Gaussian 09 GINC-KIMIK2064 CBGUSER 000228386 EM64L-G09RevD.01 6-Jan-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 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,18,21,19,20,13,14,22,23,10,15,11,12,7,8,16,17,6,9,5,24,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:46OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s7;s8;s9;s1s11;s2s12;s10;s13;s14;s15s18;s16s19;s17s20;s3s4s9;s1;s2;s5;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s3;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15236.inp" -scrdir="/scratch/" chk=000228386.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 000228386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 23 25 25 25 26 26 26 16 25 17 26 24 40 24 6 7 8 27 9 10 11 13 12 14 15 24 18 28 16 29 17 30 19 31 20 32 21 33 22 23 21 34 22 35 23 36 37 38 39 41 42 43 44 45 46 1.3769 1.4489 1.3782 1.4477 1.3824 0.9954 1.215 1.5167 1.5214 1.5163 1.1384 1.4104 1.4078 1.4029 1.3997 1.3958 1.4087 1.4116 1.4738 1.3921 1.0923 1.3981 1.0904 1.4091 1.0883 1.402 1.087 1.3937 1.0892 1.3902 1.095 1.411 1.3991 1.4021 1.091 1.3905 1.0903 1.3996 1.0907 1.0886 1.0861 1.0828 1.0941 1.094 1.0971 1.0978 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 24 6 6 6 7 7 8 5 5 9 5 5 11 5 5 12 6 6 15 6 6 18 7 7 16 8 8 17 7 7 19 8 8 20 9 9 21 1 1 11 2 2 12 10 10 21 13 13 22 14 14 23 15 15 18 16 16 19 17 17 20 3 3 4 1 1 1 41 41 42 2 2 2 44 44 45 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 40 7 8 27 8 27 27 9 10 10 11 13 13 12 14 14 15 24 24 18 28 28 16 29 29 17 30 30 19 31 31 20 32 32 21 33 33 11 22 22 12 23 23 21 34 34 22 35 35 23 36 36 18 37 37 19 38 38 20 39 39 4 9 9 41 42 43 42 43 43 44 45 46 45 46 46 117.791 117.8799 111.9262 107.1943 114.1165 109.4488 114.3952 107.5974 103.8263 122.3865 118.9621 118.6405 118.1148 121.4958 120.3793 120.3009 119.9594 119.6057 119.8179 122.1762 118.0033 121.085 119.0952 119.8197 118.5317 119.7198 121.7467 118.9301 122.271 118.798 119.9662 120.2447 119.7872 120.3312 120.0041 119.6646 120.7434 119.088 120.1686 125.2757 112.7545 121.9697 112.3491 125.4796 122.1713 120.1753 119.96 119.8647 120.9088 119.4729 119.6183 121.1661 119.6062 119.2276 119.5362 120.3126 120.1512 118.244 119.6805 122.0754 117.7856 121.9777 120.2361 117.533 111.4656 131.0007 110.2809 110.3208 101.8233 111.6672 111.1607 111.1812 101.7901 110.3438 110.3283 110.9773 111.0247 111.9396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 16 16 16 26 26 17 17 17 40 40 7 7 8 8 27 27 6 6 8 8 27 27 6 6 7 7 27 27 5 5 10 10 5 5 9 9 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 24 24 6 6 15 15 6 6 28 28 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 9 9 33 33 1 1 11 11 2 2 12 12 10 10 34 34 13 13 35 35 14 14 36 36 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 19 19 19 19 20 20 20 20 16 16 25 25 25 17 17 26 26 26 24 24 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 24 24 24 24 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 23 11 22 41 42 43 12 23 44 45 46 4 9 9 10 9 10 9 10 11 13 11 13 11 13 12 14 12 14 12 14 15 24 15 24 18 28 18 28 16 29 16 29 19 31 19 31 17 30 17 30 20 32 20 32 21 33 21 33 3 4 3 4 21 34 21 34 1 22 1 22 2 23 2 23 22 35 22 35 23 36 23 36 18 37 18 37 19 38 19 38 20 39 20 39 15 37 15 37 16 38 16 38 17 39 17 39 0.3597 -179.6516 62.0178 -61.8023 -179.9128 -178.8924 1.1992 179.4403 61.5722 -62.6439 -0.3387 179.9423 -100.3384 78.4481 131.911 -49.3024 16.0778 -165.1357 98.2533 -80.5915 -134.1589 46.9963 -19.3791 161.776 -29.2664 154.9576 -153.2296 30.9944 89.8029 -85.9731 179.2802 -0.1144 0.4899 -178.9047 -179.1019 1.0357 -0.2694 179.8682 -179.038 0.4849 -0.1797 179.3432 178.9621 -1.5413 0.1431 179.6397 -176.9078 2.737 -1.1168 178.5279 176.8613 -3.0187 1.0558 -178.8242 -0.3686 179.6163 179.051 -0.9641 -168.6375 11.6927 11.9575 -167.7124 -0.0827 179.9188 179.7787 -0.2198 -179.9179 0.0943 0.5693 -179.4184 -179.4625 0.4494 0.8803 -179.2078 -0.016 179.9695 -179.5149 0.4706 -0.2969 179.8016 179.5835 -0.318 0.0133 -179.9238 -179.9715 0.0914 -179.9602 -0.0179 0.029 179.9712 -179.8026 -0.0806 0.2975 -179.9805 0.2126 -179.8502 -179.7888 0.1483 -0.0687 179.9905 179.9459 0.0051 -0.3729 179.9 179.5289 -0.1981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16561 LenP2D= 51646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.37D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00373 0.00933 0.01016 0.01047 0.01100 0.01492 0.01592 0.01756 0.01891 0.01918 0.01952 0.01980 0.02000 0.02020 0.02026 0.02038 0.02042 0.02050 0.02051 0.02077 0.02082 0.02090 0.02093 0.02095 0.02113 0.02117 0.02120 0.02126 0.02132 0.02137 0.02151 0.02157 0.02172 0.02200 0.02631 0.05346 0.06029 0.06458 0.07631 0.09908 0.09927 0.10584 0.10590 0.14266 0.15763 0.15959 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16012 0.16018 0.16024 0.16054 0.16090 0.16148 0.16510 0.20473 0.21148 0.21662 0.22003 0.22031 0.22108 0.22560 0.23297 0.23481 0.23536 0.24178 0.24256 0.24469 0.24998 0.25042 0.25570 0.25765 0.27738 0.30014 0.30076 0.30492 0.30911 0.31539 0.33177 0.33934 0.34014 0.34140 0.34349 0.34364 0.34395 0.34434 0.34560 0.34710 0.34747 0.34798 0.34812 0.34916 0.35004 0.35052 0.35266 0.35285 0.35736 0.35929 0.38223 0.38488 0.39357 0.40987 0.41134 0.41283 0.41799 0.41977 0.43559 0.44347 0.44720 0.45064 0.45341 0.45391 0.45805 0.46040 0.46147 0.46434 0.46782 0.47717 0.48346 0.48879 0.49654 0.51285 0.69731 0.86407 RFO step: Lambda=-1.22385796D-08. 1 2 0.00034225 0.00000005 0.00000006 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.65500 2.76925 2.65845 2.76562 2.65937 1.88056 2.38165 2.91229 2.91816 2.91431 2.08563 2.70740 2.68221 2.68079 2.67482 2.66688 2.69095 2.69586 2.81567 2.66017 2.06821 2.67418 2.06809 2.67848 2.06747 2.67364 2.06956 2.65956 2.06841 2.65415 2.06505 2.67809 2.67290 2.67380 2.07045 2.66033 2.07095 2.67414 2.07114 2.06912 2.06774 2.06718 2.09237 2.09248 2.07881 2.07874 2.09334 2.09351 2.04900 2.04884 1.88637 1.89686 1.98420 1.87816 1.99631 1.85148 1.84788 2.16435 2.06697 2.05187 2.05829 2.13879 2.08507 2.12529 2.08485 2.06775 2.09524 2.14219 2.04546 2.13117 2.06923 2.08278 2.09567 2.06719 2.12032 2.10870 2.12139 2.05309 2.09374 2.09646 2.09263 2.10184 2.08876 2.09258 2.11309 2.06772 2.10235 2.16789 2.01246 2.10283 2.00415 2.17241 2.10662 2.09400 2.09041 2.09877 2.11023 2.09035 2.08260 2.11612 2.08714 2.07993 2.08081 2.09739 2.10499 2.07881 2.07636 2.12800 2.06523 2.12323 2.09472 2.08575 1.95975 2.23746 1.94392 1.94388 1.83475 1.90704 1.91649 1.91671 1.83544 1.94418 1.94417 1.91423 1.91415 1.91034 -0.00299 3.14092 1.06868 -1.06512 -3.13994 -3.13034 0.00692 3.13832 1.06590 -1.07254 0.00635 -3.11395 -1.91937 1.22561 2.11895 -1.01925 0.07841 -3.05979 1.55653 -1.53581 -2.48860 0.70224 -0.45861 2.73223 -0.37381 2.87991 -2.56683 0.68689 1.68429 -1.34517 -3.12244 0.04597 0.01579 -3.09898 3.13857 0.00064 0.00014 -3.13779 -3.09040 0.04731 0.00351 3.14122 3.08863 -0.08175 -0.00299 3.10981 -3.04712 0.09298 -0.01660 3.12351 3.04623 -0.09581 0.01307 -3.12897 -0.02053 3.12830 3.09570 -0.03865 -2.83085 0.33432 0.33684 -2.78117 -0.01189 3.13421 3.12601 -0.01107 -3.13849 0.00067 0.00711 -3.13692 -3.13677 0.00897 0.00625 -3.13119 -0.00174 3.13726 -3.11461 0.02439 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0.00003 -0.00001 -0.00004 -0.00003 0.00004 0.00003 0.00003 -0.00004 -0.00004 -0.00001 -0.00014 -0.00015 0.00014 0.00012 0.00012 0.00000 0.00001 0.00003 0.00004 0.00001 0.00000 -0.00002 0.00019 0.00022 0.00017 0.00019 0.00020 0.00022 0.00029 0.00022 0.00031 0.00024 0.00030 0.00023 -0.00015 -0.00021 -0.00014 -0.00021 -0.00016 -0.00022 -0.00002 -0.00011 -0.00004 -0.00014 0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00007 0.00003 0.00000 0.00002 0.00007 -0.00005 0.00000 -0.00004 -0.00008 0.00003 -0.00001 0.00004 0.00008 -0.00002 0.00002 0.00003 0.00001 0.00012 0.00009 -0.00041 -0.00043 -0.00049 -0.00052 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00006 0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 2.65503 2.76920 2.65850 2.76556 2.65932 1.88054 2.38173 2.91232 2.91819 2.91430 2.08564 2.70744 2.68220 2.68078 2.67485 2.66692 2.69094 2.69590 2.81559 2.66018 2.06821 2.67418 2.06808 2.67848 2.06746 2.67363 2.06956 2.65957 2.06842 2.65414 2.06505 2.67808 2.67289 2.67380 2.07045 2.66036 2.07095 2.67415 2.07114 2.06912 2.06773 2.06718 2.09238 2.09248 2.07882 2.07875 2.09335 2.09352 2.04899 2.04884 1.88636 1.89683 1.98421 1.87816 1.99634 1.85150 1.84785 2.16432 2.06697 2.05189 2.05836 2.13873 2.08506 2.12526 2.08489 2.06774 2.09519 2.14223 2.04547 2.13117 2.06924 2.08277 2.09565 2.06722 2.12031 2.10867 2.12142 2.05310 2.09375 2.09642 2.09265 2.10187 2.08877 2.09255 2.11312 2.06771 2.10233 2.16782 2.01248 2.10288 2.00416 2.17235 2.10667 2.09400 2.09041 2.09877 2.11023 2.09037 2.08259 2.11611 2.08712 2.07996 2.08081 2.09739 2.10498 2.07878 2.07639 2.12799 2.06521 2.12321 2.09476 2.08575 1.95977 2.23743 1.94394 1.94390 1.83478 1.90703 1.91645 1.91669 1.83548 1.94421 1.94420 1.91418 1.91411 1.91033 -0.00313 3.14077 1.06882 -1.06500 -3.13981 -3.13034 0.00693 3.13834 1.06594 -1.07254 0.00635 -3.11397 -1.91918 1.22582 2.11912 -1.01906 0.07861 -3.05957 1.55682 -1.53559 -2.48829 0.70248 -0.45832 2.73246 -0.37396 2.87970 -2.56697 0.68669 1.68413 -1.34540 -3.12246 0.04586 0.01575 -3.09912 3.13858 0.00063 0.00018 -3.13777 -3.09043 0.04724 0.00354 3.14122 3.08864 -0.08168 -0.00305 3.10981 -3.04716 0.09290 -0.01657 3.12350 3.04627 -0.09572 0.01305 -3.12895 -0.02050 3.12831 3.09582 -0.03856 -2.83126 0.33390 0.33635 -2.78168 -0.01190 3.13420 3.12602 -0.01107 -3.13850 0.00068 0.00714 -3.13687 -3.13679 0.00896 0.00627 -3.13117 -0.00170 3.13730 -3.11463 0.02437 -0.00183 3.14093 3.14017 -0.00026 0.00866 -3.13078 -3.14029 0.00345 3.13401 -0.00084 -0.00537 -3.14022 -3.13452 0.00370 0.00250 3.14072 0.00739 -3.13637 -3.13873 0.00070 0.00589 3.14053 -3.13312 0.00152 -0.00601 3.13890 3.13443 -0.00385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000006 0.001675 0.000342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.523076e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 23 25 25 25 26 26 26 16 25 17 26 24 40 24 6 7 8 27 9 10 11 13 12 14 15 24 18 28 16 29 17 30 19 31 20 32 21 33 22 23 21 34 22 35 23 36 37 38 39 41 42 43 44 45 46 1.405 1.4654 1.4068 1.4635 1.4073 0.9952 1.2603 1.5411 1.5442 1.5422 1.1037 1.4327 1.4194 1.4186 1.4155 1.4113 1.424 1.4266 1.49 1.4077 1.0945 1.4151 1.0944 1.4174 1.0941 1.4148 1.0952 1.4074 1.0946 1.4045 1.0928 1.4172 1.4144 1.4149 1.0956 1.4078 1.0959 1.4151 1.096 1.0949 1.0942 1.0939 1.1072 1.1073 1.1001 1.1 1.1077 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 17 24 6 6 6 7 7 8 5 5 9 5 5 11 5 5 12 6 6 15 6 6 18 7 7 16 8 8 17 7 7 19 8 8 20 9 9 21 1 1 11 2 2 12 10 10 21 13 13 22 14 14 23 15 15 18 16 16 19 17 17 20 3 3 4 1 1 1 41 41 42 2 2 2 44 44 45 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 40 7 8 27 8 27 27 9 10 10 11 13 13 12 14 14 15 24 24 18 28 28 16 29 29 17 30 30 19 31 31 20 32 32 21 33 33 11 22 22 12 23 23 21 34 34 22 35 35 23 36 36 18 37 37 19 38 38 20 39 39 4 9 9 41 42 43 42 43 43 44 45 46 45 46 46 117.3993 117.3897 108.0808 108.6823 113.6861 107.6109 114.3802 106.0819 105.8759 124.0079 118.4285 117.5632 117.9311 122.5439 119.4656 121.7701 119.4533 118.4732 120.0482 122.7386 117.1963 122.107 118.5583 119.3344 120.073 118.4411 121.4856 120.8198 121.5468 117.6334 119.9624 120.1181 119.8989 120.4268 119.6771 119.8961 121.0713 118.4718 120.4555 124.2107 115.3056 120.4836 114.8295 124.4699 120.7002 119.9775 119.7716 120.2504 120.9074 119.7682 119.3243 121.2445 119.5844 119.1711 119.2215 120.1714 120.607 119.107 118.9664 121.9254 118.3292 121.652 120.0186 119.5045 112.2852 128.197 111.3785 111.3761 105.1233 109.2655 109.8065 109.8197 105.163 111.3934 111.3929 109.6771 109.6728 109.4545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 16 16 16 26 26 17 17 17 40 40 7 7 8 8 27 27 6 6 8 8 27 27 6 6 7 7 27 27 5 5 10 10 5 5 9 9 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 24 24 6 6 15 15 6 6 28 28 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 9 9 33 33 1 1 11 11 2 2 12 12 10 10 34 34 13 13 35 35 14 14 36 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 19 19 19 19 20 20 20 16 16 25 25 25 17 17 26 26 26 24 24 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 24 24 24 24 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 11 22 41 42 43 12 23 44 45 46 4 9 9 10 9 10 9 10 11 13 11 13 11 13 12 14 12 14 12 14 15 24 15 24 18 28 18 28 16 29 16 29 19 31 19 31 17 30 17 30 20 32 20 32 21 33 21 33 3 4 3 4 21 34 21 34 1 22 1 22 2 23 2 23 22 35 22 35 23 36 23 36 18 37 18 37 19 38 19 38 20 39 20 39 15 37 15 37 16 38 16 38 17 39 17 -0.1715 179.9613 61.2307 -61.0267 -179.9052 -179.3553 0.3964 179.8122 61.0713 -61.4523 0.3638 -178.4163 -109.972 70.2221 121.407 -58.399 4.4927 -175.3133 89.1828 -87.9957 -142.5863 40.2352 -26.2765 156.545 -21.4177 165.0067 -147.0684 39.356 96.5028 -77.0728 -178.9027 2.634 0.9048 -177.5585 179.8268 0.0367 0.0082 -179.7819 -177.0671 2.7104 0.2011 179.9786 176.9653 -4.6842 -0.1715 178.179 -174.5874 5.3276 -0.9509 178.964 174.5363 -5.4893 0.7488 -179.2768 -1.1764 179.2386 177.3703 -2.2146 -162.1957 19.1553 19.2998 -159.3492 -0.6813 179.577 179.1072 -0.6345 -179.8221 0.0385 0.4073 -179.7321 -179.7238 0.5142 0.358 -179.404 -0.0998 179.7517 -178.454 1.3976 -0.105 179.9618 179.9207 -0.0126 0.4967 -179.3772 -179.9266 0.1995 179.5663 -0.0479 -0.3062 -179.9204 -179.5948 0.2118 0.1432 179.9498 0.4237 -179.703 -179.8358 0.0375 0.3374 179.9397 -179.5148 0.0875 -0.3445 179.8456 179.589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 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0.81407 0.74833 0.55857 0.90287 0.83562 0.90519 0.15319 0.21405 0.08880 1.17426 0.81410 0.74360 0.53462 0.94137 0.89553 0.82675 0.14701 0.07391 0.26446 1.17455 0.81370 0.80556 0.22616 0.75164 0.84990 0.87602 0.16340 0.10543 0.12947 1.17432 0.81428 0.75165 0.68107 0.97188 0.97652 0.70357 0.21082 0.19707 0.05869 1.17432 0.81427 0.75144 0.67888 0.70584 0.97905 0.96771 0.06546 0.21835 0.18392 0.49270 0.21640 0.51672 0.22897 0.51186 0.18383 0.51426 0.20394 0.52084 0.23631 0.51733 0.21749 0.51108 0.20851 0.51821 0.24592 0.51978 0.25371 0.51940 0.25628 0.51837 0.24405 0.51525 0.22881 0.52023 0.23172 0.47000 0.14714 0.51688 0.25697 0.51691 0.25752 0.51505 0.24482 0.51451 0.24302 0.51705 0.26081 0.51736 0.26167 -1.5468 1.3692 0.7434 2.1954 -130.4879 -145.8149 -138.3707 3.9843 14.0918 -2.1865 7.7366 -7.5904 -0.1462 3.9843 14.0918 -2.1865 -120.0065 99.8552 24.3776 18.8283 9.6618 24.0156 54.5413 28.4714 -6.2496 -8.6864 -5836.1457 -3622.9300 -1627.9809 418.7211 -31.7171 548.8715 -487.8978 -180.6461 -293.8182 -1781.0238 -1409.7680 -915.5968 -160.0413 -12.6193 128.4073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,18,21,19,20,13,14,22,23,10,15,11,12,7,8,16,17,6,9,5,24,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:46OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s7;s8;s9;s1s11;s2s12;s10;s13;s14;s15s18;s16s19;s17s20;s3s4s9;s1;s2;s5;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s3;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.909782 0.000000 6.992629 7.168949 0.000000 5.129818 6.850710 2.305600 0.000000 5.031525 4.956852 4.451610 2.987234 0.000000 5.631313 5.094643 3.737310 3.073274 1.541117 0.000000 3.769925 6.194273 5.417386 3.687370 1.544223 2.506846 0.000000 6.240013 3.694989 5.465919 4.166072 1.542186 2.581265 2.594043 0.000000 6.011167 5.828797 2.406406 2.476057 2.626311 1.432696 3.575795 3.731809 0.000000 6.317769 5.036162 4.827842 4.467271 2.544077 1.419366 3.132782 3.122505 2.439088 0.000000 2.492419 7.438867 5.325578 3.382791 2.539552 3.309507 1.418611 3.799537 3.935280 4.141872 0.000000 7.541972 2.379638 5.565970 4.800851 2.581045 2.951906 3.846113 1.411254 3.914818 3.205688 5.063579 0.000000 4.226327 6.391810 6.687327 5.088102 2.596108 3.356985 1.415451 3.081346 4.621372 3.413750 2.447735 4.235687 0.000000 6.316417 4.219397 6.631202 5.024093 2.562371 3.885620 3.018628 1.423990 5.041684 4.376773 4.111367 2.436295 3.212046 0.000000 6.980077 6.401286 2.710344 3.671142 3.919884 2.476814 4.756969 4.894460 1.426586 2.803975 5.111165 4.816124 5.614681 6.269067 0.000000 1.404965 8.637517 6.533022 4.643615 3.850570 4.532108 2.454983 4.983909 5.165949 5.123367 1.415117 6.286538 2.824005 5.084219 6.198483 0.000000 8.692703 1.406793 6.783532 6.044719 3.882960 4.364747 5.013568 2.459735 5.294491 4.472971 6.258862 1.417390 5.204872 2.816608 6.124390 7.417945 0.000000 7.226223 5.705657 4.988419 5.218077 3.861060 2.473894 4.422674 4.447897 2.831576 1.407701 5.256694 4.269307 4.661339 5.744353 2.432070 6.145282 5.440286 0.000000 3.681623 7.757667 7.677548 5.993568 3.886202 4.565437 2.450630 4.461793 5.702361 4.556808 2.819895 5.643175 1.414828 4.390923 6.617017 2.435419 6.556481 5.646263 0.000000 7.647005 3.754032 7.669682 6.212124 3.860282 5.032641 4.402751 2.457304 6.162966 5.365416 5.508775 2.809723 4.406855 1.407376 7.310794 6.424171 2.429558 6.651585 5.511905 0.000000 7.533777 6.358016 4.106891 4.900155 4.408715 2.869205 5.106967 5.194531 2.464956 2.444182 5.676909 4.976077 5.639915 6.572696 1.404515 6.632332 6.199524 1.414914 6.600195 7.530969 0.000000 2.384222 8.784684 7.623042 5.824614 4.387343 5.057443 2.844920 5.261159 5.942044 5.303750 2.458801 6.537711 2.455554 5.209631 6.881415 1.417186 7.553928 6.321460 1.407784 6.434311 7.052751 0.000000 8.754465 2.496412 7.759059 6.674512 4.401032 5.249240 5.255482 2.862590 6.291972 5.426796 6.461600 2.461041 5.291477 2.459515 7.272168 7.492928 1.414438 6.543178 6.514811 1.415093 7.392632 7.524333 0.000000 5.852227 6.498355 1.407276 1.260314 3.101091 2.565463 4.016664 4.250984 1.489987 3.832454 3.981977 4.587495 5.308980 5.377603 2.489613 5.251752 5.892971 4.318979 6.311563 6.515062 3.796252 6.300258 6.758032 0.000000 1.465424 10.128906 6.283659 4.467521 5.221747 5.750031 4.296214 6.530520 5.811439 6.676444 2.877944 7.767981 5.123739 6.721656 6.788009 2.452821 8.964497 7.522597 4.887225 8.066810 7.579226 3.725279 9.112016 5.312786 0.000000 11.144752 1.463502 8.528777 8.184341 6.286323 6.536267 7.448350 4.909814 7.284219 6.440255 8.706367 3.720641 7.538129 5.127440 7.846726 9.861945 2.452591 7.086163 8.851995 4.296984 7.767533 9.934267 2.883693 7.895514 11.396884 0.000000 4.951295 5.364631 3.914295 2.132195 1.103667 2.149960 2.132353 2.127823 2.681221 3.433391 2.575716 3.090024 3.418958 2.923850 4.099964 3.979009 4.309248 4.620666 4.565962 4.180905 4.891902 4.800959 4.766237 2.579897 4.853064 6.659140 0.000000 6.397809 4.843187 5.817338 5.180057 2.705084 2.167409 3.026996 2.914882 3.430416 1.094452 4.247492 3.079649 2.871017 3.950155 3.898353 5.090760 4.171943 2.165410 4.019413 4.842656 3.431915 5.003916 4.954883 4.724176 6.960654 6.147977 3.762894 0.000000 2.786027 7.576268 4.543681 2.480210 2.693867 3.355284 2.165391 4.053167 3.608643 4.457989 1.094387 5.223270 3.430084 4.484769 4.836573 2.194982 6.457415 5.484722 3.914104 5.866820 5.650420 3.458683 6.745853 3.274380 2.574796 8.871423 2.301552 4.784390 0.000000 7.826310 2.534300 4.966509 4.646370 2.823049 2.600991 4.201077 2.191853 3.322579 2.752576 5.344348 1.094059 4.692711 3.443706 3.993916 6.611788 2.155095 3.550662 6.098688 3.902980 4.104052 6.939214 3.432574 4.155332 7.967579 3.994986 3.313402 2.922640 5.408072 0.000000 5.320675 5.666361 7.074305 5.654538 2.819535 3.480229 2.181416 2.800822 4.877060 3.234345 3.442721 3.729857 1.095166 2.917116 5.781821 3.918874 4.533476 4.478753 2.178499 3.888320 5.629586 3.443265 4.614770 5.735165 6.197584 6.741034 3.797057 2.411046 4.334972 4.244150 0.000000 5.513245 5.313732 6.895536 5.019356 2.754401 4.232919 2.687162 2.183850 5.363978 4.815963 3.548558 3.430090 2.852182 1.094558 6.662725 4.343055 3.911130 6.221901 3.796218 2.171262 7.032664 4.456907 3.446713 5.569573 5.988954 6.199131 2.996012 4.388835 4.008478 4.357103 2.856437 0.000000 7.502063 7.156720 2.299017 3.880923 4.793910 3.456151 5.637346 5.798794 2.171562 3.896598 5.810061 5.690625 6.591842 7.158622 1.092776 6.878225 6.961516 3.428802 7.546347 8.193460 2.173185 7.682309 8.130913 2.654058 7.124708 8.575585 4.783345 4.990988 5.374071 4.837257 6.824835 7.531999 0.000000 7.910677 6.023437 6.051316 6.297973 4.715169 3.458295 5.134983 5.125123 3.927126 2.171107 6.042581 4.857875 5.102112 6.332915 3.428484 6.796848 5.868881 1.095636 5.979989 7.129822 2.182739 6.773523 6.947041 5.414430 8.341588 7.306383 5.573313 2.487934 6.394107 4.182757 4.773012 6.834326 4.341294 0.000000 4.549644 8.145349 8.668670 7.052164 4.770449 5.384702 3.442173 5.129908 6.591736 5.146233 3.915784 6.208341 2.177697 4.946900 7.414792 3.427756 6.981874 6.153251 1.095899 5.886675 7.232323 2.166568 6.853748 7.311850 5.851495 9.144650 5.537035 4.442290 5.009979 6.696697 2.504950 4.402555 8.384264 6.309154 0.000000 7.956061 4.657066 8.596347 6.990123 4.729294 6.005288 5.041960 3.447268 7.145718 6.346945 6.033858 3.905701 4.925452 2.169097 8.336446 6.795054 3.422854 7.659847 5.836772 1.095998 8.570151 6.716706 2.171547 7.417135 8.432163 4.958647 4.980853 5.760699 6.435509 4.998929 4.457459 2.494039 9.215457 8.108937 6.116062 0.000000 8.405136 7.092409 4.721371 5.821742 5.503519 3.964132 6.162679 6.251773 3.456037 3.439901 6.684437 5.935885 6.633078 7.633758 2.171945 7.567888 7.084163 2.185961 7.522289 8.546827 1.094930 7.956619 8.327575 4.660903 8.430362 8.450851 5.969400 4.339795 6.644124 5.003661 6.597028 8.114347 2.508716 2.524357 8.096982 9.595332 0.000000 2.566785 9.826182 8.562112 6.774755 5.480821 6.107964 3.938889 6.332104 6.944114 6.288787 3.441036 7.607863 3.457155 6.200455 7.818169 2.169719 8.589148 7.224320 2.192785 7.367721 7.947783 1.094202 8.497893 7.275504 4.028789 10.945978 5.866566 5.963666 4.353604 8.016459 4.359998 5.392091 8.585405 7.603979 2.523275 7.557355 8.796703 0.000000 9.759952 2.794051 8.730667 7.700508 5.494414 6.317108 6.315594 3.956401 7.334450 6.430740 7.513779 3.460892 6.271597 3.445728 8.268947 8.504968 2.195709 7.485094 7.434894 2.178982 8.346705 8.478165 1.093905 7.785285 10.133579 2.587397 5.830563 5.919367 7.803965 4.341526 5.541706 4.341954 9.109623 7.815652 7.686001 2.496586 9.240449 9.416183 0.000000 7.078408 7.766144 0.995150 2.341697 4.964823 4.491463 5.863938 5.972447 3.256830 5.685720 5.598628 6.164945 7.208066 7.011856 3.688952 6.769225 7.328429 5.942724 8.143572 8.041969 5.090519 7.966065 8.204469 1.959600 6.194440 9.075563 4.244252 6.629905 4.684477 5.671702 7.671409 7.194742 3.230827 7.015808 9.177127 8.903520 5.693589 8.872912 9.155947 0.000000 2.134568 9.722468 6.119354 4.095541 4.973455 5.715269 4.214026 6.158827 5.796082 6.785196 2.861895 7.411495 5.170895 6.234722 6.921339 2.776547 8.529413 7.749781 5.113805 7.521705 7.816383 4.094725 8.593646 5.128434 1.107236 10.934003 4.432335 7.054812 2.367118 7.694057 6.195780 5.481214 7.258851 8.629073 6.116565 7.835688 8.733063 4.526662 9.581530 5.932079 0.000000 2.134582 9.853545 5.419481 3.862077 4.948668 5.203077 4.214180 6.384404 5.058469 6.141835 2.861288 7.504719 5.172543 6.807564 5.912210 2.775093 8.787045 6.844329 5.115234 8.190576 6.748170 4.093391 9.105409 4.549454 1.107293 11.186803 4.578188 6.575955 2.363527 7.555675 6.206229 6.222575 6.164701 7.698580 6.119975 8.687304 7.543548 4.525594 10.162654 5.371113 1.805856 0.000000 2.049087 11.225666 7.111898 5.409543 6.321707 6.814957 5.364790 7.622621 6.808114 7.712396 3.951224 8.866745 6.105693 7.766329 7.708899 3.329869 10.055168 8.497894 5.712769 9.092022 8.502700 4.433098 10.171398 6.252805 1.100059 12.487307 5.936061 7.999677 3.668442 9.062348 7.192995 6.987826 7.968373 9.293709 6.598725 9.402709 9.299431 4.496294 11.180229 6.945301 1.805975 1.806167 0.000000 11.954424 2.047942 8.808097 8.736368 7.001749 7.050210 8.232954 5.728243 7.668369 6.875263 9.486275 4.427246 8.354173 6.105476 8.058774 10.675395 3.330498 7.327620 9.687646 5.362858 7.910925 10.772958 3.956930 8.319509 12.165678 1.100020 7.371689 6.671141 9.609423 4.458677 7.550361 7.191519 8.717413 7.484573 9.981513 6.055006 8.476968 11.795912 3.681067 9.387259 11.733715 11.879549 13.260888 0.000000 11.311330 2.133464 8.703743 8.247527 6.547769 6.972772 7.727424 5.141324 7.666893 7.075146 8.904859 4.087895 7.916423 5.178692 8.351332 10.081299 2.775187 7.824438 9.223334 4.221164 8.434476 10.231680 2.869335 8.087810 11.487231 1.107748 6.764865 6.822670 8.997339 4.490258 7.198208 6.203884 9.028204 8.150402 9.569542 4.750036 9.170216 11.245487 2.383602 9.143175 10.927184 11.332280 12.560445 1.804928 0.000000 11.282184 2.133527 9.277449 8.782709 6.591047 6.913939 7.582848 5.147725 7.821623 6.671090 8.903382 4.096069 7.468107 5.187069 8.400178 9.955193 2.777927 7.355941 8.701057 4.227162 8.200052 9.872367 2.869490 8.532488 11.668123 1.107840 7.085212 6.204435 9.194992 4.502746 6.575409 6.214341 9.212451 7.457892 8.865372 4.756887 8.889683 10.834567 2.376069 9.856376 11.240295 11.521509 12.754215 1.804956 1.808833 0.000000 0.2448886 0.1468723 0.1149188 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= 290 290 290 290 290 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16489 LenP2D= 51192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.90D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1149.31422076088 -1149.45855314644 -0.144332385560 -1149.60858754830 -0.150034401860 -1148.49951859038 1.109068957924 -1149.59384756121 -1.094328970833 -1149.72172646222 -0.127878901008 -1149.72261748025 -0.000891018035 -1149.72287728505 -0.000259804802 -1149.72294758690 -0.000070301843 -1149.72296457453 -0.000016987629 -1149.72319239216 -0.000227817630 -1149.72320300104 -0.000010608879 -1149.72320117812 0.000001822918 -1149.72320322082 -0.000002042700 -1149.72320329387 -0.000000073048 -1149.72320329448 -0.000000000613 -1149.72320329465 -0.000000000175 -1149.72320329463 0.000000000029 -1149.72320329 18 1.145375810530e+03 -7.185598018931e+03 2.638881135506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. -6.08544431e-01 5.38699842e-01 2.92489339e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 6 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 1 1 0.010833107 -0.006602132 0.000792664 -0.004996663 0.011102281 0.003351689 0.006992772 0.025764617 0.015304522 -0.000575019 -0.069672086 0.009323232 -0.000939580 -0.010228566 0.022822828 -0.004500295 -0.005997017 0.001099654 -0.005757026 -0.000299309 0.006590262 0.006566134 0.003627528 -0.003905169 0.001909316 0.000684218 0.000984778 -0.002899573 -0.004390497 -0.004969440 0.003064794 -0.001523564 0.004612438 -0.002225236 -0.006643407 -0.001155408 -0.002531968 0.002739420 -0.004861203 0.003760887 -0.006914964 -0.000521531 0.006747614 0.008272568 0.009845534 0.005206329 -0.004229240 -0.012145683 0.007819537 0.008252236 0.003913922 -0.002205635 0.005679635 -0.009421028 -0.003122485 0.000931711 -0.011614420 -0.001364118 -0.010136692 -0.002710169 0.001736190 0.009240505 -0.001717210 -0.000749654 0.000838174 0.000953786 -0.004473246 -0.000290255 -0.000571558 0.001132007 0.046904783 -0.002800403 0.008833114 -0.006091228 -0.006368211 0.002937022 0.012479629 0.004532841 0.002605327 0.007261834 -0.018998364 -0.001193180 0.000086822 -0.000191458 -0.001066495 0.000025096 0.001253302 -0.000534655 0.003027006 0.000428214 -0.004214960 0.001120387 -0.002486906 0.002491329 -0.001481017 -0.000750964 -0.000968669 -0.001574748 -0.001121593 -0.000940057 0.001310233 -0.002916213 -0.000224944 -0.000434900 -0.004015049 -0.000808891 -0.003416936 -0.001111452 0.001196159 0.004218781 -0.000091196 0.004088807 -0.002767268 -0.001106687 -0.007402226 -0.001365868 -0.001527390 -0.001721983 -0.002975464 -0.004893703 -0.004676460 -0.002118706 0.007347763 0.000377823 0.006301691 0.006417648 0.001476601 0.000006389 0.008222295 -0.008074103 -0.001359572 -0.001354730 -0.006254212 -0.006352763 0.002788757 -0.005353535 -0.003009346 -0.007258991 0.069672086 0.009328381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.73935023306 -1149.73939503592 -0.000044802859 -1149.73939468512 0.000000350801 -1149.73939519182 -0.000000506696 -1149.73939522330 -0.000000031485 -1149.73939523927 -0.000000015963 -1149.73939523976 -0.000000000497 -1149.73939523972 0.000000000040 -1149.73939523976 -0.000000000043 -1149.73939524 9 1.144065916896e+03 -7.116356083377e+03 2.604975153860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814561 -18.787778 -18.783526 -18.772462 -10.046032 -9.958925 -9.955209 -9.948306 -9.941812 -9.935745 -9.934621 -9.919734 -9.918677 -9.916041 -9.913947 -9.913744 -9.911648 -9.911571 -9.902671 -9.900690 -9.899656 -9.893919 -9.893607 -9.892112 -9.890449 -9.890445 -1.021745 -0.962939 -0.958418 -0.938508 -0.799229 -0.776510 -0.765957 -0.726198 -0.707228 -0.683614 -0.677810 -0.673222 -0.669435 -0.628829 -0.626560 -0.616975 -0.599106 -0.559906 -0.544654 -0.537900 -0.531585 -0.525597 -0.505768 -0.480300 -0.474166 -0.458497 -0.440539 -0.432718 -0.427910 -0.424893 -0.421890 -0.418966 -0.412348 -0.409298 -0.403324 -0.400996 -0.394056 -0.387856 -0.385639 -0.377829 -0.373847 -0.361585 -0.356482 -0.352752 -0.345922 -0.333364 -0.328750 -0.327461 -0.324182 -0.320187 -0.315210 -0.307364 -0.304114 -0.296370 -0.280981 -0.275427 -0.271396 -0.270980 -0.263720 -0.244228 -0.236463 -0.235258 -0.214895 -0.210271 -0.189429 -0.182249 -0.093517 -0.051879 -0.032134 -0.029251 -0.025787 -0.012225 -0.004581 0.035717 0.047525 0.053046 0.089226 0.090724 0.094147 0.095260 0.099269 0.102709 0.105644 0.113108 0.125510 0.127562 0.130151 0.138523 0.141480 0.150180 0.154835 0.155304 0.161491 0.164191 0.170047 0.170560 0.174274 0.179045 0.183112 0.184773 0.186684 0.197720 0.206603 0.207120 0.211560 0.224077 0.227944 0.233005 0.233672 0.237454 0.239417 0.243939 0.254127 0.260077 0.267973 0.271732 0.278705 0.280769 0.283503 0.288578 0.294367 0.295976 0.304157 0.306307 0.307571 0.312420 0.316383 0.320547 0.328998 0.334637 0.339597 0.348525 0.355852 0.359037 0.361940 0.363474 0.366091 0.374685 0.381028 0.383122 0.390174 0.393453 0.398768 0.401304 0.404405 0.409351 0.414144 0.416516 0.417605 0.424718 0.426923 0.431668 0.434375 0.436944 0.443401 0.444570 0.452733 0.468079 0.469601 0.485709 0.499700 0.505466 0.515580 0.520810 0.526774 0.538126 0.546097 0.554575 0.568096 0.577981 0.583001 0.587197 0.598041 0.605545 0.614915 0.621715 0.626518 0.639271 0.641716 0.654718 0.666996 0.672970 0.683971 0.688731 0.702984 0.712268 0.722240 0.728017 0.742411 0.747566 0.763438 0.780004 0.792540 0.798767 0.804820 0.807540 0.824847 0.830219 0.849024 0.861784 0.868535 0.902629 0.909570 0.915277 0.924377 0.932056 0.942291 0.953405 0.960399 0.965962 0.974269 0.995429 1.004537 1.014927 1.028826 1.040529 1.047065 1.048140 1.055590 1.064875 1.071940 1.087414 1.098706 1.112582 1.120757 1.123815 1.142884 1.153294 1.169550 1.175732 1.210226 1.232303 1.250274 1.256815 1.286506 1.301377 1.326104 1.356594 1.406316 1.432258 1.478626 1.506068 1.535499 1.551417 1.606869 1.735622 1.793812 1.805516 22.267952 22.369802 22.387426 22.487309 22.515709 22.522375 22.555563 22.567098 22.573162 22.584753 22.595228 22.598139 22.657150 22.668153 22.670261 22.715090 22.726973 22.738350 22.765374 22.779188 22.797762 22.819537 41.455931 41.547118 41.564304 41.570685 29.116118 29.116527 29.116523 29.116852 15.956423 15.956471 15.956563 15.958330 15.958324 15.953792 15.954428 15.955251 15.954070 15.955432 15.955303 15.954809 15.953354 15.954935 15.955461 15.954587 15.955699 15.954552 15.952701 15.952754 15.953912 15.954193 2.498087 2.537209 2.538816 2.851432 1.478516 1.507330 1.542851 1.533731 1.641739 1.638294 1.651419 1.673251 1.643158 1.630246 1.645327 1.675545 1.670351 1.478072 1.534626 1.525905 1.537531 1.676802 1.587938 1.320090 1.362055 1.354510 1.505986 1.384162 1.465910 1.695661 1.470607 1.564644 1.476870 1.156273 1.178831 1.433830 1.444537 1.371630 1.299666 1.399973 1.211838 1.385425 1.321362 1.520560 1.913773 1.149363 1.286454 1.119987 1.366088 1.432399 1.411902 1.520499 1.520555 1.613164 2.361517 1.960577 2.006658 1.596750 1.555701 1.594894 1.795849 1.390909 1.255698 1.330313 1.676041 1.673912 1.862376 1.411283 1.422951 1.453982 1.558437 1.666821 1.870510 1.593960 1.902807 1.907030 1.722455 1.312082 1.269227 1.181228 1.494011 1.348092 1.591003 1.509643 1.290247 1.638868 1.474309 1.284626 1.427249 1.237141 1.324929 1.393166 1.724871 1.599740 1.221932 1.426143 1.515369 1.612989 1.504447 1.479659 1.494563 1.608003 1.778349 1.577553 1.368760 1.369355 1.397068 1.285270 1.156692 1.094721 1.303031 1.171011 1.393715 1.522177 1.457359 1.757397 1.688677 1.542662 1.517215 1.446006 1.577660 1.735601 1.822657 1.698044 1.593743 1.556015 1.622870 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2.839106 2.897426 2.975539 2.974108 3.034817 3.222235 4.709167 5.220112 5.392593 5.374351 57.409846 57.406654 57.406742 57.402975 57.390502 57.390797 57.406535 57.404780 57.403668 57.407836 57.410621 57.408427 57.396559 57.396273 57.394154 57.403374 57.400128 57.400735 57.383699 57.396203 57.382254 57.389607 105.853247 105.840900 105.841467 105.841110 1.144065916896D+03 PT13170.300S Sat Jan 6 20:00:39 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O C 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 H H -0.262582 -0.266397 -0.446704 -0.252553 -0.490434 0.383105 0.489548 0.431458 0.016889 -0.329813 -0.600370 -0.545253 -0.401609 -0.425485 -0.311995 0.328152 0.323351 -0.259941 -0.226577 -0.230806 -0.244728 -0.395011 -0.415623 0.104166 -0.539862 -0.539248 0.290904 0.254311 0.304312 0.281799 0.242854 0.265179 0.280405 0.235876 0.226504 0.224315 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1S 2S 46 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 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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 -0.271571 -0.273617 -0.434243 -0.273545 -0.472141 0.377302 0.488246 0.410287 0.049502 -0.328019 -0.586175 -0.523456 -0.416851 -0.405734 -0.314665 0.330102 0.318640 -0.252042 -0.224385 -0.236311 -0.241537 -0.377122 -0.394068 0.079729 -0.537805 -0.537162 0.294543 0.247151 0.290781 0.270422 0.247693 0.257763 0.275901 0.233647 0.224012 0.222022 0.234957 0.249592 0.242281 0.383056 0.225517 0.224431 0.240619 0.243325 0.220049 0.218877 0.00000 -6.64644535e-01 6.01540417e-01 2.64415635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6894 1.5290 0.6721 2.3756 -130.6591 -146.5846 -138.6773 5.8649 13.2210 -1.4846 7.9813 -7.9443 -0.0370 5.8649 13.2210 -1.4846 -133.2073 109.9879 26.0003 17.6240 13.5920 23.2575 52.2116 30.6023 -9.1417 -8.7468 -5911.2446 -3639.4163 -1734.2848 444.4782 61.9106 640.6403 -556.8007 -140.8126 -355.6305 -1828.9202 -1514.5812 -952.8905 -205.3425 -1.5925 140.6380 0 -1149.7393952 7.214E-9 1.137E-5 5.9338664,-5.9063887,-0.0274777,4.3604102,9.8294624,-1.1037294 C01 [X(C22H20O4)] -0.6646445 0.6015404 0.2644156 @ 0.000003731 -0.000003788 0.000020253 -0.000026477 0.000003162 0.000002173 0.000002190 -0.000015309 -0.000011416 0.000004915 -0.000054526 0.000000923 -0.000016052 -0.000002532 -0.000003598 0.000007050 0.000013081 -0.000013151 0.000015252 0.000002989 0.000007462 0.000008497 -0.000015551 0.000007861 0.000006334 -0.000023131 0.000023710 -0.000007099 -0.000009721 -0.000001624 0.000004924 -0.000004449 0.000007941 0.000000806 0.000018947 0.000000959 -0.000003930 -0.000005293 -0.000013001 0.000004428 0.000009346 0.000000375 0.000000623 0.000009416 -0.000007736 -0.000012236 0.000005638 -0.000013956 0.000015650 -0.000018483 -0.000002257 -0.000000068 0.000004133 -0.000003869 -0.000011133 0.000004644 -0.000002679 -0.000003902 -0.000006518 0.000000071 0.000002823 0.000002074 0.000002663 0.000015459 -0.000006304 0.000000128 -0.000011064 0.000006088 0.000003426 -0.000006993 0.000077701 0.000008203 -0.000005538 0.000001972 -0.000024974 0.000028395 0.000000556 0.000003515 -0.000001833 -0.000001963 0.000002418 0.000000736 -0.000001004 -0.000000171 0.000003713 -0.000001617 -0.000001467 -0.000002569 -0.000002420 0.000001036 -0.000001576 0.000002060 0.000003617 -0.000001609 -0.000002810 0.000002840 0.000000830 0.000001391 -0.000001784 -0.000000815 0.000000343 -0.000001785 -0.000000295 -0.000001505 -0.000001496 0.000002662 -0.000001707 0.000001981 -0.000001373 0.000000943 -0.000002759 -0.000002883 0.000000366 -0.000000418 -0.000002674 0.000003485 0.000002555 -0.000000362 0.000007446 -0.000009054 0.000001929 -0.000000924 0.000002383 0.000001380 0.000002050 0.000001298 0.000002828 0.000000548 0.000003567 -0.000006373 0.000000325 0.000001172 -0.000004025 0.000000595 0.000004013 -0.000004272 0.000000256 0.000000649 328.2329999999998 AuxInfo=1/0/N:25,26,18,21,19,20,13,14,22,23,10,15,11,12,7,8,16,17,6,9,5,24,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:46OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s7;s8;s9;s1s11;s2s12;s10;s13;s14;s15s18;s16s19;s17s20;s3s4s9;s1;s2;s5;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s3;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000228386 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,18,21,19,20,13,14,22,23,10,15,11,12,7,8,16,17,6,9,5,24,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:46OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s7;s8;s9;s1s11;s2s12;s10;s13;s14;s15s18;s16s19;s17s20;s3s4s9;s1;s2;s5;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s3;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30788.inp" -scrdir="/scratch/" chk=000228386-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000044 0.102324 0.025465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.858607e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2217.5756287461 300 704 300 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,18,21,19,20,13,14,22,23,10,15,11,12,7,8,16,17,6,9,5,24,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:46OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s7;s8;s9;s1s11;s2s12;s10;s13;s14;s15s18;s16s19;s17s20;s3s4s9;s1;s2;s5;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s3;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.909782 0.000000 6.992629 7.168948 0.000000 5.129818 6.850710 2.305600 0.000000 5.031525 4.956852 4.451611 2.987234 0.000000 5.631312 5.094643 3.737310 3.073274 1.541118 0.000000 3.769925 6.194273 5.417385 3.687370 1.544222 2.506846 0.000000 6.240012 3.694989 5.465920 4.166073 1.542186 2.581266 2.594042 0.000000 6.011167 5.828797 2.406406 2.476057 2.626311 1.432696 3.575795 3.731809 0.000000 6.317768 5.036163 4.827842 4.467271 2.544077 1.419366 3.132782 3.122505 2.439088 0.000000 2.492419 7.438867 5.325579 3.382791 2.539553 3.309508 1.418611 3.799537 3.935280 4.141872 0.000000 7.541971 2.379639 5.565969 4.800851 2.581044 2.951906 3.846112 1.411253 3.914817 3.205688 5.063579 0.000000 4.226327 6.391810 6.687327 5.088103 2.596108 3.356986 1.415452 3.081346 4.621373 3.413750 2.447735 4.235686 0.000000 6.316416 4.219397 6.631202 5.024093 2.562371 3.885621 3.018628 1.423989 5.041683 4.376773 4.111367 2.436295 3.212046 0.000000 6.980076 6.401286 2.710343 3.671142 3.919884 2.476813 4.756969 4.894461 1.426585 2.803975 5.111165 4.816124 5.614681 6.269067 0.000000 1.404965 8.637517 6.533023 4.643616 3.850570 4.532108 2.454983 4.983909 5.165949 5.123366 1.415117 6.286537 2.824005 5.084219 6.198482 0.000000 8.692703 1.406793 6.783532 6.044719 3.882960 4.364747 5.013568 2.459735 5.294491 4.472972 6.258863 1.417391 5.204872 2.816609 6.124390 7.417945 0.000000 7.226222 5.705657 4.988418 5.218077 3.861060 2.473893 4.422674 4.447898 2.831576 1.407701 5.256695 4.269307 4.661340 5.744353 2.432070 6.145282 5.440287 0.000000 3.681622 7.757667 7.677548 5.993568 3.886202 4.565437 2.450630 4.461793 5.702361 4.556808 2.819895 5.643174 1.414828 4.390923 6.617017 2.435419 6.556482 5.646263 0.000000 7.647005 3.754033 7.669683 6.212125 3.860282 5.032641 4.402751 2.457304 6.162966 5.365416 5.508775 2.809723 4.406855 1.407376 7.310794 6.424171 2.429559 6.651585 5.511905 0.000000 7.533776 6.358016 4.106890 4.900155 4.408714 2.869204 5.106966 5.194531 2.464956 2.444182 5.676909 4.976077 5.639915 6.572696 1.404516 6.632332 6.199524 1.414914 6.600194 7.530969 0.000000 2.384222 8.784684 7.623042 5.824614 4.387343 5.057443 2.844921 5.261159 5.942044 5.303749 2.458800 6.537711 2.455554 5.209631 6.881415 1.417186 7.553928 6.321461 1.407784 6.434311 7.052751 0.000000 8.754464 2.496412 7.759058 6.674513 4.401032 5.249241 5.255482 2.862590 6.291972 5.426796 6.461600 2.461041 5.291477 2.459515 7.272168 7.492928 1.414438 6.543178 6.514811 1.415094 7.392631 7.524333 0.000000 5.852227 6.498355 1.407276 1.260314 3.101092 2.565463 4.016664 4.250984 1.489987 3.832454 3.981977 4.587494 5.308981 5.377602 2.489613 5.251752 5.892971 4.318979 6.311563 6.515062 3.796252 6.300258 6.758032 0.000000 1.465424 10.128907 6.283660 4.467521 5.221747 5.750031 4.296214 6.530521 5.811439 6.676444 2.877944 7.767981 5.123739 6.721656 6.788009 2.452821 8.964498 7.522598 4.887225 8.066810 7.579226 3.725279 9.112016 5.312787 0.000000 11.144751 1.463502 8.528777 8.184341 6.286323 6.536267 7.448349 4.909813 7.284218 6.440255 8.706367 3.720641 7.538128 5.127439 7.846726 9.861945 2.452591 7.086163 8.851994 4.296984 7.767533 9.934267 2.883693 7.895514 11.396884 0.000000 4.951294 5.364631 3.914295 2.132195 1.103667 2.149960 2.132352 2.127823 2.681221 3.433390 2.575716 3.090024 3.418958 2.923849 4.099964 3.979009 4.309248 4.620666 4.565961 4.180905 4.891901 4.800959 4.766237 2.579897 4.853064 6.659140 0.000000 6.397808 4.843187 5.817338 5.180058 2.705084 2.167410 3.026996 2.914883 3.430417 1.094452 4.247492 3.079649 2.871017 3.950156 3.898353 5.090760 4.171944 2.165411 4.019413 4.842657 3.431915 5.003916 4.954884 4.724176 6.960654 6.147977 3.762894 0.000000 2.786027 7.576268 4.543682 2.480211 2.693868 3.355284 2.165391 4.053168 3.608643 4.457989 1.094387 5.223270 3.430084 4.484768 4.836573 2.194981 6.457416 5.484722 3.914103 5.866820 5.650420 3.458683 6.745853 3.274381 2.574796 8.871423 2.301552 4.784390 0.000000 7.826310 2.534300 4.966509 4.646370 2.823049 2.600991 4.201077 2.191854 3.322579 2.752575 5.344349 1.094060 4.692711 3.443707 3.993916 6.611788 2.155095 3.550661 6.098688 3.902981 4.104051 6.939214 3.432574 4.155332 7.967580 3.994986 3.313402 2.922640 5.408073 0.000000 5.320674 5.666361 7.074305 5.654538 2.819535 3.480230 2.181417 2.800822 4.877060 3.234345 3.442721 3.729857 1.095166 2.917116 5.781822 3.918874 4.533476 4.478753 2.178500 3.888319 5.629586 3.443265 4.614770 5.735166 6.197584 6.741033 3.797057 2.411046 4.334972 4.244150 0.000000 5.513245 5.313733 6.895536 5.019356 2.754400 4.232920 2.687162 2.183850 5.363978 4.815963 3.548558 3.430090 2.852182 1.094558 6.662725 4.343055 3.911131 6.221901 3.796218 2.171262 7.032663 4.456907 3.446713 5.569573 5.988955 6.199131 2.996012 4.388834 4.008478 4.357103 2.856437 0.000000 7.502062 7.156719 2.299017 3.880922 4.793909 3.456150 5.637345 5.798794 2.171561 3.896598 5.810061 5.690625 6.591841 7.158622 1.092776 6.878224 6.961515 3.428801 7.546346 8.193459 2.173184 7.682309 8.130913 2.654058 7.124708 8.575585 4.783344 4.990987 5.374071 4.837256 6.824834 7.531998 0.000000 7.910676 6.023437 6.051316 6.297972 4.715169 3.458295 5.134983 5.125123 3.927126 2.171107 6.042581 4.857875 5.102112 6.332916 3.428484 6.796848 5.868881 1.095636 5.979988 7.129822 2.182739 6.773523 6.947042 5.414430 8.341588 7.306383 5.573313 2.487934 6.394107 4.182756 4.773012 6.834326 4.341293 0.000000 4.549644 8.145349 8.668670 7.052164 4.770449 5.384703 3.442174 5.129909 6.591737 5.146233 3.915784 6.208341 2.177697 4.946900 7.414792 3.427756 6.981875 6.153252 1.095900 5.886675 7.232323 2.166569 6.853748 7.311851 5.851496 9.144650 5.537035 4.442290 5.009978 6.696697 2.504951 4.402555 8.384264 6.309155 0.000000 7.956061 4.657067 8.596348 6.990124 4.729294 6.005290 5.041961 3.447269 7.145719 6.346945 6.033858 3.905701 4.925452 2.169098 8.336446 6.795055 3.422855 7.659848 5.836773 1.095999 8.570151 6.716706 2.171548 7.417136 8.432164 4.958646 4.980854 5.760700 6.435510 4.998929 4.457459 2.494040 9.215457 8.108938 6.116062 0.000000 8.405136 7.092409 4.721371 5.821743 5.503520 3.964132 6.162679 6.251774 3.456038 3.439902 6.684438 5.935885 6.633079 7.633758 2.171946 7.567888 7.084163 2.185961 7.522289 8.546828 1.094931 7.956620 8.327575 4.660904 8.430363 8.450851 5.969400 4.339796 6.644124 5.003661 6.597029 8.114347 2.508717 2.524356 8.096982 9.595333 0.000000 2.566784 9.826183 8.562112 6.774755 5.480822 6.107964 3.938890 6.332104 6.944114 6.288786 3.441035 7.607862 3.457155 6.200455 7.818169 2.169719 8.589149 7.224320 2.192785 7.367721 7.947783 1.094202 8.497893 7.275504 4.028788 10.945977 5.866565 5.963666 4.353603 8.016459 4.359998 5.392091 8.585405 7.603979 2.523276 7.557355 8.796703 0.000000 9.759952 2.794052 8.730667 7.700509 5.494413 6.317109 6.315594 3.956401 7.334450 6.430740 7.513779 3.460893 6.271597 3.445729 8.268947 8.504968 2.195709 7.485094 7.434895 2.178982 8.346705 8.478165 1.093905 7.785285 10.133580 2.587397 5.830563 5.919368 7.803965 4.341526 5.541706 4.341954 9.109623 7.815653 7.686002 2.496586 9.240450 9.416184 0.000000 7.078408 7.766143 0.995150 2.341696 4.964822 4.491462 5.863937 5.972447 3.256830 5.685720 5.598628 6.164944 7.208066 7.011856 3.688952 6.769225 7.328429 5.942723 8.143571 8.041969 5.090519 7.966065 8.204469 1.959599 6.194440 9.075562 4.244252 6.629905 4.684478 5.671702 7.671409 7.194742 3.230828 7.015808 9.177127 8.903520 5.693590 8.872911 9.155946 0.000000 2.134568 9.722467 6.119354 4.095540 4.973455 5.715269 4.214025 6.158826 5.796082 6.785196 2.861894 7.411494 5.170895 6.234721 6.921338 2.776547 8.529413 7.749780 5.113804 7.521705 7.816382 4.094724 8.593646 5.128434 1.107236 10.934003 4.432334 7.054811 2.367117 7.694057 6.195780 5.481214 7.258851 8.629072 6.116564 7.835688 8.733063 4.526661 9.581530 5.932078 0.000000 2.134581 9.853545 5.419482 3.862077 4.948668 5.203076 4.214180 6.384404 5.058469 6.141834 2.861287 7.504718 5.172543 6.807563 5.912209 2.775092 8.787045 6.844329 5.115233 8.190575 6.748170 4.093390 9.105409 4.549454 1.107292 11.186802 4.578188 6.575955 2.363526 7.555675 6.206229 6.222574 6.164701 7.698579 6.119974 8.687304 7.543548 4.525593 10.162653 5.371113 1.805856 0.000000 2.049088 11.225667 7.111898 5.409543 6.321708 6.814957 5.364790 7.622621 6.808114 7.712396 3.951224 8.866744 6.105693 7.766329 7.708899 3.329870 10.055169 8.497894 5.712769 9.092022 8.502699 4.433098 10.171399 6.252805 1.100059 12.487307 5.936061 7.999677 3.668442 9.062348 7.192995 6.987826 7.968372 9.293709 6.598725 9.402710 9.299432 4.496293 11.180229 6.945301 1.805976 1.806167 0.000000 11.954424 2.047942 8.808097 8.736369 7.001749 7.050210 8.232954 5.728244 7.668368 6.875263 9.486276 4.427247 8.354174 6.105477 8.058774 10.675395 3.330498 7.327620 9.687646 5.362858 7.910925 10.772958 3.956931 8.319509 12.165679 1.100021 7.371689 6.671141 9.609423 4.458677 7.550361 7.191519 8.717412 7.484573 9.981514 6.055006 8.476968 11.795913 3.681068 9.387258 11.733715 11.879549 13.260888 0.000000 11.311329 2.133463 8.703742 8.247527 6.547768 6.972772 7.727423 5.141323 7.666893 7.075146 8.904859 4.087895 7.916422 5.178691 8.351331 10.081299 2.775186 7.824438 9.223334 4.221164 8.434475 10.231679 2.869334 8.087809 11.487231 1.107748 6.764865 6.822670 8.997339 4.490258 7.198207 6.203883 9.028203 8.150402 9.569542 4.750036 9.170216 11.245487 2.383602 9.143174 10.927183 11.332279 12.560445 1.804929 0.000000 11.282184 2.133528 9.277449 8.782710 6.591047 6.913940 7.582848 5.147725 7.821623 6.671090 8.903383 4.096070 7.468108 5.187070 8.400179 9.955194 2.777927 7.355941 8.701057 4.227163 8.200052 9.872368 2.869491 8.532489 11.668124 1.107839 7.085213 6.204435 9.194993 4.502746 6.575410 6.214342 9.212451 7.457893 8.865372 4.756888 8.889684 10.834568 2.376070 9.856376 11.240295 11.521510 12.754216 1.804956 1.808833 0.000000 C22H20O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,18,21,19,20,13,14,22,23,10,15,11,12,7,8,16,17,6,9,5,24,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:46OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s7;s8;s9;s1s11;s2s12;s10;s13;s14;s15s18;s16s19;s17s20;s3s4s9;s1;s2;s5;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s3;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2448886 0.1468723 0.1149188 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16489 LenP2D= 51192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.90D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1149.34816636502 -1149.48082626313 -0.132659898119 -1149.58158211001 -0.100755846871 -1148.65795088443 0.923631225578 -1149.65084162237 -0.992890737941 -1149.73234369107 -0.081502068698 -1149.73835071584 -0.006007024776 -1149.73909930432 -0.000748588474 -1149.73916159817 -0.000062293854 -1149.73920453713 -0.000042938960 -1149.73933448333 -0.000129946199 -1149.73934276826 -0.000008284933 -1149.73933635658 0.000006411681 -1149.73934373741 -0.000007380825 -1149.73934404909 -0.000000311680 -1149.73934405033 -0.000000001248 -1149.73934405066 -0.000000000324 -1149.73934405060 0.000000000061 -1149.73934405071 -0.000000000116 -1149.73934405 19 1.144066155296e+03 -7.116356319629e+03 2.604975191537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 5.17D+02 8.80D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.43D+02 1.90D+00. 138 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 6.21D-01 5.73D-02. 138 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 4.12D-04 1.36D-03. 104 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 8.37D-08 1.97D-05. 16 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 6.79D-12 2.62D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 3.03D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 675 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.814 5.397 262.624 24.164 -2.342 207.890 490.109 22.063 507.873 78.676 -7.318 417.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8463.100S Sat Jan 6 20:36:04 2018 -18.81456 -18.78778 -18.78352 -18.77245 -10.04602 -9.95893 -9.95520 -9.94831 -9.94181 -9.93574 -9.93462 -9.91973 -9.91868 -9.91604 -9.91395 -9.91376 -9.91165 -9.91156 -9.90268 -9.90069 -9.89965 -9.89391 -9.89362 -9.89209 -9.89045 -9.89044 -1.02174 -0.96294 -0.95841 -0.93851 -0.79923 -0.77651 -0.76596 -0.72620 -0.70723 -0.68361 -0.67781 -0.67322 -0.66943 -0.62883 -0.62656 -0.61697 -0.59911 -0.55990 -0.54466 -0.53790 -0.53159 -0.52560 -0.50577 -0.48030 -0.47417 -0.45850 -0.44054 -0.43272 -0.42791 -0.42489 -0.42189 -0.41897 -0.41234 -0.40930 -0.40332 -0.40099 -0.39406 -0.38785 -0.38564 -0.37783 -0.37385 -0.36159 -0.35648 -0.35275 -0.34592 -0.33336 -0.32875 -0.32746 -0.32418 -0.32019 -0.31521 -0.30736 -0.30411 -0.29637 -0.28098 -0.27543 -0.27139 -0.27098 -0.26372 -0.24423 -0.23646 -0.23526 -0.21490 -0.21027 -0.18943 -0.18225 -0.09352 -0.05187 -0.03213 -0.02924 -0.02579 -0.01223 -0.00458 0.03572 0.04752 0.05305 0.08923 0.09073 0.09415 0.09527 0.09927 0.10271 0.10565 0.11312 0.12550 0.12756 0.13017 0.13852 0.14149 0.15019 0.15483 0.15531 0.16149 0.16419 0.17005 0.17058 0.17428 0.17905 0.18312 0.18478 0.18669 0.19773 0.20660 0.20714 0.21157 0.22412 0.22795 0.23301 0.23366 0.23746 0.23942 0.24394 0.25413 0.26007 0.26800 0.27172 0.27867 0.28079 0.28351 0.28858 0.29435 0.29598 0.30416 0.30631 0.30759 0.31242 0.31640 0.32055 0.32902 0.33465 0.33961 0.34851 0.35586 0.35901 0.36196 0.36349 0.36611 0.37469 0.38103 0.38313 0.39019 0.39349 0.39877 0.40130 0.40440 0.40937 0.41415 0.41650 0.41761 0.42470 0.42692 0.43164 0.43438 0.43698 0.44342 0.44457 0.45276 0.46807 0.46958 0.48569 0.49968 0.50547 0.51557 0.52083 0.52678 0.53816 0.54608 0.55461 0.56809 0.57795 0.58298 0.58722 0.59803 0.60557 0.61490 0.62172 0.62653 0.63927 0.64171 0.65469 0.66700 0.67293 0.68396 0.68872 0.70299 0.71225 0.72221 0.72802 0.74241 0.74757 0.76343 0.78002 0.79253 0.79877 0.80481 0.80755 0.82485 0.83023 0.84903 0.86178 0.86854 0.90263 0.90958 0.91527 0.92436 0.93206 0.94228 0.95342 0.96043 0.96596 0.97425 0.99545 1.00450 1.01490 1.02882 1.04053 1.04707 1.04814 1.05558 1.06486 1.07195 1.08740 1.09869 1.11258 1.12072 1.12379 1.14288 1.15327 1.16954 1.17580 1.21022 1.23225 1.25025 1.25681 1.28646 1.30136 1.32608 1.35660 1.40630 1.43225 1.47865 1.50607 1.53550 1.55139 1.60686 1.73566 1.79381 1.80551 22.26795 22.36981 22.38742 22.48731 22.51572 22.52237 22.55556 22.56710 22.57316 22.58475 22.59522 22.59815 22.65715 22.66815 22.67027 22.71509 22.72697 22.73835 22.76537 22.77919 22.79776 22.81955 41.45593 41.54713 41.56430 41.57069 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O C 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 H H -0.271597 -0.273570 -0.434239 -0.273636 -0.472181 0.377256 0.488423 0.410026 0.049379 -0.327657 -0.586194 -0.523057 -0.416881 -0.405799 -0.314697 0.330164 0.318510 -0.252125 -0.224417 -0.236283 -0.241513 -0.377157 -0.394027 0.079859 -0.537794 -0.537154 0.294503 0.247087 0.290669 0.270339 0.247674 0.257779 0.275908 0.233689 0.224023 0.222027 0.234945 0.249602 0.242275 0.383054 0.225509 0.224408 0.240622 0.243323 0.220053 0.218876 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.271597 -0.273570 -0.051186 -0.273636 -0.177678 0.377256 0.488423 0.410026 0.049379 -0.080570 -0.295525 -0.252719 -0.169208 -0.148020 -0.038789 0.330164 0.318510 -0.018436 -0.000393 -0.014256 -0.006568 -0.127555 -0.151752 0.079859 0.152744 0.145098 0.00000 7.84622440e-01 5.04874953e-01 -5.15425213e-02 2.91813689e+02 5.39674899e+00 2.62624144e+02 2.41637476e+01 -2.34202870e+00 2.07889986e+02 -8.8303 -3.6610 -2.5944 -0.0007 -0.0002 0.0002 12.8796 24.6693 30.2323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7505 24.5745 30.2281 47.4570 60.1425 65.7827 68.4132 94.2949 108.8849 126.0451 149.6707 174.9740 180.8148 193.0525 203.0917 221.9281 230.1015 262.1750 264.2265 270.1726 272.5808 299.1548 311.7523 381.6648 410.2277 434.8950 445.9575 449.7149 450.8368 490.0245 514.0902 533.8464 548.2053 552.2133 566.6829 594.8892 601.8310 613.2801 634.9800 658.8764 694.1964 695.3915 704.8224 722.5168 741.9870 763.5203 777.9051 793.6039 795.7816 802.5095 826.6147 874.3999 885.1482 890.2643 897.1822 904.5422 907.9408 936.8310 970.0451 973.2892 976.8843 981.5988 983.9568 998.7329 1001.2255 1002.9082 1020.8159 1048.8717 1079.9486 1092.4492 1099.0240 1110.9860 1112.3749 1140.2458 1156.2333 1157.4614 1160.2173 1168.1437 1173.2787 1180.1627 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