Gaussian 09 GINC-KIMIK2075 CBGUSER 000289171 EM64L-G09RevD.01 13-Apr-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 376.2311999999997 0 1 AuxInfo=1/0/N:28,29,26,27,22,24,23,25,18,20,19,21,12,13,14,15,8,9,10,11,16,17,6,7,4,5,1,2,3/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)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:49OOOOOO1O1C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s3s9;s1;s2;s12;s13;s4s6s10;s5s7s11;s14;s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s12;s12;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31592.inp" -scrdir="/scratch/" chk=000289171.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 000289171 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 10 11 12 12 12 13 13 13 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 8 12 9 13 10 11 16 28 17 29 16 17 9 10 11 16 17 14 30 31 15 32 33 18 20 19 21 22 34 23 35 24 36 25 37 26 38 27 39 26 40 27 41 42 43 44 45 46 47 48 49 1.3424 1.4775 1.3462 1.4676 1.4072 1.4058 1.3701 1.4562 1.3708 1.4558 1.2149 1.2146 1.4694 1.3848 1.3838 1.4595 1.4621 1.5006 1.1069 1.1072 1.4999 1.1096 1.1093 1.4014 1.4035 1.4027 1.4018 1.3978 1.0921 1.3969 1.0909 1.3969 1.0889 1.3975 1.0928 1.3981 1.0889 1.3992 1.0888 1.3993 1.0889 1.3987 1.0886 1.0883 1.0886 1.096 1.0944 1.0944 1.0962 1.0941 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 9 10 16 17 1 1 9 2 2 8 3 3 8 3 3 9 1 1 1 14 14 30 2 2 2 15 15 32 12 12 18 13 13 19 4 4 6 5 5 7 14 14 22 15 15 23 14 14 24 15 15 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 4 4 4 44 44 45 5 5 5 47 47 48 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 12 13 11 28 29 9 10 10 8 11 11 8 16 16 9 17 17 14 30 31 30 31 31 15 32 33 32 33 33 18 20 20 19 21 21 6 10 10 7 11 11 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 26 40 40 27 41 41 24 42 42 25 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.1552 118.1881 106.0495 115.9237 116.0361 118.2684 135.3734 106.3582 118.2825 135.3798 106.275 110.5818 114.4164 134.9992 110.7282 113.9324 135.3377 104.5568 108.0408 108.2868 113.4861 112.4156 109.7229 111.0332 99.3431 109.2228 112.4095 113.9162 109.9423 121.0581 118.8397 120.0935 120.0527 119.9287 120.0133 122.3608 110.135 127.5042 122.1909 109.7086 128.0969 119.8311 119.6866 120.4795 119.9007 119.6592 120.4359 119.7341 120.3358 119.9299 119.8457 119.9485 120.2032 120.169 119.778 120.0529 120.0855 119.8849 120.0296 120.2312 119.8097 119.9589 120.1423 119.8488 120.0085 119.9394 120.0663 119.9943 120.0078 119.9767 120.0153 101.9587 109.7233 109.652 112.1015 112.0789 110.9508 101.9847 109.3658 109.9949 112.0542 112.0512 111.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 13 13 9 9 9 11 11 10 10 28 28 16 16 16 29 29 17 17 17 1 1 10 10 1 1 9 9 2 2 8 8 3 3 8 8 3 3 9 9 1 1 30 30 31 31 2 2 32 32 33 33 12 12 20 20 12 12 18 18 13 13 21 21 13 13 19 19 14 14 34 34 15 15 35 35 14 14 36 36 15 15 37 37 18 18 38 38 19 19 39 39 20 20 40 40 21 21 41 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 8 12 12 12 9 9 13 13 13 10 10 11 11 16 16 28 28 28 17 17 29 29 29 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 9 10 14 30 31 8 11 15 32 33 8 16 9 17 6 10 44 45 46 7 11 47 48 49 2 11 2 11 3 16 3 16 3 17 3 17 4 6 4 6 5 7 5 7 18 20 18 20 18 20 19 21 19 21 19 21 22 34 22 34 24 36 24 36 23 35 23 35 25 37 25 37 26 38 26 38 27 39 27 39 26 40 26 40 27 41 27 41 24 42 24 42 25 43 25 43 22 42 22 42 23 43 23 43 177.43 -2.6545 -178.4362 60.3916 -58.3874 162.151 -21.1884 -70.5235 170.9742 55.9224 -0.8145 179.6773 0.8599 -178.7406 -0.2916 179.8081 179.5532 60.5736 -61.5246 -0.5039 178.8549 -175.276 65.9417 -56.2203 -2.4389 -179.996 177.6229 0.0658 -179.4527 -0.0861 0.4698 179.8364 -177.5163 1.9642 -0.5796 178.9009 -1.7608 178.3453 178.8904 -1.0035 -9.9174 169.393 170.6142 -10.0754 25.4347 -155.6312 142.9317 -38.1342 -91.8099 87.1242 -46.85 133.9856 63.4361 -115.7283 -170.6577 10.1779 179.0189 -1.5962 0.0981 179.483 -178.6657 1.1605 0.2789 -179.8949 -178.7917 1.9506 0.372 -178.8857 178.4009 -2.1801 -0.7638 178.6551 -0.3692 179.7416 -179.7491 0.3617 0.238 -179.7643 179.4898 -0.5125 -0.3868 179.7428 179.7862 -0.0841 0.5471 -179.6746 -178.8703 0.908 0.2624 -179.7733 -179.8487 0.1156 -0.4557 179.7287 179.5466 -0.269 0.1175 -179.8468 179.9877 0.0234 0.0617 179.8773 -179.7162 0.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 294 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 49 49 49 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= 23005 NPrTT= 119010 LenC2= 18553 LenP2D= 55851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.23D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00295 0.00442 0.00584 0.00889 0.00950 0.01039 0.01194 0.01436 0.01530 0.01543 0.01577 0.01800 0.01923 0.01991 0.02025 0.02072 0.02079 0.02085 0.02089 0.02092 0.02101 0.02103 0.02106 0.02107 0.02108 0.02111 0.02115 0.02116 0.02117 0.02118 0.02138 0.02143 0.02587 0.03321 0.04020 0.05571 0.05966 0.06441 0.06610 0.07068 0.07271 0.10119 0.10121 0.10634 0.10659 0.11515 0.11849 0.13847 0.14128 0.15952 0.15983 0.15993 0.15996 0.15999 0.16000 0.16000 0.16001 0.16001 0.16001 0.16004 0.16005 0.16010 0.16026 0.16038 0.16246 0.21939 0.21994 0.21998 0.22015 0.22126 0.22676 0.23324 0.23498 0.23639 0.24514 0.24658 0.24834 0.24970 0.24979 0.24994 0.25011 0.25025 0.25040 0.25121 0.25288 0.26139 0.27234 0.32273 0.32394 0.32625 0.32649 0.32875 0.32918 0.33230 0.34112 0.34125 0.34286 0.34303 0.34326 0.34346 0.34465 0.34533 0.34601 0.34730 0.34941 0.34943 0.34949 0.34961 0.34977 0.34996 0.35027 0.35521 0.36533 0.37066 0.37482 0.38726 0.39593 0.41629 0.41647 0.41717 0.41783 0.42224 0.44411 0.45367 0.45387 0.45576 0.45846 0.45860 0.45887 0.46070 0.46102 0.48204 0.49443 0.50959 0.54357 0.55477 0.70378 0.81817 0.90523 0.97684 RFO step: Lambda=-3.21710816D-08. 1 2 3 0.00178367 0.00000122 0.00000000 0.00000060 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.58872 2.83019 2.59221 2.85364 2.66668 2.66688 2.62904 2.80037 2.62780 2.80002 2.38744 2.38932 2.74657 2.65879 2.65884 2.76378 2.76091 2.85779 2.08276 2.09737 2.86119 2.08332 2.08183 2.67928 2.67703 2.68270 2.67685 2.66829 2.06944 2.66598 2.07223 2.67141 2.07306 2.67278 2.07233 2.67433 2.07103 2.67614 2.07052 2.67144 2.07075 2.67097 2.07073 2.07088 2.07099 2.07588 2.08453 2.08455 2.07584 2.08475 2.08450 2.08844 2.09606 1.87427 2.00910 2.00970 2.08526 2.32816 1.86895 2.08436 2.33219 1.86475 1.90702 2.06042 2.31225 1.90966 2.05871 2.31363 1.87594 1.90717 1.86666 1.96949 1.94806 1.89344 1.95059 1.76157 1.89796 1.96036 1.95170 1.93249 2.11351 2.08596 2.08309 2.10443 2.09533 2.08339 2.14866 1.95618 2.17825 2.14624 1.95859 2.17827 2.09759 2.07961 2.10576 2.09926 2.08459 2.09914 2.10181 2.08974 2.09162 2.10050 2.08261 2.10006 2.09980 2.09042 2.09297 2.09668 2.09203 2.09448 2.09532 2.09172 2.09609 2.09486 2.09279 2.09549 2.08863 2.09771 2.09682 2.09152 2.09533 2.09632 1.82273 1.92665 1.92550 1.94145 1.94135 1.90529 1.82238 1.92596 1.92682 1.94031 1.94221 1.90528 2.52619 -0.66481 -2.86453 1.27584 -0.77040 2.45646 -0.76081 -0.99528 -3.08227 1.16769 0.00967 -3.05327 -0.00028 -3.09603 -0.03262 3.09462 -3.13366 1.06123 -1.04608 -0.01336 3.11507 -3.11510 1.08169 -1.02602 -0.08025 3.11855 3.09889 0.01451 -3.11157 -0.06414 -0.01497 3.03246 -3.08152 0.00508 -0.00879 3.07781 -0.14599 2.98096 3.09634 -0.05989 -0.04243 3.08572 -3.12531 0.00284 0.67499 -2.50464 2.77888 -0.40075 -1.36663 1.73692 -0.93880 2.21106 1.02675 -2.10657 -3.07125 0.07861 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0.00002 0.00000 0.00004 0.00010 0.00000 0.00006 -0.00007 -0.00004 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00004 0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00005 -0.00004 -0.00004 -0.00003 0.00002 -0.00003 0.00000 -0.00005 0.00003 0.00001 0.00001 0.00000 0.00010 0.00022 0.00006 0.00002 0.00007 -0.00013 0.00003 -0.00003 0.00010 -0.00004 0.00003 -0.00003 -0.00007 0.00002 0.00002 -0.00013 -0.00008 -0.00009 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00025 0.00002 0.00000 -0.00004 -0.00007 0.00003 0.00003 0.00011 -0.00012 -0.00002 -0.00006 -0.00004 0.00011 0.00003 0.00010 -0.00010 -0.00012 0.00000 -0.00004 0.00009 0.00008 -0.00002 -0.00002 0.00001 -0.00001 0.00006 -0.00003 -0.00001 -0.00005 0.00005 0.00000 0.00011 -0.00011 0.00001 -0.00007 0.00005 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00007 -0.00005 0.00007 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00033 0.00025 -0.00020 -0.00023 -0.00019 -0.00119 -0.00177 0.00068 0.00061 0.00062 -0.00002 -0.00006 0.00012 -0.00049 0.00035 0.00016 -0.00188 -0.00198 -0.00196 0.00008 0.00001 0.00010 0.00011 0.00013 -0.00034 0.00010 -0.00028 0.00016 -0.00001 0.00003 -0.00009 -0.00005 0.00035 0.00108 -0.00017 0.00057 0.00064 0.00044 0.00059 0.00040 0.00074 0.00067 -0.00004 -0.00011 0.00092 0.00096 0.00089 0.00093 0.00099 0.00103 0.00102 0.00108 0.00106 0.00112 0.00107 0.00113 0.00001 -0.00005 -0.00003 -0.00009 -0.00002 -0.00003 0.00002 0.00002 0.00007 0.00016 0.00001 0.00010 -0.00011 -0.00013 -0.00005 -0.00007 0.00002 0.00003 0.00008 0.00009 0.00004 0.00003 -0.00004 -0.00005 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00005 0.00004 0.00000 0.00004 0.00000 0.00003 -0.00007 -0.00003 -0.00006 -0.00003 -0.00001 -0.00005 -0.00002 -0.00006 0.00004 0.00000 0.00004 0.00001 2.58882 2.83041 2.59227 2.85366 2.66676 2.66675 2.62907 2.80034 2.62790 2.79998 2.38747 2.38929 2.74650 2.65881 2.65886 2.76365 2.76082 2.85770 2.08276 2.09733 2.86118 2.08332 2.08185 2.67928 2.67702 2.68268 2.67684 2.66827 2.06945 2.66596 2.07223 2.67139 2.07306 2.67277 2.07234 2.67431 2.07102 2.67612 2.07052 2.67143 2.07074 2.67095 2.07072 2.07087 2.07099 2.07588 2.08452 2.08455 2.07584 2.08474 2.08449 2.08842 2.09581 1.87429 2.00909 2.00967 2.08520 2.32819 1.86899 2.08447 2.33207 1.86473 1.90695 2.06038 2.31236 1.90968 2.05881 2.31353 1.87582 1.90717 1.86662 1.96958 1.94814 1.89342 1.95057 1.76158 1.89796 1.96042 1.95167 1.93248 2.11346 2.08602 2.08309 2.10454 2.09522 2.08340 2.14858 1.95623 2.17827 2.14620 1.95860 2.17830 2.09759 2.07961 2.10575 2.09924 2.08460 2.09915 2.10181 2.08973 2.09164 2.10051 2.08263 2.10003 2.09979 2.09042 2.09298 2.09671 2.09200 2.09448 2.09532 2.09174 2.09608 2.09485 2.09279 2.09550 2.08865 2.09771 2.09681 2.09152 2.09534 2.09632 1.82271 1.92672 1.92545 1.94152 1.94131 1.90526 1.82237 1.92597 1.92684 1.94031 1.94223 1.90525 2.52651 -0.66456 -2.86473 1.27561 -0.77059 2.45527 -0.76257 -0.99461 -3.08166 1.16831 0.00965 -3.05333 -0.00016 -3.09652 -0.03227 3.09479 -3.13554 1.05925 -1.04803 -0.01329 3.11508 -3.11500 1.08179 -1.02590 -0.08060 3.11865 3.09861 0.01467 -3.11159 -0.06412 -0.01506 3.03241 -3.08118 0.00616 -0.00896 3.07838 -0.14536 2.98141 3.09694 -0.05948 -0.04169 3.08639 -3.12535 0.00273 0.67591 -2.50368 2.77977 -0.39982 -1.36564 1.73796 -0.93778 2.21214 1.02781 -2.10545 -3.07019 0.07973 3.09895 -0.06570 -0.00471 3.11383 -3.08921 0.05547 0.01505 -3.12345 -3.12625 0.03676 0.00707 -3.11311 3.11588 -0.02966 -0.01749 3.12016 -0.00790 3.13533 -3.12609 0.01714 0.00685 -3.13562 3.12685 -0.01563 -0.01280 3.13958 3.12570 -0.00511 0.01400 -3.13661 -3.12361 0.00896 0.01021 -3.13812 -3.13302 0.00183 -0.01043 3.13696 3.13205 -0.00374 0.00011 -3.13474 3.13089 -0.00396 0.00003 3.13582 -3.13253 0.00326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.009604 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.883093e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 10 11 12 12 12 13 13 13 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 8 12 9 13 10 11 16 28 17 29 16 17 9 10 11 16 17 14 30 31 15 32 33 18 20 19 21 22 34 23 35 24 36 25 37 26 38 27 39 26 40 27 41 42 43 44 45 46 47 48 49 1.3699 1.4977 1.3717 1.5101 1.4111 1.4113 1.3912 1.4819 1.3906 1.4817 1.2634 1.2644 1.4534 1.407 1.407 1.4625 1.461 1.5123 1.1022 1.1099 1.5141 1.1024 1.1017 1.4178 1.4166 1.4196 1.4165 1.412 1.0951 1.4108 1.0966 1.4136 1.097 1.4144 1.0966 1.4152 1.0959 1.4162 1.0957 1.4137 1.0958 1.4134 1.0958 1.0959 1.0959 1.0985 1.1031 1.1031 1.0985 1.1032 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 9 10 16 17 1 1 9 2 2 8 3 3 8 3 3 9 1 1 1 14 14 30 2 2 2 15 15 32 12 12 18 13 13 19 4 4 6 5 5 7 14 14 22 15 15 23 14 14 24 15 15 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 4 4 4 44 44 45 5 5 5 47 47 48 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 12 13 11 28 29 9 10 10 8 11 11 8 16 16 9 17 17 14 30 31 30 31 31 15 32 33 32 33 33 18 20 20 19 21 21 6 10 10 7 11 11 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 26 40 40 27 41 41 24 42 42 25 43 43 44 45 46 45 46 46 47 48 49 48 49 49 119.6589 120.0955 107.3879 115.1129 115.1476 119.4768 133.3938 107.0832 119.4252 133.6246 106.8422 109.2641 118.0533 132.4822 109.4153 117.9555 132.5611 107.4836 109.273 106.9517 112.8436 111.6156 108.486 111.7607 100.9307 108.7453 112.3202 111.8241 110.7234 121.0954 119.5168 119.3524 120.575 120.0537 119.3696 123.1091 112.0808 124.8046 122.9705 112.2189 124.8059 120.1828 119.1526 120.6513 120.2787 119.4382 120.2718 120.425 119.7335 119.8412 120.35 119.3249 120.3248 120.3098 119.772 119.9181 120.131 119.8642 120.0048 120.0531 119.847 120.0971 120.0268 119.9083 120.0629 119.6698 120.19 120.139 119.8355 120.0535 120.1102 104.4348 110.3889 110.3231 111.237 111.231 109.1652 104.415 110.3492 110.3988 111.1718 111.2806 109.1647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 8 8 8 13 13 9 9 9 11 11 10 10 28 28 16 16 16 29 29 17 17 17 1 1 10 10 1 1 9 9 2 2 8 8 3 3 8 8 3 3 9 9 1 1 30 30 31 31 2 2 32 32 33 33 12 12 20 20 12 12 18 18 13 13 21 21 13 13 19 19 14 14 34 34 15 15 35 35 14 14 36 36 15 15 37 37 18 18 38 38 19 19 39 39 20 20 40 40 21 21 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 8 12 12 12 9 9 13 13 13 10 10 11 11 16 16 28 28 28 17 17 29 29 29 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 9 10 14 30 31 8 11 15 32 33 8 16 9 17 6 10 44 45 46 7 11 47 48 49 2 11 2 11 3 16 3 16 3 17 3 17 4 6 4 6 5 7 5 7 18 20 18 20 18 20 19 21 19 21 19 21 22 34 22 34 24 36 24 36 23 35 23 35 25 37 25 37 26 38 26 38 27 39 27 39 26 40 26 40 27 41 27 41 24 42 24 42 25 43 25 43 22 42 22 42 23 43 23 144.7398 -38.0907 -164.1257 73.1004 -44.1408 140.7451 -43.591 -57.0255 -176.601 66.9038 0.554 -174.9397 -0.0161 -177.3892 -1.8691 177.3089 -179.5456 60.8042 -59.9358 -0.7657 178.4806 -178.4823 61.976 -58.7868 -4.5983 178.6798 177.5531 0.8311 -178.2801 -3.675 -0.8578 173.7474 -176.5584 0.2909 -0.5036 176.3456 -8.3647 170.7967 177.4074 -3.4313 -2.4313 176.7986 -179.0669 0.163 38.6742 -143.5054 159.2181 -22.9615 -78.302 99.5184 -53.7894 126.6842 58.8286 -120.6978 -175.9699 4.5037 177.5564 -3.7613 -0.2676 178.4147 -176.9979 3.1797 0.8608 -178.9615 -179.1255 2.0969 0.4041 -178.3735 178.5326 -1.6916 -0.9995 178.7763 -0.454 179.6395 -179.1164 0.9772 0.3902 -179.6598 179.1576 -0.8924 -0.7333 179.8843 179.0888 -0.2935 0.801 -179.7154 -178.9726 0.511 0.5849 -179.8036 -179.5088 0.1027 -0.5937 179.7368 179.4564 -0.2131 0.0071 -179.6046 179.3879 -0.2238 -0.0001 179.6692 -179.4829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 376.2311999999997 AuxInfo=1/0/N:28,29,26,27,22,24,23,25,18,20,19,21,12,13,14,15,8,9,10,11,16,17,6,7,4,5,1,2,3/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)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:49OOOOOO1O1C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s3s9;s1;s2;s12;s13;s4s6s10;s5s7s11;s14;s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s12;s12;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.743545 0.000000 3.625670 3.629040 0.000000 4.640716 5.800802 2.513127 0.000000 5.786667 4.638904 2.504584 4.398730 0.000000 3.464329 5.596176 3.573921 2.266054 5.997875 0.000000 5.611813 3.498392 3.566188 5.993035 2.264582 7.030067 0.000000 1.342388 2.417909 2.295175 3.688070 4.470398 3.178419 4.533836 0.000000 2.414480 1.346239 2.295205 4.480711 3.680813 4.520782 3.200325 1.469449 0.000000 2.522995 3.543346 1.407198 2.320322 3.900539 2.401107 4.645743 1.384760 2.285394 0.000000 3.538119 2.525693 1.405755 3.909303 2.317028 4.643951 2.409308 2.283379 1.383775 2.247255 0.000000 1.477473 4.219228 4.380306 4.582825 6.778418 2.774721 6.921053 2.407351 3.763104 3.022098 4.681851 0.000000 4.170381 1.467620 4.409902 6.803240 4.643846 6.889533 2.953661 3.744171 2.415129 4.684595 3.069305 5.646821 0.000000 2.355640 4.834841 5.775938 6.073531 8.085151 4.146179 7.948902 3.618260 4.758651 4.467018 5.878396 1.500553 6.204409 0.000000 4.680244 2.446134 4.709544 7.021860 4.754100 7.175158 3.359339 4.227490 3.039647 5.038651 3.490762 6.083644 1.499862 6.662253 0.000000 3.373325 4.959821 2.410044 1.370064 4.792873 1.214929 5.935772 2.627906 3.738427 1.459505 3.596935 3.213519 6.137412 4.704754 6.419681 0.000000 4.959256 3.383132 2.404495 4.795862 1.370752 5.938441 1.214647 3.739698 2.632651 3.595955 1.462142 6.142130 3.309745 7.310664 3.620667 4.806107 0.000000 2.668121 4.485950 6.259179 6.991657 8.362312 5.279687 7.843060 3.985801 4.783845 5.103633 6.061326 2.526897 5.751966 1.401366 6.367270 5.642387 7.401977 0.000000 4.459694 2.919473 5.212092 7.244884 5.703820 7.057559 4.640989 4.310417 3.513025 5.230229 4.220885 5.721495 2.514786 6.118296 1.402650 6.487306 4.676629 5.870886 0.000000 3.640923 6.176612 6.850916 6.760462 9.231830 4.615195 9.248121 4.823010 6.047866 5.482877 7.100572 2.500632 7.516442 1.403491 7.846791 5.427087 8.549826 2.430221 7.156876 0.000000 5.854738 3.618659 5.092944 7.431378 4.450153 7.948155 3.084390 5.188304 3.929220 5.730213 3.908987 7.228588 2.512471 7.936907 1.401778 7.063913 3.533953 7.726020 2.428870 9.101671 0.000000 4.044173 5.621686 7.649013 8.344565 9.709539 6.528106 9.062332 5.366902 6.083469 6.495675 7.397988 3.805431 6.755094 2.422073 7.336918 6.985761 8.702033 1.397788 6.725608 2.800418 8.727625 0.000000 5.500679 4.259912 5.994387 7.851901 6.298647 7.738932 5.476028 5.324235 4.651361 6.066314 5.151721 6.613106 3.797181 7.008129 2.423273 7.190188 5.477202 6.894867 1.396903 7.885480 2.800189 7.679138 0.000000 4.740314 7.041373 8.138272 8.151028 10.465353 6.003391 10.298945 6.012543 7.117473 6.795960 8.268241 3.786789 8.305952 2.421914 8.650780 6.812228 9.694253 2.798964 7.873325 1.396852 9.964820 2.421919 8.581390 0.000000 6.682764 4.766933 5.897490 8.030877 5.199615 8.563151 4.244585 6.059766 4.976250 6.507081 4.905129 7.954101 3.795572 8.640887 2.422375 7.719570 4.547979 8.528368 2.798931 9.684289 1.397517 9.478995 2.423091 10.531311 0.000000 4.903238 6.807246 8.488338 8.856234 10.681373 6.835159 10.218269 6.240867 7.134847 7.230452 8.399762 4.297759 7.974370 2.797531 8.425865 7.490389 9.763900 2.423375 7.682321 2.424388 9.797798 1.398107 8.488384 1.399339 10.438919 0.000000 6.532376 5.026112 6.307866 8.229611 6.080390 8.468351 5.315266 6.119927 5.279557 6.658974 5.449669 7.683535 4.297180 8.231491 2.797514 7.779007 5.426035 8.166296 2.422497 9.137499 2.423316 9.015855 1.399151 9.905658 1.398683 9.850877 0.000000 5.759740 7.202836 3.964646 1.456179 5.659785 2.672034 7.397861 4.982013 5.901280 3.671190 5.364245 5.389754 8.244854 6.807653 8.427623 2.396227 6.196194 7.877505 8.568352 7.256840 8.820855 9.166111 9.092772 8.638454 9.337800 9.504119 9.468439 0.000000 7.193029 5.768238 3.950484 5.644596 1.455757 7.397434 2.671575 5.893513 4.981350 5.351871 3.670154 8.225013 5.482410 9.511689 5.518121 6.185024 2.397911 9.727232 6.599199 10.675952 4.886199 11.054202 7.076043 11.895002 5.522880 12.068587 6.602603 6.782468 0.000000 2.102649 4.706670 4.329851 4.204722 6.743507 2.311705 7.147811 2.685404 4.081590 2.968006 4.822255 1.106907 6.051704 2.191069 6.245921 2.879068 6.265885 3.393682 5.773172 2.726925 7.288717 4.563227 6.466218 4.093293 7.850754 4.843775 7.483733 4.892290 8.195109 0.000000 2.106032 4.649088 4.321289 4.219121 6.767912 2.403749 7.051754 2.675276 4.050516 2.971880 4.792515 1.107191 6.109197 2.178207 6.711576 2.916956 6.224284 3.092932 6.533588 3.031744 7.798720 4.335643 7.492355 4.289194 8.619728 4.818802 8.484503 4.924259 8.202471 1.810607 0.000000 4.530209 1.978382 5.373262 7.698244 5.703534 7.568908 3.882247 4.391929 3.223089 5.491655 4.066768 5.979650 1.109645 6.289067 2.179415 6.924956 4.348507 5.601015 2.881801 7.598233 3.238284 6.428939 4.187752 8.223713 4.438270 7.711200 4.819860 9.124103 6.494964 6.508775 6.470912 0.000000 4.785083 2.111036 4.303511 6.788610 4.076089 7.177007 2.089085 4.132456 2.684607 4.849933 2.901760 6.242616 1.109294 6.936168 2.197525 6.300817 2.726382 6.522308 3.459059 8.285442 2.663834 7.580293 4.617030 9.137647 4.057356 8.828545 4.855490 8.244091 4.743316 6.665186 6.545470 1.817008 0.000000 2.310325 3.582643 5.725803 6.795972 7.656431 5.372702 6.949691 3.488918 4.029755 4.729251 5.345402 2.737326 4.824305 2.161551 5.597712 5.506435 6.607602 1.092068 5.281947 3.417556 6.956345 2.166789 6.442239 3.891000 7.871975 3.415772 7.651864 7.829087 8.969958 3.696645 3.215470 4.630273 5.545889 0.000000 3.792712 2.677807 5.319020 7.200680 6.226777 6.686474 5.201595 3.954898 3.413121 5.060911 4.416713 4.996667 2.716518 5.203832 2.161406 6.271386 5.143745 4.871860 1.090851 6.227976 3.414883 5.661232 2.164519 6.863152 3.889714 6.614631 3.413895 8.488567 7.261309 5.140584 5.871074 2.844335 3.794715 4.336253 0.000000 4.038681 6.705676 6.835243 6.378466 9.274036 4.156939 9.547044 5.037425 6.378343 5.442489 7.281865 2.703444 8.061890 2.167771 8.297440 5.119177 8.739093 3.418666 7.602713 1.088898 9.471254 3.889308 8.226501 2.157475 9.978956 3.410070 9.412981 6.689933 10.727953 2.546047 3.117501 8.269182 8.790971 4.318281 6.756887 0.000000 6.322340 3.914672 5.110067 7.529865 4.019382 8.273308 2.389905 5.520194 4.144081 5.945918 3.874871 7.723986 2.718979 8.515917 2.165334 7.294390 3.130629 8.282000 3.418785 9.746154 1.092800 9.330912 3.892866 10.649824 2.164220 10.464114 3.414640 8.934930 4.215268 7.848698 8.167308 3.465756 2.405112 7.433426 4.315869 10.116757 0.000000 4.667873 5.768751 8.199583 9.119707 10.100118 7.425679 9.220623 5.931778 6.434246 7.151233 7.786484 4.681256 6.754302 3.408192 7.417864 7.781838 8.998082 2.156688 6.863451 3.889304 8.819147 1.088890 7.868448 3.409345 9.618296 2.159909 9.198561 10.022325 11.384517 5.500687 5.174303 6.258487 7.571484 2.492514 5.799574 4.978192 9.390823 0.000000 5.735623 4.933346 6.632997 8.264202 7.182033 7.922735 6.493229 5.753143 5.315314 6.520687 5.925806 6.679145 4.670031 6.922397 3.409952 7.520478 6.403769 6.858263 2.156960 7.638269 3.888972 7.517541 1.088799 8.238366 3.409885 8.183399 2.160525 9.418008 8.027434 6.449282 7.648313 4.952918 5.575189 6.561367 2.492021 7.955531 4.981611 7.745409 0.000000 5.716970 8.079840 9.000263 8.804407 11.365770 6.592532 11.298268 6.948213 8.106048 7.633161 9.214897 4.655505 9.338224 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3.174483 6.667986 2.641219 3.789353 3.137710 4.618113 1.109879 5.773525 2.180693 6.330468 3.392977 5.973981 3.011831 6.127577 3.140795 7.434993 4.289849 7.084062 4.381165 8.249823 4.847680 8.095547 5.423183 8.079757 1.795073 0.000000 4.494021 2.031520 5.483954 7.858284 5.873299 7.465242 3.924662 4.396255 3.307347 5.556160 4.214870 5.819369 1.102444 6.038061 2.185328 6.945509 4.493248 5.255827 2.879576 7.369671 3.286513 6.052831 4.210685 7.961701 4.499462 7.387722 4.871104 9.252307 6.613216 6.620773 6.075631 0.000000 4.875263 2.136167 4.525676 7.124945 4.262365 7.281623 2.156531 4.247383 2.835131 5.041961 3.127008 6.255872 1.101655 6.863737 2.178588 6.490595 2.922296 6.347384 3.468935 8.247836 2.642348 7.369389 4.632322 9.061248 4.054237 8.676852 4.867409 8.582537 4.846829 6.944581 6.334105 1.813438 0.000000 2.534311 3.367853 5.767466 7.015381 7.596372 5.613926 6.597560 3.584451 3.938447 4.884693 5.290431 2.754184 4.496391 2.173049 5.203791 5.729785 6.433095 1.095099 4.851690 3.435081 6.584260 2.183942 6.015094 3.922544 7.487430 3.447975 7.245844 8.075059 8.820966 3.784412 3.071031 4.242311 5.320019 0.000000 3.415406 2.839462 5.335387 7.069303 6.608547 6.121233 5.433363 3.755268 3.464348 4.910671 4.573840 4.735702 2.751206 4.878825 2.178996 5.957288 5.425186 4.481691 1.096579 5.953721 3.439881 5.293144 2.180019 6.594297 3.924008 6.308541 3.445189 8.232090 7.685303 5.214271 5.462613 2.822550 3.819944 3.894746 0.000000 4.011336 6.689327 6.995606 6.537748 9.559368 4.296403 9.525544 5.117074 6.411394 5.601632 7.396492 2.730777 7.977037 2.179861 8.145709 5.294987 8.841668 3.441123 7.384782 1.097019 9.331169 3.919095 7.967103 2.178348 9.805601 3.441890 9.185618 6.814925 11.014071 2.444295 3.299757 8.089737 8.811151 4.340333 6.522546 0.000000 6.093505 3.898452 5.057634 7.481627 4.304865 7.899609 2.842849 5.326512 4.092329 5.782233 3.915306 7.571386 2.735142 8.312448 2.175027 7.058579 3.411085 8.000012 3.439712 9.595209 1.096630 9.042775 3.922245 10.485899 2.183870 10.239975 3.444897 8.839046 4.627065 7.998782 7.831559 3.521291 2.372798 7.093154 4.341584 10.014610 0.000000 4.866235 5.617326 8.274230 9.360533 10.059864 7.683792 8.857167 6.052065 6.391775 7.332303 7.767647 4.724782 6.422507 3.444179 7.054246 8.028256 8.843054 2.175228 6.485615 3.918070 8.470129 1.095942 7.498149 3.439262 9.270235 2.179676 8.843478 10.285468 11.229646 5.588569 5.100631 5.831823 7.294879 2.514550 5.417617 5.014981 9.053749 0.000000 5.170402 5.071472 6.519238 7.825460 7.686298 6.912922 6.894534 5.389685 5.295943 6.147265 6.033916 6.347503 4.721629 6.555911 3.446140 6.866114 6.770803 6.467464 2.174898 7.313776 3.921373 7.154978 1.095673 7.938829 3.441569 7.868209 2.181249 8.758134 8.689021 6.440885 7.239503 4.971793 5.599926 6.136536 2.509193 7.650054 5.017846 7.381121 0.000000 5.773267 8.060474 9.167989 9.000291 11.609820 6.773802 11.208459 7.065659 8.150197 7.823236 9.327560 4.706673 9.203833 3.446830 9.439311 7.717095 10.720798 3.923379 8.552321 2.177396 10.748329 3.440569 9.144203 1.095792 11.229829 2.180101 10.496754 9.319750 13.019633 4.778019 5.234813 9.029256 10.128219 5.018276 7.537050 2.504886 11.489162 4.347123 8.686862 0.000000 7.236842 5.739966 6.308118 8.215948 5.836480 8.543342 5.114696 6.594576 5.737563 6.878142 5.563404 8.683986 4.716351 9.406704 3.447059 7.856432 5.305797 9.269065 3.923329 10.505082 2.178698 10.252503 3.442500 11.389978 1.095781 11.276795 2.179498 9.347477 6.159920 8.861189 9.173016 5.401155 4.735840 8.540991 5.019756 10.795671 2.514448 10.355471 4.348472 12.284848 0.000000 6.099706 7.645802 9.693198 10.178763 11.826460 8.142573 10.937002 7.432930 8.148918 8.516033 9.484049 5.446207 8.579125 3.934912 8.994249 8.826083 10.728003 3.445112 8.184459 3.442869 10.391009 2.182530 8.948547 2.180608 11.005461 1.095861 10.353888 10.803106 13.118303 5.961907 5.920160 8.116285 9.511320 4.354685 7.090491 4.347505 11.088715 2.512884 8.574232 2.513404 12.099357 0.000000 6.868437 6.182773 6.947541 8.374794 7.373544 8.103970 6.776529 6.620806 6.211755 7.035197 6.442938 8.178720 5.447286 8.684555 3.933368 7.770746 6.729410 8.650348 3.442275 9.542205 3.442984 9.477366 2.181978 10.307719 2.180123 10.280035 1.095922 9.309160 8.064058 8.201522 8.926647 5.946018 5.943230 8.162484 4.350400 9.779733 4.351894 9.669062 2.512916 11.073539 2.512134 11.029869 0.000000 6.637839 7.952033 4.512332 2.052879 6.044844 3.790807 7.923552 5.794908 6.596136 4.419435 5.919908 6.560696 8.938296 8.012855 8.841360 3.302016 6.659857 9.081882 8.934556 8.488794 9.014090 10.405921 9.203182 9.894756 9.293406 10.775123 9.386252 1.098510 7.158735 5.918483 6.336541 9.867465 9.024897 8.979161 9.013677 7.893633 9.159354 11.252314 9.495578 10.397297 9.650446 11.851213 9.811610 0.000000 5.813432 7.636675 4.697370 2.133495 6.785209 2.703668 8.304650 5.279112 6.374995 4.089915 6.055543 5.371611 8.829690 6.724294 8.850930 2.724031 7.085005 7.912874 8.771167 7.023121 9.299340 9.156577 9.152942 8.401114 9.672677 9.376116 9.603453 1.103086 8.068019 4.640766 5.117757 9.627156 9.076199 7.980738 8.628714 6.344143 9.565089 10.076195 9.319904 8.826174 10.209602 10.426366 10.095340 1.816970 0.000000 5.839242 7.568385 4.582159 2.132678 6.602565 2.714036 8.152696 5.258820 6.289349 4.056784 5.925012 5.709821 8.562757 7.058647 8.281020 2.716721 6.926632 8.222832 8.096887 7.383779 8.571434 9.477991 8.222385 8.764027 8.702481 9.723182 8.532968 1.103098 7.881102 4.876478 5.769747 9.430321 8.859918 8.254945 8.100292 6.714446 8.930221 10.382519 8.335501 9.197030 9.160580 10.775705 8.875423 1.816914 1.797934 0.000000 7.944930 6.642370 4.506972 6.045537 2.052440 7.913209 3.788246 6.589541 5.794394 5.913748 4.419181 8.899228 6.651021 10.216780 6.843131 6.655656 3.301218 10.414039 7.938215 11.425344 6.271964 11.762715 8.466149 12.668652 6.938276 12.825488 8.020019 7.152926 1.098487 9.069250 8.580859 7.644238 5.901665 9.614898 8.535926 11.481771 5.561616 12.067978 9.403611 13.597685 6.827873 13.856411 8.683771 6.809899 7.912249 7.721008 0.000000 7.631799 5.856023 4.662655 6.732592 2.132923 8.231577 2.723236 6.362519 5.289679 6.022645 4.088382 8.809514 5.491350 9.983927 5.585073 7.030017 2.732056 9.990883 6.802193 11.267626 4.827895 11.268567 7.308886 12.417440 5.527445 12.420994 6.754124 7.989745 1.103201 9.090377 8.644089 6.449381 4.661138 9.104552 7.517549 11.456400 3.978850 11.454629 8.327128 13.397735 5.359247 13.403696 7.450943 7.843947 8.782470 8.411302 1.816338 0.000000 7.569275 5.802628 4.618884 6.678381 2.133444 8.221424 2.690117 6.299856 5.247446 5.962855 4.058778 8.582110 5.722212 9.752254 6.248241 6.992337 2.709606 9.724156 7.496534 11.060207 5.835873 10.998539 8.262325 12.196785 6.800163 12.171975 7.960117 7.969257 1.103068 8.968837 8.201835 6.580128 4.815304 8.819062 8.011113 11.278637 4.995357 11.166435 9.260848 13.191767 6.828989 13.150573 8.779821 7.810394 8.592174 8.594994 1.817409 1.797997 0.000000 0.1818426 0.1098975 0.0842316 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= 310 310 312 313 313 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23005 NPrTT= 119010 LenC2= 18588 LenP2D= 55747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 8.26D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 312 312 312 312 312 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1374.68004988134 -1374.61675546084 0.063294420496 -1374.93526589738 -0.318510436538 -1374.90619126060 0.029074636778 -1375.07868507668 -0.172493816085 -1375.10387924490 -0.025194168216 -1375.10750396115 -0.003624716247 -1375.10850467091 -0.001000709760 -1375.10855029233 -0.000045621418 -1375.10852764629 0.000022646041 -1375.10853617531 -0.000008529027 -1375.10853084473 0.000005330585 -1375.10853727546 -0.000006430731 -1375.10853757360 -0.000000298139 -1375.10853758687 -0.000000013277 -1375.10853758765 -0.000000000778 -1375.10853758786 -0.000000000211 -1375.10853758779 0.000000000073 -1375.10853759 18 1.370258458043e+03 -8.621585502920e+03 3.172699611482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.93799209e-01 5.50579257e-02 -5.33548585e-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 47 48 49 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006072470 -0.002044599 0.001590619 0.007797333 -0.005983470 0.005984963 0.007580393 0.000511480 0.002292181 -0.012479160 0.012870081 -0.000075134 -0.004754140 -0.013388102 -0.008574954 0.037267451 -0.057585427 -0.004668805 0.011517264 0.061619726 0.033847834 -0.009963596 0.026406900 0.004328153 0.001925547 -0.026666187 -0.003010759 -0.010824155 -0.009932241 -0.006778342 -0.015633831 0.009484038 -0.002942983 0.006361468 0.002917486 0.000695568 0.007806486 0.010128039 0.019168321 -0.006616032 -0.005073398 -0.005608164 -0.004841005 0.000997679 0.007608825 -0.025024175 0.044496038 0.004614460 -0.002911520 -0.051990532 -0.022491825 -0.004158828 0.007844481 0.005739066 0.006375037 -0.005261728 0.002069156 -0.002165852 -0.002614379 -0.002475607 -0.006909471 0.004504647 0.004778061 0.003648637 0.005413075 0.006131824 0.007966954 -0.004636189 -0.004211308 0.005640282 -0.008721637 -0.003646005 -0.005312116 0.007144447 -0.004778462 0.010230089 -0.002256412 0.002727972 0.000825173 0.004220482 -0.009962939 -0.006636434 0.003278978 -0.001030941 -0.005076431 -0.004898447 -0.003041166 0.001958340 -0.003610945 0.004946005 0.000895938 -0.000352539 -0.002817362 -0.003150892 0.005398723 -0.003036588 0.005043881 0.001945820 -0.004689245 -0.000469463 0.000696992 -0.000540451 0.002080659 -0.002399389 0.001627015 -0.002769894 -0.002654194 -0.003711870 -0.000584752 0.000094177 0.001352258 0.002192084 0.002795018 0.003139681 0.003715845 -0.001541177 -0.002567983 0.002646637 -0.003604557 -0.001900910 -0.003035377 0.003308400 -0.002167629 0.005028405 -0.000909144 0.001286251 0.000747063 0.001610459 -0.004775028 -0.002998226 -0.005547860 -0.002364311 -0.000635686 -0.006625303 0.001420732 0.001017797 -0.005062932 -0.004475422 -0.004904272 0.004532954 -0.000673701 -0.001351328 0.006793498 -0.002059645 -0.003134599 0.004347167 0.003728592 0.061619726 0.011969049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1375.13194230626 -1375.13196827349 -0.000025967238 -1375.13196799937 0.000000274122 -1375.13196838786 -0.000000388487 -1375.13196841723 -0.000000029374 -1375.13196843531 -0.000000018076 -1375.13196843582 -0.000000000510 -1375.13196843591 -0.000000000086 -1375.13196843589 0.000000000015 -1375.13196844 9 1.368694839976e+03 -8.563174747467e+03 3.144524386295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.765346 -10.042043 -10.041598 -9.989681 -9.989097 -9.983765 -9.983532 -9.955703 -9.953937 -9.953107 -9.953011 -9.917386 -9.916330 -9.909495 -9.908841 -9.908176 -9.908036 -9.906728 -9.906418 -9.906280 -9.905891 -9.905194 -9.901730 -1.039718 -1.014593 -1.009361 -0.987424 -0.971974 -0.934705 -0.934301 -0.780923 -0.778652 -0.750774 -0.736584 -0.703829 -0.698178 -0.682397 -0.676026 -0.673161 -0.654723 -0.633679 -0.629775 -0.599506 -0.557837 -0.549454 -0.545760 -0.539361 -0.529592 -0.515673 -0.506888 -0.492147 -0.478917 -0.465828 -0.462875 -0.454804 -0.442880 -0.442170 -0.428592 -0.425916 -0.420343 -0.416368 -0.412608 -0.406878 -0.404713 -0.400257 -0.388822 -0.384834 -0.382662 -0.379189 -0.375273 -0.373491 -0.370619 -0.369695 -0.364589 -0.354614 -0.350201 -0.335045 -0.326940 -0.322029 -0.314792 -0.309639 -0.308355 -0.304458 -0.302497 -0.299660 -0.296248 -0.280231 -0.264839 -0.260607 -0.259930 -0.241537 -0.235930 -0.228550 -0.227081 -0.225269 -0.222625 -0.216005 -0.208700 -0.107357 -0.052999 -0.048996 -0.042198 -0.039342 -0.036926 0.013924 0.026728 0.040223 0.040934 0.051145 0.058235 0.078720 0.083845 0.092186 0.098006 0.098440 0.101762 0.103381 0.104672 0.119866 0.128852 0.131144 0.134463 0.139591 0.143166 0.151957 0.153717 0.157691 0.159479 0.161845 0.165569 0.166507 0.170380 0.171046 0.172802 0.177943 0.184591 0.185499 0.193585 0.200327 0.206051 0.215037 0.219067 0.223951 0.226496 0.228020 0.233283 0.236158 0.238992 0.244557 0.250926 0.257009 0.262009 0.263954 0.265109 0.271754 0.276430 0.281197 0.282007 0.285338 0.289835 0.298402 0.299648 0.303752 0.309217 0.317322 0.319318 0.324192 0.328638 0.336611 0.341934 0.344298 0.348039 0.355284 0.358650 0.361427 0.362563 0.364837 0.368215 0.374555 0.378896 0.380467 0.384896 0.391078 0.394589 0.396423 0.399857 0.407425 0.409039 0.411422 0.418877 0.421038 0.423366 0.431786 0.437683 0.440791 0.451808 0.457869 0.464553 0.473612 0.479991 0.485437 0.492190 0.496453 0.499376 0.503712 0.507329 0.520105 0.525892 0.530460 0.544709 0.553356 0.602483 0.606891 0.610102 0.614020 0.624115 0.629244 0.632634 0.652061 0.653357 0.657433 0.666168 0.674027 0.675855 0.697217 0.704015 0.718403 0.721799 0.738409 0.740426 0.745988 0.753341 0.769929 0.777753 0.801243 0.811130 0.820797 0.828925 0.844656 0.850428 0.859986 0.873461 0.887031 0.903422 0.910025 0.910630 0.919083 0.924566 0.930106 0.940547 0.949459 0.964183 0.976679 0.980600 0.985411 1.003261 1.011741 1.027989 1.036107 1.037372 1.043023 1.052470 1.055785 1.060000 1.081022 1.090643 1.093382 1.101028 1.102862 1.118922 1.138361 1.158496 1.169194 1.176932 1.200848 1.222271 1.239383 1.249885 1.258332 1.266408 1.307473 1.310266 1.329371 1.350220 1.370382 1.405769 1.485040 1.500652 1.644813 1.679507 1.688648 1.755801 1.781146 1.798547 1.828385 22.253976 22.309372 22.323211 22.438655 22.498154 22.506270 22.512384 22.527209 22.539972 22.551959 22.557018 22.597844 22.605479 22.611710 22.645242 22.653845 22.667439 22.675668 22.682719 22.740138 22.776259 22.780894 41.487027 41.501578 41.509886 41.548970 41.561928 41.562222 41.572607 29.115495 29.115719 29.115761 29.115928 29.116096 29.117006 29.117126 15.955989 15.956221 15.954529 15.954119 15.953453 15.953508 15.957326 15.958413 15.958414 15.957413 15.955201 15.954826 15.956194 15.955827 15.954990 15.956005 15.955195 15.955691 15.954818 15.956304 15.956009 15.954717 2.408245 2.478734 2.530281 2.535562 2.618060 2.814968 2.814780 1.512577 1.507340 1.893157 1.817883 1.627056 1.703383 1.717189 1.608920 1.608653 1.735874 1.697488 1.719308 1.669089 1.713426 1.470920 1.530963 1.607853 1.598117 2.123311 1.608376 1.732039 1.666381 1.445013 1.132059 1.343990 1.390909 1.433045 1.310704 1.338338 1.649352 1.461545 1.750469 1.848131 1.461557 1.553306 1.478878 1.431741 1.484811 1.542131 1.330998 1.524539 1.483274 1.327298 1.372985 1.997025 1.551930 1.808917 1.562038 1.035640 1.298220 2.194240 2.161804 1.511559 1.456883 1.457433 1.723756 2.117304 2.138167 2.301451 2.274938 2.450221 2.466200 1.161853 1.249242 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1.980041 2.128476 2.090677 2.238556 1.883090 2.150280 2.385434 2.143193 2.282532 2.521109 2.854272 2.672317 3.361007 2.131407 2.085982 2.027646 2.389652 2.151946 2.162593 2.665482 2.494720 2.622010 2.765153 2.696515 2.631210 2.367459 2.515673 2.600276 2.562054 2.657264 2.548016 2.705258 2.741302 2.776759 2.759370 2.786188 2.749637 2.800365 2.713217 2.866969 2.909839 2.880999 2.791732 2.785309 2.816383 2.843777 2.708384 2.930791 2.906552 2.934860 2.897780 2.873125 2.883414 2.857475 2.742950 2.555024 2.859093 2.745572 2.947151 2.776706 2.746094 2.766833 2.794752 2.827056 2.746381 2.825625 2.743357 2.623131 2.697922 2.941084 2.889608 2.879525 3.082905 2.919101 2.850017 2.815359 2.817286 2.789295 2.814611 2.907722 3.591819 2.894165 2.944634 5.056186 5.100286 5.262982 5.439387 5.454754 5.413183 5.386191 57.409340 57.407943 57.407720 57.412029 57.392661 57.391177 57.406251 57.410098 57.408200 57.405943 57.406311 57.397537 57.397095 57.400274 57.388970 57.389041 57.386710 57.396005 57.396324 57.388810 57.381258 57.381760 105.848610 105.845395 105.848110 105.840688 105.840537 105.840310 105.839552 1.368694839976D+03 PT16374S 2018-04-13T20:29:15.000+02:00 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 47 48 49 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.231624 -0.209017 -0.191030 -0.239395 -0.237254 -0.240854 -0.257811 0.150528 0.100392 0.044058 0.097565 -0.362732 -0.498732 0.403294 0.415635 0.189023 0.192477 -0.388380 -0.344386 -0.434393 -0.413720 -0.229995 -0.236672 -0.228619 -0.235494 -0.244931 -0.238683 -0.501892 -0.500570 0.248731 0.246112 0.229449 0.280164 0.274410 0.261374 0.242409 0.272655 0.230388 0.232765 0.229692 0.231408 0.231293 0.232539 0.238342 0.238358 0.238299 0.239639 0.235708 0.239481 0.00000 -18.76620 -18.76535 -10.04204 -10.04160 -9.98968 -9.98910 -9.98377 -9.98353 -9.95570 -9.95394 -9.95311 -9.95301 -9.91739 -9.91633 -9.90949 -9.90884 -9.90818 -9.90804 -9.90673 -9.90642 -9.90628 -9.90589 -9.90519 -9.90173 -1.03972 -1.01459 -1.00936 -0.98742 -0.97197 -0.93471 -0.93430 -0.78092 -0.77865 -0.75077 -0.73658 -0.70383 -0.69818 -0.68240 -0.67603 -0.67316 -0.65472 -0.63368 -0.62977 -0.59951 -0.55784 -0.54945 -0.54576 -0.53936 -0.52959 -0.51567 -0.50689 -0.49215 -0.47892 -0.46583 -0.46287 -0.45480 -0.44288 -0.44217 -0.42859 -0.42592 -0.42034 -0.41637 -0.41261 -0.40688 -0.40471 -0.40026 -0.38882 -0.38483 -0.38266 -0.37919 -0.37527 -0.37349 -0.37062 -0.36970 -0.36459 -0.35461 -0.35020 -0.33505 -0.32694 -0.32203 -0.31479 -0.30964 -0.30836 -0.30446 -0.30250 -0.29966 -0.29625 -0.28023 -0.26484 -0.26061 -0.25993 -0.24154 -0.23593 -0.22855 -0.22708 -0.22527 -0.22263 -0.21601 -0.20870 -0.10736 -0.05300 -0.04900 -0.04220 -0.03934 -0.03693 0.01392 0.02673 0.04022 0.04093 0.05115 0.05824 0.07872 0.08385 0.09219 0.09801 0.09844 0.10176 0.10338 0.10467 0.11987 0.12885 0.13114 0.13446 0.13959 0.14317 0.15196 0.15372 0.15769 0.15948 0.16185 0.16557 0.16651 0.17038 0.17105 0.17280 0.17794 0.18459 0.18550 0.19358 0.20033 0.20605 0.21504 0.21907 0.22395 0.22650 0.22802 0.23328 0.23616 0.23899 0.24456 0.25093 0.25701 0.26201 0.26395 0.26511 0.27175 0.27643 0.28120 0.28201 0.28534 0.28983 0.29840 0.29965 0.30375 0.30922 0.31732 0.31932 0.32419 0.32864 0.33661 0.34193 0.34430 0.34804 0.35528 0.35865 0.36143 0.36256 0.36484 0.36821 0.37456 0.37890 0.38047 0.38490 0.39108 0.39459 0.39642 0.39986 0.40743 0.40904 0.41142 0.41888 0.42104 0.42337 0.43179 0.43768 0.44079 0.45181 0.45787 0.46455 0.47361 0.47999 0.48544 0.49219 0.49645 0.49938 0.50371 0.50733 0.52011 0.52589 0.53046 0.54471 0.55336 0.60248 0.60689 0.61010 0.61402 0.62411 0.62924 0.63263 0.65206 0.65336 0.65743 0.66617 0.67403 0.67585 0.69722 0.70402 0.71840 0.72180 0.73841 0.74043 0.74599 0.75334 0.76993 0.77775 0.80124 0.81113 0.82080 0.82892 0.84466 0.85043 0.85999 0.87346 0.88703 0.90342 0.91003 0.91063 0.91908 0.92457 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0.82296 0.11647 0.17443 0.23755 1.17441 0.81404 0.75419 0.55808 0.86681 0.82770 0.91137 0.20627 0.19529 0.09914 1.17442 0.81414 0.75594 0.51859 0.90040 0.88804 0.81426 0.03019 0.10888 0.21539 1.17442 0.81415 0.75584 0.52526 0.86419 0.82784 0.91140 0.16747 0.14676 0.04149 1.17442 0.81416 0.75588 0.51760 0.89928 0.89365 0.81009 0.05141 0.14518 0.15844 1.17442 0.81415 0.75605 0.51858 0.86119 0.83481 0.90741 0.12845 0.19522 0.02914 1.17443 0.81417 0.75616 0.52834 0.91692 0.87468 0.80882 0.15812 0.03781 0.17004 1.17443 0.81417 0.75662 0.53609 0.84875 0.82204 0.92793 0.07751 0.12848 0.14834 1.17437 0.81431 0.75225 0.67255 0.95749 0.78217 0.88967 0.19548 0.10181 0.15842 1.17437 0.81431 0.75229 0.67234 0.83041 0.82892 0.96991 0.14205 0.12028 0.19331 0.50667 0.20480 0.51092 0.26869 0.51369 0.25549 0.50634 0.21570 0.51219 0.22251 0.51290 0.23051 0.51560 0.24726 0.51401 0.23607 0.51604 0.25770 0.51571 0.25380 0.51608 0.25721 0.51593 0.25681 0.51594 0.25586 0.51581 0.25493 0.51264 0.24766 0.50986 0.24975 0.50967 0.24771 0.51261 0.24693 0.51000 0.25117 0.50954 0.24768 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 47 48 49 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.245786 -0.237373 -0.197305 -0.248044 -0.246897 -0.272752 -0.280441 0.139388 0.109694 0.095442 0.129895 -0.430285 -0.471004 0.445817 0.399757 0.191201 0.184799 -0.367812 -0.333627 -0.437835 -0.407301 -0.220249 -0.228814 -0.220107 -0.219408 -0.239489 -0.234354 -0.498508 -0.498191 0.288527 0.220389 0.230817 0.277960 0.265300 0.256581 0.237136 0.249926 0.226257 0.230491 0.226718 0.227260 0.228203 0.229260 0.239696 0.240389 0.242619 0.240450 0.238828 0.242784 0.00000 -5.27547443e-01 -2.12357776e-02 -3.62774278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3409 -0.0540 -0.9221 1.6282 -144.3353 -150.1766 -161.6331 -4.1745 5.2628 -0.8290 7.7130 1.8718 -9.5848 -4.1745 5.2628 -0.8290 -92.3201 -35.8705 -62.8960 -69.2104 -3.8577 10.3943 -14.6170 21.0430 -49.3162 -17.3085 -6656.6003 -7606.4325 -2168.7080 701.4067 -409.5028 995.4641 547.1069 -616.2029 494.8365 -2117.5003 -1523.9425 -1622.9490 267.2151 -76.1671 515.3636 0 -1375.1319684 6.458E-9 1.431E-5 5.7344316,1.3916258,-7.1260574,-3.1036046,3.9127807,-0.6163292 C01 [X(C22H20O7)] -0.5275474 -0.0212358 -0.3627743 @ 0.000018236 0.000014464 0.000013996 0.000003509 0.000009825 0.000030870 0.000014197 0.000024616 0.000015053 -0.000003007 0.000003042 -0.000022959 -0.000030693 0.000003176 -0.000013706 -0.000001555 -0.000008256 -0.000010311 -0.000003615 0.000017849 0.000002177 -0.000029352 0.000028796 -0.000004190 0.000031338 0.000002877 -0.000041311 -0.000009284 -0.000043751 -0.000023507 -0.000054590 -0.000004607 0.000010499 0.000045548 -0.000017637 0.000016596 -0.000008319 -0.000012389 -0.000005888 -0.000016941 -0.000003162 -0.000011564 0.000012522 -0.000013925 -0.000025011 0.000011229 0.000037520 0.000044152 0.000049781 -0.000045577 -0.000008080 0.000005601 -0.000007193 0.000013186 0.000000806 0.000000387 -0.000006749 0.000003979 0.000007297 0.000003648 0.000006758 -0.000000376 0.000013125 -0.000005761 0.000004934 0.000002405 -0.000009949 0.000005104 0.000004921 0.000000298 0.000003841 0.000008053 0.000001800 -0.000001466 -0.000006115 -0.000005005 0.000002834 -0.000002016 0.000001159 -0.000002015 0.000002799 -0.000004714 -0.000017316 0.000005658 -0.000004247 0.000001614 -0.000000966 -0.000012302 -0.000004487 0.000010776 -0.000003722 -0.000005556 -0.000011175 -0.000002933 0.000006118 0.000000307 -0.000008950 0.000002025 -0.000001839 0.000000661 0.000008485 -0.000003169 -0.000004849 -0.000000099 0.000001172 0.000002194 0.000004420 0.000004049 -0.000004548 -0.000000616 -0.000006095 -0.000003202 0.000000519 0.000002209 -0.000000530 0.000000197 0.000001460 0.000001185 0.000005494 0.000004452 0.000001113 -0.000002921 -0.000000734 -0.000003339 0.000001451 0.000005929 0.000001080 -0.000001736 0.000001782 0.000004679 0.000001145 0.000002403 0.000008985 0.000002148 -0.000005423 0.000000515 0.000000736 0.000002207 0.000003032 -0.000004878 -0.000005716 -0.000001116 -0.000003437 -0.000000193 0.000002318 0.000000489 -0.000007168 376.2311999999997 AuxInfo=1/0/N:28,29,26,27,22,24,23,25,18,20,19,21,12,13,14,15,8,9,10,11,16,17,6,7,4,5,1,2,3/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)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:49OOOOOO1O1C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s3s9;s1;s2;s12;s13;s4s6s10;s5s7s11;s14;s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s12;s12;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000289171 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2311999999997 0 1 AuxInfo=1/0/N:28,29,26,27,22,24,23,25,18,20,19,21,12,13,14,15,8,9,10,11,16,17,6,7,4,5,1,2,3/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)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:49OOOOOO1O1C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s3s9;s1;s2;s12;s13;s4s6s10;s5s7s11;s14;s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s12;s12;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32754.inp" -scrdir="/scratch/" chk=000289171-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 000289171 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000196 0.000047 0.100015 0.024759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.663714e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2674.8235300608 330 776 330 104 104 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 49 49 49 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 0 0 0 376.2311999999997 AuxInfo=1/0/N:28,29,26,27,22,24,23,25,18,20,19,21,12,13,14,15,8,9,10,11,16,17,6,7,4,5,1,2,3/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)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:49OOOOOO1O1C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s3s9;s1;s2;s12;s13;s4s6s10;s5s7s11;s14;s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s12;s12;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803061 0.000000 3.651451 3.655500 0.000000 4.655942 5.920630 2.655965 0.000000 5.914690 4.662543 2.649283 4.748692 0.000000 3.332748 5.567358 3.644808 2.334913 6.249591 0.000000 5.569904 3.336016 3.647736 6.261904 2.333666 7.100262 0.000000 1.369892 2.439894 2.298040 3.745635 4.572071 3.134471 4.487206 0.000000 2.438954 1.371740 2.300297 4.578150 3.746175 4.484067 3.134372 1.453423 0.000000 2.550382 3.591926 1.411148 2.367332 4.047036 2.417524 4.689958 1.406970 2.300746 0.000000 3.588008 2.554307 1.411253 4.053330 2.367437 4.683363 2.417027 2.297188 1.406996 2.274476 0.000000 1.497674 4.145267 4.483103 4.764102 6.934022 3.000837 6.818028 2.479938 3.737814 3.180600 4.724823 0.000000 4.123441 1.510080 4.521695 6.965972 4.847948 6.786852 3.036984 3.735457 2.497884 4.740259 3.228745 5.542964 0.000000 2.427122 4.741040 5.877591 6.262177 8.211849 4.354043 7.783712 3.703666 4.733417 4.627719 5.914479 1.512279 6.028462 0.000000 4.393370 2.503602 4.697413 6.951497 5.100562 6.731413 3.665081 4.020920 3.030294 4.883706 3.605982 5.886214 1.514074 6.410510 0.000000 3.337533 4.992947 2.464053 1.391228 5.021066 1.263380 6.040244 2.626403 3.746259 1.462531 3.646450 3.423910 6.152227 4.911516 6.158833 0.000000 4.989794 3.342631 2.461568 5.026445 1.390574 6.032540 1.264375 3.743327 2.625823 3.645652 1.461009 6.149205 3.486771 7.287864 3.915294 4.908308 0.000000 2.840214 4.336729 6.336902 7.210010 8.387000 5.520059 7.565004 4.089387 4.733130 5.273674 6.054997 2.551845 5.484160 1.417814 6.037676 5.871953 7.296110 0.000000 4.043876 3.041915 5.176899 7.051838 6.117923 6.412196 4.957306 4.041942 3.516413 5.003710 4.351222 5.461028 2.548414 5.807172 1.419622 6.091774 4.997167 5.497307 0.000000 3.669895 6.130322 6.993645 6.946321 9.446022 4.800458 9.151858 4.917341 6.063419 5.654997 7.186585 2.530764 7.381143 1.416623 7.648922 5.630694 8.595664 2.446645 6.899916 0.000000 5.540263 3.643023 5.014050 7.284340 4.819175 7.425172 3.531994 4.935744 3.876295 5.500920 3.969795 7.034058 2.539130 7.697224 1.416528 6.719422 3.862243 7.414644 2.448340 8.917211 0.000000 4.213341 5.493368 7.741451 8.575381 9.736336 6.774873 8.768109 5.484282 6.053709 6.678397 7.405740 3.845245 6.473082 2.452945 7.012536 7.226464 8.598625 1.411998 6.370682 2.822152 8.420053 0.000000 4.979037 4.378155 5.883680 7.480107 6.783685 6.843312 5.888001 4.969347 4.620736 5.714522 5.252537 6.310498 3.843946 6.669353 2.454634 6.601033 5.843559 6.514672 1.410774 7.597742 2.825728 7.323228 0.000000 4.816434 6.999804 8.290416 8.357496 10.664423 6.206529 10.171277 6.130198 7.145423 6.986627 8.359230 3.834341 8.147105 2.456319 8.445980 7.035081 9.728136 2.827603 7.622058 1.413647 9.775653 2.445778 8.310890 0.000000 6.263540 4.821271 5.752962 7.712348 5.651396 7.811620 4.758188 5.729704 4.909216 6.166001 4.951943 7.720313 3.841107 8.373151 2.455943 7.196180 4.918434 8.202033 2.827554 9.473663 1.414372 9.165120 2.448443 10.326553 0.000000 5.037442 6.732886 8.619934 9.086369 10.797550 7.071335 10.003678 6.369708 7.144504 7.428310 8.457669 4.350433 7.753770 2.839052 8.167519 7.733788 9.732618 2.452232 7.390391 2.449180 9.555142 1.415193 8.188982 1.413666 10.188819 0.000000 6.024898 5.119782 6.152262 7.806386 6.583996 7.542271 5.809762 5.745769 5.223108 6.263687 5.518400 7.402570 4.351382 7.921552 2.837447 7.142263 5.815625 7.812298 2.449804 8.881444 2.449265 8.683001 1.416151 9.665350 1.413415 9.577095 0.000000 5.733353 7.314504 4.131541 1.481892 6.083238 2.725319 7.719980 5.027874 5.996204 3.724882 5.528578 5.571077 8.378671 6.994703 8.277457 2.425171 6.473965 8.110557 8.246826 7.424055 8.590268 9.409796 8.538534 8.827555 8.883370 9.732239 8.859122 0.000000 7.310240 5.737251 4.129477 6.089964 1.481708 7.713702 2.722845 5.992631 5.027404 5.527114 3.724786 8.362051 5.647783 9.598313 5.921504 6.474835 2.424936 9.676686 7.092618 10.865193 5.389479 10.990950 7.711828 12.052498 6.191296 12.112620 7.318345 7.342451 0.000000 2.132471 4.901008 4.570369 4.286113 7.167366 2.188795 7.346195 2.868389 4.283347 3.166773 5.084411 1.102150 6.237616 2.189942 6.374107 2.953944 6.541198 3.457346 5.851691 2.684224 7.413375 4.629306 6.497954 4.088755 7.942320 4.885576 7.532140 4.867645 8.636224 0.000000 2.108117 4.283700 4.322641 4.580911 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3.435081 6.584260 2.183941 6.015094 3.922544 7.487430 3.447975 7.245845 8.075059 8.820966 3.784413 3.071032 4.242311 5.320019 0.000000 3.415406 2.839462 5.335388 7.069303 6.608547 6.121234 5.433364 3.755269 3.464348 4.910672 4.573840 4.735702 2.751206 4.878825 2.178996 5.957289 5.425186 4.481691 1.096579 5.953721 3.439882 5.293143 2.180020 6.594297 3.924008 6.308541 3.445189 8.232090 7.685303 5.214271 5.462614 2.822550 3.819944 3.894747 0.000000 4.011336 6.689327 6.995606 6.537748 9.559368 4.296404 9.525544 5.117074 6.411394 5.601633 7.396492 2.730778 7.977037 2.179861 8.145708 5.294988 8.841668 3.441123 7.384782 1.097019 9.331169 3.919095 7.967103 2.178347 9.805601 3.441889 9.185619 6.814925 11.014070 2.444295 3.299757 8.089738 8.811152 4.340333 6.522546 0.000000 6.093504 3.898452 5.057634 7.481627 4.304866 7.899610 2.842849 5.326512 4.092329 5.782233 3.915306 7.571385 2.735141 8.312448 2.175027 7.058579 3.411085 8.000011 3.439712 9.595209 1.096629 9.042774 3.922245 10.485898 2.183870 10.239975 3.444896 8.839046 4.627065 7.998781 7.831558 3.521291 2.372798 7.093154 4.341584 10.014610 0.000000 4.866235 5.617326 8.274230 9.360533 10.059864 7.683792 8.857167 6.052064 6.391774 7.332303 7.767646 4.724782 6.422506 3.444179 7.054245 8.028256 8.843054 2.175227 6.485614 3.918069 8.470129 1.095941 7.498149 3.439262 9.270234 2.179676 8.843478 10.285467 11.229645 5.588569 5.100631 5.831823 7.294878 2.514550 5.417616 5.014980 9.053748 0.000000 5.170402 5.071471 6.519238 7.825459 7.686298 6.912922 6.894533 5.389685 5.295942 6.147265 6.033916 6.347503 4.721627 6.555911 3.446140 6.866115 6.770802 6.467465 2.174896 7.313776 3.921372 7.154978 1.095672 7.938828 3.441569 7.868209 2.181249 8.758133 8.689020 6.440885 7.239503 4.971793 5.599926 6.136536 2.509192 7.650055 5.017845 7.381121 0.000000 5.773266 8.060473 9.167989 9.000290 11.609820 6.773802 11.208459 7.065659 8.150197 7.823236 9.327560 4.706673 9.203833 3.446830 9.439310 7.717095 10.720798 3.923378 8.552321 2.177395 10.748328 3.440569 9.144203 1.095792 11.229828 2.180101 10.496754 9.319749 13.019632 4.778019 5.234813 9.029256 10.128219 5.018275 7.537050 2.504886 11.489161 4.347123 8.686861 0.000000 7.236842 5.739966 6.308119 8.215948 5.836481 8.543343 5.114695 6.594576 5.737563 6.878142 5.563404 8.683986 4.716350 9.406704 3.447059 7.856433 5.305797 9.269065 3.923329 10.505082 2.178698 10.252503 3.442500 11.389978 1.095781 11.276796 2.179498 9.347477 6.159919 8.861189 9.173016 5.401155 4.735840 8.540991 5.019756 10.795671 2.514447 10.355471 4.348472 12.284848 0.000000 6.099707 7.645801 9.693199 10.178764 11.826460 8.142574 10.937002 7.432931 8.148918 8.516033 9.484049 5.446207 8.579125 3.934913 8.994248 8.826084 10.728003 3.445112 8.184459 3.442869 10.391009 2.182530 8.948547 2.180608 11.005461 1.095861 10.353889 10.803106 13.118303 5.961907 5.920161 8.116286 9.511320 4.354685 7.090491 4.347505 11.088714 2.512884 8.574232 2.513404 12.099357 0.000000 6.868437 6.182773 6.947541 8.374793 7.373544 8.103970 6.776529 6.620806 6.211755 7.035197 6.442938 8.178720 5.447285 8.684555 3.933368 7.770747 6.729410 8.650348 3.442274 9.542205 3.442984 9.477366 2.181978 10.307719 2.180123 10.280035 1.095922 9.309161 8.064057 8.201522 8.926647 5.946018 5.943230 8.162484 4.350400 9.779733 4.351894 9.669062 2.512916 11.073539 2.512134 11.029869 0.000000 6.637839 7.952033 4.512332 2.052879 6.044844 3.790806 7.923553 5.794908 6.596137 4.419435 5.919908 6.560695 8.938297 8.012854 8.841360 3.302016 6.659857 9.081882 8.934557 8.488795 9.014090 10.405922 9.203182 9.894757 9.293406 10.775123 9.386252 1.098510 7.158735 5.918482 6.336541 9.867466 9.024898 8.979161 9.013677 7.893634 9.159354 11.252313 9.495578 10.397296 9.650446 11.851213 9.811610 0.000000 5.813433 7.636675 4.697370 2.133495 6.785209 2.703667 8.304650 5.279112 6.374995 4.089915 6.055544 5.371611 8.829690 6.724294 8.850930 2.724031 7.085005 7.912874 8.771168 7.023122 9.299340 9.156577 9.152942 8.401114 9.672677 9.376116 9.603454 1.103085 8.068018 4.640767 5.117756 9.627157 9.076200 7.980739 8.628715 6.344144 9.565089 10.076195 9.319904 8.826174 10.209602 10.426367 10.095340 1.816970 0.000000 5.839242 7.568385 4.582159 2.132678 6.602565 2.714036 8.152696 5.258820 6.289350 4.056784 5.925012 5.709820 8.562758 7.058647 8.281020 2.716721 6.926632 8.222833 8.096888 7.383779 8.571434 9.477991 8.222385 8.764028 8.702481 9.723182 8.532968 1.103098 7.881101 4.876478 5.769747 9.430322 8.859919 8.254945 8.100293 6.714447 8.930221 10.382519 8.335501 9.197030 9.160581 10.775706 8.875424 1.816914 1.797934 0.000000 7.944930 6.642371 4.506972 6.045537 2.052440 7.913209 3.788246 6.589541 5.794395 5.913747 4.419181 8.899228 6.651021 10.216780 6.843132 6.655656 3.301218 10.414039 7.938215 11.425344 6.271964 11.762716 8.466150 12.668652 6.938276 12.825489 8.020019 7.152926 1.098487 9.069249 8.580858 7.644239 5.901665 9.614898 8.535927 11.481772 5.561617 12.067978 9.403610 13.597684 6.827873 13.856411 8.683770 6.809900 7.912249 7.721008 0.000000 7.631799 5.856024 4.662655 6.732591 2.132923 8.231577 2.723236 6.362518 5.289679 6.022644 4.088382 8.809513 5.491350 9.983926 5.585073 7.030017 2.732056 9.990883 6.802194 11.267626 4.827895 11.268567 7.308886 12.417439 5.527444 12.420994 6.754125 7.989745 1.103201 9.090376 8.644089 6.449382 4.661138 9.104552 7.517549 11.456400 3.978851 11.454628 8.327128 13.397734 5.359247 13.403696 7.450943 7.843947 8.782470 8.411302 1.816338 0.000000 7.569275 5.802629 4.618884 6.678381 2.133444 8.221425 2.690116 6.299856 5.247446 5.962855 4.058778 8.582110 5.722212 9.752254 6.248241 6.992337 2.709606 9.724157 7.496534 11.060207 5.835873 10.998540 8.262325 12.196786 6.800162 12.171976 7.960118 7.969258 1.103068 8.968836 8.201835 6.580128 4.815304 8.819063 8.011113 11.278637 4.995357 11.166435 9.260848 13.191766 6.828988 13.150573 8.779820 7.810395 8.592174 8.594995 1.817410 1.797997 0.000000 C22H20O7 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 0 0 0 376.2311999999997 AuxInfo=1/0/N:28,29,26,27,22,24,23,25,18,20,19,21,12,13,14,15,8,9,10,11,16,17,6,7,4,5,1,2,3/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)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:49OOOOOO1O1C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s3s9;s1;s2;s12;s13;s4s6s10;s5s7s11;s14;s15;s14;s15;s18;s19;s20;s21;s22s24;s23s25;s4;s5;s12;s12;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1818426 0.1098975 0.0842316 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= 23005 NPrTT= 119010 LenC2= 18588 LenP2D= 55747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 8.26D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 312 312 312 312 312 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1374.71076086064 -1374.51485753639 0.195903324252 -1374.92155202262 -0.406694486232 -1374.91482873804 0.006723284587 -1375.06121335355 -0.146384615516 -1375.12834619246 -0.067132838913 -1375.13064900863 -0.002302816161 -1375.13195739718 -0.001308388555 -1375.13202610541 -0.000068708229 -1375.13192791689 0.000098188523 -1375.13193521602 -0.000007299133 -1375.13193177243 0.000003443588 -1375.13193667911 -0.000004906683 -1375.13193695471 -0.000000275597 -1375.13193696835 -0.000000013640 -1375.13193696860 -0.000000000253 -1375.13193696866 -0.000000000055 -1375.13193696874 -0.000000000080 -1375.13193697 18 1.368695105753e+03 -8.563174896848e+03 3.144524324065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 402653184 MDV= 402429203 LenX= 402429203 LenY= 402319862 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652360 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= 670000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 7.34D+02 1.22D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 3.89D+02 2.98D+00. 147 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 1.82D+00 9.37D-02. 147 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.21D-03 2.69D-03. 117 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 2.14D-07 3.11D-05. 15 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 1.80D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 5.62D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 723 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.394 -16.929 262.814 25.856 30.057 204.808 636.901 -42.733 482.077 75.477 102.518 395.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10592.400S 2018-04-13T21:13:41.000+02:00 -18.84179 -18.81209 -18.81147 -18.80562 -18.80261 -18.76619 -18.76536 -10.04203 -10.04161 -9.98970 -9.98910 -9.98376 -9.98354 -9.95570 -9.95394 -9.95311 -9.95300 -9.91737 -9.91632 -9.90949 -9.90883 -9.90817 -9.90803 -9.90673 -9.90642 -9.90626 -9.90589 -9.90519 -9.90172 -1.03972 -1.01460 -1.00937 -0.98743 -0.97197 -0.93471 -0.93431 -0.78092 -0.77865 -0.75078 -0.73659 -0.70383 -0.69818 -0.68240 -0.67602 -0.67316 -0.65473 -0.63368 -0.62978 -0.59951 -0.55784 -0.54945 -0.54576 -0.53936 -0.52959 -0.51568 -0.50689 -0.49215 -0.47892 -0.46583 -0.46287 -0.45480 -0.44288 -0.44217 -0.42859 -0.42592 -0.42034 -0.41637 -0.41261 -0.40688 -0.40471 -0.40026 -0.38882 -0.38484 -0.38266 -0.37919 -0.37527 -0.37349 -0.37062 -0.36970 -0.36459 -0.35462 -0.35020 -0.33505 -0.32694 -0.32202 -0.31479 -0.30964 -0.30836 -0.30446 -0.30249 -0.29966 -0.29625 -0.28023 -0.26484 -0.26061 -0.25994 -0.24154 -0.23593 -0.22854 -0.22707 -0.22527 -0.22263 -0.21601 -0.20870 -0.10736 -0.05300 -0.04899 -0.04220 -0.03933 -0.03693 0.01391 0.02673 0.04022 0.04094 0.05114 0.05824 0.07874 0.08383 0.09219 0.09801 0.09846 0.10176 0.10339 0.10468 0.11987 0.12885 0.13115 0.13446 0.13959 0.14317 0.15196 0.15372 0.15770 0.15948 0.16185 0.16557 0.16651 0.17038 0.17105 0.17281 0.17794 0.18458 0.18550 0.19358 0.20034 0.20606 0.21508 0.21909 0.22396 0.22648 0.22803 0.23328 0.23612 0.23899 0.24457 0.25095 0.25701 0.26200 0.26396 0.26512 0.27177 0.27645 0.28120 0.28203 0.28534 0.28984 0.29843 0.29962 0.30376 0.30923 0.31734 0.31936 0.32419 0.32864 0.33659 0.34195 0.34432 0.34799 0.35528 0.35866 0.36144 0.36257 0.36485 0.36822 0.37457 0.37888 0.38047 0.38489 0.39112 0.39460 0.39642 0.39985 0.40745 0.40905 0.41139 0.41888 0.42110 0.42339 0.43176 0.43769 0.44077 0.45182 0.45789 0.46456 0.47363 0.48001 0.48545 0.49222 0.49645 0.49937 0.50371 0.50733 0.52013 0.52592 0.53047 0.54473 0.55335 0.60249 0.60691 0.61012 0.61403 0.62411 0.62920 0.63264 0.65206 0.65334 0.65743 0.66615 0.67403 0.67581 0.69723 0.70400 0.71842 0.72180 0.73841 0.74044 0.74598 0.75334 0.76994 0.77775 0.80127 0.81113 0.82080 0.82892 0.84468 0.85044 0.86001 0.87344 0.88704 0.90346 0.91004 0.91064 0.91909 0.92456 0.93011 0.94053 0.94947 0.96422 0.97668 0.98061 0.98543 1.00323 1.01177 1.02801 1.03612 1.03738 1.04302 1.05247 1.05579 1.06001 1.08101 1.09065 1.09339 1.10104 1.10288 1.11893 1.13828 1.15848 1.16919 1.17694 1.20086 1.22229 1.23939 1.24986 1.25831 1.26640 1.30750 1.31026 1.32937 1.35022 1.37033 1.40576 1.48504 1.50065 1.64482 1.67955 1.68865 1.75579 1.78113 1.79852 1.82842 22.25397 22.30938 22.32322 22.43865 22.49815 22.50627 22.51238 22.52722 22.53997 22.55197 22.55702 22.59785 22.60548 22.61172 22.64524 22.65385 22.66744 22.67568 22.68272 22.74013 22.77627 22.78090 41.48702 41.50157 41.50988 41.54896 41.56193 41.56221 41.57262 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 47 48 49 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.245670 -0.237401 -0.197305 -0.248033 -0.246954 -0.272690 -0.280595 0.138818 0.109873 0.095548 0.130041 -0.430238 -0.471133 0.445822 0.400081 0.191184 0.184957 -0.367726 -0.333558 -0.437906 -0.407342 -0.220247 -0.228917 -0.220070 -0.219487 -0.239528 -0.234346 -0.498516 -0.498243 0.288531 0.220408 0.230842 0.277932 0.265265 0.256459 0.237159 0.249948 0.226255 0.230507 0.226711 0.227289 0.228222 0.229241 0.239688 0.240414 0.242644 0.240458 0.238826 0.242782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.245670 -0.237401 -0.197305 -0.248033 -0.246954 -0.272690 -0.280595 0.138818 0.109873 0.095548 0.130041 0.078701 0.037642 0.445822 0.400081 0.191184 0.184957 -0.102460 -0.077100 -0.200747 -0.157394 0.006007 0.001590 0.006642 0.007802 -0.011306 -0.005106 0.224230 0.223824 0.00000 -4.18026664e-01 4.04523990e-01 2.68813096e-01 3.43394259e+02 -1.69289604e+01 2.62814404e+02 2.58555703e+01 3.00566126e+01 2.04807678e+02 -8.7930 -5.1633 -2.3303 -0.0007 -0.0006 -0.0004 9.1936 12.4222 19.3364 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7596 12.0857 19.1702 20.8070 25.6213 33.6205 38.9393 65.3379 68.0704 72.4112 88.5288 98.2028 100.4040 106.3285 130.3613 137.5879 142.4068 163.9130 169.3897 189.4484 222.1994 234.1864 249.2378 283.7723 298.8113 307.8063 330.7188 344.9089 359.1668 385.2445 399.0068 402.1126 402.9807 419.6798 471.4422 476.4219 485.2282 564.9915 582.5048 595.2881 615.2245 615.6544 634.2848 672.2493 695.2646 701.6842 704.2514 710.2544 723.9912 733.7256 739.9046 745.9684 753.1774 785.2806 809.5047 822.7108 857.9834 859.4082 872.7663 890.3309 911.0848 917.0350 926.3880 967.3382 981.1601 983.5364 989.4678 989.8289 990.5356 996.0541 1002.3752 1004.3469 1026.6183 1027.1336 1041.7067 1086.2084 1089.8999 1105.2511 1111.2196 1113.6553 1126.3728 1140.9435 1148.9037 1152.6967 1172.4735 1173.6114 1188.2964 1189.3001 1197.9518 1214.9270 1224.3772 1227.6196 1253.3643 1294.7403 1315.6565 1324.7467 1343.8677 1362.4134 1384.3523 1388.6399 1412.1068 1423.7244 1434.8521 1440.3208 1446.5817 1452.0743 1452.8526 1461.3179 1461.6716 1473.2074 1476.4767 1485.5510 1487.1095 1540.3408 1556.5559 1585.0362 1594.2361 1595.3528 1602.9684 1614.5012 1617.7540 2966.6854 3003.5449 3004.2340 3036.3949 3077.4415 3104.3702 3105.0193 3106.8679 3119.6333 3123.2965 3127.4931 3128.6409 3138.7370 3140.6319 3149.6982 3152.4409 3152.6725 3153.4833 3164.7658 3165.2481 5.0674 5.0189 4.2886 5.3606 4.3122 4.7737 4.3236 3.9359 4.0256 2.9839 1.6030 1.4955 2.8769 3.3295 4.7660 4.1078 4.3010 5.3400 5.9879 5.9766 5.8212 3.5246 7.7673 4.4092 4.3050 7.5516 4.2032 3.1808 8.6198 5.7579 5.6674 2.8337 2.8519 6.5002 3.4624 3.7708 8.3356 9.1873 6.2666 6.0240 6.3066 6.3943 7.3268 10.1764 7.3126 2.8413 2.0594 3.8064 10.1629 6.1250 8.8274 1.6536 1.8784 6.1455 3.8429 4.0810 1.2518 1.2807 7.2252 8.3616 2.1792 2.5274 1.3963 8.4082 1.4017 1.3912 3.0264 5.3694 2.1311 1.5492 1.4851 1.6061 2.2140 2.1939 7.1087 1.5670 1.5522 7.1144 1.2671 1.2615 4.6423 4.6289 1.6207 1.9337 1.0543 1.0559 1.1139 1.1170 1.1187 2.2580 2.3810 1.3676 6.0822 4.0026 1.4077 1.3661 1.4520 1.6699 7.6625 4.6409 1.5961 1.2374 2.0259 2.0971 2.4115 1.0505 1.0500 1.0551 1.0553 1.2967 1.1860 2.0646 2.0587 8.6641 9.4667 8.4287 6.3058 6.2646 9.0038 5.9559 6.0057 1.0656 1.0298 1.0298 1.0579 1.0971 1.1045 1.1045 1.1086 1.0858 1.0848 1.0877 1.0879 1.0924 1.0925 1.0967 1.1044 1.1044 1.0960 1.1016 1.1012 0.0002 0.0004 0.0009 0.0014 0.0017 0.0032 0.0039 0.0099 0.0110 0.0092 0.0074 0.0085 0.0171 0.0222 0.0477 0.0458 0.0514 0.0845 0.1012 0.1264 0.1693 0.1139 0.2843 0.2092 0.2265 0.4215 0.2709 0.2229 0.6551 0.5035 0.5316 0.2700 0.2729 0.6746 0.4534 0.5043 1.1563 1.7279 1.2528 1.2577 1.4064 1.4280 1.7367 2.7096 2.0827 0.8242 0.6018 1.1313 3.1386 1.9428 2.8473 0.5422 0.6278 2.2328 1.4837 1.6275 0.5429 0.5573 3.2426 3.9052 1.0658 1.2523 0.7060 4.6357 0.7951 0.7929 1.7457 3.0995 1.2319 0.9056 0.8791 0.9546 1.3748 1.3637 4.5449 1.0893 1.0863 5.1204 0.9218 0.9218 3.4702 3.5503 1.2604 1.5138 0.8539 0.8569 0.9267 0.9309 0.9459 1.9637 2.1030 1.2143 5.6295 3.9532 1.4356 1.4125 1.5450 1.8262 8.6519 5.2727 1.8752 1.4777 2.4575 2.5632 2.9733 1.3050 1.3058 1.3275 1.3284 1.6581 1.5234 2.6845 2.6824 12.1117 13.5138 12.4764 9.4427 9.3942 13.6310 9.1470 9.2605 5.5259 5.4736 5.4760 5.7466 6.1220 6.2711 6.2739 6.3048 6.2263 6.2349 6.2682 6.2740 6.3407 6.3490 6.4101 6.4667 6.4678 6.4215 6.5009 6.5002 0.0405 0.3650 0.3103 0.4345 0.1325 0.7684 0.5540 0.9319 2.3963 1.6879 0.4920 0.1646 0.5974 0.1529 1.2637 1.4179 0.6708 10.8009 5.9801 5.6440 2.2833 1.4203 2.0809 24.0184 9.0546 3.2064 7.9805 9.1119 1.1302 6.3786 13.4689 1.1378 1.9381 5.6326 8.0144 6.8368 7.1378 10.3245 21.1678 6.0322 1.6735 0.1270 8.9677 2.2110 2.7465 18.7258 75.9199 12.2822 10.8244 2.3481 0.6473 86.8206 48.0376 8.9618 2.4022 4.2152 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