Gaussian 09 GINC-KIMIK2063 CBGUSER 000188860 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 348.26569999999975 0 1 AuxInfo=1/0/N:27,28,25,24,21,19,17,16,15,14,22,18,11,20,26,13,12,8,6,23,10,9,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s4;s5;s6s8;s9;s10;s6;s8;s12s14;s13s15;s9;s10;s12;s13;s18;s2s20s22;s19;s21s24;s1s3;s26;s2;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27529.inp" -scrdir="/scratch/" chk=000188860.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 000188860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 24 24 25 26 27 27 27 28 28 28 7 26 23 28 26 6 7 9 7 8 10 11 14 11 15 12 18 13 19 29 16 20 17 21 16 30 17 31 32 33 22 34 24 35 23 36 25 37 23 38 25 39 40 27 41 42 43 44 45 46 1.4095 1.4081 1.3775 1.4475 1.1976 1.4283 1.4107 1.4606 1.4121 1.4267 1.4625 1.3991 1.4542 1.4019 1.452 1.4226 1.4149 1.4178 1.4179 1.0906 1.4542 1.4068 1.4505 1.4172 1.3509 1.0906 1.3525 1.0899 1.0903 1.0901 1.3863 1.0948 1.3843 1.0926 1.3962 1.0878 1.3832 1.0892 1.41 1.0843 1.4101 1.0886 1.0883 1.4875 1.1013 1.1025 1.1029 1.0935 1.0936 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 23 6 6 7 7 7 8 4 4 11 1 1 4 5 5 11 4 4 12 5 5 13 6 6 8 9 9 16 10 10 17 6 6 16 8 8 17 12 12 14 13 13 15 9 9 22 10 10 24 12 12 23 13 13 25 18 18 23 2 2 20 19 19 25 21 21 24 1 1 3 26 26 26 41 41 42 2 2 2 44 44 45 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 28 7 9 9 8 10 10 11 14 14 4 5 5 11 15 15 12 18 18 13 19 19 8 29 29 16 20 20 17 21 21 16 30 30 17 31 31 14 32 32 15 33 33 22 34 34 24 35 35 23 36 36 25 37 37 23 38 38 20 22 22 25 39 39 24 40 40 3 27 27 41 42 43 42 43 43 44 45 46 45 46 46 117.8794 117.9795 116.3166 118.7388 124.943 116.4662 124.9199 118.6129 120.4661 119.7189 119.7487 117.6957 117.8873 124.4159 120.2888 119.8582 119.7943 119.2402 122.8231 117.8896 119.192 122.8642 117.9 121.4201 119.3592 119.217 119.8649 120.6373 119.4598 120.0599 120.1531 119.7509 121.1414 117.4327 121.4157 120.9849 117.5505 121.4543 120.7785 117.6004 121.6073 120.7718 117.7741 121.4406 122.0161 119.3654 118.6027 121.2005 119.4184 119.3597 119.1763 121.1003 119.7217 120.5161 119.1708 120.3117 118.6497 120.218 121.1282 113.2029 125.3398 121.4509 120.3972 120.2505 119.3505 119.6567 120.6578 119.6802 122.3204 107.075 130.6046 113.019 110.519 110.441 107.8158 107.6813 107.135 110.3904 110.3658 101.7012 112.0679 110.9309 110.9275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 26 26 7 7 28 28 23 23 23 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 7 7 10 10 7 7 8 8 4 4 14 14 4 4 11 11 5 5 15 15 5 5 11 11 4 4 18 18 4 4 12 12 5 5 19 19 5 5 13 13 9 9 20 20 9 9 16 16 10 10 21 21 10 10 17 17 6 6 30 30 8 8 31 31 9 9 34 34 10 10 35 35 12 12 36 36 13 13 37 37 18 18 38 38 19 19 39 39 1 1 1 3 3 3 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 7 7 26 26 23 23 28 28 28 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 16 16 16 16 17 17 17 17 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 25 27 27 27 27 27 27 4 5 3 27 20 22 44 45 46 11 14 11 14 1 5 1 5 12 18 12 18 1 4 1 4 11 15 11 15 13 19 13 19 8 29 8 29 16 30 16 30 6 29 6 29 17 31 17 31 16 20 16 20 22 34 22 34 17 21 17 21 24 35 24 35 14 32 14 32 23 36 23 36 15 33 15 33 25 37 25 37 12 32 12 32 13 33 13 33 23 38 23 38 25 39 25 39 2 22 2 22 24 40 24 40 2 20 2 20 21 40 21 40 41 42 43 41 42 43 -91.7124 88.6388 0.2809 -179.7693 179.4579 0.3742 61.8832 -62.556 179.6708 3.8079 -173.2239 -176.6189 6.3492 171.1694 -9.2069 -8.374 171.2497 -8.3798 169.0706 171.1534 -11.3962 -171.1177 9.2592 8.5034 -171.1196 -3.8914 173.3168 176.4625 -6.3294 -171.2069 11.2516 8.4068 -169.1347 0.9242 -178.3694 177.9552 -1.3384 -0.3705 178.4844 -177.4239 1.431 -0.8806 178.414 -178.0905 1.204 0.3393 -178.5064 177.5614 -1.2843 4.5867 -177.6671 -172.9894 4.7569 178.3402 -3.1224 -4.1769 174.3606 -4.6512 177.5419 173.0122 -4.7947 -178.3593 3.3338 4.0692 -174.2377 1.4574 -179.8745 -176.3155 2.3526 -2.0597 178.4113 175.6956 -3.8334 -1.4166 179.8993 176.3991 -2.2851 2.2726 -178.1538 -175.541 4.0326 -3.6139 177.772 177.577 -1.037 3.6265 -177.7381 -177.5732 1.0622 0.853 -179.8702 -177.6952 1.5817 -0.7529 179.7424 177.555 -1.9497 179.4571 -1.419 -1.0073 178.1165 1.1429 -179.6951 -178.4258 0.7362 -178.9524 2.0348 1.7776 -177.2352 -1.9173 178.9124 177.5918 -1.5785 -0.1285 -121.0563 120.5705 179.8157 58.8878 -59.4854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 108522 LenC2= 17564 LenP2D= 54781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.80D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00839 0.01063 0.01422 0.01509 0.01545 0.01552 0.01564 0.01593 0.01654 0.01687 0.01706 0.01737 0.01738 0.01765 0.01792 0.01853 0.01939 0.01959 0.01990 0.01993 0.02000 0.02012 0.02015 0.02021 0.02022 0.02034 0.02064 0.02068 0.02072 0.02086 0.02114 0.02125 0.02145 0.02197 0.02205 0.02262 0.02275 0.02469 0.02656 0.07300 0.07708 0.09920 0.10608 0.14412 0.15657 0.15992 0.15995 0.15996 0.15996 0.15997 0.15998 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16030 0.16050 0.16139 0.16479 0.18924 0.21969 0.22366 0.22413 0.22584 0.22637 0.23185 0.23661 0.24328 0.24424 0.24552 0.24692 0.24834 0.24877 0.24907 0.24940 0.24999 0.25391 0.27937 0.28719 0.31567 0.32071 0.33369 0.33415 0.33551 0.33879 0.34159 0.34326 0.34355 0.34408 0.34564 0.34745 0.34748 0.34776 0.34807 0.34826 0.34897 0.34973 0.35010 0.35059 0.35147 0.35486 0.35695 0.37229 0.37591 0.38016 0.38388 0.39004 0.39322 0.39522 0.40278 0.40636 0.40875 0.42176 0.42474 0.42818 0.43538 0.43916 0.44417 0.44821 0.45282 0.45660 0.46835 0.47498 0.48236 0.50691 0.52121 0.52875 0.57911 0.61709 0.99559 RFO step: Lambda=-1.02637230D-06. 1 2 3 0.00200798 0.00000424 0.00000000 0.00000223 0.00000096 0.00000096 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 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.71878 2.70545 2.65011 2.76840 2.34407 2.74515 2.69595 2.78737 2.69794 2.74379 2.79006 2.66350 2.73607 2.66650 2.73358 2.73884 2.70022 2.73480 2.70720 2.07247 2.73877 2.68307 2.73459 2.69792 2.59764 2.07117 2.59990 2.07106 2.07080 2.07130 2.65303 2.05951 2.65255 2.05918 2.65329 2.06892 2.64535 2.07233 2.68888 2.06754 2.68473 2.07078 2.06979 2.85703 2.07781 2.08582 2.08603 2.09251 2.09255 2.07828 2.03894 2.05389 2.02721 2.06451 2.19140 2.02891 2.18996 2.06429 2.09474 2.09900 2.08833 2.05033 2.05374 2.17842 2.09248 2.10083 2.08886 2.07497 2.17453 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1.90511 1.90318 1.91568 1.91285 1.87424 1.94402 1.94424 1.83348 1.91357 1.91361 1.91332 -1.56953 1.53371 0.00606 -3.13827 3.12591 0.00397 1.06133 -1.08122 3.13177 0.04841 -3.04235 -3.10482 0.08760 2.95938 -0.14082 -0.16961 3.01337 -0.10838 2.97747 3.02036 -0.17697 -2.95787 0.14227 0.17440 -3.00863 -0.05111 3.04163 3.09910 -0.09135 -3.01921 0.17892 0.11289 -2.97216 0.03313 -3.09750 3.12420 -0.00643 -0.00636 3.11576 -3.09732 0.02480 -0.03170 3.09893 -3.12477 0.00587 0.00668 -3.11597 3.09952 -0.02313 0.05158 -3.13037 -3.03876 0.06247 -3.13470 -0.02697 -0.04762 3.06011 -0.05380 3.12782 3.03540 -0.06617 3.13630 0.02927 0.05032 -3.05670 0.03091 -3.14046 -3.07097 0.04085 -0.02945 3.13201 3.07228 -0.04944 -0.03210 3.13979 3.06987 -0.04144 0.03249 -3.12709 -3.06958 0.05403 -0.05427 3.11786 3.10735 -0.00371 0.05648 -3.11615 -3.10460 0.00595 -0.00132 3.13009 -3.10936 0.02205 0.00057 -3.13219 3.10771 -0.02505 3.13845 -0.02168 -0.02277 3.10028 0.02005 3.13912 -3.10323 0.01584 -3.12466 0.03718 0.02730 -3.09403 -0.03684 3.12724 3.09588 -0.02323 -0.01278 -2.13548 2.10504 3.12595 1.00325 -1.03941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000039 0.009202 0.002009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.394698e-06 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 1 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 24 24 25 26 27 27 27 28 28 28 7 26 23 28 26 6 7 9 7 8 10 11 14 11 15 12 18 13 19 29 16 20 17 21 16 30 17 31 32 33 22 34 24 35 23 36 25 37 23 38 25 39 40 27 41 42 43 44 45 46 1.4387 1.4317 1.4024 1.465 1.2404 1.4527 1.4266 1.475 1.4277 1.452 1.4764 1.4095 1.4479 1.4111 1.4465 1.4493 1.4289 1.4472 1.4326 1.0967 1.4493 1.4198 1.4471 1.4277 1.3746 1.096 1.3758 1.096 1.0958 1.0961 1.4039 1.0898 1.4037 1.0897 1.4041 1.0948 1.3999 1.0966 1.4229 1.0941 1.4207 1.0958 1.0953 1.5119 1.0995 1.1038 1.1039 1.1073 1.1073 1.0998 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 23 6 6 7 7 7 8 4 4 11 1 1 4 5 5 11 4 4 12 5 5 13 6 6 8 9 9 16 10 10 17 6 6 16 8 8 17 12 12 14 13 13 15 9 9 22 10 10 24 12 12 23 13 13 25 18 18 23 2 2 20 19 19 25 21 21 24 1 1 3 26 26 26 41 41 42 2 2 2 44 44 45 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 28 7 9 9 8 10 10 11 14 14 4 5 5 11 15 15 12 18 18 13 19 19 8 29 29 16 20 20 17 21 21 16 30 30 17 31 31 14 32 32 15 33 33 22 34 34 24 35 35 23 36 36 25 37 37 23 38 38 20 22 22 25 39 39 24 40 40 3 27 27 41 42 43 42 43 43 44 45 46 45 46 46 116.8226 117.6791 116.1505 118.2876 125.5582 116.248 125.4753 118.2748 120.02 120.2641 119.6528 117.4755 117.6709 124.8143 119.8904 120.3688 119.6826 118.8872 124.5912 116.4518 118.7067 124.306 116.9126 122.3689 118.8304 118.7979 120.2845 120.6359 119.0409 120.4889 120.2343 119.2376 121.2295 117.9686 120.7923 121.0797 118.0264 120.8848 120.7417 118.3625 120.874 120.7386 118.3929 120.8449 122.5442 119.2012 118.2279 121.7821 119.2722 118.9167 121.0234 120.1063 118.8609 121.2645 118.432 120.2954 119.9245 119.0705 121.0023 115.9921 124.6865 119.3124 120.7073 119.4214 119.8693 118.9791 120.5857 120.4224 123.1816 109.9084 126.9094 111.7789 109.1285 109.0457 109.771 109.6199 107.3911 111.381 111.3886 105.0581 109.6324 109.6476 109.6318 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 26 26 7 7 28 28 23 23 23 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 7 7 10 10 7 7 8 8 4 4 14 14 4 4 11 11 5 5 15 15 5 5 11 11 4 4 18 18 4 4 12 12 5 5 19 19 5 5 13 13 9 9 20 20 9 9 16 16 10 10 21 21 10 10 17 17 6 6 30 30 8 8 31 31 9 9 34 34 10 10 35 35 12 12 36 36 13 13 37 37 18 18 38 38 19 19 39 39 1 1 1 3 3 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 7 7 26 26 23 23 28 28 28 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 16 16 16 16 17 17 17 17 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 25 27 27 27 27 27 4 5 3 27 20 22 44 45 46 11 14 11 14 1 5 1 5 12 18 12 18 1 4 1 4 11 15 11 15 13 19 13 19 8 29 8 29 16 30 16 30 6 29 6 29 17 31 17 31 16 20 16 20 22 34 22 34 17 21 17 21 24 35 24 35 14 32 14 32 23 36 23 36 15 33 15 33 25 37 25 37 12 32 12 32 13 33 13 33 23 38 23 38 25 39 25 39 2 22 2 22 24 40 24 40 2 20 2 20 21 40 21 40 41 42 43 41 42 -89.9673 87.8641 0.177 -179.5523 179.1181 0.2213 60.7917 -61.9497 179.4284 2.7667 -174.3341 -177.9001 4.9991 169.5555 -8.1052 -9.7228 172.6166 -6.1869 170.6609 173.0773 -10.0749 -169.4352 8.2213 10.0549 -172.2886 -2.9893 174.2285 177.4821 -5.3 -172.9364 10.3078 6.5444 -170.2114 1.9129 -177.4758 179.0315 -0.3572 -0.3725 178.514 -177.484 1.4025 -1.7954 177.5935 -179.0325 0.3564 0.4044 -178.5053 177.628 -1.2817 2.9568 -179.3275 -174.1451 3.5707 -179.6558 -1.5666 -2.7385 175.3508 -3.1277 179.1696 173.8672 -3.8355 179.7432 1.7224 2.9342 -175.0866 1.7401 -179.9452 -176.0119 2.3028 -1.6792 179.4446 176.0646 -2.8115 -1.8387 179.9134 175.8868 -2.3611 1.8788 -179.152 -175.8526 3.1167 -3.0747 178.6531 178.0701 -0.2021 3.2482 -178.547 -177.8732 0.3315 -0.0472 179.364 -178.1542 1.257 0.0028 -179.485 178.0304 -1.4575 179.8084 -1.2319 -1.3017 177.658 1.1544 179.8578 -177.7958 0.9076 -179.0353 2.102 1.5651 -177.2976 -2.1107 179.1837 177.3748 -1.3308 -0.8001 -122.4096 120.563 179.4832 57.8738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 0 348.26569999999975 AuxInfo=1/0/N:27,28,25,24,21,19,17,16,15,14,22,18,11,20,26,13,12,8,6,23,10,9,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s4;s5;s6s8;s9;s10;s6;s8;s12s14;s13s15;s9;s10;s12;s13;s18;s2s20s22;s19;s21s24;s1s3;s26;s2;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.375928 0.000000 2.284776 6.994819 0.000000 2.413517 5.643362 3.385941 0.000000 2.417129 7.973135 3.346863 2.497239 0.000000 3.693065 6.406935 4.307705 1.428275 2.851158 0.000000 1.409451 6.593914 2.717542 1.410748 1.412120 2.411794 0.000000 3.695427 8.490115 4.277389 2.854365 1.426716 2.442901 2.413582 0.000000 2.908355 4.185091 3.869653 1.460649 3.850033 2.485887 2.546405 4.312525 0.000000 2.914584 9.059388 3.801693 3.851312 1.462537 4.311074 2.549031 2.484564 5.082183 0.000000 4.168967 7.796043 4.665956 2.454334 2.453252 1.399080 2.764917 1.401913 3.774032 3.774786 0.000000 4.309283 3.620896 4.937625 2.487450 4.983823 2.848156 3.807624 5.134629 1.422625 6.323702 4.246927 0.000000 4.310593 10.387662 4.855102 4.980825 2.484355 5.129107 3.805412 2.843206 6.319008 1.417827 4.244878 7.465786 0.000000 4.893140 6.009038 5.326825 2.492755 4.304522 1.454163 3.750198 3.764962 2.855008 5.764611 2.468002 2.439306 6.539648 0.000000 4.895414 9.938922 5.277359 4.305670 2.491332 3.762836 3.750827 1.452047 5.763954 2.853581 2.469165 6.542883 2.437336 4.934879 0.000000 5.125559 4.784339 5.563904 2.862085 5.144134 2.443619 4.264309 4.884219 2.489780 6.587597 3.704559 1.454227 7.531947 1.350886 6.159745 0.000000 5.126673 10.761798 5.492320 5.144072 2.859674 4.882028 4.263583 2.441223 6.585569 2.484888 3.706289 7.534726 1.450548 6.160183 1.352453 7.318953 0.000000 2.729988 3.704206 3.967026 2.525094 4.436983 3.794709 3.044730 5.236631 1.414944 5.393363 4.967349 2.430866 6.757031 4.261784 6.667282 3.764774 7.289766 0.000000 2.737892 9.024217 3.898486 4.439908 2.529860 5.238044 3.049202 3.796784 5.394987 1.417926 4.970896 6.763678 2.429439 6.670667 4.263376 7.294848 3.762161 5.330553 0.000000 5.223510 2.315624 5.804154 3.783175 6.265296 4.254322 4.995638 6.519467 2.458225 7.537058 5.652868 1.406833 8.747380 3.706184 7.938588 2.471095 8.898820 2.803565 7.817869 0.000000 5.225266 11.496865 5.711081 6.267873 3.786933 6.522562 4.997626 4.259878 7.536496 2.457073 5.661396 8.752928 1.417172 7.944442 3.717018 8.903910 2.480452 7.812934 2.795240 9.988433 0.000000 4.002747 2.476328 4.996686 3.798169 5.822387 4.931728 4.425826 6.585736 2.450270 6.755034 6.202549 2.817959 8.130730 5.094535 8.026160 4.269413 8.674554 1.386318 6.594406 2.447772 9.154194 0.000000 5.082748 1.377457 5.807461 4.272917 6.598512 5.099077 5.225171 7.122823 2.812787 7.704770 6.474588 2.417347 9.021391 4.853096 8.573312 3.744684 9.385115 2.405043 7.730208 1.396177 10.150039 1.409969 0.000000 4.014809 10.263341 4.918407 5.822871 3.794212 6.580654 4.427770 4.921322 6.757988 2.441358 6.195817 8.137716 2.800646 8.023600 5.079946 8.676574 4.248361 6.600441 1.384252 9.162458 2.414919 7.805407 9.002666 0.000000 5.110419 11.444217 5.735591 6.620078 4.294267 7.140648 5.248324 5.114499 7.725569 2.832338 6.493043 9.046882 2.431530 8.593187 4.864842 9.407376 3.749659 7.749922 2.424854 10.173371 1.383196 9.016339 10.144657 1.410113 0.000000 1.408066 6.630381 1.197633 3.258852 3.236849 4.450318 2.413556 4.434202 3.593655 3.553789 4.909215 4.855552 4.807621 5.546374 5.519748 5.695798 5.655460 3.345820 3.301309 5.643552 5.587423 4.399567 5.434148 4.355483 5.400823 0.000000 2.329244 6.798560 2.442536 4.482325 4.468909 5.789609 3.658798 5.778796 4.511400 4.484162 6.313532 5.770544 5.734888 6.833165 6.814104 6.818055 6.787448 3.803463 3.768771 6.300490 6.252605 4.553883 5.765278 4.523430 5.740251 1.487523 0.000000 6.809065 1.447502 7.497458 6.542322 8.687994 7.488547 7.286499 9.383115 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2.446894 6.903532 4.303874 6.766238 3.784456 7.418108 0.000000 2.818824 9.264749 4.010139 4.530680 2.572237 5.332287 3.119619 3.853381 5.513501 1.432590 5.039051 6.900369 2.454284 6.762237 4.309232 7.414575 3.789788 5.509481 0.000000 5.317524 2.379895 5.896515 3.826372 6.344120 4.285562 5.065593 6.586892 2.492720 7.639902 5.694322 1.419817 8.858893 3.732957 7.995487 2.472675 8.989200 2.811008 7.977651 0.000000 5.320227 11.723191 5.833439 6.345775 3.828807 6.588897 5.066897 4.289691 7.640260 2.492664 5.700169 8.863458 1.427677 7.999429 3.741393 8.993067 2.480017 7.983356 2.816114 10.123017 0.000000 4.122595 2.502488 5.129126 3.857295 5.938897 4.990839 4.523774 6.695788 2.484162 6.905525 6.277888 2.832654 8.300138 5.134275 8.134329 4.279331 8.818493 1.403920 6.805551 2.439710 9.353590 0.000000 5.223955 1.402379 5.958036 4.356548 6.728580 5.171786 5.342882 7.241483 2.882562 7.864681 6.560126 2.458077 9.195033 4.908570 8.684780 3.768362 9.533218 2.447181 7.950081 1.404062 10.351552 1.422895 0.000000 4.125420 10.539740 5.078540 5.933044 3.853015 6.688030 4.519818 4.984853 6.900578 2.478071 6.272222 8.297721 2.829322 8.127702 5.130125 8.813912 4.273591 6.809599 1.403670 9.350154 2.430035 8.053843 9.256586 0.000000 5.229122 11.715311 5.899717 6.729213 4.359112 7.241444 5.344529 5.173928 7.864738 2.883687 6.563201 9.198464 2.464209 8.686173 4.913502 9.535433 3.771674 7.957060 2.454657 10.352062 1.399860 9.259764 10.391613 1.420696 0.000000 1.431661 6.806764 1.240426 3.279663 3.265068 4.479343 2.445078 4.468290 3.629069 3.603614 4.925638 4.921186 4.888780 5.576434 5.557691 5.745500 5.716575 3.423136 3.394785 5.737891 5.701417 4.527515 5.582874 4.497379 5.549531 0.000000 2.410294 7.027498 2.465145 4.564947 4.551740 5.876592 3.749247 5.865903 4.609382 4.582910 6.385025 5.893088 5.858758 6.917893 6.898817 6.919188 6.888539 3.947546 3.913986 6.450843 6.407186 4.753076 5.973554 4.716813 5.931459 1.511877 0.000000 6.948728 1.464976 7.678951 6.638985 8.829165 7.585948 7.411834 9.520789 5.181825 9.789113 8.953697 4.910823 11.191973 7.357428 10.966458 6.177092 11.702178 4.298515 9.600868 3.718923 12.218878 2.895442 2.453872 10.778908 12.046374 7.151432 7.061485 0.000000 5.308809 8.581512 5.578489 3.467334 3.466544 2.163364 3.883146 2.164431 4.675545 4.676943 1.096705 4.885597 4.884243 2.671260 2.672096 4.042133 4.044039 5.986742 5.987611 6.272932 6.280543 7.152995 7.281275 7.147655 7.285311 5.957201 7.436414 9.716071 0.000000 5.892828 6.998086 6.147132 3.492455 4.933702 2.187696 4.628512 4.081646 3.979592 6.371553 2.671714 3.456308 6.944466 1.096013 4.992497 2.152518 6.332049 5.398744 7.457808 4.621913 8.371331 6.201401 5.880902 8.778505 9.195360 6.495667 7.890159 8.310263 2.402588 0.000000 5.895087 10.561207 6.115586 4.935370 3.492047 4.081186 4.629475 2.187113 6.371708 3.981123 2.672894 6.947751 3.455643 4.993182 1.095958 6.332088 2.154520 7.461194 5.403875 8.366690 4.631049 8.785663 9.193862 6.197083 5.885915 6.479719 7.873617 11.549961 2.404199 4.804509 0.000000 6.264322 4.903552 6.557818 3.989209 6.267583 3.459609 5.406989 5.899690 3.493409 7.734277 4.621111 2.193212 8.637727 2.153212 7.090019 1.095819 8.330323 4.637599 8.509662 2.673841 10.037455 4.881423 4.074845 9.908372 10.614274 6.756549 7.890670 6.326700 4.743120 2.498016 7.115944 0.000000 6.265518 12.014089 6.500150 6.267687 3.987453 5.898655 5.406270 3.458056 7.733247 3.491951 4.622569 8.640557 2.191779 7.090957 2.154205 8.330926 1.096082 8.513454 4.643468 10.033797 2.680820 9.913284 10.612376 4.875683 4.077477 6.725069 7.856259 12.795286 4.745993 7.116966 2.500365 9.240901 0.000000 2.114520 4.642161 3.737600 2.810480 4.176153 4.233347 2.831500 5.219850 2.179227 4.915639 5.214330 3.441206 6.348122 4.973694 6.585002 4.677372 7.048155 1.089844 4.679508 3.899793 7.302327 2.146188 3.423843 5.909568 7.132066 2.834344 3.159892 4.931069 6.248348 6.053174 7.400316 5.606973 8.139243 0.000000 2.116889 8.392722 3.715308 4.167643 2.810629 5.211327 2.827057 4.232206 4.906444 2.183181 5.210141 6.341214 3.446696 6.576458 4.975988 7.040598 4.680421 4.677934 1.089670 7.294384 3.904704 5.903165 7.123028 2.153334 3.432957 2.819608 3.141712 8.636375 6.244765 7.392119 6.054803 8.131357 5.610808 3.757706 0.000000 6.366651 2.565034 6.809128 4.701730 7.230665 4.909073 6.017108 7.320150 3.484970 8.579696 6.288899 2.184941 9.741286 4.062350 8.684355 2.692145 9.761008 3.905633 8.997633 1.094825 11.044419 3.427587 2.157314 10.381257 11.341651 6.751074 7.491806 4.026131 6.717188 4.764755 8.945527 2.426051 10.775676 4.994032 8.350454 0.000000 6.362911 12.713631 6.733670 7.218241 4.689375 7.303763 6.006558 4.892201 8.567799 3.475495 6.273565 9.731495 2.175249 8.668976 4.045706 9.747137 2.673978 8.994943 3.912515 11.030884 1.096631 10.377461 11.331000 3.430727 2.170490 6.707714 7.446004 13.255004 6.701487 8.928818 4.747527 10.760768 2.405855 8.353023 5.000891 11.916355 0.000000 4.504341 2.792965 5.580660 4.728329 6.567122 5.960331 5.171511 7.471247 3.461441 7.366014 7.189296 3.926183 8.797955 6.199894 8.887134 5.372035 9.455343 2.158865 7.057544 3.438226 9.738481 1.094094 2.196675 8.201324 9.490570 4.828869 4.708882 2.592850 8.112844 7.274152 9.610427 5.958156 10.550381 2.451094 6.066608 4.339562 10.796779 0.000000 4.520579 10.717167 5.547179 6.573197 4.733562 7.474169 5.179440 5.962121 7.374441 3.462619 7.192297 8.808463 3.924724 8.891314 6.200234 9.462956 5.368052 7.076169 2.163852 9.749734 3.423691 8.215002 9.502155 1.095808 2.183993 4.814792 4.686887 10.808156 8.115159 9.613194 7.273804 10.557767 5.951612 6.086922 2.468979 10.812541 4.339094 8.216585 0.000000 6.221501 12.696910 6.827439 7.813173 5.454307 8.335942 6.420230 6.238477 8.921291 3.978896 7.635979 10.270598 3.458249 9.780116 5.877946 10.628496 4.650566 8.949653 3.446078 11.402242 2.172457 10.221934 11.392976 2.189502 1.095284 6.467674 6.694041 12.965051 8.326336 10.278022 6.797036 11.708407 4.766560 8.081655 4.333589 12.403466 2.510423 10.389868 2.521157 0.000000 2.429236 6.910270 3.339547 4.700388 4.702957 6.091040 3.867870 6.092687 4.656290 4.660009 6.637758 5.996930 5.998593 7.149752 7.151620 7.110873 7.110985 3.787111 3.787857 6.490526 6.489865 4.539777 5.884576 4.547860 5.888893 2.174461 1.099528 6.823542 7.724243 8.158054 8.159629 8.094907 8.094565 2.818803 2.827184 7.567822 7.568505 4.345469 4.369023 6.622873 0.000000 3.158934 6.533101 2.797808 4.959382 5.373961 6.271536 4.412554 6.595908 4.727067 5.574799 6.939283 5.847718 6.851937 7.139418 7.700595 6.956722 7.798260 3.955075 4.999022 6.204280 7.453437 4.484831 5.618067 5.815504 7.011906 2.144234 1.103768 6.485960 7.961257 8.136490 8.619601 7.841843 8.776491 3.360681 4.213530 7.195693 8.475856 4.361847 5.758554 7.762357 1.802306 0.000000 3.145941 8.104638 2.803589 5.379990 4.922563 6.599788 4.397613 6.240385 5.599743 4.665360 6.926945 6.891081 5.776342 7.718972 7.095586 7.833267 6.894260 5.029804 3.879480 7.506199 6.115654 5.855518 7.063450 4.398639 5.526084 2.143256 1.103881 8.107016 7.950076 8.635083 8.097750 8.818459 7.773916 4.222908 3.305433 8.534702 7.108013 5.784209 4.285714 6.172445 1.800727 1.779105 0.000000 6.633324 2.134261 7.157083 6.623796 8.682135 7.679784 7.256664 9.473894 5.217910 9.559076 9.010317 5.140452 10.976293 7.584102 10.909022 6.474047 11.565470 4.212717 9.289950 4.089621 11.945354 2.876707 2.776077 10.419199 11.707565 6.640546 6.401476 1.107306 9.828765 8.578869 11.550646 6.725250 12.658162 4.718252 8.309818 4.533367 12.994498 2.391960 10.399885 12.595699 6.231921 5.713326 7.397802 0.000000 6.829022 2.134374 7.876616 6.652949 8.721981 7.661658 7.334961 9.475499 5.245335 9.605418 8.989964 5.143027 11.018786 7.542755 10.908614 6.445770 11.589088 4.235814 9.332604 4.086530 11.994898 2.889842 2.784376 10.465659 11.760849 7.199443 7.045573 1.107331 9.792039 8.518266 11.532063 6.684145 12.681862 4.729165 8.337576 4.512420 13.043141 2.385917 10.441108 12.652559 6.641158 6.592564 8.096913 1.810040 0.000000 8.035647 2.047636 8.681571 7.632794 9.881661 8.499435 8.465769 10.522423 6.162441 10.870707 9.887297 5.732641 12.266380 8.146596 11.968873 6.894820 12.743424 5.364732 10.699447 4.427377 13.308491 3.967432 3.328377 11.877893 13.145429 8.203688 8.097505 1.099778 10.598374 9.043026 12.513229 6.896295 13.833836 6.027655 9.735986 4.494392 14.340172 3.686906 11.898907 14.064097 7.880354 7.466787 9.126079 1.804041 1.803886 0.000000 0.3587206 0.1100297 0.0896689 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= 303 303 303 303 303 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 20910 NPrTT= 108522 LenC2= 17417 LenP2D= 54234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.82D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 302 302 302 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1187.19037556973 -1187.20768422765 -0.017308657928 -1187.39702491510 -0.189340687445 -1187.04063142373 0.356393491367 -1187.57515274864 -0.534521324910 -1187.59525033551 -0.020097586873 -1187.59941422990 -0.004163894389 -1187.59962398008 -0.000209750178 -1187.59964228603 -0.000018305951 -1187.59965016813 -0.000007882100 -1187.59980398820 -0.000153820066 -1187.59982877835 -0.000024790150 -1187.59982724711 0.000001531242 -1187.59982896828 -0.000001721175 -1187.59982900204 -0.000000033762 -1187.59982900269 -0.000000000647 -1187.59982900287 -0.000000000183 -1187.59982900300 -0.000000000131 -1187.59982900 18 1.183071979248e+03 -7.647421200377e+03 2.836287479268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. -3.28087353e-01 -1.02594558e+00 -6.24317964e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 6 6 6 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 -0.000783284 -0.002526089 -0.014796016 -0.010592885 0.001765091 0.001062971 0.007297995 0.029604076 0.062092931 -0.001889162 -0.003063287 -0.000670145 0.001310240 -0.004241909 -0.000491661 -0.008483565 0.014652989 0.001128550 0.000482959 0.002699423 -0.005448755 0.011294864 0.012771292 0.000461437 0.011330679 -0.005395242 -0.000186575 -0.012786063 -0.002310852 0.000962520 0.001195365 0.002943791 0.001391217 -0.004329879 0.016176581 0.003665449 0.009789348 0.013089081 0.002788102 0.021963817 0.004744668 -0.001610982 -0.019716742 0.009724029 -0.000296609 -0.019383030 -0.010463698 0.000845359 0.016238393 -0.014489346 -0.000112117 0.010562614 -0.008990728 -0.002740778 -0.012190438 -0.005512664 -0.002164289 0.007597417 0.000251860 -0.000313315 0.003318289 0.007095031 0.001571191 -0.006292852 -0.001466237 -0.001230351 -0.005864263 0.007663092 0.002866735 0.005785941 -0.008567348 -0.002847223 0.006864102 -0.010310174 -0.000817683 -0.006341278 -0.026203340 -0.048679678 -0.002555049 -0.021694758 0.001939177 -0.011240176 0.007785445 0.002361742 0.000425382 0.003687353 0.000970316 0.000340773 0.003762466 0.000641347 0.000687452 0.004122743 0.000616301 -0.002598569 0.002935959 0.000268395 0.003685548 0.002091265 0.000117413 -0.004131398 0.002910134 0.000740216 0.003601609 0.000848772 0.000123940 -0.003434484 0.001882855 -0.000111127 0.003988025 0.002818910 0.000113406 -0.001002463 -0.005988257 -0.001959314 -0.001019412 -0.004534698 -0.001684308 0.004524534 -0.002372809 -0.000382127 0.000444875 0.003488545 0.000333466 -0.000515688 0.000599162 0.002603771 0.000807228 0.000526809 0.002389994 0.002104318 -0.008517963 0.003286029 0.001359765 -0.006087215 -0.006977842 -0.001850853 -0.007904809 -0.001821077 0.062092931 0.010016909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1187.61420485463 -1187.61423065292 -0.000025798295 -1187.61423290392 -0.000002251002 -1187.61442559662 -0.000192692701 -1187.61443745872 -0.000011862094 -1187.61442618128 0.000011277442 -1187.61443920770 -0.000013026426 -1187.61443975124 -0.000000543543 -1187.61443975256 -0.000000001310 -1187.61443975306 -0.000000000502 -1187.61443975315 -0.000000000093 -1187.61443975309 0.000000000061 -1187.61443975 12 1.181733826574e+03 -7.578986873651e+03 2.802876284819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.124639 0.128133 0.131294 0.135207 0.138995 0.147189 0.149445 0.156620 0.161090 0.164454 0.165203 0.177200 0.179780 0.182586 0.188661 0.189582 0.193096 0.203205 0.211365 0.217911 0.222316 0.223666 0.227421 0.228396 0.231604 0.237189 0.241201 0.245055 0.250815 0.256768 0.266363 0.272178 0.276852 0.282401 0.285840 0.289403 0.292420 0.293157 0.295085 0.301037 0.306021 0.312162 0.315496 0.319543 0.326037 0.330831 0.334661 0.336305 0.339538 0.348895 0.352350 0.357148 0.360293 0.362269 0.363600 0.370086 0.374500 0.378822 0.382282 0.383444 0.385809 0.388109 0.392074 0.393964 0.399567 0.403043 0.406882 0.411334 0.413583 0.419303 0.422640 0.426377 0.434213 0.435128 0.440479 0.453474 0.460821 0.470026 0.480448 0.487768 0.488953 0.491572 0.496756 0.507803 0.513982 0.524448 0.529059 0.537203 0.549528 0.556133 0.566884 0.574131 0.579117 0.587939 0.599309 0.602930 0.612284 0.620658 0.629769 0.631541 0.642045 0.642621 0.650344 0.663339 0.683908 0.685900 0.696945 0.709190 0.719335 0.734009 0.749114 0.758507 0.783093 0.785571 0.786830 0.789540 0.805415 0.817998 0.836581 0.846066 0.853751 0.873389 0.879766 0.890879 0.910029 0.917609 0.924365 0.938699 0.949158 0.969669 0.973504 0.984034 0.989777 0.995720 1.000848 1.004509 1.016638 1.031776 1.040179 1.045900 1.051017 1.057415 1.077810 1.091483 1.093412 1.094930 1.122352 1.133659 1.147578 1.160581 1.181367 1.192139 1.194639 1.209006 1.225368 1.235037 1.251084 1.256535 1.267072 1.282237 1.300099 1.304818 1.358588 1.380922 1.405658 1.424397 1.453742 1.478405 1.498781 1.676597 1.751601 1.798504 22.244712 22.372946 22.419941 22.466370 22.498101 22.508906 22.540061 22.573121 22.581444 22.595788 22.596822 22.618661 22.641337 22.664952 22.690996 22.706693 22.731086 22.734824 22.761921 22.776195 22.781521 22.788047 22.797081 22.800455 22.816389 41.525586 41.543358 41.559308 29.115198 29.116439 29.116523 15.958165 15.954723 15.956229 15.958306 15.953053 15.953047 15.954013 15.953649 15.953305 15.952960 15.952642 15.953397 15.954969 15.953915 15.952918 15.952888 15.955186 15.953874 15.953968 15.953315 15.951849 15.954432 15.955150 15.952561 15.953539 2.493087 2.540990 2.801094 1.512758 1.488255 1.524161 1.545380 1.614321 1.605914 1.600909 1.596614 1.651531 1.622291 1.638431 1.692061 1.691721 1.645633 1.561473 1.563685 1.483667 1.551802 1.493237 1.642748 1.449733 1.494803 1.319755 1.359992 1.399984 1.538968 1.469181 1.364550 1.401891 1.738837 1.333638 1.231233 1.262658 1.383065 1.345604 1.402413 1.444648 1.311644 1.349158 1.170410 1.358322 1.397696 1.338698 1.073109 1.596443 1.519716 1.527692 1.408571 1.325883 1.596290 1.551817 1.347815 1.567167 1.553467 2.015696 1.325799 1.247918 1.923802 1.467047 1.522109 2.209291 1.250749 1.376256 1.366573 1.464846 1.470815 1.446362 2.227326 1.432098 1.534155 1.467126 1.593976 1.616611 1.900399 1.711350 1.877943 1.547960 1.168585 1.234394 1.771336 1.170484 1.332161 1.297163 1.283205 1.273919 1.262226 1.733038 1.250174 1.217623 1.303588 1.348119 1.285924 1.348753 1.866345 1.405830 1.366210 1.736618 1.472642 1.671361 1.417826 1.555580 1.800093 1.548276 1.405833 1.870847 1.420710 1.164809 1.130374 1.302900 1.228110 1.389905 1.290032 1.477252 1.365012 1.252706 1.382532 1.391298 1.431329 1.438149 1.546148 1.588023 1.581260 1.765548 1.548451 1.889801 1.519850 1.562151 1.511513 1.562724 1.524919 1.688719 1.898842 1.827271 1.967851 2.136214 1.713183 1.600236 1.695676 1.653009 1.985299 1.927686 1.757014 1.723482 1.784701 1.850270 1.638311 1.795509 1.945656 1.861633 1.798241 1.732303 1.589429 2.038509 1.851446 2.078640 1.908543 1.838796 2.231141 1.897684 2.072973 2.472996 1.645914 1.985754 1.740106 2.776052 2.144185 1.918427 2.196005 2.482021 1.657440 2.554734 1.870232 2.285223 1.853547 1.827641 2.326284 2.390067 2.157681 2.372384 2.329208 2.254375 2.811931 2.341573 1.882805 2.491295 2.702000 2.242803 2.195060 3.002322 2.472973 2.635897 3.081651 3.106402 2.183281 2.195181 2.465402 2.406318 2.606549 2.462486 2.359098 2.472898 2.144337 2.297184 2.460227 2.717855 2.448530 2.560617 2.473201 2.625046 2.648027 2.877804 2.731809 2.801280 2.631731 2.813727 2.943448 2.862687 2.822447 2.795484 2.813953 2.946018 2.764686 2.785765 2.850595 2.632180 2.803457 2.806233 2.805680 2.866622 2.864385 2.883146 2.763214 2.975708 2.790373 2.781241 2.951068 2.808253 2.739090 2.933178 2.868336 2.944629 2.907092 2.896843 3.060059 3.061098 3.173234 3.087760 2.859559 2.885226 2.958266 2.851399 2.959515 2.989424 2.949727 5.147173 5.341808 5.369813 57.412060 57.405731 57.407455 57.407313 57.407289 57.390859 57.402601 57.401707 57.401154 57.398977 57.394592 57.413330 57.410805 57.416928 57.402155 57.407914 57.405405 57.404767 57.401036 57.397486 57.395351 57.385019 57.399955 57.381156 57.377708 105.844487 105.843357 105.840921 1.181733826574D+03 PT6412.800S 2017-10-25T01:57:34.000+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 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 C C C H H H H H H H H H H H H H H H H H H -0.356477 -0.255010 -0.149229 0.116426 0.113464 0.504127 0.082367 0.509810 0.174502 0.178520 -0.840651 0.440091 0.407072 -0.496992 -0.499204 -0.481035 -0.484237 -0.334925 -0.352836 -0.618465 -0.458858 -0.424199 0.328361 -0.275912 -0.253823 0.280406 -0.786811 -0.538850 0.251697 0.246974 0.247473 0.243158 0.240701 0.280831 0.282752 0.269796 0.244241 0.248300 0.230955 0.231915 0.250679 0.254182 0.257134 0.223223 0.222650 0.245709 0.00000 -9.96739 -9.95479 -9.92871 -9.92846 -9.92391 -9.92093 -9.92070 -9.92069 -9.92063 -9.91826 -9.91632 -9.91056 -9.90804 -9.90770 -9.90751 -9.90731 -9.90710 -9.90686 -9.90660 -9.90637 -9.90632 -9.90248 -9.90184 -1.01508 -0.97177 -0.94562 -0.80931 -0.79486 -0.77324 -0.74688 -0.72982 -0.70976 -0.70520 -0.69379 -0.67903 -0.67632 -0.65824 -0.64494 -0.63092 -0.58907 -0.57883 -0.57118 -0.55428 -0.54584 -0.54321 -0.51403 -0.49897 -0.47830 -0.47092 -0.46371 -0.45416 -0.44527 -0.43982 -0.43114 -0.42808 -0.41859 -0.41665 -0.41643 -0.40493 -0.40021 -0.39382 -0.38104 -0.37915 -0.37565 -0.37044 -0.36867 -0.36698 -0.36280 -0.35197 -0.35148 -0.34708 -0.33996 -0.33615 -0.33246 -0.32649 -0.31117 -0.30613 -0.30337 -0.29981 -0.29507 -0.28318 -0.27528 -0.27323 -0.25702 -0.25320 -0.24140 -0.23528 -0.22273 -0.20747 -0.18866 -0.18025 -0.08544 -0.07536 -0.05312 -0.05130 -0.03816 -0.01297 -0.00771 0.01271 0.03995 0.04895 0.05901 0.08039 0.08505 0.09618 0.09934 0.10203 0.10398 0.10967 0.11838 0.12186 0.12464 0.12813 0.13129 0.13521 0.13899 0.14719 0.14945 0.15662 0.16109 0.16445 0.16520 0.17720 0.17978 0.18259 0.18866 0.18958 0.19310 0.20321 0.21136 0.21791 0.22232 0.22367 0.22742 0.22840 0.23160 0.23719 0.24120 0.24506 0.25082 0.25677 0.26636 0.27218 0.27685 0.28240 0.28584 0.28940 0.29242 0.29316 0.29509 0.30104 0.30602 0.31216 0.31550 0.31954 0.32604 0.33083 0.33466 0.33631 0.33954 0.34890 0.35235 0.35715 0.36029 0.36227 0.36360 0.37009 0.37450 0.37882 0.38228 0.38344 0.38581 0.38811 0.39207 0.39396 0.39957 0.40304 0.40688 0.41133 0.41358 0.41930 0.42264 0.42638 0.43421 0.43513 0.44048 0.45347 0.46082 0.47003 0.48045 0.48777 0.48895 0.49157 0.49676 0.50780 0.51398 0.52445 0.52906 0.53720 0.54953 0.55613 0.56688 0.57413 0.57912 0.58794 0.59931 0.60293 0.61228 0.62066 0.62977 0.63154 0.64205 0.64262 0.65034 0.66334 0.68391 0.68590 0.69694 0.70919 0.71934 0.73401 0.74911 0.75851 0.78309 0.78557 0.78683 0.78954 0.80541 0.81800 0.83658 0.84607 0.85375 0.87339 0.87977 0.89088 0.91003 0.91761 0.92436 0.93870 0.94916 0.96967 0.97350 0.98403 0.98978 0.99572 1.00085 1.00451 1.01664 1.03178 1.04018 1.04590 1.05102 1.05742 1.07781 1.09148 1.09341 1.09493 1.12235 1.13366 1.14758 1.16058 1.18137 1.19214 1.19464 1.20901 1.22537 1.23504 1.25108 1.25653 1.26707 1.28224 1.30010 1.30482 1.35859 1.38092 1.40566 1.42440 1.45374 1.47841 1.49878 1.67660 1.75160 1.79850 22.24471 22.37295 22.41994 22.46637 22.49810 22.50891 22.54006 22.57312 22.58144 22.59579 22.59682 22.61866 22.64134 22.66495 22.69100 22.70669 22.73109 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H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13237 0.85931 0.94262 0.92101 1.27439 1.04612 1.10835 0.49261 0.26739 0.30629 1.13233 0.85936 0.94547 0.90095 1.05821 1.07355 1.29763 0.27607 0.25034 0.46768 1.13255 0.85911 0.98046 0.85420 1.00944 1.24150 1.12251 0.35733 0.35182 0.27471 1.17431 0.81369 0.74589 0.50010 0.90791 0.91127 0.78950 -0.10084 -0.11248 0.22521 1.17431 0.81368 0.74561 0.50240 0.90426 0.91253 0.79246 -0.10365 -0.10164 0.22092 1.17433 0.81375 0.75126 0.46617 0.93332 0.90555 0.77632 -0.08470 -0.43261 0.19241 1.17439 0.81367 0.75534 0.43390 0.95143 0.72208 0.85723 0.04088 -0.00595 0.20957 1.17433 0.81376 0.75131 0.46481 0.93089 0.90826 0.77596 -0.07574 -0.44640 0.19144 1.17431 0.81377 0.74413 0.49695 0.89459 0.91097 0.80459 -0.15187 -0.06539 0.18849 1.17434 0.81374 0.74730 0.49773 0.89950 0.91157 0.78782 -0.16083 -0.05038 0.19006 1.17432 0.81381 0.74421 0.63812 0.92471 0.93446 0.77025 0.36413 0.21389 0.25587 1.17436 0.81379 0.75347 0.45688 0.92086 0.91309 0.77007 -0.26454 -0.17441 0.19849 1.17435 0.81380 0.75372 0.45904 0.91892 0.91418 0.77256 -0.31076 -0.10397 0.20015 1.17436 0.81393 0.74932 0.57960 0.92706 0.93037 0.76295 0.14476 0.17201 0.24851 1.17436 0.81394 0.74935 0.57739 0.91734 0.93974 0.76387 0.12133 0.19468 0.25084 1.17437 0.81394 0.74997 0.58110 0.94758 0.90827 0.76227 0.19909 0.10405 0.24512 1.17437 0.81395 0.74968 0.57975 0.94745 0.90896 0.76173 0.20846 0.09764 0.24720 1.17436 0.81388 0.75067 0.58326 0.94022 0.91819 0.75748 0.08793 0.10786 0.22240 1.17437 0.81392 0.75266 0.56408 0.95705 0.90125 0.75935 0.14026 0.07586 0.22506 1.17429 0.81395 0.74287 0.60619 0.92980 0.91186 0.79997 0.15123 0.22112 0.25261 1.17437 0.81397 0.75117 0.57158 0.92607 0.92153 0.76720 0.14321 0.13500 0.24595 1.17431 0.81405 0.74433 0.54424 0.91231 0.91985 0.80627 0.02528 0.17466 0.27798 1.17446 0.81395 0.77423 0.33310 0.77137 0.94782 0.81263 -0.02180 -0.10374 0.17986 1.17440 0.81410 0.75301 0.53293 0.91461 0.92620 0.76674 -0.04003 0.17398 0.24380 1.17440 0.81412 0.75352 0.54363 0.93033 0.91668 0.76090 0.09122 0.03997 0.23094 1.17472 0.81398 0.81227 0.23731 0.71602 0.90546 0.78872 0.14593 0.05652 0.06385 1.17417 0.81435 0.72790 0.71724 0.94010 0.85218 0.95504 0.22493 0.13781 0.21944 1.17435 0.81432 0.74843 0.68677 0.95470 0.72899 0.95156 0.22111 0.07445 0.18098 0.51615 0.23638 0.51631 0.23884 0.51637 0.23850 0.51593 0.24279 0.51585 0.24609 0.51433 0.20991 0.51503 0.20734 0.51188 0.22496 0.51650 0.24339 0.51606 0.24307 0.51657 0.25720 0.51618 0.25424 0.50735 0.24779 0.50199 0.24344 0.50162 0.24100 0.51189 0.26666 0.51189 0.26702 0.51287 0.24039 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C 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 -0.350451 -0.261577 -0.183644 0.145446 0.139118 0.504202 0.047460 0.511376 0.189464 0.189135 -0.833769 0.437942 0.408013 -0.502875 -0.502823 -0.485753 -0.489188 -0.356258 -0.363865 -0.603877 -0.450047 -0.393289 0.318121 -0.259755 -0.255720 0.285214 -0.763166 -0.535654 0.247477 0.244854 0.245128 0.241280 0.238060 0.275756 0.277630 0.263156 0.240107 0.240867 0.226235 0.229579 0.244855 0.254566 0.257384 0.221458 0.221094 0.246735 0.00000 -2.64189772e-01 -9.92901300e-01 -6.44003230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6715 -2.5237 -1.6369 3.0821 -137.7888 -128.1601 -175.2338 11.8806 1.5002 4.9068 9.2720 18.9008 -28.1729 11.8806 1.5002 4.9068 33.9339 13.7448 -15.9760 -22.3105 -59.9798 -21.2130 -12.4271 2.0379 10.6763 -6.2572 -10454.5598 -3090.5443 -700.0806 446.7551 106.0702 -15.9765 2.0282 12.5447 -15.9795 -2078.6844 -2182.9455 -702.9642 137.4257 0.0198 6.0116 0 -1187.6144398 4.598E-9 7.374E-5 6.8935387,14.0523028,-20.9458416,8.832929,1.1153297,3.6480575 C01 [X(C25H18O3)] -0.2641898 -0.9929013 -0.6440032 @ -0.000010638 -0.000226751 0.000222274 0.000035202 0.000009721 0.000008032 -0.000161498 0.000021700 0.000169392 -0.000008200 -0.000022638 0.000009499 -0.000002177 -0.000057627 -0.000004572 0.000088847 -0.000015853 -0.000024926 -0.000011891 0.000064468 -0.000061373 -0.000078161 0.000009717 -0.000012548 -0.000117473 0.000036392 0.000040259 0.000125876 0.000053137 0.000035716 0.000006711 0.000094299 0.000033251 -0.000033806 -0.000087557 -0.000011431 -0.000033422 -0.000051502 -0.000006321 -0.000069901 0.000018367 0.000005928 0.000053794 0.000003236 -0.000001012 0.000034726 0.000057664 0.000011465 -0.000002205 0.000052502 0.000015988 0.000121814 -0.000058454 -0.000021065 -0.000102707 -0.000049289 -0.000003613 0.000035109 0.000120324 0.000020348 0.000038122 0.000060549 0.000018928 0.000016560 -0.000039436 -0.000019141 -0.000096636 0.000023982 0.000007272 -0.000041685 -0.000065172 -0.000010712 0.000039383 0.000005224 0.000001664 0.000385296 0.000115705 -0.000438544 -0.000168670 0.000053379 0.000095223 -0.000032587 -0.000008010 -0.000008385 0.000001737 0.000004946 -0.000002132 0.000023289 0.000021676 -0.000015634 -0.000018388 0.000028256 -0.000007228 -0.000036318 -0.000000695 0.000011739 0.000035542 -0.000009754 0.000006754 -0.000005870 0.000021375 0.000010263 -0.000012312 0.000008631 0.000021421 -0.000024802 -0.000006687 -0.000007770 0.000015603 0.000005599 -0.000001583 -0.000023540 -0.000007134 -0.000010345 0.000022668 -0.000016936 -0.000011468 0.000022965 -0.000026936 -0.000001838 -0.000021506 -0.000033998 -0.000030032 0.000001682 -0.000055325 0.000010096 0.000026359 -0.000004952 -0.000026640 0.000001336 -0.000023329 0.000031347 -0.000005500 -0.000009620 -0.000040487 -0.000012733 -0.000013198 -0.000008059 348.26569999999975 AuxInfo=1/0/N:27,28,25,24,21,19,17,16,15,14,22,18,11,20,26,13,12,8,6,23,10,9,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s4;s5;s6s8;s9;s10;s6;s8;s12s14;s13s15;s9;s10;s12;s13;s18;s2s20s22;s19;s21s24;s1s3;s26;s2;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000188860 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C25H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.26569999999975 0 1 AuxInfo=1/0/N:27,28,25,24,21,19,17,16,15,14,22,18,11,20,26,13,12,8,6,23,10,9,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s4;s5;s6s8;s9;s10;s6;s8;s12s14;s13s15;s9;s10;s12;s13;s18;s2s20s22;s19;s21s24;s1s3;s26;s2;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28172.inp" -scrdir="/scratch/" chk=000188860-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 000188860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000442 0.000078 0.122415 0.019051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.714004e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2406.7623830352 316 744 316 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.26569999999975 AuxInfo=1/0/N:27,28,25,24,21,19,17,16,15,14,22,18,11,20,26,13,12,8,6,23,10,9,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s4;s5;s6s8;s9;s10;s6;s8;s12s14;s13s15;s9;s10;s12;s13;s18;s2s20s22;s19;s21s24;s1s3;s26;s2;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.536860 0.000000 2.352054 7.178957 0.000000 2.449312 5.754680 3.410029 0.000000 2.452747 8.127612 3.382801 2.529676 0.000000 3.749647 6.510478 4.318735 1.452673 2.890265 0.000000 1.438718 6.735648 2.770655 1.426633 1.427689 2.443829 0.000000 3.752069 8.635479 4.296685 2.892712 1.451951 2.471266 2.445403 0.000000 2.956619 4.282326 3.908745 1.475014 3.900051 2.513319 2.580383 4.365319 0.000000 2.961500 9.242195 3.863931 3.900342 1.476435 4.364097 2.581626 2.513759 5.152353 0.000000 4.217234 7.911073 4.658019 2.479026 2.478147 1.409463 2.787894 1.411050 3.808676 3.809719 0.000000 4.386194 3.701558 4.996617 2.518272 5.046172 2.866900 3.861380 5.187093 1.449331 6.407179 4.275962 0.000000 4.387816 10.585873 4.938815 5.043321 2.515323 5.182467 3.859128 2.863065 6.403849 1.447195 4.273805 7.556385 0.000000 4.949882 6.101847 5.334589 2.515276 4.337468 1.447866 3.780676 3.782027 2.883930 5.810999 2.470254 2.454938 6.581936 0.000000 4.952466 10.076695 5.297940 4.338563 2.514825 3.780738 3.781499 1.446546 5.810832 2.885542 2.470847 6.584976 2.453997 4.938541 0.000000 5.195467 4.849267 5.598517 2.893781 5.199931 2.459600 4.312368 4.928661 2.513874 6.659616 3.731776 1.449294 7.605667 1.374610 6.191737 0.000000 5.196743 10.935470 5.545480 5.199557 2.891804 4.926876 4.311483 2.457665 6.658196 2.512670 3.732526 7.607962 1.447084 6.191771 1.375809 7.380038 0.000000 2.818339 3.761672 4.052341 2.571090 4.535863 3.852020 3.122642 5.337022 1.428897 5.519855 5.039303 2.446894 6.903533 4.303874 6.766238 3.784456 7.418108 0.000000 2.818823 9.264748 4.010140 4.530679 2.572237 5.332287 3.119618 3.853381 5.513501 1.432590 5.039050 6.900369 2.454285 6.762236 4.309232 7.414575 3.789788 5.509481 0.000000 5.317524 2.379895 5.896515 3.826372 6.344120 4.285561 5.065593 6.586892 2.492720 7.639902 5.694322 1.419818 8.858894 3.732956 7.995487 2.472675 8.989200 2.811008 7.977651 0.000000 5.320227 11.723190 5.833439 6.345774 3.828807 6.588897 5.066897 4.289691 7.640259 2.492664 5.700168 8.863458 1.427676 7.999429 3.741392 8.993066 2.480017 7.983356 2.816114 10.123017 0.000000 4.122595 2.502488 5.129126 3.857295 5.938898 4.990839 4.523774 6.695788 2.484162 6.905526 6.277888 2.832654 8.300138 5.134275 8.134329 4.279331 8.818492 1.403920 6.805550 2.439711 9.353590 0.000000 5.223955 1.402378 5.958036 4.356548 6.728581 5.171787 5.342882 7.241483 2.882563 7.864682 6.560127 2.458078 9.195034 4.908570 8.684781 3.768363 9.533219 2.447181 7.950081 1.404063 10.351552 1.422895 0.000000 4.125419 10.539739 5.078540 5.933043 3.853015 6.688030 4.519817 4.984853 6.900577 2.478070 6.272221 8.297720 2.829322 8.127702 5.130124 8.813911 4.273591 6.809599 1.403670 9.350153 2.430035 8.053842 9.256586 0.000000 5.229122 11.715311 5.899717 6.729213 4.359111 7.241444 5.344529 5.173928 7.864738 2.883686 6.563200 9.198464 2.464209 8.686173 4.913502 9.535432 3.771674 7.957060 2.454658 10.352062 1.399860 9.259763 10.391613 1.420696 0.000000 1.431660 6.806763 1.240427 3.279663 3.265068 4.479343 2.445078 4.468290 3.629069 3.603615 4.925638 4.921186 4.888780 5.576434 5.557691 5.745500 5.716575 3.423136 3.394785 5.737890 5.701417 4.527514 5.582874 4.497379 5.549531 0.000000 2.410294 7.027498 2.465145 4.564946 4.551740 5.876591 3.749246 5.865903 4.609381 4.582910 6.385024 5.893087 5.858759 6.917893 6.898817 6.919188 6.888538 3.947546 3.913985 6.450843 6.407185 4.753075 5.973554 4.716812 5.931459 1.511876 0.000000 6.948728 1.464976 7.678951 6.638985 8.829164 7.585947 7.411833 9.520789 5.181825 9.789113 8.953697 4.910823 11.191973 7.357428 10.966457 6.177092 11.702178 4.298514 9.600867 3.718922 12.218878 2.895442 2.453871 10.778907 12.046374 7.151432 7.061485 0.000000 5.308809 8.581512 5.578489 3.467334 3.466544 2.163364 3.883147 2.164431 4.675545 4.676943 1.096706 4.885596 4.884243 2.671261 2.672096 4.042132 4.044039 5.986742 5.987610 6.272932 6.280543 7.152995 7.281276 7.147655 7.285310 5.957201 7.436414 9.716071 0.000000 5.892828 6.998085 6.147132 3.492455 4.933703 2.187697 4.628512 4.081646 3.979592 6.371553 2.671715 3.456308 6.944467 1.096014 4.992497 2.152518 6.332049 5.398744 7.457808 4.621913 8.371331 6.201401 5.880903 8.778505 9.195360 6.495668 7.890159 8.310262 2.402589 0.000000 5.895087 10.561206 6.115585 4.935370 3.492046 4.081186 4.629475 2.187113 6.371708 3.981123 2.672893 6.947750 3.455643 4.993182 1.095958 6.332087 2.154520 7.461194 5.403874 8.366690 4.631049 8.785663 9.193862 6.197082 5.885914 6.479719 7.873617 11.549960 2.404199 4.804509 0.000000 6.264321 4.903551 6.557817 3.989209 6.267583 3.459608 5.406988 5.899689 3.493409 7.734277 4.621111 2.193212 8.637727 2.153212 7.090019 1.095819 8.330323 4.637599 8.509661 2.673841 10.037454 4.881423 4.074845 9.908371 10.614273 6.756549 7.890669 6.326700 4.743120 2.498015 7.115943 0.000000 6.265518 12.014088 6.500149 6.267686 3.987453 5.898655 5.406270 3.458056 7.733247 3.491950 4.622568 8.640556 2.191779 7.090957 2.154205 8.330925 1.096082 8.513454 4.643468 10.033797 2.680819 9.913283 10.612377 4.875683 4.077477 6.725069 7.856258 12.795285 4.745993 7.116966 2.500365 9.240900 0.000000 2.114520 4.642160 3.737600 2.810480 4.176154 4.233348 2.831500 5.219850 2.179227 4.915640 5.214331 3.441207 6.348122 4.973694 6.585002 4.677373 7.048155 1.089845 4.679508 3.899793 7.302327 2.146188 3.423844 5.909568 7.132067 2.834343 3.159891 4.931069 6.248348 6.053174 7.400316 5.606973 8.139243 0.000000 2.116890 8.392721 3.715308 4.167643 2.810630 5.211327 2.827057 4.232206 4.906444 2.183181 5.210141 6.341214 3.446697 6.576458 4.975988 7.040598 4.680421 4.677935 1.089670 7.294384 3.904704 5.903165 7.123029 2.153334 3.432957 2.819608 3.141712 8.636375 6.244765 7.392120 6.054803 8.131357 5.610808 3.757706 0.000000 6.366652 2.565034 6.809127 4.701730 7.230665 4.909072 6.017108 7.320150 3.484971 8.579697 6.288899 2.184941 9.741287 4.062350 8.684355 2.692146 9.761008 3.905633 8.997633 1.094825 11.044419 3.427588 2.157314 10.381257 11.341651 6.751074 7.491806 4.026131 6.717188 4.764755 8.945527 2.426051 10.775676 4.994032 8.350455 0.000000 6.362911 12.713630 6.733670 7.218240 4.689375 7.303763 6.006558 4.892200 8.567798 3.475494 6.273565 9.731495 2.175248 8.668976 4.045705 9.747137 2.673978 8.994943 3.912515 11.030884 1.096631 10.377460 11.331000 3.430726 2.170490 6.707714 7.446003 13.255004 6.701487 8.928818 4.747527 10.760767 2.405855 8.353023 5.000891 11.916354 0.000000 4.504341 2.792965 5.580660 4.728329 6.567123 5.960332 5.171512 7.471247 3.461441 7.366015 7.189297 3.926184 8.797956 6.199894 8.887134 5.372036 9.455343 2.158865 7.057544 3.438226 9.738481 1.094094 2.196675 8.201324 9.490570 4.828868 4.708882 2.592849 8.112844 7.274153 9.610427 5.958157 10.550381 2.451094 6.066609 4.339562 10.796779 0.000000 4.520580 10.717167 5.547180 6.573197 4.733562 7.474169 5.179440 5.962121 7.374441 3.462619 7.192297 8.808463 3.924724 8.891314 6.200234 9.462956 5.368052 7.076170 2.163853 9.749734 3.423691 8.215002 9.502156 1.095808 2.183993 4.814792 4.686887 10.808156 8.115159 9.613195 7.273804 10.557767 5.951611 6.086923 2.468979 10.812542 4.339093 8.216586 0.000000 6.221501 12.696910 6.827439 7.813173 5.454306 8.335942 6.420230 6.238477 8.921290 3.978896 7.635979 10.270598 3.458249 9.780116 5.877946 10.628496 4.650566 8.949653 3.446078 11.402242 2.172457 10.221934 11.392976 2.189503 1.095285 6.467675 6.694041 12.965051 8.326337 10.278022 6.797036 11.708407 4.766560 8.081655 4.333589 12.403466 2.510422 10.389869 2.521156 0.000000 2.429236 6.910271 3.339548 4.700389 4.702957 6.091040 3.867871 6.092687 4.656290 4.660010 6.637758 5.996931 5.998593 7.149753 7.151620 7.110873 7.110985 3.787112 3.787857 6.490527 6.489865 4.539778 5.884577 4.547859 5.888893 2.174461 1.099528 6.823542 7.724243 8.158055 8.159629 8.094907 8.094565 2.818803 2.827184 7.567823 7.568505 4.345470 4.369024 6.622873 0.000000 3.158934 6.533102 2.797808 4.959382 5.373962 6.271536 4.412554 6.595908 4.727067 5.574799 6.939283 5.847719 6.851938 7.139418 7.700595 6.956723 7.798260 3.955076 4.999022 6.204280 7.453436 4.484831 5.618068 5.815503 7.011906 2.144233 1.103768 6.485961 7.961258 8.136490 8.619601 7.841843 8.776490 3.360681 4.213530 7.195694 8.475856 4.361847 5.758554 7.762356 1.802307 0.000000 3.145941 8.104638 2.803590 5.379989 4.922563 6.599788 4.397613 6.240385 5.599743 4.665360 6.926945 6.891081 5.776343 7.718972 7.095585 7.833267 6.894259 5.029805 3.879480 7.506199 6.115653 5.855518 7.063451 4.398638 5.526084 2.143256 1.103882 8.107016 7.950076 8.635084 8.097749 8.818459 7.773915 4.222908 3.305432 8.534702 7.108013 5.784209 4.285714 6.172444 1.800727 1.779105 0.000000 6.633323 2.134261 7.157083 6.623796 8.682135 7.679783 7.256664 9.473893 5.217910 9.559076 9.010317 5.140453 10.976294 7.584102 10.909022 6.474048 11.565470 4.212717 9.289950 4.089622 11.945354 2.876707 2.776077 10.419198 11.707565 6.640545 6.401476 1.107306 9.828765 8.578869 11.550645 6.725250 12.658162 4.718252 8.309818 4.533367 12.994498 2.391960 10.399885 12.595699 6.231921 5.713326 7.397802 0.000000 6.829022 2.134374 7.876616 6.652948 8.721981 7.661656 7.334961 9.475498 5.245334 9.605418 8.989963 5.143027 11.018786 7.542754 10.908613 6.445770 11.589087 4.235813 9.332603 4.086530 11.994897 2.889841 2.784374 10.465658 11.760849 7.199441 7.045573 1.107331 9.792038 8.518265 11.532062 6.684145 12.681861 4.729164 8.337575 4.512419 13.043140 2.385916 10.441108 12.652559 6.641158 6.592564 8.096913 1.810040 0.000000 8.035647 2.047636 8.681571 7.632793 9.881661 8.499434 8.465769 10.522422 6.162441 10.870707 9.887297 5.732641 12.266380 8.146596 11.968873 6.894820 12.743423 5.364731 10.699447 4.427377 13.308490 3.967432 3.328376 11.877892 13.145429 8.203687 8.097505 1.099778 10.598374 9.043026 12.513229 6.896294 13.833835 6.027655 9.735986 4.494392 14.340171 3.686906 11.898907 14.064097 7.880354 7.466788 9.126079 1.804041 1.803886 0.000000 C25H18O3 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 0 348.26569999999975 AuxInfo=1/0/N:27,28,25,24,21,19,17,16,15,14,22,18,11,20,26,13,12,8,6,23,10,9,5,4,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s4s5;s5;s4;s5;s6s8;s9;s10;s6;s8;s12s14;s13s15;s9;s10;s12;s13;s18;s2s20s22;s19;s21s24;s1s3;s26;s2;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3587206 0.1100297 0.0896689 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= 20910 NPrTT= 108522 LenC2= 17417 LenP2D= 54234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.82D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 302 302 302 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1187.21628452359 -1187.15742427544 0.058860248149 -1187.37601279170 -0.218588516266 -1187.07686344250 0.299149349201 -1187.58599005373 -0.509126611234 -1187.60902857346 -0.023038519728 -1187.61387243948 -0.004843866016 -1187.61418286146 -0.000310421981 -1187.61424228858 -0.000059427118 -1187.61425935202 -0.000017063445 -1187.61442237086 -0.000163018836 -1187.61444365031 -0.000021279451 -1187.61443590007 0.000007750243 -1187.61444470951 -0.000008809446 -1187.61444496913 -0.000000259615 -1187.61444497206 -0.000000002928 -1187.61444497263 -0.000000000571 -1187.61444497265 -0.000000000017 -1187.61444497270 -0.000000000054 -1187.61444497 19 1.181733791045e+03 -7.578986954614e+03 2.802876335562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 402653184 MDV= 402447475 LenX= 402447475 LenY= 402347178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652404 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= 720000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 1.94D+03 2.71D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 2.97D+02 2.50D+00. 138 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 2.57D+00 1.35D-01. 138 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 9.14D-04 1.74D-03. 108 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 1.53D-07 2.31D-05. 20 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 3.26D-11 7.57D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 1.14D-14 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 683 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 541.878 -6.506 326.510 -5.041 24.123 134.480 1079.909 -19.888 728.404 -10.096 89.096 240.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11005.900S 2017-10-25T02:43:39.000+02:00 -18.81320 -18.79620 -18.76819 -10.03906 -9.97031 -9.96738 -9.95478 -9.92871 -9.92846 -9.92391 -9.92093 -9.92070 -9.92069 -9.92064 -9.91826 -9.91632 -9.91056 -9.90804 -9.90770 -9.90751 -9.90731 -9.90710 -9.90685 -9.90660 -9.90637 -9.90632 -9.90248 -9.90184 -1.01508 -0.97177 -0.94562 -0.80931 -0.79486 -0.77325 -0.74688 -0.72982 -0.70976 -0.70520 -0.69379 -0.67903 -0.67632 -0.65824 -0.64494 -0.63092 -0.58908 -0.57883 -0.57118 -0.55428 -0.54584 -0.54321 -0.51403 -0.49898 -0.47830 -0.47092 -0.46371 -0.45416 -0.44527 -0.43982 -0.43114 -0.42808 -0.41859 -0.41665 -0.41642 -0.40493 -0.40021 -0.39382 -0.38104 -0.37915 -0.37565 -0.37044 -0.36867 -0.36698 -0.36280 -0.35197 -0.35148 -0.34708 -0.33996 -0.33615 -0.33246 -0.32649 -0.31117 -0.30613 -0.30338 -0.29981 -0.29507 -0.28317 -0.27528 -0.27323 -0.25702 -0.25320 -0.24140 -0.23528 -0.22273 -0.20747 -0.18866 -0.18025 -0.08544 -0.07536 -0.05312 -0.05130 -0.03816 -0.01297 -0.00771 0.01271 0.03995 0.04895 0.05901 0.08039 0.08505 0.09618 0.09934 0.10204 0.10398 0.10967 0.11838 0.12186 0.12464 0.12813 0.13129 0.13521 0.13900 0.14719 0.14945 0.15662 0.16109 0.16446 0.16521 0.17720 0.17978 0.18259 0.18866 0.18958 0.19310 0.20321 0.21136 0.21791 0.22232 0.22367 0.22743 0.22839 0.23161 0.23719 0.24120 0.24506 0.25082 0.25677 0.26636 0.27218 0.27686 0.28240 0.28583 0.28940 0.29242 0.29316 0.29509 0.30104 0.30602 0.31217 0.31550 0.31954 0.32604 0.33082 0.33466 0.33631 0.33954 0.34889 0.35235 0.35715 0.36029 0.36227 0.36360 0.37009 0.37450 0.37882 0.38228 0.38345 0.38581 0.38810 0.39207 0.39396 0.39956 0.40304 0.40686 0.41133 0.41360 0.41930 0.42264 0.42637 0.43421 0.43513 0.44048 0.45347 0.46082 0.47002 0.48045 0.48777 0.48895 0.49157 0.49676 0.50780 0.51398 0.52445 0.52905 0.53720 0.54953 0.55614 0.56688 0.57413 0.57911 0.58794 0.59930 0.60293 0.61228 0.62066 0.62977 0.63154 0.64204 0.64263 0.65034 0.66334 0.68391 0.68590 0.69694 0.70919 0.71934 0.73402 0.74911 0.75851 0.78309 0.78557 0.78683 0.78954 0.80541 0.81799 0.83658 0.84606 0.85375 0.87338 0.87976 0.89088 0.91003 0.91760 0.92437 0.93870 0.94915 0.96967 0.97350 0.98405 0.98978 0.99571 1.00084 1.00451 1.01664 1.03177 1.04018 1.04590 1.05102 1.05741 1.07781 1.09148 1.09343 1.09493 1.12235 1.13366 1.14757 1.16058 1.18136 1.19214 1.19465 1.20901 1.22536 1.23504 1.25108 1.25654 1.26708 1.28223 1.30010 1.30483 1.35859 1.38093 1.40566 1.42440 1.45374 1.47840 1.49878 1.67660 1.75160 1.79851 22.24471 22.37295 22.41994 22.46637 22.49810 22.50891 22.54006 22.57312 22.58144 22.59579 22.59682 22.61866 22.64134 22.66495 22.69099 22.70669 22.73109 22.73482 22.76192 22.77619 22.78152 22.78805 22.79708 22.80046 22.81639 41.52559 41.54336 41.55931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C 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 -0.350447 -0.261578 -0.183650 0.145374 0.139151 0.504201 0.047412 0.511353 0.189520 0.189085 -0.833716 0.437941 0.408091 -0.502847 -0.502801 -0.485772 -0.489206 -0.356268 -0.363911 -0.603885 -0.450068 -0.393268 0.318103 -0.259755 -0.255707 0.285238 -0.763175 -0.535636 0.247472 0.244854 0.245122 0.241289 0.238065 0.275741 0.277647 0.263155 0.240114 0.240861 0.226242 0.229577 0.244857 0.254567 0.257388 0.221450 0.221090 0.246732 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 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 C C C -0.350447 -0.261578 -0.183650 0.145374 0.139151 0.504201 0.047412 0.511353 0.189520 0.189085 -0.586245 0.437941 0.408091 -0.257992 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