Gaussian 09 GINC-KIMIK2074 CBGUSER 000273924 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,20,19,17,18,15,16,13,14,7,8,21,22,11,12,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s5;s6;s7s10;s8s9;s9;s10;s11;s12;s13;s14;s15s18;s16s17;s1s3;s2s4;s21;s22;s5;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28508.inp" -scrdir="/scratch/" chk=000273924.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 000273924 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 23 23 23 24 24 24 5 21 6 22 21 22 7 9 25 8 10 26 11 27 28 12 29 30 12 13 11 14 15 16 17 31 18 32 19 33 20 34 20 35 19 36 37 38 23 24 39 40 41 42 43 44 1.468 1.3799 1.4735 1.3791 1.2084 1.2074 1.5415 1.5118 1.1195 1.5348 1.5088 1.1185 1.5035 1.1127 1.1132 1.5019 1.1168 1.1116 1.4078 1.405 1.4091 1.4004 1.4038 1.4052 1.3954 1.0905 1.3967 1.0916 1.3965 1.0907 1.3952 1.0894 1.3985 1.0883 1.3979 1.0878 1.0889 1.0891 1.4878 1.4889 1.1033 1.1013 1.1006 1.1013 1.1018 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 7 7 9 2 2 2 8 8 10 5 5 5 11 11 27 6 6 6 12 12 29 5 5 12 6 6 11 7 7 10 8 8 9 9 9 17 10 10 18 11 11 19 12 12 20 13 13 20 14 14 19 15 15 18 16 16 17 1 1 3 2 2 4 21 21 21 39 39 40 22 22 22 42 42 43 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 7 9 25 9 25 25 8 10 26 10 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 13 13 11 14 14 10 15 15 9 16 16 17 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 18 37 37 17 38 38 3 23 23 4 24 24 39 40 41 40 41 41 42 43 44 43 44 44 117.8823 118.3132 110.7928 105.3059 106.3421 113.7016 109.2645 111.1377 103.9093 108.5512 107.7142 112.0885 112.7083 111.4204 114.7073 108.2842 109.5627 109.5444 109.819 104.4091 111.5822 110.3593 108.9695 109.5011 111.5949 104.6141 123.6999 116.8998 119.3956 119.4273 120.7142 119.8367 121.6514 119.1083 119.2364 121.8049 118.8067 119.3878 120.804 119.9078 119.2882 120.5033 119.2429 120.2537 120.5619 119.7363 119.701 120.7323 119.6423 119.6251 119.7609 120.0651 120.174 119.8001 120.0201 120.1798 120.0574 119.8414 120.1011 119.9166 120.0153 120.0681 121.8796 108.7243 129.3953 122.0344 108.776 129.1873 110.3202 112.3959 111.006 106.9791 107.5334 108.4021 112.5553 110.587 110.7095 107.7919 107.9461 107.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 5 5 22 22 22 6 6 1 1 1 9 9 9 25 25 25 1 1 7 7 25 25 2 2 2 10 10 10 26 26 26 2 2 8 8 26 26 5 5 27 27 28 28 6 6 29 29 30 30 5 5 13 13 5 5 12 12 6 6 14 14 6 6 11 11 7 7 10 10 8 8 9 9 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 21 21 6 6 6 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 7 9 25 3 23 8 10 26 4 24 11 27 28 11 27 28 11 27 28 12 13 12 13 12 13 12 29 30 12 29 30 12 29 30 11 14 11 14 11 14 10 15 10 15 10 15 9 16 9 16 9 16 8 16 8 16 17 31 17 31 7 15 7 15 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 37 18 37 17 38 17 38 16 38 16 38 15 37 15 37 39 40 41 39 40 41 42 43 44 42 43 44 82.9988 -153.6541 -35.6289 3.8197 -176.4759 136.706 -103.8392 16.9307 -1.7751 178.7326 11.8676 -110.8061 135.8941 -106.4963 130.83 17.5302 128.7101 6.0364 -107.2633 -52.8213 127.9747 68.6514 -110.5526 -167.5659 13.2301 -128.8059 109.2085 -5.1303 114.179 -7.8066 -122.1454 -12.4825 -134.4682 111.1931 169.434 -12.2676 -76.3716 101.9268 50.9826 -130.7191 78.7276 -101.993 -159.281 19.9984 -45.1627 134.1167 -75.0645 105.2111 47.4147 -132.3097 162.7584 -16.966 1.6678 -178.6094 -179.147 0.5758 178.6467 -1.3698 -0.5932 179.3903 -2.74 177.9815 178.9464 -0.3321 -178.5656 1.3218 -0.2742 179.6132 -178.6533 1.6788 0.6437 -179.0242 179.5016 -0.6883 -0.2296 179.5805 0.253 -179.8299 -179.7306 0.1864 0.5741 -179.4771 -179.3122 0.6366 -0.3487 179.5582 179.3193 -0.7738 -0.1122 179.888 -179.9224 0.0778 0.1022 -179.898 -179.8148 0.185 -0.2628 179.8306 179.7885 -0.1182 94.9151 -24.3866 -145.986 -85.4097 155.2886 33.6892 2.9604 -117.6669 123.8719 -176.4844 62.8884 -55.5728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 248 264 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= 17020 NPrTT= 87300 LenC2= 15217 LenP2D= 48380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.56D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00284 0.00565 0.00830 0.00969 0.01062 0.01073 0.01188 0.01359 0.01429 0.01615 0.01632 0.01976 0.02067 0.02080 0.02083 0.02087 0.02093 0.02107 0.02122 0.02124 0.02126 0.02130 0.02133 0.02144 0.02349 0.02508 0.03071 0.03835 0.04359 0.04728 0.04885 0.05221 0.05506 0.05593 0.06742 0.06891 0.07313 0.07465 0.07615 0.07707 0.07836 0.08227 0.09068 0.09402 0.10027 0.10307 0.11758 0.14864 0.15936 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16016 0.16062 0.16213 0.16287 0.16747 0.17390 0.19643 0.21984 0.22000 0.22468 0.22617 0.22699 0.23214 0.23915 0.24515 0.24650 0.24973 0.24986 0.25207 0.25258 0.26055 0.26414 0.27714 0.29676 0.29945 0.31492 0.31579 0.31725 0.31915 0.32141 0.32293 0.32322 0.32432 0.32902 0.33324 0.33494 0.33503 0.33543 0.33574 0.33625 0.33669 0.34329 0.34682 0.34758 0.34766 0.34901 0.34924 0.34955 0.34983 0.35051 0.35229 0.35377 0.39621 0.41343 0.41397 0.41636 0.44397 0.44500 0.45399 0.45723 0.45810 0.46064 0.46254 0.47674 0.49112 0.50158 0.93519 1.00979 RFO step: Lambda=-1.67478187D-07. 1 2 3 0.00140271 0.00000217 0.00000000 0.00000165 0.00000011 0.00000011 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 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 2.84606 2.64616 2.82862 2.65703 2.36799 2.36258 2.97537 2.87685 2.08871 2.95393 2.87885 2.09113 2.88361 2.08416 2.09186 2.87556 2.08348 2.08587 2.70033 2.67817 2.69195 2.67240 2.67895 2.67757 2.66846 2.07298 2.66909 2.06832 2.66906 2.07196 2.66956 2.07225 2.66646 2.06969 2.66871 2.07072 2.07046 2.07033 2.85640 2.85995 2.08944 2.08157 2.07867 2.07769 2.08786 2.08404 2.02425 2.03511 1.93321 1.87649 1.85064 2.04265 1.85989 1.89159 1.85867 1.92712 1.85683 1.96763 1.92910 1.92042 2.04588 1.86162 1.87177 1.87637 1.93249 1.86716 1.97464 1.90463 1.86549 1.92196 1.91338 1.88073 2.16422 2.04017 2.07877 2.07660 2.11394 2.09162 2.14049 2.07108 2.07132 2.13515 2.07770 2.07033 2.12368 2.07693 2.08255 2.10910 2.07636 2.09772 2.11863 2.07298 2.09157 2.12624 2.07125 2.08569 2.08206 2.09686 2.10423 2.08921 2.09370 2.10027 2.08647 2.09457 2.10212 2.08522 2.09599 2.10195 2.14749 1.92952 2.20608 2.15354 1.93096 2.19868 1.90073 1.93652 1.91609 1.88181 1.89771 1.93004 1.94524 1.90427 1.91062 1.90727 1.92332 1.87155 1.31808 -2.71353 -0.69300 0.03766 -3.08913 2.52771 -1.61386 0.46954 -0.03388 3.10738 0.38828 -1.71433 2.57330 -1.77068 2.40990 0.41434 2.39356 0.29096 -1.70460 -1.04022 2.10933 1.14736 -1.98628 -3.03353 0.11601 -2.16748 1.96953 -0.05979 1.99976 -0.14642 -2.17573 -0.15763 -2.30380 1.95007 2.88832 -0.30212 -1.31832 1.77442 0.84386 -2.34658 1.34438 -1.82356 -2.84397 0.27127 -0.81003 2.30522 -1.26822 1.87285 0.86831 -2.27380 2.93466 -0.20745 0.00664 -3.13444 3.14012 -0.00096 3.12549 -0.02210 -0.00856 3.12703 -0.06869 3.09925 3.12111 0.00586 -3.09777 0.04657 -0.00544 3.13890 -3.12015 0.01995 -0.00385 3.13626 -3.13215 0.00991 0.00895 -3.13218 0.01014 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-0.00013 -0.00006 -0.00011 -0.00012 -0.00017 0.00006 0.00004 0.00011 0.00009 -0.00007 0.00001 -0.00018 -0.00011 0.00019 0.00006 0.00026 0.00014 -0.00013 0.00000 -0.00008 0.00005 -0.00003 -0.00010 -0.00001 -0.00008 -0.00308 -0.00309 -0.00274 -0.00319 -0.00319 -0.00285 0.00584 0.00629 0.00609 0.00545 0.00590 0.00570 2.84604 2.64576 2.82890 2.65648 2.36802 2.36257 2.97537 2.87683 2.08872 2.95383 2.87890 2.09117 2.88344 2.08416 2.09193 2.87559 2.08354 2.08586 2.70027 2.67824 2.69193 2.67249 2.67906 2.67766 2.66843 2.07298 2.66905 2.06828 2.66900 2.07195 2.66955 2.07224 2.66649 2.06968 2.66875 2.07072 2.07046 2.07033 2.85641 2.86006 2.08939 2.08163 2.07867 2.07773 2.08792 2.08398 2.02454 2.03520 1.93307 1.87633 1.85058 2.04298 1.85980 1.89168 1.85855 1.92697 1.85655 1.96795 1.92911 1.92060 2.04598 1.86150 1.87170 1.87655 1.93255 1.86698 1.97498 1.90457 1.86544 1.92193 1.91339 1.88049 2.16426 2.04015 2.07875 2.07651 2.11408 2.09156 2.14053 2.07100 2.07136 2.13539 2.07750 2.07030 2.12374 2.07689 2.08254 2.10911 2.07629 2.09778 2.11862 2.07296 2.09160 2.12628 2.07128 2.08563 2.08203 2.09686 2.10426 2.08924 2.09369 2.10025 2.08646 2.09460 2.10210 2.08521 2.09598 2.10198 2.14756 1.92957 2.20595 2.15363 1.93097 2.19859 1.90104 1.93650 1.91612 1.88167 1.89782 1.92976 1.94533 1.90431 1.91072 1.90684 1.92342 1.87164 1.31837 -2.71303 -0.69250 0.03743 -3.08945 2.52429 -1.61707 0.46630 -0.03412 3.10676 0.38842 -1.71439 2.57353 -1.77046 2.40992 0.41465 2.39352 0.29071 -1.70456 -1.04037 2.10884 1.14713 -1.98684 -3.03359 0.11562 -2.16801 1.96886 -0.06013 1.99931 -0.14701 -2.17599 -0.15854 -2.30487 1.94933 2.88814 -0.30216 -1.31856 1.77432 0.84400 -2.34630 1.34423 -1.82364 -2.84407 0.27124 -0.81021 2.30510 -1.26732 1.87395 0.86936 -2.27255 2.93540 -0.20651 0.00637 -3.13491 3.14018 -0.00109 3.12600 -0.02154 -0.00837 3.12728 -0.06858 3.09930 3.12108 0.00577 -3.09790 0.04639 -0.00543 3.13886 -3.12009 0.02013 -0.00372 3.13650 -3.13239 0.00959 0.00889 -3.13231 0.01008 -3.14011 -3.12555 0.00744 0.00287 -3.13550 -3.14145 0.00336 0.00121 3.13577 -3.13899 -0.00443 -0.00727 3.13944 3.13393 -0.00254 -0.00224 3.13422 -3.13519 0.00127 -0.00073 -3.13526 3.13763 0.00309 1.39816 -0.67047 -2.80878 -1.72812 2.48643 0.34813 0.15871 -1.94863 2.29120 -2.98362 1.19223 -0.85112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000016 0.009726 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.071755e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 23 23 23 24 24 24 5 21 6 22 21 22 7 9 25 8 10 26 11 27 28 12 29 30 12 13 11 14 15 16 17 31 18 32 19 33 20 34 20 35 19 36 37 38 23 24 39 40 41 42 43 44 1.5061 1.4003 1.4968 1.406 1.2531 1.2502 1.5745 1.5224 1.1053 1.5632 1.5234 1.1066 1.5259 1.1029 1.107 1.5217 1.1025 1.1038 1.429 1.4172 1.4245 1.4142 1.4176 1.4169 1.4121 1.097 1.4124 1.0945 1.4124 1.0964 1.4127 1.0966 1.411 1.0952 1.4122 1.0958 1.0956 1.0956 1.5115 1.5134 1.1057 1.1015 1.1 1.0995 1.1049 1.1028 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 6 1 1 1 7 7 9 2 2 2 8 8 10 5 5 5 11 11 27 6 6 6 12 12 29 5 5 12 6 6 11 7 7 10 8 8 9 9 9 17 10 10 18 11 11 19 12 12 20 13 13 20 14 14 19 15 15 18 16 16 17 1 1 3 2 2 4 21 21 21 39 39 40 22 22 22 42 42 43 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 7 9 25 9 25 25 8 10 26 10 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 13 13 11 14 14 10 15 15 9 16 16 17 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 18 37 37 17 38 38 3 23 23 4 24 24 39 40 41 40 41 41 42 43 44 43 44 44 115.981 116.6034 110.7647 107.5149 106.0336 117.035 106.564 108.3802 106.4942 110.4161 106.3883 112.737 110.5291 110.032 117.2201 106.6629 107.2447 107.5083 110.7236 106.9805 113.1387 109.1271 106.8845 110.1204 109.6287 107.7577 124.0009 116.8931 119.1045 118.9802 121.12 119.8407 122.6411 118.664 118.6782 122.3353 119.0434 118.6212 121.6781 118.9995 119.3216 120.8426 118.9667 120.1906 121.3886 118.7731 119.8382 121.8244 118.6741 119.5014 119.2934 120.1415 120.5633 119.7031 119.9601 120.3366 119.5459 120.01 120.4428 119.4745 120.0916 120.4331 123.0418 110.5531 126.3989 123.3885 110.6361 125.9754 108.904 110.9546 109.7837 107.8198 108.7308 110.583 111.4542 109.1064 109.4704 109.2784 110.1982 107.2316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 5 5 22 22 22 6 6 1 1 1 9 9 9 25 25 25 1 1 7 7 25 25 2 2 2 10 10 10 26 26 26 2 2 8 8 26 26 5 5 27 27 28 28 6 6 29 29 30 30 5 5 13 13 5 5 12 12 6 6 14 14 6 6 11 11 7 7 10 10 8 8 9 9 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 5 5 5 21 21 6 6 6 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 7 9 25 3 23 8 10 26 4 24 11 27 28 11 27 28 11 27 28 12 13 12 13 12 13 12 29 30 12 29 30 12 29 30 11 14 11 14 11 14 10 15 10 15 10 15 9 16 9 16 9 16 8 16 8 16 17 31 17 31 7 15 7 15 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 37 18 37 17 38 17 38 16 38 16 38 15 37 15 37 39 40 41 39 40 41 42 43 44 42 43 75.5204 -155.4737 -39.7058 2.158 -176.9939 144.8271 -92.4674 26.9028 -1.9411 178.0397 22.2466 -98.224 147.439 -101.4523 138.0771 23.7401 137.1411 16.6706 -97.6665 -59.6 120.8555 65.7391 -113.8054 -173.8085 6.647 -124.1876 112.8458 -3.4255 114.5775 -8.389 -124.6603 -9.0313 -131.9979 111.7308 165.4887 -17.31 -75.5344 101.6669 48.3494 -134.4493 77.0274 -104.482 -162.9476 15.5429 -46.4111 132.0794 -72.6639 107.3064 49.7508 -130.2789 168.1435 -11.8862 0.3804 -179.59 179.9154 -0.055 179.0773 -1.2664 -0.4905 179.1658 -3.9358 177.5738 178.8263 0.336 -177.4892 2.6685 -0.3117 179.846 -178.7716 1.1432 -0.2204 179.6944 -179.4587 0.5678 0.5127 -179.4608 0.5812 -179.9089 -179.074 0.4359 0.1612 -179.653 -179.9983 0.1875 0.0731 179.6662 -179.8408 -0.2477 -0.427 179.873 179.5462 -0.1537 -0.1211 179.5779 -179.6288 0.0701 -0.0403 -179.6316 179.7732 0.1819 80.2854 -38.2384 -160.774 -98.8312 142.645 20.1093 8.7587 -112.0086 130.9272 -171.261 67.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 AuxInfo=1/0/N:23,24,20,19,17,18,15,16,13,14,7,8,21,22,11,12,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s5;s6;s7s10;s8s9;s9;s10;s11;s12;s13;s14;s15s18;s16s17;s1s3;s2s4;s21;s22;s5;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.804719 0.000000 2.263986 6.725125 0.000000 6.146740 2.264080 7.832943 0.000000 1.467969 4.828706 2.719286 5.644017 0.000000 3.519584 1.473547 5.396725 2.732396 3.379474 0.000000 2.477465 4.376212 3.289459 4.812343 1.541522 2.940182 0.000000 2.873185 2.369462 5.075148 3.974232 3.038396 1.534824 3.341910 0.000000 2.368979 4.542715 4.087457 5.280578 1.511784 3.236533 2.556430 2.542848 0.000000 3.244024 2.421262 4.659116 3.584523 3.328572 1.508801 2.543506 2.524635 3.830825 0.000000 2.705938 3.735891 3.570679 4.519449 2.564060 2.520114 1.503524 3.228759 3.545565 1.409052 0.000000 2.925188 3.529991 5.035783 4.514924 2.574695 2.511395 3.262403 1.501870 1.407784 3.542813 3.796493 0.000000 3.490572 5.747697 4.783482 6.183142 2.486280 4.503972 3.530017 3.820749 1.405021 5.169217 4.765667 2.428510 0.000000 4.216833 2.713977 5.428236 4.071239 4.593645 2.529034 3.821323 3.467948 5.151229 1.400407 2.431062 4.733827 6.520220 0.000000 3.379554 4.839381 3.417702 5.625795 3.491749 3.806286 2.506926 4.479394 4.733493 2.426565 1.403786 5.112347 5.885104 2.791453 0.000000 4.247523 4.100249 6.327996 4.826139 3.844554 3.464390 4.534443 2.502770 2.428529 4.741898 5.131142 1.405155 2.786983 5.857944 6.480055 0.000000 4.653531 6.110505 6.127168 6.411683 3.787499 5.094086 4.729588 4.312103 2.435005 6.049304 5.880187 2.810770 1.395400 7.370275 7.100100 2.418396 0.000000 4.683062 4.105608 5.333845 5.268045 5.168836 3.813889 4.313509 4.658480 6.029199 2.428444 2.810445 5.842059 7.374499 1.396652 2.420706 7.068079 8.371685 0.000000 4.326367 4.988163 4.417851 5.941107 4.714874 4.310683 3.798105 5.069620 5.852652 2.802228 2.431958 5.997164 7.099549 2.417696 1.396500 7.332608 8.251603 1.397882 0.000000 4.958385 5.402049 6.792891 5.796109 4.318610 4.666801 5.139986 3.795073 2.809112 5.869605 6.031168 2.434094 2.416654 7.084374 7.354179 1.395213 1.398484 8.236688 8.351967 0.000000 1.379918 5.895455 1.208374 7.265283 2.440030 4.659647 3.196000 4.155293 3.621267 4.019528 3.230805 4.302198 4.548417 4.736297 3.325671 5.604600 5.793098 4.809236 4.171965 6.239500 0.000000 5.963770 1.379108 7.792193 1.207357 5.745639 2.449688 5.078613 3.543970 5.380784 3.339301 4.545040 4.410784 6.432760 3.564704 5.619828 4.744169 6.662316 4.860688 5.750728 5.907514 7.070163 0.000000 2.331492 6.161120 2.440445 7.866288 3.713615 5.177141 4.414926 4.532988 4.649487 4.493437 4.055313 4.995095 5.664262 4.845788 3.998346 6.225024 6.769561 4.811415 4.400569 7.011669 1.487805 7.452698 0.000000 7.137112 2.332525 9.014957 2.438510 7.090337 3.723728 6.488249 4.586635 6.685399 4.491125 5.808378 5.579527 7.745407 4.337430 6.762101 5.750491 7.865201 5.551510 6.655086 6.952225 8.203335 1.488922 8.384789 0.000000 2.081625 5.939852 2.357997 6.630422 1.119546 4.482029 2.183681 4.122232 2.181639 4.332434 3.352069 3.481729 2.573240 5.553758 3.992071 4.604715 3.965984 5.960742 5.295082 4.799725 2.531481 6.815455 3.960969 8.185155 0.000000 3.969006 2.103650 5.706433 2.264001 3.392155 1.118496 2.769219 2.220843 3.098374 2.181779 2.791283 2.558673 4.153785 3.331611 4.141238 3.340231 4.674815 4.520059 4.842204 4.333616 5.149416 2.495017 5.907086 3.951131 4.404312 0.000000 3.137873 5.398615 3.167483 5.617638 2.165820 3.999872 1.112741 4.448722 3.344639 3.424965 2.148991 4.267350 4.031860 4.560930 2.594901 5.488178 5.306366 4.783412 3.977837 5.924451 3.476607 6.002419 4.818405 7.424201 2.262732 3.737325 0.000000 3.313942 4.079093 4.357455 4.061556 2.182841 2.720263 1.113235 3.343251 2.570531 2.762316 2.152873 3.094229 3.387035 4.105133 3.311011 4.158473 4.381231 4.809305 4.490740 4.701233 4.228711 4.531476 5.408000 6.004242 2.844351 2.139115 1.758975 0.000000 2.155605 3.052027 4.333703 4.859559 2.842122 2.189869 3.331776 1.116773 2.771598 2.520730 3.030196 2.150026 4.112930 3.298362 4.058255 3.298590 4.811154 4.269852 4.582959 4.484343 3.287786 4.357340 3.465067 5.314852 3.861601 3.036615 4.368334 3.687228 0.000000 3.804740 2.284734 6.037750 4.117795 4.109864 2.168082 4.442231 1.111614 3.449606 3.269966 4.207226 2.172601 4.588325 3.904652 5.398225 2.616864 4.813002 5.170867 5.802392 4.003575 5.028834 3.443497 5.163813 4.177533 5.166699 2.893670 5.552083 4.374684 1.763323 0.000000 3.764825 6.610387 4.523849 6.956904 2.663533 5.275626 3.687588 4.704927 2.165939 5.719157 5.062330 3.418344 1.090532 7.076362 6.009177 3.877474 2.150643 7.777671 7.311971 3.401234 4.559120 7.286051 5.811425 8.651865 2.277423 4.892882 3.891786 3.673751 4.853878 5.557086 0.000000 4.942472 2.301656 6.371086 3.862226 5.362071 2.726277 4.696493 3.612365 5.682983 2.155486 3.416275 5.009799 7.051360 1.091551 3.882958 5.953281 7.743292 2.162942 3.409456 7.264566 5.571587 3.091002 5.528918 3.538934 6.390035 3.597044 5.524036 4.833302 3.585486 3.737730 7.724174 0.000000 3.623755 5.827255 2.985444 6.470679 3.597980 4.680837 2.701381 5.237921 5.003768 3.416152 2.163144 5.642346 5.984452 3.882101 1.090718 7.017512 7.290608 3.407059 2.156219 7.737828 3.284538 6.577150 4.146479 7.780716 3.787228 4.878889 2.346739 3.598928 4.780806 6.228342 5.908672 4.973580 0.000000 4.958791 3.836516 7.142869 4.656663 4.731581 3.607107 5.289147 2.693089 3.415517 5.008988 5.657073 2.162256 3.876348 5.948327 7.009898 1.089374 3.403664 7.246455 7.704892 2.153139 6.314486 4.401194 6.755618 5.175729 5.581042 3.607139 6.307754 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3.434321 8.103259 8.548776 2.178962 2.181138 9.323341 9.522253 1.095570 7.425106 6.664283 8.240691 7.538124 5.854465 5.278381 7.167334 5.892380 5.442363 4.673693 4.339216 8.178385 8.954945 2.501992 2.522888 10.232636 10.554141 0.000000 2.815412 6.329733 3.043857 7.837492 4.176816 5.298862 4.516850 4.873850 5.211917 4.402460 3.925388 5.497460 6.320474 4.572835 3.613756 6.779522 7.469857 4.317199 3.832961 7.668780 2.142481 7.512902 1.105682 8.558110 4.589297 6.001126 4.760314 5.551738 3.830771 5.558564 6.464595 5.314828 3.780700 7.247949 8.356870 4.923920 4.149875 8.674518 0.000000 2.530724 6.721391 3.277566 8.370939 4.010842 5.638928 4.930180 4.743710 4.700346 5.185968 4.780285 5.017617 5.588288 5.643925 4.891580 6.105193 6.594935 5.742062 5.384121 6.820555 2.165408 8.006009 1.101517 9.066287 4.311478 6.280068 5.285985 5.876138 3.716698 5.343613 5.747143 6.260380 5.012437 6.621349 7.399805 6.420745 5.843102 7.758374 1.783620 0.000000 3.316044 7.814573 2.651683 9.187939 4.591587 6.628317 5.233747 6.046423 5.678415 5.844365 5.085342 6.287625 6.476747 6.227805 4.736792 7.499224 7.669725 5.949281 5.212961 8.124637 2.149476 8.982258 1.099984 10.126378 4.593767 7.164830 5.222731 6.306752 5.052313 6.800657 6.365407 7.030333 4.511623 8.126448 8.391767 6.591661 5.366990 9.126602 1.792655 1.809765 0.000000 7.471540 2.435228 9.345256 3.337637 7.341051 3.931343 6.839414 4.622634 6.895496 4.711067 6.092180 5.708500 7.981037 4.486394 7.038423 5.867619 8.090104 5.720814 6.893932 7.118952 8.567420 2.171744 8.892500 1.099466 8.412515 4.354285 7.820534 6.468875 5.267817 4.042133 8.917431 3.590911 8.079463 5.221064 9.080759 5.938342 7.852900 7.487224 8.359092 8.779213 9.961822 0.000000 8.037930 3.077434 9.596626 2.851436 7.756871 4.382878 6.905385 5.528517 7.548368 4.800665 6.064498 6.585828 8.645404 4.432339 6.831113 6.938526 8.909503 5.451489 6.581323 8.121409 9.000335 2.146106 9.446363 1.104850 8.770444 4.597652 7.735791 6.464050 6.138326 5.252742 9.463780 3.655133 7.840191 6.484053 9.878453 5.588280 7.448303 8.578603 8.834058 9.534404 10.462967 1.797676 0.000000 8.235185 3.202031 9.994455 2.750915 7.778484 4.501185 7.130972 5.413180 7.240826 5.406824 6.625258 6.168285 8.138144 5.446070 7.653034 6.171667 8.134418 6.669812 7.683456 7.209239 9.377582 2.149260 9.945398 1.102828 8.765362 4.479374 8.039981 6.504739 6.259338 4.999552 9.036379 4.754175 8.607832 5.602809 9.020743 6.994480 8.652756 7.482874 9.498275 9.908369 11.009062 1.806197 1.777308 0.000000 0.2664731 0.2390304 0.1440059 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= 274 274 274 274 274 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 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= 17020 NPrTT= 87300 LenC2= 15098 LenP2D= 47750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.82D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 273 273 273 273 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1073.18823236072 -1073.18933628768 -0.001103926956 -1073.44946367025 -0.260127382573 -1072.81145610615 0.638007564102 -1073.59007227494 -0.778616168785 -1073.64472038727 -0.054648112330 -1073.64600172691 -0.001281339641 -1073.64606261549 -0.000060888581 -1073.64607515980 -0.000012544314 -1073.64607763682 -0.000002477022 -1073.64608210242 -0.000004465601 -1073.64607788697 0.000004215457 -1073.64608445483 -0.000006567865 -1073.64608467631 -0.000000221476 -1073.64608468060 -0.000000004289 -1073.64608468064 -0.000000000045 -1073.64608468062 0.000000000020 -1073.64608468066 -0.000000000037 -1073.64608468 18 1.069666737692e+03 -6.722769811289e+03 2.470462939504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. -1.81104966e-01 3.02270852e-01 1.05588869e+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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002935976 0.008827290 0.011521090 0.002547543 -0.005167660 0.014881674 0.019230543 -0.044517023 -0.048115863 -0.000604589 0.013151187 -0.067859061 0.013943215 0.004076967 -0.002056460 -0.006009078 0.002928664 -0.000186889 -0.004378281 -0.001364153 -0.023376788 0.009772275 -0.008144209 0.017402086 0.009872884 -0.006552257 -0.009250293 -0.001395632 0.003191964 -0.004333923 0.000645983 -0.002053582 -0.005118189 -0.003638729 0.002627440 0.009986516 0.001647470 -0.003705168 -0.003581583 -0.005424321 0.005849294 0.006302546 0.003176224 -0.003389229 -0.003368607 -0.002218269 0.001137555 0.002098430 0.008247550 0.005713805 -0.005030371 -0.006422210 -0.003781486 0.004665839 -0.003264918 -0.011895759 0.000164060 0.004234629 0.011469731 -0.000712159 -0.012634703 0.030687747 0.037327675 -0.002816802 -0.007435499 0.048378134 0.000584464 -0.009178619 0.018723444 -0.014326256 0.009968779 0.010967349 -0.006196849 0.006904037 0.002033102 0.000413343 -0.002658760 0.007119062 -0.001777392 0.000734345 0.005731616 0.003344157 -0.001722982 0.003421567 -0.003696987 0.007100515 -0.006266633 0.000157509 0.001093085 -0.007837657 0.001699416 -0.003286149 -0.001910860 -0.000687705 0.000882261 0.000454458 0.002147040 -0.001115615 -0.002847512 -0.002693386 0.001528380 0.003395191 0.004001156 0.001815932 -0.002274315 -0.004231659 -0.001920792 0.002849170 -0.001283355 -0.004672293 -0.000333207 0.001400631 0.004376967 0.000426419 -0.001635914 -0.000938414 -0.001957414 0.000205694 0.001527683 -0.002745812 0.000293150 -0.002098736 -0.001610449 0.002343007 -0.001495570 -0.001974163 -0.001394674 -0.000152931 -0.002651547 -0.000240198 0.001653256 -0.002449673 0.067859061 0.011883897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.66554076968 -1073.66555945456 -0.000018684873 -1073.66556055066 -0.000001096106 -1073.66552720717 0.000033343491 -1073.66553009943 -0.000002892262 -1073.66552630285 0.000003796583 -1073.66553170888 -0.000005406027 -1073.66553182157 -0.000000112690 -1073.66553182231 -0.000000000739 -1073.66553182248 -0.000000000171 -1073.66553182249 -0.000000000011 -1073.66553182252 -0.000000000025 -1073.66553182 12 1.068408261375e+03 -6.641208156492e+03 2.430470824693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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 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 -18.807041 -18.804521 -18.761683 -18.761029 -10.032750 -10.031444 -9.970530 -9.966701 -9.922838 -9.921307 -9.918491 -9.917070 -9.912444 -9.912203 -9.911267 -9.911145 -9.909468 -9.909370 -9.907471 -9.906807 -9.905773 -9.904244 -9.903953 -9.903338 -1.007321 -1.006147 -0.932525 -0.929431 -0.794313 -0.783323 -0.734284 -0.730783 -0.698426 -0.694324 -0.683359 -0.681358 -0.656781 -0.636750 -0.604138 -0.582181 -0.557299 -0.544246 -0.532766 -0.530575 -0.500783 -0.492586 -0.463682 -0.456749 -0.444355 -0.439199 -0.429164 -0.424688 -0.423011 -0.414138 -0.412032 -0.405375 -0.399378 -0.396641 -0.384798 -0.383017 -0.378133 -0.373948 -0.369363 -0.364242 -0.357239 -0.356823 -0.346934 -0.337022 -0.330352 -0.326285 -0.322496 -0.317960 -0.312334 -0.311324 -0.305929 -0.297009 -0.289028 -0.285620 -0.260069 -0.257190 -0.234715 -0.230638 -0.227955 -0.224850 -0.223392 -0.216044 -0.055239 -0.048296 -0.046827 -0.042505 -0.037464 -0.035715 0.043397 0.052252 0.082816 0.085886 0.088041 0.094671 0.096444 0.102390 0.107881 0.113436 0.117375 0.120934 0.123676 0.129378 0.131096 0.135412 0.137468 0.142915 0.146562 0.149953 0.151735 0.155423 0.159726 0.160858 0.166193 0.177278 0.178503 0.182134 0.187664 0.192861 0.206493 0.211985 0.222954 0.224796 0.229610 0.234715 0.241724 0.245325 0.248856 0.252095 0.255591 0.258605 0.273885 0.277679 0.278852 0.280793 0.290645 0.294102 0.303848 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13244 0.85922 0.95099 0.91617 1.24916 1.03182 1.12604 0.46046 0.20654 0.34381 1.13244 0.85923 0.95121 0.91230 1.07252 1.15437 1.18065 0.27254 0.38790 0.37791 1.13253 0.85916 0.97390 0.86634 1.02183 1.23408 1.12202 0.38116 0.39909 0.26911 1.13254 0.85916 0.97705 0.85690 1.20574 1.11652 1.05359 0.42071 0.39468 0.21856 1.17447 0.81381 0.73706 0.70915 0.93566 0.85659 0.74314 0.16566 0.04027 0.04399 1.17445 0.81385 0.73886 0.67548 0.77299 0.84625 0.92598 0.02781 0.04446 0.10786 1.17424 0.81406 0.71881 0.73331 0.84263 0.94723 0.89391 0.07817 0.29836 0.19490 1.17422 0.81404 0.71903 0.74459 0.85047 0.95994 0.88163 0.10175 0.26829 0.15473 1.17436 0.81383 0.75210 0.43102 0.87271 0.88030 0.84364 -0.04635 -0.16633 0.04321 1.17437 0.81377 0.75533 0.42772 0.87408 0.88311 0.83637 0.02309 -0.14802 0.06863 1.17438 0.81386 0.75161 0.41833 0.84785 0.91387 0.82273 -0.01081 -0.15710 0.02822 1.17440 0.81381 0.75525 0.41862 0.85255 0.90474 0.81958 -0.02016 -0.10944 0.02808 1.17439 0.81398 0.75362 0.56430 0.86171 0.91876 0.83153 0.16904 0.15022 0.23317 1.17436 0.81400 0.75057 0.55691 0.86527 0.92446 0.83050 0.16885 0.07111 0.22276 1.17439 0.81399 0.75351 0.56323 0.86707 0.91568 0.83096 0.15143 0.11632 0.23143 1.17439 0.81399 0.75397 0.55026 0.86732 0.90826 0.83758 0.17187 0.10820 0.23883 1.17441 0.81414 0.75434 0.53279 0.87442 0.90419 0.82949 0.17576 0.01574 0.16398 1.17441 0.81414 0.75382 0.53691 0.86864 0.91059 0.82638 0.18294 -0.00210 0.17944 1.17441 0.81413 0.75359 0.53762 0.85525 0.93186 0.82031 0.09162 0.14722 0.13338 1.17442 0.81413 0.75587 0.53115 0.85697 0.92629 0.82024 0.08425 0.14815 0.12792 1.17469 0.81394 0.81479 0.22113 0.71190 0.79145 0.91606 0.15098 0.06659 0.02783 1.17470 0.81401 0.81379 0.22455 0.80981 0.76291 0.84804 0.08943 0.11857 0.05013 1.17417 0.81433 0.72689 0.71783 0.94078 0.93669 0.86941 0.22031 0.20552 0.15740 1.17417 0.81434 0.72766 0.71579 0.89802 0.91720 0.93117 0.18314 0.20162 0.20531 0.51415 0.21982 0.50970 0.24710 0.51358 0.23273 0.51025 0.24719 0.50879 0.22250 0.50985 0.24686 0.51665 0.24289 0.51429 0.22810 0.51494 0.22674 0.51661 0.24432 0.51570 0.25232 0.51610 0.25661 0.51597 0.25361 0.51576 0.25374 0.50101 0.24038 0.50463 0.24694 0.50518 0.25037 0.50672 0.24221 0.50220 0.24837 0.50329 0.24755 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.276648 -0.301065 -0.259208 -0.235450 -0.219813 -0.127972 -0.695616 -0.668685 0.401515 0.291541 0.397063 0.362557 -0.470722 -0.378807 -0.418012 -0.424672 -0.239249 -0.245175 -0.259398 -0.239396 0.310630 0.294065 -0.763314 -0.768408 0.266031 0.243198 0.253682 0.242560 0.268707 0.243285 0.240460 0.257610 0.258321 0.239065 0.231974 0.227291 0.230423 0.230493 0.258611 0.248429 0.244447 0.251067 0.249433 0.249154 0.00000 -5.15617702e-02 4.77979385e-01 1.11785180e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1311 1.2149 2.8413 3.0929 -132.2578 -131.4928 -140.4137 5.1861 -10.4420 -0.8909 2.4637 3.2286 -5.6923 5.1861 -10.4420 -0.8909 -27.5412 46.4498 6.9112 -25.0270 38.1323 26.4076 23.0320 -14.7509 46.3357 -34.5340 -4503.6694 -4318.2217 -885.6671 31.8771 -14.5680 192.6702 57.3802 184.2624 124.2240 -1402.4775 -954.9835 -919.3175 -16.7067 76.7970 27.2412 0 -1073.6655318 3.817E-9 3.516E-5 1.8316733,2.4004101,-4.2320834,3.8557134,-7.7634022,-0.6623673 C01 [X(C20H20O4)] -0.0515618 0.4779794 1.1178518 @ 0.000023559 -0.000131331 0.000001473 -0.000125834 0.000079968 -0.000065372 -0.000037851 -0.000019560 0.000010580 0.000027408 0.000043830 0.000020521 -0.000059601 -0.000002021 -0.000069881 0.000101171 -0.000023549 0.000008734 0.000055282 -0.000011692 0.000088513 -0.000061349 0.000045392 -0.000074625 -0.000011582 0.000017775 0.000011065 -0.000022168 0.000002926 0.000010770 0.000007841 -0.000001261 -0.000015043 0.000012226 -0.000033921 0.000002694 0.000019173 0.000005301 -0.000017746 -0.000017495 -0.000014104 0.000010860 -0.000016766 -0.000025263 0.000002964 0.000016836 0.000023408 0.000000794 0.000004401 -0.000024345 -0.000023986 -0.000002200 0.000020402 0.000018483 0.000012120 0.000000157 -0.000006076 -0.000011683 0.000002703 0.000003539 0.000039767 0.000137661 0.000011340 0.000095822 -0.000108007 0.000062143 -0.000041739 0.000020633 -0.000037564 0.000028834 0.000041669 -0.000046453 0.000004598 -0.000015264 0.000019190 -0.000015400 0.000005866 -0.000001931 -0.000010626 0.000011953 -0.000027218 -0.000025893 -0.000006357 -0.000025590 0.000006352 0.000005472 0.000016945 0.000004450 -0.000013793 0.000013789 -0.000008308 -0.000006305 -0.000013131 0.000008284 0.000003428 0.000007906 0.000000535 0.000000784 0.000012424 0.000001001 -0.000000921 -0.000013490 0.000000914 -0.000002608 -0.000012763 -0.000003731 0.000000675 0.000007394 -0.000010235 0.000000111 0.000015879 0.000011115 -0.000002691 -0.000009971 0.000004504 -0.000021214 0.000012404 0.000002240 -0.000003360 0.000012292 0.000012458 -0.000004487 0.000020027 -0.000001255 0.000022744 0.000015873 -0.000003279 -0.000013951 0.000046077 -0.000013898 -0.000006851 -0.000003831 304.2115999999998 AuxInfo=1/0/N:23,24,20,19,17,18,15,16,13,14,7,8,21,22,11,12,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s5;s6;s7s10;s8s9;s9;s10;s11;s12;s13;s14;s15s18;s16s17;s1s3;s2s4;s21;s22;s5;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000273924 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,20,19,17,18,15,16,13,14,7,8,21,22,11,12,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s5;s6;s7s10;s8s9;s9;s10;s11;s12;s13;s14;s15s18;s16s17;s1s3;s2s4;s21;s22;s5;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29422.inp" -scrdir="/scratch/" chk=000273924-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 000273924 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000240 0.000069 0.136106 0.026026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.896449e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2068.6635102019 280 656 280 86 86 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 0 304.2115999999998 AuxInfo=1/0/N:23,24,20,19,17,18,15,16,13,14,7,8,21,22,11,12,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s5;s6;s7s10;s8s9;s9;s10;s11;s12;s13;s14;s15s18;s16s17;s1s3;s2s4;s21;s22;s5;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.125067 0.000000 2.333350 6.962271 0.000000 6.324819 2.339819 7.740985 0.000000 1.506070 4.920608 2.760398 5.611644 0.000000 3.754990 1.496842 5.539176 2.780286 3.438612 0.000000 2.535486 4.437060 3.184509 4.682091 1.574499 2.987414 0.000000 3.102353 2.452059 5.292861 4.144636 3.094279 1.563151 3.398886 0.000000 2.442515 4.616033 4.171785 5.371182 1.522363 3.301673 2.641144 2.585248 0.000000 3.486226 2.480373 4.809911 3.469208 3.425247 1.523419 2.588950 2.570025 3.925273 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2.830701 2.179297 3.222525 3.495949 4.182679 3.330647 4.327493 4.542973 4.883102 4.542843 4.890356 4.203767 4.506706 5.497094 6.018489 2.730824 2.178508 1.776186 0.000000 2.423812 3.134572 4.637687 4.951258 2.931451 2.188247 3.380412 1.102531 2.831587 2.545508 3.056191 2.164562 4.181603 3.332871 4.098651 3.311544 4.883567 4.316830 4.637256 4.532876 3.619237 4.450912 3.955345 5.506237 3.978882 2.991835 4.379501 3.761285 0.000000 4.059856 2.340785 6.311168 4.331031 4.163291 2.159645 4.484924 1.103796 3.471895 3.300171 4.237043 2.159243 4.607223 3.958398 5.446691 2.598659 4.834999 5.240499 5.874591 4.008167 5.351850 3.602460 5.705324 4.408288 5.213407 2.856764 5.578802 4.446102 1.782209 0.000000 3.733120 6.671739 4.500839 7.005915 2.667667 5.345653 3.784904 4.753365 2.172391 5.824921 5.170666 3.444717 1.096974 7.196169 6.144674 3.893934 2.171290 7.919212 7.461572 3.427932 4.501705 7.329533 5.775335 8.723575 2.210487 4.897028 4.027679 3.742255 4.928728 5.582881 0.000000 5.226842 2.406316 6.616331 3.834232 5.477606 2.753989 4.753025 3.671243 5.785903 2.167271 3.442244 5.095044 7.165147 1.094509 3.903044 6.054926 7.873201 2.178920 3.436573 7.387208 5.903189 3.116645 6.071052 3.675643 6.506621 3.630712 5.548069 4.918938 3.621289 3.797283 7.836210 0.000000 3.668169 5.895203 2.917143 6.227240 3.685693 4.707802 2.703980 5.284110 5.097553 3.435029 2.169841 5.720765 6.115482 3.904992 1.096433 7.115772 7.440332 3.434586 2.176713 7.875414 3.253519 6.484058 4.089014 7.781232 3.922428 4.856095 2.284177 3.583395 4.825787 6.275971 6.042539 4.999455 0.000000 5.107879 3.918957 7.316418 5.107927 4.767818 3.693866 5.401212 2.707002 3.437544 5.097771 5.743292 2.168229 3.893593 6.038614 7.100429 1.096589 3.430891 7.342937 7.806912 2.173444 6.502821 4.685063 7.097161 5.448383 5.574187 3.720356 6.431691 5.057435 3.557987 2.310758 4.990466 5.931852 7.752213 0.000000 5.604996 7.234122 6.871105 7.541051 4.684210 6.258260 5.730209 5.470334 3.458378 7.219565 6.970941 3.949416 2.178691 8.567194 8.165300 3.437032 1.095230 9.558212 9.380652 2.182243 6.634407 7.775049 7.702708 8.958924 4.587214 5.742262 6.216826 5.371734 5.959033 5.908240 2.499272 8.951515 8.261884 4.342611 0.000000 5.884163 4.831246 6.470050 5.770020 6.369269 4.734798 5.467858 5.575001 7.183206 3.447937 3.942974 6.883480 8.565020 2.177496 3.437352 8.072648 9.543024 1.095775 2.181347 9.323100 5.980694 5.373351 5.911057 5.925887 7.190326 5.481013 5.863763 5.958097 5.149020 5.949173 8.993193 2.510057 4.345058 8.137937 10.587784 0.000000 5.256561 6.159292 4.907302 6.739286 5.681600 5.455419 4.710141 6.193268 6.914366 3.932825 3.456039 7.126184 8.143280 3.439344 2.177904 8.496804 9.365073 2.182369 1.095638 9.521306 4.851645 6.720286 4.979610 7.669546 6.172747 5.939088 4.635380 5.455358 5.624982 6.926418 8.264845 4.348086 2.505927 8.875215 10.299970 2.520809 0.000000 6.127578 6.132384 8.001340 6.728615 5.461871 5.623675 6.352104 4.711950 3.942382 6.936605 7.194614 3.459727 3.434321 8.103259 8.548776 2.178962 2.181137 9.323341 9.522253 1.095570 7.425106 6.664283 8.240690 7.538124 5.854465 5.278381 7.167334 5.892380 5.442363 4.673693 4.339216 8.178384 8.954944 2.501992 2.522888 10.232636 10.554141 0.000000 2.815411 6.329733 3.043858 7.837491 4.176816 5.298862 4.516850 4.873850 5.211917 4.402460 3.925388 5.497459 6.320473 4.572835 3.613756 6.779522 7.469857 4.317199 3.832961 7.668780 2.142480 7.512901 1.105681 8.558109 4.589297 6.001125 4.760314 5.551737 3.830770 5.558563 6.464595 5.314827 3.780699 7.247949 8.356869 4.923920 4.149875 8.674517 0.000000 2.530723 6.721391 3.277566 8.370938 4.010841 5.638928 4.930179 4.743709 4.700345 5.185968 4.780284 5.017617 5.588287 5.643926 4.891580 6.105192 6.594934 5.742062 5.384121 6.820554 2.165407 8.006009 1.101517 9.066287 4.311477 6.280067 5.285985 5.876138 3.716698 5.343613 5.747142 6.260380 5.012437 6.621348 7.399805 6.420745 5.843102 7.758373 1.783620 0.000000 3.316044 7.814573 2.651682 9.187939 4.591587 6.628317 5.233747 6.046422 5.678415 5.844365 5.085341 6.287625 6.476747 6.227805 4.736791 7.499224 7.669725 5.949281 5.212961 8.124636 2.149476 8.982258 1.099984 10.126378 4.593766 7.164829 5.222731 6.306751 5.052313 6.800657 6.365406 7.030333 4.511622 8.126447 8.391767 6.591661 5.366990 9.126602 1.792656 1.809766 0.000000 7.471540 2.435229 9.345257 3.337638 7.341052 3.931344 6.839415 4.622634 6.895497 4.711067 6.092181 5.708500 7.981038 4.486394 7.038424 5.867619 8.090104 5.720814 6.893933 7.118952 8.567421 2.171744 8.892500 1.099467 8.412516 4.354286 7.820535 6.468876 5.267817 4.042133 8.917431 3.590911 8.079463 5.221064 9.080759 5.938343 7.852901 7.487225 8.359093 8.779213 9.961823 0.000000 8.037930 3.077434 9.596626 2.851436 7.756871 4.382878 6.905385 5.528517 7.548368 4.800664 6.064498 6.585828 8.645404 4.432338 6.831112 6.938527 8.909502 5.451488 6.581322 8.121409 9.000334 2.146106 9.446363 1.104850 8.770443 4.597652 7.735791 6.464050 6.138325 5.252742 9.463779 3.655133 7.840190 6.484053 9.878452 5.588279 7.448303 8.578604 8.834057 9.534404 10.462967 1.797676 0.000000 8.235185 3.202031 9.994456 2.750915 7.778485 4.501186 7.130972 5.413180 7.240826 5.406824 6.625259 6.168285 8.138145 5.446070 7.653034 6.171668 8.134418 6.669812 7.683457 7.209240 9.377583 2.149260 9.945398 1.102829 8.765363 4.479374 8.039981 6.504739 6.259338 4.999552 9.036379 4.754175 8.607832 5.602809 9.020743 6.994480 8.652757 7.482875 9.498275 9.908369 11.009062 1.806198 1.777309 0.000000 C20H20O4 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 0 304.2115999999998 AuxInfo=1/0/N:23,24,20,19,17,18,15,16,13,14,7,8,21,22,11,12,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44OOO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s5;s6;s7s10;s8s9;s9;s10;s11;s12;s13;s14;s15s18;s16s17;s1s3;s2s4;s21;s22;s5;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2664731 0.2390303 0.1440058 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= 17020 NPrTT= 87300 LenC2= 15098 LenP2D= 47750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.82D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 273 273 273 273 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1073.21587681998 -1073.12310302978 0.092773790203 -1073.43541085055 -0.312307820770 -1073.55150371071 -0.116092860160 -1073.65430903216 -0.102805321451 -1073.66502459042 -0.010715558258 -1073.66543887961 -0.000414289192 -1073.66561910604 -0.000180226424 -1073.66563822580 -0.000019119767 -1073.66559983018 0.000038395628 -1073.66560505079 -0.000005220613 -1073.66559981603 0.000005234756 -1073.66560624272 -0.000006426687 -1073.66560649086 -0.000000248141 -1073.66560649971 -0.000000008854 -1073.66560649988 -0.000000000169 -1073.66560649990 -0.000000000013 -1073.66560649991 -0.000000000018 -1073.66560650 18 1.068407973055e+03 -6.641207728647e+03 2.430470638891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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= 402652460 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= 790000000 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= 1.67D-14 1.00D-09 XBig12= 4.40D+02 5.73D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.16D+02 2.89D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.41D-01 5.91D-02. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.34D-04 1.14D-03. 96 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.68D-08 1.23D-05. 7 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.88D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.48D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 634 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.911 -2.554 270.793 -31.743 -6.851 161.291 386.519 -17.345 465.931 -108.276 -10.909 337.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8773.500S 2018-03-12T21:01:48.000+01:00 -18.80705 -18.80451 -18.76169 -18.76101 -10.03275 -10.03143 -9.97054 -9.96671 -9.92286 -9.92132 -9.91849 -9.91706 -9.91245 -9.91222 -9.91128 -9.91115 -9.90948 -9.90937 -9.90746 -9.90680 -9.90577 -9.90424 -9.90397 -9.90333 -1.00732 -1.00614 -0.93252 -0.92942 -0.79432 -0.78333 -0.73429 -0.73079 -0.69843 -0.69432 -0.68336 -0.68136 -0.65678 -0.63675 -0.60414 -0.58218 -0.55730 -0.54425 -0.53277 -0.53057 -0.50078 -0.49259 -0.46369 -0.45675 -0.44435 -0.43920 -0.42916 -0.42469 -0.42301 -0.41414 -0.41203 -0.40538 -0.39938 -0.39664 -0.38480 -0.38302 -0.37814 -0.37395 -0.36936 -0.36424 -0.35724 -0.35682 -0.34694 -0.33702 -0.33035 -0.32628 -0.32250 -0.31796 -0.31233 -0.31132 -0.30593 -0.29701 -0.28903 -0.28562 -0.26007 -0.25719 -0.23471 -0.23064 -0.22795 -0.22485 -0.22339 -0.21605 -0.05525 -0.04830 -0.04682 -0.04252 -0.03746 -0.03572 0.04340 0.05225 0.08282 0.08588 0.08803 0.09467 0.09644 0.10239 0.10788 0.11344 0.11737 0.12092 0.12367 0.12937 0.13110 0.13540 0.13747 0.14292 0.14655 0.14993 0.15174 0.15544 0.15970 0.16085 0.16618 0.17730 0.17852 0.18214 0.18767 0.19283 0.20650 0.21200 0.22295 0.22477 0.22962 0.23477 0.24167 0.24533 0.24884 0.25209 0.25557 0.25862 0.27390 0.27765 0.27885 0.28077 0.29063 0.29412 0.30386 0.31228 0.31630 0.32230 0.32301 0.33110 0.33733 0.34053 0.34362 0.35418 0.35809 0.36061 0.37048 0.37433 0.37607 0.38055 0.38251 0.38647 0.39154 0.39272 0.39857 0.40590 0.40987 0.41373 0.41943 0.42237 0.42792 0.43447 0.44604 0.45449 0.46793 0.47320 0.48375 0.48584 0.49182 0.50154 0.50440 0.50775 0.52395 0.52577 0.53779 0.54342 0.55540 0.56480 0.58312 0.58820 0.59590 0.61317 0.62051 0.62434 0.63240 0.63505 0.64140 0.65468 0.67236 0.67827 0.68240 0.70432 0.72123 0.73761 0.76109 0.77234 0.79876 0.80158 0.81757 0.82542 0.83736 0.84444 0.85434 0.87389 0.88503 0.89636 0.90286 0.90822 0.92187 0.92547 0.94156 0.95786 0.95982 0.97100 0.98689 1.00730 1.02646 1.03645 1.04198 1.05331 1.05839 1.06251 1.07335 1.08070 1.09593 1.10687 1.11933 1.14906 1.15507 1.17206 1.18381 1.20068 1.20783 1.22721 1.23652 1.25719 1.26595 1.29209 1.29922 1.31289 1.34605 1.35952 1.44577 1.45627 1.50824 1.52416 1.65693 1.67148 1.76451 1.81080 22.29613 22.35721 22.37658 22.39845 22.52161 22.54711 22.57665 22.59023 22.60044 22.60976 22.62385 22.63768 22.65546 22.68499 22.69157 22.69657 22.71519 22.72794 22.79168 22.80872 41.52174 41.52849 41.53397 41.54199 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.276689 -0.301010 -0.259327 -0.235408 -0.219702 -0.127823 -0.695711 -0.668828 0.401253 0.291253 0.397087 0.362575 -0.470832 -0.378865 -0.417930 -0.424661 -0.239191 -0.245067 -0.259424 -0.239363 0.310750 0.293978 -0.763213 -0.768446 0.266068 0.243227 0.253659 0.242624 0.268785 0.243335 0.240486 0.257687 0.258351 0.239128 0.231958 0.227241 0.230435 0.230498 0.258588 0.248398 0.244432 0.251074 0.249450 0.249170 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.276689 -0.301010 -0.259327 -0.235408 0.046366 0.115404 -0.199428 -0.156709 0.401253 0.291253 0.397087 0.362575 -0.230346 -0.121178 -0.159579 -0.185533 -0.007233 -0.017827 -0.028989 -0.008865 0.310750 0.293978 -0.011795 -0.018752 0.00000 -3.58007780e-01 2.58161102e-01 1.13422784e+00 2.26910718e+02 -2.55413990e+00 2.70793322e+02 -3.17426774e+01 -6.85062609e+00 1.61290809e+02 -10.0044 -3.2000 -0.0004 0.0003 0.0006 5.1900 9.7094 32.6977 34.5786 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 -4.0519 32.6703 34.4866 47.9266 55.9618 64.3449 69.5092 74.3641 81.6157 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