3.446078 2.183546 2.182493 1.095906 4.110681 5.688567 5.150936 5.692100 7.079484 7.725450 7.284119 6.275198 6.234476 7.446626 7.439359 5.901498 5.950519 4.350915 4.356055 2.517056 2.514817 0.000000 0.4519969 0.1199780 0.1131945 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= 282 283 283 283 283 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 15836 LenP2D= 49814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.85D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 281 282 282 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1144.31514711121 -1144.16807075016 0.147076361046 -1144.60152954827 -0.433458798115 -1144.67259799127 -0.071068442998 -1144.72067129247 -0.048073301194 -1144.72626724389 -0.005595951425 -1144.72692622003 -0.000658976142 -1144.72703303272 -0.000106812690 -1144.72704349728 -0.000010464555 -1144.72685932071 0.000184176567 -1144.72686972029 -0.000010399578 -1144.72686488069 0.000004839599 -1144.72687062786 -0.000005747169 -1144.72687084230 -0.000000214444 -1144.72687085014 -0.000000007838 -1144.72687085035 -0.000000000214 -1144.72687085062 -0.000000000266 -1144.72687085059 0.000000000033 -1144.72687085 18 1.140244518946e+03 -7.231768209504e+03 2.665067964472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. 1.37380935e+00 -1.39556398e+00 1.12394049e+00 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014969616 0.003489642 -0.009982197 -0.011822598 0.038168342 -0.067623491 -0.027418154 -0.003496112 0.065005171 0.006758928 -0.012238868 0.008514461 0.012303172 -0.004771449 -0.015463842 -0.008927810 0.006684385 0.004080690 -0.014115095 0.018044873 -0.014134270 -0.010446674 0.000439139 0.021701095 0.013952933 -0.033925957 0.059346500 0.011686148 -0.010679495 0.001957536 0.038617255 -0.004267058 -0.055148909 0.000311839 -0.005019043 0.012219859 -0.001172157 0.006437296 -0.018168095 -0.004594631 0.010210181 -0.016499705 -0.001669554 0.015258063 -0.003898252 -0.009358857 0.004007880 0.010930546 -0.013100671 0.012726242 -0.003952987 0.012329139 -0.007683044 -0.008043353 0.013621467 -0.011707365 -0.000146071 -0.012930478 -0.002429598 -0.003471060 -0.005205106 0.000822468 0.008909050 -0.001671278 -0.001699940 0.004050599 -0.004225828 0.004756165 -0.006947090 0.003219599 -0.007832418 0.006127662 0.002074387 -0.000098223 -0.010700467 0.007434071 -0.007247164 -0.004069483 0.003077576 0.005005274 -0.002329447 -0.002186616 -0.002107495 -0.003161608 0.000184177 -0.001925646 0.004750939 0.000182886 0.005454713 0.012713487 -0.000052991 -0.001780626 0.003026280 0.006337287 0.001730861 0.005267165 0.001659808 0.002232696 0.001789785 0.000476634 -0.001968557 0.004255515 -0.001276892 0.001145425 -0.000062918 0.002054605 -0.002380043 0.001633279 0.001893331 -0.000572951 -0.002776678 0.001963136 -0.004973564 0.004910933 0.000151561 -0.003023714 0.002709741 -0.001906042 0.000868366 0.005284194 -0.000731747 0.001661961 -0.000710867 0.002456253 -0.004282336 0.003396405 0.001327483 0.000339746 -0.003579120 0.003709123 -0.003373050 -0.001710984 0.067623491 0.014307714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1144.74425902266 -1144.74429080530 -0.000031782645 -1144.74429048620 0.000000319105 -1144.74445046783 -0.000159981633 -1144.74444928648 0.000001181350 -1144.74444996852 -0.000000682035 -1144.74445839113 -0.000008422614 -1144.74445863993 -0.000000248803 -1144.74445864136 -0.000000001426 -1144.74445864197 -0.000000000613 -1144.74445864199 -0.000000000015 -1144.74445864208 -0.000000000090 -1144.74445864 12 1.139176227413e+03 -7.145907260844e+03 2.622753053605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. (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 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 -18.762643 -18.758032 -18.757481 -14.063309 -14.022017 -10.025476 -10.021799 -9.963723 -9.962681 -9.962259 -9.948306 -9.947723 -9.945237 -9.941995 -9.941771 -9.931975 -9.931080 -9.929409 -9.924036 -9.912695 -9.908923 -9.906557 -9.906432 -9.906284 -9.904885 -9.900141 -0.982102 -0.963232 -0.924894 -0.896220 -0.876483 -0.793510 -0.776161 -0.768041 -0.726699 -0.708027 -0.698204 -0.689035 -0.673258 -0.661671 -0.651131 -0.618032 -0.583104 -0.577509 -0.563297 -0.553502 -0.541751 -0.519468 -0.506672 -0.491789 -0.476754 -0.463440 -0.459864 -0.455598 -0.445241 -0.432189 -0.424569 -0.415306 -0.412167 -0.410185 -0.404136 -0.399711 -0.394284 -0.387377 -0.382915 -0.379511 -0.376039 -0.371424 -0.369011 -0.366232 -0.364211 -0.346324 -0.336912 -0.334263 -0.330836 -0.323958 -0.315341 -0.311682 -0.305426 -0.299082 -0.293707 -0.255238 -0.248906 -0.245783 -0.237533 -0.228463 -0.226031 -0.224722 -0.218675 -0.216301 -0.203336 -0.119249 -0.083550 -0.056439 -0.042001 -0.039121 -0.035134 -0.014482 0.045833 0.055081 0.059142 0.077184 0.088806 0.091692 0.093991 0.099321 0.103650 0.106049 0.111675 0.117115 0.121094 0.124008 0.129447 0.137974 0.139195 0.142633 0.143989 0.150815 0.159160 0.162147 0.166789 0.169869 0.173457 0.179223 0.183445 0.190474 0.192500 0.198082 0.201085 0.205349 0.213676 0.218464 0.222453 0.227959 0.234355 0.242340 0.244639 0.251919 0.253686 0.258110 0.265669 0.273353 0.275792 0.282733 0.286161 0.295645 0.297947 0.304943 0.309849 0.312403 0.313137 0.318101 0.324247 0.329523 0.334519 0.338702 0.342259 0.344711 0.349005 0.352571 0.356434 0.361451 0.367081 0.368654 0.373053 0.378349 0.382010 0.384626 0.391577 0.392342 0.397533 0.408051 0.415440 0.418566 0.421912 0.426889 0.429484 0.434843 0.443533 0.449750 0.458545 0.465002 0.473070 0.479398 0.490898 0.493922 0.499529 0.510711 0.513691 0.521659 0.534569 0.537986 0.540936 0.542406 0.556096 0.569438 0.583952 0.592304 0.603088 0.614857 0.618286 0.619525 0.627526 0.634105 0.654898 0.663966 0.668321 0.688953 0.693377 0.695345 0.710575 0.718489 0.734573 0.743430 0.775406 0.779266 0.789839 0.792932 0.814374 0.828610 0.846041 0.852151 0.880475 0.892959 0.899869 0.909262 0.918483 0.932063 0.939152 0.945198 0.955439 0.961595 0.969452 0.982520 0.986718 0.996715 1.006336 1.016206 1.020033 1.032696 1.058884 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13238 0.85941 0.94498 0.89925 1.22205 0.99884 1.19017 0.39834 0.20878 0.40674 1.13254 0.85912 0.97829 0.86197 1.19651 1.07809 1.09722 0.39558 0.31830 0.28100 1.13251 0.85916 0.97067 0.87952 1.17984 1.14824 1.04877 0.39927 0.40233 0.24204 1.15929 0.83089 0.82935 0.72526 1.02995 1.04537 0.98625 0.21897 0.27203 0.13185 1.15980 0.83020 0.89209 0.77892 0.88522 0.91473 1.10781 0.00508 0.12872 0.22967 1.17424 0.81414 0.72924 0.69784 0.90754 0.86657 0.88979 0.14241 0.15626 0.12700 1.17433 0.81386 0.75593 0.38123 0.86380 0.85417 0.89104 -0.03958 -0.00541 -0.11534 1.17432 0.81375 0.75960 0.48796 0.85853 0.85303 0.88661 0.13175 0.15055 0.23051 1.17455 0.81380 0.79158 0.23478 0.83498 0.83068 0.81651 0.12650 0.12039 0.07651 1.17435 0.81394 0.74943 0.58900 0.85802 0.84520 0.91725 0.11248 0.17877 0.21710 1.17461 0.81398 0.79677 0.27081 0.79392 0.79703 0.86596 0.07240 0.10479 0.03563 1.17436 0.81388 0.75954 0.39494 0.86787 0.84626 0.89097 -0.00906 0.00765 -0.19149 1.17422 0.81412 0.72562 0.65865 0.87995 0.89517 0.92702 0.06135 0.17719 0.18280 1.17438 0.81383 0.76513 0.40953 0.85499 0.82062 0.90271 0.07159 0.16696 0.08305 1.17442 0.81417 0.74287 0.62942 0.81539 0.83136 0.93335 0.07673 0.12267 0.17431 1.17437 0.81404 0.75221 0.55909 0.85774 0.83936 0.91977 0.12742 0.17429 0.18692 1.17440 0.81400 0.75764 0.54774 0.84838 0.84104 0.91786 0.09080 0.12370 0.19116 1.17442 0.81411 0.75665 0.54186 0.86736 0.84327 0.88904 0.15980 0.19172 0.00183 1.17442 0.81413 0.75670 0.54634 0.87056 0.83350 0.89835 0.15522 0.10857 0.06633 1.17438 0.81410 0.74034 0.67255 0.93830 0.75771 0.90472 0.18771 0.06296 0.18938 1.17442 0.81397 0.75988 0.39394 0.80885 0.86798 0.90162 0.09185 -0.04732 -0.17463 1.17439 0.81406 0.74960 0.56192 0.81710 0.87580 0.91967 0.20089 0.08939 0.20147 1.17439 0.81404 0.75192 0.56096 0.81451 0.89414 0.90376 0.16387 0.15808 0.13179 1.17442 0.81416 0.75437 0.52397 0.81449 0.88386 0.90518 0.16583 0.14628 0.05411 1.17442 0.81413 0.75578 0.52833 0.81429 0.86812 0.91944 0.16897 0.02283 0.14858 1.17442 0.81417 0.75450 0.53757 0.82351 0.88520 0.89384 0.21108 0.14375 0.01355 0.50454 0.21090 0.50640 0.22199 0.51374 0.22637 0.50177 0.19640 0.50244 0.25655 0.51604 0.26442 0.51045 0.27422 0.51489 0.24535 0.51107 0.21428 0.51504 0.24996 0.51460 0.24706 0.51264 0.24876 0.51149 0.27378 0.51537 0.25062 0.51204 0.22287 0.51629 0.25778 0.51508 0.25061 0.51567 0.25556 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 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 C H H H H H H H H H H H H H H H H H H -0.260943 -0.198616 -0.262347 -0.229219 0.067764 -0.505044 0.425983 -0.346604 0.179734 -0.455533 0.274106 0.445076 -0.496087 -0.062807 -0.314695 -0.405212 -0.306708 -0.240074 -0.224124 -0.442137 0.409438 -0.404302 -0.367451 -0.236652 -0.214894 -0.251616 0.284554 0.271612 0.259893 0.301839 0.241002 0.219544 0.215332 0.239767 0.274648 0.234995 0.238341 0.238596 0.214731 0.234009 0.265086 0.225933 0.234315 0.228767 0.00000 1.40707116e+00 -1.54339547e+00 1.23440893e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5764 -3.9229 3.1376 6.1664 -143.8537 -142.3175 -150.5652 -10.7687 -1.0483 0.1401 1.7251 3.2613 -4.9864 -10.7687 -1.0483 0.1401 223.5820 3.7986 -1.2137 66.6814 -81.8762 6.9946 61.2630 -40.7014 23.1664 10.2726 -8564.0206 -2972.3495 -1338.2150 1154.7621 4.3707 1260.4299 -193.6168 367.9268 -212.9600 -1867.0520 -1602.5511 -779.1209 -16.3867 117.8487 466.2660 0 -1144.7444586 5.385E-9 2.126E-5 1.2825899,2.4246834,-3.7072732,-8.0063009,-0.7793489,0.1041312 C01 [X(C21H18N2O3)] 1.4070712 -1.5433955 1.2344089 @ -0.000007106 0.000052913 0.000015142 0.000042829 -0.000058636 0.000066911 -0.000002965 0.000005877 -0.000060721 -0.000018232 -0.000032769 -0.000046350 0.000009109 -0.000014554 0.000024170 0.000054144 0.000012989 0.000044111 0.000009409 -0.000018184 0.000003863 -0.000011835 0.000015648 -0.000046370 -0.000025348 0.000066771 -0.000046084 -0.000016429 0.000012882 0.000001751 -0.000017257 -0.000005837 0.000051051 0.000004136 -0.000003777 -0.000002639 0.000016311 0.000016235 0.000038113 -0.000013972 0.000010666 0.000007614 -0.000024574 -0.000036989 -0.000023262 0.000010153 0.000000557 -0.000017068 0.000015917 -0.000011533 0.000004863 -0.000001559 -0.000004631 0.000010679 -0.000007257 0.000012335 -0.000009532 0.000061211 -0.000030968 -0.000013012 -0.000003049 -0.000010406 0.000045624 0.000003284 -0.000000844 -0.000000205 0.000002901 -0.000018794 -0.000025791 0.000009893 -0.000002672 -0.000013047 -0.000017300 0.000026019 -0.000006809 -0.000002119 -0.000010616 0.000009531 -0.000003406 -0.000005416 -0.000012417 -0.000009040 -0.000003449 -0.000004097 -0.000003026 0.000003093 -0.000000498 -0.000003650 0.000015757 0.000008445 0.000000814 -0.000014169 -0.000023766 -0.000019679 -0.000006250 0.000010882 -0.000016461 -0.000008798 0.000008161 0.000000089 0.000001067 -0.000000299 0.000002018 0.000000793 -0.000001858 -0.000000870 0.000002551 0.000001158 -0.000000899 0.000003580 -0.000002288 0.000002153 0.000017585 -0.000015518 -0.000015281 0.000025950 0.000012596 -0.000000691 0.000001123 -0.000000299 -0.000004984 -0.000008103 0.000000782 -0.000002743 -0.000002333 -0.000003599 0.000005579 0.000003823 0.000008998 -0.000000219 0.000001517 0.000001083 328.2362999999998 AuxInfo=1/0/N:26,24,25,18,19,22,23,16,17,13,15,10,6,20,21,12,7,14,11,8,9,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:44OO1O1NN2CC3C3C3C3C3C3CC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s2s4s8;s7;s3s4;s10;s11;s5s12;s1s13;s12;s14;s16;s17s18;s1;s20;s21;s21;s22;s23;s24s25;s6;s6;s10;s13;s13;s15;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000285004 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:26,24,25,18,19,22,23,16,17,13,15,10,6,20,21,12,7,14,11,8,9,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:44OO1O1NN2CC3C3C3C3C3C3CC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s2s4s8;s7;s3s4;s10;s11;s5s12;s1s13;s12;s14;s16;s17s18;s1;s20;s21;s21;s22;s23;s24s25;s6;s6;s10;s13;s13;s15;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6885.inp" -scrdir="/scratch/" chk=000285004-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285004 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 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 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000269 0.000065 0.095847 0.026078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.213950e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2239.2335415286 296 696 296 91 91 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 44 44 44 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 0 328.2362999999998 AuxInfo=1/0/N:26,24,25,18,19,22,23,16,17,13,15,10,6,20,21,12,7,14,11,8,9,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:44OO1O1NN2CC3C3C3C3C3C3CC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s2s4s8;s7;s3s4;s10;s11;s5s12;s1s13;s12;s14;s16;s17s18;s1;s20;s21;s21;s22;s23;s24s25;s6;s6;s10;s13;s13;s15;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.833094 0.000000 3.615534 4.327453 0.000000 4.396630 2.406624 2.304146 0.000000 7.337100 3.044435 5.910336 3.626740 0.000000 5.479574 3.649234 2.723745 1.492227 3.704594 0.000000 6.539720 3.612028 4.178094 2.349581 2.471120 1.508526 0.000000 6.305112 2.483401 4.586923 2.331570 1.341103 2.405125 1.432224 0.000000 4.997282 1.252619 3.679407 1.439567 2.517076 2.442669 2.396391 1.501635 0.000000 7.838005 4.859683 5.360122 3.724310 2.897922 2.639900 1.389555 2.432213 3.704376 0.000000 3.317358 3.083283 1.266384 1.415618 4.985222 2.491602 3.691684 3.726525 2.579292 5.024097 0.000000 8.765797 5.203690 6.594632 4.691715 2.500080 3.888714 2.422056 2.759422 4.248473 1.436019 6.080135 0.000000 2.532201 2.925981 2.453906 2.529175 5.574698 3.891459 4.864392 4.503955 3.065550 6.247566 1.523255 7.127700 0.000000 8.500366 4.415607 6.783114 4.608569 1.389471 4.263480 2.785570 2.311434 3.742057 2.487912 6.018896 1.458234 6.795916 0.000000 1.471789 4.364613 2.887559 3.828882 7.017621 5.008793 6.149029 5.922513 4.524209 7.501181 2.556923 8.470651 1.543232 8.213915 0.000000 10.128079 6.615251 7.867711 6.078083 3.779406 5.143995 3.755437 4.188839 5.680382 2.516402 7.445433 1.432100 8.542052 2.487923 9.863569 0.000000 9.671496 5.377756 8.171032 5.949338 2.417974 5.692102 4.217729 3.618983 4.932941 3.794373 7.343879 2.494212 7.992382 1.432179 9.425486 2.848935 0.000000 11.087357 7.254184 9.051317 7.108725 4.234517 6.341500 4.877809 4.993940 6.487932 3.784993 8.511268 2.456822 9.479597 2.845902 10.850528 1.396745 2.454820 0.000000 10.881016 6.720811 9.186228 7.054538 3.700680 6.573619 5.065162 4.765545 6.173629 4.288383 8.467537 2.853013 9.236086 2.454351 10.653575 2.457240 1.395976 1.432909 0.000000 1.470038 5.304813 3.358285 4.338295 7.330015 5.076446 6.197587 6.228694 5.151004 7.371648 3.385013 8.394859 3.255051 8.333193 2.492600 9.674313 9.565177 10.713349 10.664554 0.000000 2.515681 4.653050 3.442823 3.694147 6.214757 4.272864 5.162855 5.192500 4.345176 6.246106 3.232372 7.177751 3.461575 7.123063 3.365186 8.414046 8.318657 9.409238 9.367072 1.527391 0.000000 3.789440 5.313074 3.575135 3.875306 6.240566 3.930560 4.806570 5.185359 4.690812 5.667978 3.671233 6.696577 4.387335 6.909958 4.440995 7.801391 8.153045 8.885216 9.043183 2.550997 1.418010 0.000000 2.921923 3.959301 4.244923 3.747510 5.553833 4.540991 5.081368 4.755079 3.904472 6.177953 3.614021 6.862892 3.552487 6.549814 3.771271 8.126259 7.600823 8.957239 8.722726 2.563096 1.416903 2.442375 0.000000 4.952237 5.381566 4.457767 4.109134 5.635820 3.890892 4.350375 4.762153 4.651508 4.965880 4.375702 5.837892 5.209742 6.103543 5.562163 6.823851 7.260530 7.843374 8.038680 3.855569 2.460380 1.414043 2.825016 0.000000 4.320151 4.031488 4.999244 3.971259 4.846474 4.491114 4.635525 4.270730 3.837331 5.526246 4.313232 6.013374 4.515454 5.676646 5.034712 7.180240 6.619710 7.912446 7.663195 3.862092 2.457331 2.821448 1.413445 2.445214 0.000000 5.169447 4.790001 5.098470 4.153007 4.895869 4.180871 4.251724 4.278645 4.238799 4.879741 4.660010 5.446557 5.265377 5.423377 5.812669 6.467032 6.425852 7.296586 7.278780 4.372597 2.845984 2.451341 2.452797 1.415360 1.414912 0.000000 5.270967 4.318268 2.692798 2.129855 4.402251 1.104815 2.192244 3.160842 3.173960 3.050492 2.757147 4.354436 4.186414 4.863877 5.040132 5.499861 6.275955 6.745084 7.078353 4.587468 3.695548 3.061335 4.182104 3.007148 4.130028 3.588557 0.000000 5.966629 4.332684 2.691096 2.139245 4.426621 1.104782 2.198562 3.181286 3.193185 3.050755 2.788064 4.364078 4.235213 4.884023 5.289668 5.505588 6.298854 6.756348 7.097148 5.602919 5.028733 4.660014 5.460786 4.773916 5.543393 5.222758 1.782667 0.000000 8.295733 5.786030 5.555824 4.311117 3.994154 2.973748 2.180093 3.445767 4.576443 1.096264 5.464426 2.198271 6.821107 3.486588 7.964648 2.766623 4.686527 4.155662 4.947149 7.685870 6.605447 5.831294 6.737394 5.138429 6.134743 5.307337 3.150753 3.138814 0.000000 2.684860 2.252095 3.303275 2.679645 5.091609 4.135504 4.825838 4.192413 2.717155 6.202075 2.180162 6.905019 1.100816 6.387843 2.193104 8.331784 7.478613 9.153460 8.775766 3.475693 3.387983 4.444574 3.034730 5.077706 3.888997 4.844957 4.446601 4.698943 6.905358 0.000000 3.428558 3.059643 2.977588 2.964369 5.768727 4.315170 5.207734 4.770253 3.340649 6.577031 2.131021 7.402184 1.110469 7.010556 2.172974 8.813924 8.160687 9.711762 9.421028 4.290221 4.569492 5.442453 4.603645 6.217146 5.483217 6.235477 4.821034 4.465347 7.177945 1.757840 0.000000 2.035974 4.784206 3.873471 4.670642 7.646756 5.947145 7.012205 6.642008 5.175759 8.387847 3.466968 9.284264 2.169327 8.911231 1.102917 10.698062 10.054861 11.624735 11.332983 3.349984 4.303394 5.474381 4.523631 6.576428 5.800408 6.717696 6.074108 6.192606 8.909334 2.620366 2.373283 0.000000 2.126161 5.094871 2.497624 4.077172 7.537882 5.027524 6.336845 6.341567 5.041466 7.635242 2.671288 8.734922 2.189127 8.646490 1.108486 10.087462 9.933163 11.167359 11.098277 2.667409 3.706221 4.526099 4.439118 5.753022 5.676697 6.245855 4.983944 5.115939 7.960991 3.096189 2.648935 1.804471 0.000000 10.508727 7.336730 8.024603 6.472650 4.676620 5.341061 4.126709 4.858374 6.298565 2.750868 7.770182 2.186066 8.990660 3.480818 10.242903 1.096666 3.945599 2.168684 3.454440 9.938548 8.705031 7.941424 8.577895 6.968152 7.673994 6.810346 5.575400 5.573179 2.546695 8.886802 9.290864 11.133906 10.359658 0.000000 9.682716 5.213897 8.510033 6.222716 2.599746 6.216847 4.823982 3.932349 5.027054 4.651585 7.561973 3.471388 8.010466 2.165962 9.448884 3.942658 1.094094 3.461728 2.184538 9.715995 8.508905 8.513553 7.646392 7.682626 6.694037 6.714672 6.844545 6.871457 5.621261 7.387217 8.130774 9.980996 10.056530 5.039307 0.000000 12.119237 8.348835 10.011953 8.137890 5.329481 7.289825 5.862551 6.069551 7.567573 4.676143 9.530097 3.450203 10.539809 3.941170 11.896410 2.163694 3.439028 1.095381 2.190016 11.691884 10.369789 9.769172 9.949907 8.678571 8.870101 8.174276 7.640100 7.648892 4.866386 10.232654 10.775284 12.688949 12.182657 2.499465 4.361954 0.000000 11.786531 7.525709 10.224442 8.054343 4.580144 7.641102 6.134140 5.738363 7.091464 5.383535 9.461075 3.948045 10.153425 3.448813 11.579810 3.441111 2.163863 2.190344 1.095170 11.612992 10.302251 10.019497 9.577499 8.985861 8.477664 8.146087 8.150776 8.171241 6.024976 9.634996 10.312601 12.217257 12.071009 4.348937 2.528095 2.510462 0.000000 2.044630 6.256345 4.410059 5.413959 8.256139 6.100823 7.181333 7.207315 6.163876 8.304297 4.491877 9.301914 4.267398 9.238058 3.317709 10.545644 10.430885 11.564989 11.513088 1.107022 2.163293 3.047872 3.068244 4.307404 4.324815 4.829652 5.524594 6.646745 8.589088 4.401063 5.274742 3.976941 3.469191 10.794211 10.561993 12.524642 12.440128 0.000000 2.128616 5.699627 2.794160 4.314855 7.606390 4.863469 6.157095 6.398526 5.377025 7.292647 3.225551 8.446445 3.395504 8.540787 2.599576 9.695320 9.851088 10.826857 10.897977 1.109520 2.175557 2.693250 3.429226 4.090038 4.605407 4.874397 4.330322 5.197438 7.478035 3.919014 4.328001 3.544857 2.299628 9.859132 10.094762 11.780155 11.894006 1.796907 0.000000 4.121210 6.089217 3.499050 4.349355 7.008137 4.218191 5.281670 5.866850 5.387004 6.073922 3.961436 7.235965 4.798709 7.611014 4.667969 8.282672 8.911404 9.455844 9.739674 2.747503 2.179231 1.097396 3.437006 2.178974 3.918765 3.444327 3.254230 4.729287 6.061186 5.078206 5.800143 5.726677 4.490911 8.295079 9.347596 10.298193 10.751240 3.157989 2.474119 0.000000 2.564274 3.853741 4.640807 4.151100 5.904437 5.199621 5.728692 5.189082 4.133603 6.909733 3.868044 7.518010 3.353961 7.034108 3.460125 8.830504 8.009733 9.587105 9.217991 2.754379 2.168779 3.430340 1.095218 3.920189 2.185515 3.448774 5.004632 6.067979 7.555333 2.658008 4.322203 3.981807 4.327037 9.362897 7.917408 10.612346 10.022584 3.177349 3.748168 4.335242 0.000000 5.916892 6.205067 4.991880 4.727869 6.045024 4.169103 4.543607 5.206443 5.338688 4.881248 5.084384 5.784471 6.092085 6.284907 6.459785 6.592112 7.430583 7.663253 8.040332 4.727972 3.450977 2.178497 3.921544 1.096571 3.440843 2.181894 3.180041 4.943522 4.841177 6.046175 7.055661 7.509769 6.526240 6.579178 7.981469 8.402868 8.998717 5.132779 4.788056 2.506013 5.016694 0.000000 4.956423 3.974527 5.825759 4.502337 4.658754 5.120932 5.008631 4.370007 4.012916 5.844662 4.979554 6.085025 5.002183 5.515917 5.632978 7.224427 6.265418 7.779030 7.349430 4.737024 3.446421 3.917151 2.175464 3.439994 1.095754 2.180568 4.928054 6.199341 6.579450 4.186399 5.865208 6.265210 6.401334 7.843856 6.187773 8.742519 8.064715 5.161089 5.556887 5.014427 2.514780 4.349295 0.000000 6.236289 5.267424 5.979753 4.790215 4.757330 4.636414 4.368941 4.391189 4.682243 4.719466 5.510703 5.055810 6.172144 5.050583 6.837327 5.914302 5.903262 6.630208 6.625720 5.468434 3.941889 3.445712 3.446079 2.183546 2.182493 1.095907 4.110681 5.688567 5.150937 5.692100 7.079484 7.725451 7.284120 6.275197 6.234476 7.446626 7.439359 5.901498 5.950520 4.350914 4.356056 2.517056 2.514817 0.000000 C21H18N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:26,24,25,18,19,22,23,16,17,13,15,10,6,20,21,12,7,14,11,8,9,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:44OO1O1NN2CC3C3C3C3C3C3CC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s2s4s8;s7;s3s4;s10;s11;s5s12;s1s13;s12;s14;s16;s17s18;s1;s20;s21;s21;s22;s23;s24s25;s6;s6;s10;s13;s13;s15;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4519969 0.1199780 0.1131945 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= 18528 NPrTT= 95866 LenC2= 15836 LenP2D= 49814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.85D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 282 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1144.33596508957 -1144.07988117372 0.256083915851 -1144.62232364890 -0.542442475180 -1144.71133914765 -0.089015498748 -1144.73766773065 -0.026328582998 -1144.74358750865 -0.005919777998 -1144.74426272249 -0.000675213841 -1144.74436132489 -0.000098602406 -1144.74437287104 -0.000011546151 -1144.74449238222 -0.000119511180 -1144.74449865358 -0.000006271361 -1144.74449276804 0.000005885548 -1144.74450034209 -0.000007574055 -1144.74450060144 -0.000000259344 -1144.74450060756 -0.000000006122 -1144.74450060820 -0.000000000638 -1144.74450060816 0.000000000035 -1144.74450060819 -0.000000000033 -1144.74450061 18 1.139176168094e+03 -7.145906744772e+03 2.622752534541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652444 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= 750000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 8.35D+02 1.83D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.75D+02 1.26D+00. 132 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 8.90D-01 7.81D-02. 132 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 3.20D-04 1.30D-03. 106 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 6.68D-08 2.24D-05. 12 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 8.18D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 3.08D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 649 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.279 -52.058 164.669 24.396 28.184 216.439 654.178 -122.087 288.272 71.719 108.396 543.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8915S 2018-03-29T06:59:55.000+02:00 -18.76266 -18.75802 -18.75748 -14.06329 -14.02203 -10.02548 -10.02179 -9.96374 -9.96267 -9.96227 -9.94833 -9.94772 -9.94525 -9.94199 -9.94176 -9.93198 -9.93109 -9.92942 -9.92405 -9.91270 -9.90893 -9.90654 -9.90644 -9.90630 -9.90489 -9.90015 -0.98210 -0.96323 -0.92489 -0.89623 -0.87649 -0.79352 -0.77618 -0.76805 -0.72670 -0.70803 -0.69821 -0.68903 -0.67326 -0.66168 -0.65113 -0.61803 -0.58311 -0.57751 -0.56330 -0.55350 -0.54176 -0.51947 -0.50668 -0.49180 -0.47676 -0.46346 -0.45987 -0.45559 -0.44524 -0.43219 -0.42457 -0.41531 -0.41216 -0.41019 -0.40414 -0.39971 -0.39429 -0.38738 -0.38292 -0.37952 -0.37604 -0.37143 -0.36901 -0.36623 -0.36421 -0.34633 -0.33692 -0.33426 -0.33084 -0.32396 -0.31534 -0.31168 -0.30543 -0.29909 -0.29372 -0.25523 -0.24890 -0.24578 -0.23754 -0.22847 -0.22603 -0.22473 -0.21868 -0.21631 -0.20333 -0.11925 -0.08356 -0.05644 -0.04200 -0.03914 -0.03514 -0.01448 0.04583 0.05509 0.05913 0.07719 0.08880 0.09169 0.09399 0.09932 0.10363 0.10604 0.11166 0.11710 0.12109 0.12400 0.12943 0.13797 0.13920 0.14262 0.14400 0.15082 0.15916 0.16214 0.16677 0.16987 0.17346 0.17922 0.18345 0.19046 0.19249 0.19806 0.20107 0.20536 0.21365 0.21849 0.22245 0.22798 0.23433 0.24234 0.24465 0.25194 0.25368 0.25807 0.26565 0.27339 0.27578 0.28271 0.28618 0.29561 0.29798 0.30494 0.30986 0.31241 0.31313 0.31815 0.32424 0.32951 0.33452 0.33871 0.34225 0.34471 0.34902 0.35256 0.35649 0.36146 0.36709 0.36867 0.37311 0.37835 0.38200 0.38463 0.39157 0.39235 0.39753 0.40813 0.41548 0.41855 0.42189 0.42685 0.42956 0.43485 0.44355 0.44979 0.45853 0.46499 0.47309 0.47936 0.49090 0.49393 0.49954 0.51070 0.51367 0.52166 0.53453 0.53792 0.54089 0.54239 0.55608 0.56943 0.58393 0.59231 0.60308 0.61486 0.61826 0.61954 0.62750 0.63409 0.65485 0.66394 0.66832 0.68898 0.69337 0.69531 0.71059 0.71855 0.73459 0.74347 0.77538 0.77929 0.78989 0.79298 0.81435 0.82863 0.84604 0.85211 0.88048 0.89295 0.89988 0.90926 0.91848 0.93205 0.93916 0.94519 0.95546 0.96161 0.96948 0.98254 0.98671 0.99674 1.00635 1.01624 1.02000 1.03273 1.05887 1.06456 1.08233 1.09240 1.10369 1.11605 1.11855 1.13245 1.13840 1.14873 1.16223 1.17525 1.18608 1.19869 1.20153 1.25066 1.27806 1.29069 1.31399 1.33867 1.37018 1.40363 1.45352 1.46394 1.49538 1.50764 1.52369 1.69475 1.72862 1.75503 22.26439 22.31001 22.41802 22.44055 22.51553 22.53212 22.54227 22.54434 22.54961 22.56830 22.60488 22.60868 22.63826 22.65728 22.66259 22.66933 22.67626 22.68293 22.74412 22.76037 22.77870 31.49458 31.54705 41.52565 41.55630 41.57286 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 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 C H H H H H H H H H H H H H H H H H H -0.261059 -0.198554 -0.262349 -0.229223 0.067696 -0.504953 0.425759 -0.346654 0.179651 -0.455384 0.274011 0.445069 -0.495700 -0.062892 -0.314762 -0.405019 -0.306657 -0.240145 -0.224163 -0.441903 0.409433 -0.404485 -0.367847 -0.236569 -0.214805 -0.251670 0.284559 0.271673 0.259909 0.301739 0.240924 0.219570 0.215336 0.239728 0.274625 0.235055 0.238364 0.238573 0.214688 0.234177 0.265195 0.225901 0.234336 0.228822 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 N N C C C C C C C C C C C C C C C C C C C C C -0.261059 -0.198554 -0.262349 -0.229223 0.067696 0.051279 0.425759 -0.346654 0.179651 -0.195474 0.274011 0.445069 0.046963 -0.062892 0.120144 -0.165291 -0.032031 -0.005090 0.014200 0.011358 0.409433 -0.170309 -0.102652 -0.010668 0.019532 -0.022848 0.00000 -1.78504055e+00 7.62332487e-01 1.45573575e+00 3.64279142e+02 -5.20579555e+01 1.64668580e+02 2.43958141e+01 2.81842997e+01 2.16439317e+02 -6.4662 -0.0004 -0.0002 0.0005 2.8781 10.4427 18.6899 20.3105 37.9345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0801 19.7383 37.8835 52.8245 56.8365 72.4705 94.1184 107.4853 118.7500 141.7544 169.6203 212.5975 224.8586 231.3856 257.5495 267.3410 277.9227 289.3226 339.5869 356.3981 365.2963 403.2249 404.1339 405.6640 452.8065 462.1389 480.6532 490.7127 517.4285 540.4574 560.4969 581.5307 593.0548 615.0473 631.2864 633.3316 667.4187 687.5640 703.4827 735.4315 735.7451 757.8248 770.2389 780.6915 785.6838 796.1918 807.9781 859.2330 861.1661 881.3013 905.0714 915.9280 916.3912 930.8526 973.9921 975.9694 982.8652 988.2801 992.7088 1000.4459 1002.2455 1002.4095 1017.1706 1024.7190 1034.1848 1052.7627 1076.4095 1083.1388 1097.2669 1135.3033 1139.1535 1169.8847 1170.1181 1176.8972 1182.5309 1193.1672 1196.3280 1201.9982 1237.6337 1242.2043 1245.6927 1257.6538 1283.9993 1306.6203 1309.6325 1329.6981 1349.1309 1363.6867 1369.6266 1379.0911 1387.7820 1399.8332 1418.9303 1426.9322 1437.0834 1444.5944 1456.1525 1458.1242 1459.6655 1481.5732 1505.6577 1560.6799 1585.9320 1590.9599 1611.6728 1621.3751 1621.6047 1660.4656 2964.2675 2980.8880 2991.0160 3007.6706 3028.0605 3057.8158 3079.2664 3093.4727 3112.6707 3124.5035 3127.1830 3131.3913 3137.5054 3142.4334 3150.1550 3158.9965 3164.3364 3174.4563 5.9652 5.1731 4.8221 4.3749 5.9744 5.1357 5.9515 6.4092 4.3776 4.8003 4.2526 4.6116 4.2816 4.3751 3.3354 4.4240 4.8648 3.5076 4.8486 2.9776 3.7868 4.1255 3.6138 3.8723 3.8121 3.1385 2.9025 3.4092 3.8716 7.7631 3.4897 5.2342 7.0410 6.4170 6.2838 5.0867 6.0508 4.1341 2.5081 1.5073 5.6564 2.1503 5.1541 1.9230 3.2402 4.0556 3.5314 4.9345 1.2533 1.5079 3.6662 1.5748 1.5794 3.0865 1.3918 2.4482 1.3980 6.1194 2.2597 1.6561 1.4623 1.4642 2.1855 2.2402 2.1886 3.8636 2.5207 1.8912 3.1344 4.8012 1.9138 1.2250 1.0607 1.1034 1.1276 1.2980 1.4559 2.5476 2.5762 2.4177 1.2843 2.9003 1.1641 1.3646 1.9870 2.2262 1.4410 1.9230 1.2643 3.2750 3.5311 4.1704 3.4656 1.1356 1.8328 1.1694 1.0965 1.1493 2.9503 2.2193 4.1346 8.6698 7.7933 6.0690 6.0036 7.5691 6.7026 11.9245 1.0582 1.0672 1.0660 1.0593 1.1039 1.1034 1.1005 1.0901 1.0859 1.0878 1.0878 1.0931 1.0922 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