Gaussian 09 GINC-KIMIK2029 CBGUSER 000270772 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.25039999999973 0 1 AuxInfo=1/0/N:28,20,22,18,19,13,17,14,15,23,24,25,26,6,21,7,27,12,8,9,16,10,11,5,3,1,2,4/E:(4,5)(8,9)(10,11)(12,13)(19,20)(22,23)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1,27.1/rA:45O1O1O1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s1s5s8;s2s5s9;s7;s7;s8;s9;s3s12;s12;s14;s15s18;s13;s16;s17s20;s21;s21;s23;s24;s4s25s26;s4;s6;s6;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17386.inp" -scrdir="/scratch/" chk=000270772.chk nprocshared=4 mem=7GB #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 000270772 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 28 28 28 10 11 16 27 28 6 10 11 7 29 30 12 13 9 10 14 11 15 16 17 20 31 18 32 19 33 21 22 34 19 35 36 22 37 23 24 38 25 39 26 40 27 41 27 42 43 44 45 1.2031 1.2027 1.2154 1.3727 1.4491 1.4808 1.4395 1.442 1.5113 1.1195 1.1197 1.4037 1.4051 1.4233 1.5043 1.3775 1.5021 1.3776 1.5035 1.4037 1.395 1.0909 1.416 1.0906 1.4159 1.0909 1.484 1.3951 1.0914 1.3897 1.0913 1.0913 1.4 1.0896 1.4015 1.4102 1.0885 1.3965 1.096 1.3868 1.0937 1.4018 1.084 1.4132 1.0873 1.0938 1.0981 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 27 6 6 10 5 5 5 7 7 29 6 6 12 9 9 10 8 8 11 1 1 5 2 2 5 7 7 16 7 7 20 8 8 18 9 9 19 3 3 12 12 12 22 14 14 19 15 15 18 13 13 22 16 16 23 17 17 20 21 21 25 21 21 26 23 23 27 24 24 27 4 4 25 4 4 4 43 43 44 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 28 10 11 11 7 29 30 29 30 30 12 13 13 10 14 14 11 15 15 5 8 8 5 9 9 16 17 17 20 31 31 18 32 32 19 33 33 12 21 21 22 34 34 19 35 35 18 36 36 22 37 37 23 24 24 20 38 38 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 43 44 45 44 45 45 118.122 124.0916 123.1697 112.6273 110.8952 108.9055 108.7474 112.1367 110.0505 105.9356 121.7266 118.8384 119.4349 108.9694 121.2054 129.8251 108.8487 121.2678 129.8832 125.0224 130.2919 104.6842 124.2024 131.0044 104.7933 121.9082 119.861 118.1851 120.4143 119.5697 120.0142 117.6856 121.4603 120.8541 117.6578 121.4781 120.8641 120.874 122.2777 116.8272 120.3808 119.6355 119.9835 121.097 118.8795 120.0235 121.0863 118.8737 120.04 120.0917 119.9474 119.9608 120.9824 118.9585 120.013 119.8158 120.0898 120.0942 120.5899 119.6932 119.7022 120.4734 119.1767 120.3499 118.3965 119.8721 121.7271 118.4999 121.9432 119.5534 125.471 112.5342 121.9948 110.2863 101.7313 110.2936 111.0081 112.0189 111.0507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 27 27 27 10 10 10 11 11 11 6 6 11 11 6 6 10 10 5 5 29 29 30 30 6 6 13 13 6 6 12 12 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 7 7 17 17 7 7 16 16 7 7 31 31 8 8 32 32 9 9 33 33 3 3 12 12 12 12 34 34 14 14 35 35 13 13 37 37 16 16 24 24 16 16 23 23 21 21 39 39 21 21 40 40 23 23 41 41 24 24 42 42 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 28 28 28 6 6 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 25 26 43 44 45 7 29 30 7 29 30 1 8 1 8 2 9 2 9 12 13 12 13 12 13 16 17 16 17 20 31 20 31 11 15 11 15 1 5 1 5 18 32 18 32 2 5 2 5 19 33 19 33 3 21 3 21 22 34 22 34 22 37 22 37 19 35 19 35 18 36 18 36 23 24 23 24 20 38 20 38 15 36 15 36 17 38 17 38 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 4 26 4 26 4 25 4 25 -0.9443 179.0294 -61.7446 -179.5922 62.5081 69.5756 -54.2794 -169.2853 -106.3009 129.8441 14.8382 0.517 -179.0796 176.7781 -2.8185 -0.8722 179.0663 -177.1733 2.7652 -115.5522 64.28 6.4344 -173.7334 124.0799 -56.0879 -3.0078 179.4952 177.161 -0.336 -179.8334 0.6518 0.0028 -179.5121 -0.099 -179.9138 179.7685 -0.0463 -177.8506 1.7163 2.297 -178.1361 0.0903 -179.8272 179.9271 0.0097 178.3761 -1.5565 -1.8302 178.2372 -0.0355 179.915 -179.8071 0.1434 -51.1284 130.5052 126.4089 -51.9575 0.4377 -179.7358 -177.1517 2.6748 0.2332 -179.6218 179.7459 -0.1091 -0.0548 -179.9984 179.8631 -0.0805 0.0707 -179.9886 -179.8801 0.0605 142.5039 -35.0268 -39.1544 143.3149 -0.202 179.6646 179.9721 -0.1614 -0.0261 -179.9661 179.9168 -0.0231 -0.1336 179.9998 179.7214 -0.1451 -179.192 -0.588 -1.6872 176.9168 179.7734 -0.1659 2.2183 -177.7211 0.2993 179.5632 -178.3045 0.9593 -1.3298 179.3596 178.6088 -0.7017 -179.4374 0.5912 1.3131 -178.6583 179.9505 -0.0748 -0.7221 179.2527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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 45 45 45 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= 20503 NPrTT= 106669 LenC2= 16853 LenP2D= 52110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.66D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00625 0.00852 0.00888 0.01030 0.01042 0.01200 0.01387 0.01566 0.01605 0.01712 0.01817 0.01885 0.01962 0.01983 0.01985 0.02004 0.02042 0.02048 0.02062 0.02064 0.02078 0.02093 0.02102 0.02105 0.02107 0.02116 0.02126 0.02127 0.02135 0.02152 0.02187 0.02201 0.02224 0.02278 0.03839 0.04095 0.04465 0.05457 0.06352 0.09867 0.09975 0.10614 0.13191 0.15467 0.15850 0.15987 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16014 0.16094 0.16277 0.21056 0.21969 0.22000 0.22041 0.22570 0.22649 0.22884 0.23307 0.23902 0.24268 0.24517 0.24689 0.24872 0.24979 0.24994 0.25000 0.25002 0.25047 0.25496 0.26164 0.27306 0.30240 0.30689 0.30866 0.31545 0.31751 0.32009 0.33335 0.33897 0.34155 0.34354 0.34386 0.34409 0.34627 0.34665 0.34675 0.34695 0.34722 0.34755 0.34870 0.34970 0.35036 0.35128 0.35395 0.35643 0.36644 0.38560 0.38699 0.39363 0.40760 0.40936 0.41537 0.41676 0.42484 0.43523 0.44606 0.45131 0.45629 0.45743 0.45944 0.46027 0.46889 0.47876 0.48039 0.49149 0.50526 0.51754 0.78880 0.99238 1.03340 RFO step: Lambda=-4.92251957D-07. 1 2 3 0.00128099 0.00000108 0.00000000 0.00000054 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.37378 2.37450 2.41047 2.64034 2.77226 2.79222 2.69238 2.69497 2.88839 2.07783 2.08784 2.69513 2.67631 2.67663 2.83430 2.65003 2.83292 2.65053 2.85222 2.68655 2.66687 2.07265 2.68292 2.06827 2.68275 2.06823 2.81699 2.66458 2.06976 2.67965 2.06981 2.06974 2.67162 2.07039 2.68203 2.69435 2.07001 2.66359 2.06816 2.64493 2.06894 2.68136 2.06687 2.68735 2.06735 2.09167 2.07778 2.09185 2.05817 2.16245 2.16567 1.95506 1.94797 1.90440 1.84808 1.94342 1.92975 1.88683 2.13906 2.06533 2.07777 1.89256 2.11929 2.27133 1.89178 2.12035 2.27105 2.18329 2.25748 1.84242 2.18177 2.25860 1.84280 2.12671 2.08177 2.07166 2.11690 2.07588 2.09037 2.05185 2.10816 2.12318 2.05137 2.10842 2.12340 2.09095 2.10608 2.08579 2.11342 2.07755 2.09192 2.11191 2.08843 2.08285 2.11161 2.08843 2.08315 2.08932 2.09480 2.09906 2.13398 2.07432 2.07297 2.08694 2.09503 2.10121 2.11177 2.08582 2.08477 2.10955 2.06448 2.10915 2.08270 2.08676 2.11361 2.08888 2.12573 2.06857 2.17397 2.00902 2.10017 1.94049 1.83319 1.94126 1.91599 1.91547 1.91591 -0.00649 3.12872 -1.07558 3.13633 1.06477 1.22536 -0.92986 -2.95695 -1.91373 2.21424 0.18715 -0.01139 3.12853 3.12797 -0.01530 0.01833 -3.12714 -3.12102 0.01669 -2.03678 1.05557 0.09616 -3.09468 2.19411 -0.99673 -0.14017 3.08637 3.05101 -0.00564 -3.10726 0.04312 -0.01314 3.13723 0.00235 -3.14074 3.14155 -0.00155 -3.13583 0.00753 0.00843 -3.13139 0.00066 -3.13926 3.13928 -0.00064 3.12616 -0.01132 -0.01376 3.13194 0.00134 3.14133 3.14107 -0.00213 -0.75673 2.41379 2.30040 -0.81227 0.02060 3.13565 -3.03875 0.07630 0.01721 -3.12273 -3.13324 0.01001 0.00034 -3.14028 3.14025 -0.00038 -0.00034 3.14026 -3.14031 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0.00015 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00003 -0.00008 0.00004 0.00004 -0.00004 0.00003 -0.00006 0.00000 -0.00003 0.00002 -0.00004 0.00007 -0.00004 -0.00003 0.00007 -0.00003 -0.00013 0.00000 0.00013 -0.00004 0.00007 -0.00003 0.00002 -0.00006 0.00005 0.00002 -0.00006 0.00004 -0.00002 0.00000 0.00002 0.00012 -0.00011 -0.00004 0.00004 -0.00004 0.00000 0.00002 0.00006 -0.00009 0.00000 0.00005 -0.00005 0.00001 -0.00003 0.00002 0.00004 -0.00004 0.00000 0.00008 -0.00004 -0.00004 -0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00006 0.00015 0.00016 -0.00017 -0.00019 -0.00025 -0.00036 -0.00037 -0.00044 -0.00076 -0.00077 -0.00085 -0.00200 0.00145 -0.00165 0.00181 -0.00033 -0.00106 -0.00069 -0.00142 0.00062 0.00123 0.00073 0.00134 0.00084 0.00145 -0.00009 0.00091 -0.00071 0.00029 -0.00047 -0.00038 0.00011 0.00021 0.00065 0.00051 0.00035 0.00021 0.00217 -0.00148 0.00251 -0.00114 -0.00017 0.00002 -0.00054 -0.00036 -0.00036 0.00042 -0.00020 0.00058 -0.00011 0.00003 -0.00028 -0.00015 0.00062 0.00087 -0.00037 -0.00012 -0.00060 -0.00046 0.00037 0.00051 -0.00023 0.00001 -0.00032 -0.00008 0.00004 0.00007 -0.00015 -0.00012 -0.00003 0.00006 -0.00016 -0.00008 -0.00113 -0.00071 -0.00138 -0.00096 0.00048 0.00010 0.00034 -0.00004 0.00006 -0.00002 0.00002 -0.00006 -0.00007 0.00032 -0.00031 0.00007 0.00029 0.00022 -0.00013 -0.00020 -0.00035 -0.00028 0.00005 0.00012 0.00013 -0.00009 0.00020 -0.00002 0.00002 -0.00009 -0.00004 -0.00015 -0.00005 -0.00006 0.00018 0.00017 -0.00003 -0.00002 0.00008 0.00008 2.37378 2.37450 2.41036 2.64039 2.77224 2.79226 2.69230 2.69500 2.88843 2.07793 2.08786 2.69503 2.67628 2.67656 2.83430 2.65000 2.83286 2.65049 2.85232 2.68650 2.66679 2.07265 2.68286 2.06824 2.68269 2.06821 2.81721 2.66453 2.06972 2.67961 2.06980 2.06972 2.67157 2.07037 2.68204 2.69424 2.06999 2.66352 2.06810 2.64491 2.06892 2.68131 2.06684 2.68727 2.06735 2.09164 2.07779 2.09182 2.05823 2.16270 2.16546 1.95502 1.94801 1.90450 1.84787 1.94335 1.92977 1.88695 2.13894 2.06547 2.07777 1.89257 2.11931 2.27131 1.89178 2.12037 2.27104 2.18331 2.25743 1.84245 2.18169 2.25864 1.84284 2.12667 2.08180 2.07159 2.11690 2.07586 2.09040 2.05181 2.10823 2.12315 2.05133 2.10849 2.12337 2.09082 2.10608 2.08592 2.11338 2.07762 2.09189 2.11192 2.08837 2.08290 2.11163 2.08837 2.08319 2.08931 2.09480 2.09908 2.13410 2.07421 2.07293 2.08698 2.09499 2.10121 2.11180 2.08588 2.08468 2.10956 2.06452 2.10910 2.08271 2.08672 2.11363 2.08892 2.12568 2.06857 2.17405 2.00898 2.10013 1.94046 1.83319 1.94122 1.91603 1.91545 1.91597 -0.00635 3.12888 -1.07575 3.13614 1.06452 1.22500 -0.93022 -2.95740 -1.91449 2.21347 0.18630 -0.01339 3.12998 3.12632 -0.01349 0.01800 -3.12820 -3.12171 0.01527 -2.03616 1.05680 0.09689 -3.09334 2.19495 -0.99528 -0.14026 3.08728 3.05030 -0.00534 -3.10773 0.04274 -0.01303 3.13744 0.00300 -3.14023 -3.14129 -0.00134 -3.13366 0.00605 0.01094 -3.13253 0.00049 -3.13924 3.13873 -0.00100 3.12580 -0.01090 -0.01396 3.13252 0.00124 3.14136 3.14079 -0.00227 -0.75611 2.41466 2.30003 -0.81240 0.02000 3.13519 -3.03837 0.07681 0.01697 -3.12272 -3.13356 0.00993 0.00038 -3.14021 3.14009 -0.00049 -0.00036 3.14032 -3.14047 0.00022 2.70870 -0.36520 -0.46232 2.74696 -0.01620 3.11990 -3.13117 0.00493 -0.00044 -3.14113 3.14015 -0.00054 -0.00228 -3.13836 3.13741 0.00133 -3.08759 0.01007 -0.01364 3.08401 3.10319 -0.03565 0.02689 -3.11195 -0.00706 3.11777 -3.10474 0.02009 -0.01908 3.12748 3.11969 -0.01693 -3.13311 0.01517 0.02552 -3.10939 -3.13772 -0.00220 -0.00093 3.13458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000031 0.005079 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.271202e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 28 28 28 10 11 16 27 28 6 10 11 7 29 30 12 13 9 10 14 11 15 16 17 20 31 18 32 19 33 21 22 34 19 35 36 22 37 23 24 38 25 39 26 40 27 41 27 42 43 44 45 1.2562 1.2565 1.2756 1.3972 1.467 1.4776 1.4247 1.4261 1.5285 1.0995 1.1048 1.4262 1.4162 1.4164 1.4998 1.4023 1.4991 1.4026 1.5093 1.4217 1.4112 1.0968 1.4197 1.0945 1.4196 1.0945 1.4907 1.41 1.0953 1.418 1.0953 1.0953 1.4138 1.0956 1.4193 1.4258 1.0954 1.4095 1.0944 1.3996 1.0948 1.4189 1.0937 1.4221 1.094 1.1069 1.0995 1.107 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 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 27 6 6 10 5 5 5 7 7 29 6 6 12 9 9 10 8 8 11 1 1 5 2 2 5 7 7 16 7 7 20 8 8 18 9 9 19 3 3 12 12 12 22 14 14 19 15 15 18 13 13 22 16 16 23 17 17 20 21 21 25 21 21 26 23 23 27 24 24 27 4 4 25 4 4 4 43 43 44 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 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119.5623 121.1008 119.6838 121.7953 118.5203 124.5595 115.1084 120.3311 111.1821 105.0341 111.2261 109.7783 109.7482 109.7733 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 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 28 28 27 27 27 10 10 10 11 11 11 6 6 11 11 6 6 10 10 5 5 29 29 30 30 6 6 13 13 6 6 12 12 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 7 7 17 17 7 7 16 16 7 7 31 31 8 8 32 32 9 9 33 33 3 3 12 12 12 12 34 34 14 14 35 35 13 13 37 37 16 16 24 24 16 16 23 23 21 21 39 39 21 21 40 40 23 23 41 41 24 24 42 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 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-178.8213 0.9565 -116.6986 60.4798 5.5094 -177.3122 125.7131 -57.1084 -8.0309 176.8361 174.81 -0.3231 -178.0326 2.4705 -0.7528 179.7503 0.1346 -179.9513 -180.0026 -0.0886 -179.67 0.4315 0.4832 -179.4153 0.0378 -179.8664 179.8674 -0.0368 179.1158 -0.6486 -0.7883 179.4472 0.0769 179.9849 179.9702 -0.1218 -43.3573 138.3 131.803 -46.5397 1.1801 179.6593 -174.1073 4.3719 0.9858 -178.9194 -179.5214 0.5733 0.0196 -179.925 179.9229 -0.0217 -0.0192 179.9239 -179.9264 0.0167 155.2616 -20.8838 -26.4103 157.4442 -0.9559 178.7514 -179.4227 0.2846 -0.029 -179.9723 179.9158 -0.0275 -0.1267 -179.8329 179.7783 0.072 -176.9224 0.5644 -0.7741 176.7127 177.8194 -2.0264 1.5375 -178.3083 -0.412 178.6403 -177.9003 1.1521 -1.0942 179.1966 178.7476 -0.9616 -179.511 0.8723 1.4517 -178.165 -179.7764 -0.125 -0.0578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.25039999999973 AuxInfo=1/0/N:28,20,22,18,19,13,17,14,15,23,24,25,26,6,21,7,27,12,8,9,16,10,11,5,3,1,2,4/E:(4,5)(8,9)(10,11)(12,13)(19,20)(22,23)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1,27.1/rA:45O1O1O1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s1s5s8;s2s5s9;s7;s7;s8;s9;s3s12;s12;s14;s15s18;s13;s16;s17s20;s21;s21;s23;s24;s4s25s26;s4;s6;s6;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631389 0.000000 4.112510 5.918270 0.000000 6.299534 10.667540 6.324186 0.000000 2.346829 2.339967 4.219740 8.352090 0.000000 2.969778 2.938434 3.030499 8.084783 1.480751 0.000000 3.293715 3.839811 3.029823 7.624276 2.464359 1.511325 0.000000 2.459983 3.556785 6.065883 8.598598 2.330903 3.770516 4.444369 0.000000 3.557836 2.464444 6.512963 9.836034 2.332745 3.767216 4.580040 1.423334 0.000000 1.203139 3.540305 4.589440 7.499153 1.439504 2.579599 3.198415 1.504348 2.383482 0.000000 3.545252 1.202698 5.525721 9.729568 1.441965 2.570662 3.506556 2.379848 1.502112 2.397631 0.000000 3.510713 5.204869 2.369205 6.487158 3.532582 2.546696 1.403698 5.274943 5.691736 3.874205 4.766036 0.000000 4.173458 3.742942 4.363400 8.598793 3.055134 2.511350 1.405078 4.780656 4.671579 3.855871 3.624856 2.425517 0.000000 3.167979 4.825070 7.124889 8.719605 3.684250 5.085602 5.661074 1.377527 2.440317 2.610557 3.692620 6.341777 5.971351 0.000000 4.824337 3.178270 7.875818 11.033437 3.686487 5.080428 5.873250 2.441162 1.377638 3.696505 2.609231 7.026369 5.795104 2.852090 0.000000 3.514734 5.916605 1.215373 5.625577 4.003386 2.993926 2.542049 5.648944 6.238384 4.147220 5.385503 1.503527 3.819967 6.629667 7.614939 0.000000 4.505736 6.210270 3.454910 6.476172 4.696046 3.828681 2.429592 6.233330 6.670531 4.932430 5.817684 1.403721 2.793127 7.199239 7.945015 2.494940 0.000000 4.551815 5.217654 8.409002 10.072693 4.662356 6.131906 6.762662 2.390636 2.773104 3.846762 4.255254 7.579628 6.894721 1.415988 2.442938 7.958481 8.411768 0.000000 5.212466 4.560997 8.729329 11.123365 4.663289 6.129880 6.850266 2.773919 2.390332 4.258562 3.844630 7.868289 6.821013 2.443116 1.415932 8.377145 8.732716 1.389661 0.000000 5.038974 5.047821 5.029282 8.589403 4.347094 3.801603 2.429956 5.822498 5.825845 4.918120 4.926398 2.801169 1.394960 6.877476 6.882363 4.303170 2.418430 7.803207 7.805232 0.000000 3.621592 7.017880 2.367642 4.143250 4.872836 4.185507 3.704302 6.029180 6.891870 4.581527 6.306222 2.544948 4.873365 6.758519 8.246713 1.483999 3.051153 8.156718 8.798477 5.152688 0.000000 5.181461 6.148553 4.664303 7.599222 5.028548 4.319183 2.808242 6.475309 6.731599 5.379698 5.887362 2.428508 2.421658 7.443865 7.885520 3.786836 1.395120 8.516612 8.708060 1.400038 4.396234 0.000000 3.076141 7.070418 3.550636 3.701325 4.816587 4.520677 3.978486 5.468515 6.510490 4.172287 6.199619 3.010180 4.957960 5.984435 7.798692 2.511542 3.328470 7.384015 8.167496 5.157074 1.401525 4.453851 0.000000 4.848903 8.249671 2.903545 3.598416 6.134070 5.359643 4.967256 7.282795 8.172104 5.847221 7.572481 3.751464 6.157900 7.950489 9.526035 2.493445 4.098899 9.360085 10.051295 6.371112 1.410163 5.479369 2.435156 0.000000 4.023312 8.331562 4.740193 2.466363 6.039224 5.873408 5.359163 6.331991 7.515043 5.194636 7.387893 4.369348 6.269418 6.591357 8.733101 3.793994 4.482403 7.971302 8.918165 6.348916 2.430320 5.539446 1.396486 2.817830 0.000000 5.511680 9.358549 4.264270 2.316986 7.141399 6.541946 6.128530 7.966721 9.005578 6.627593 8.580568 4.905351 7.256385 8.435635 10.319167 3.773388 5.075244 9.849512 10.687651 7.368854 2.428012 6.390160 2.814937 1.386785 2.462041 0.000000 5.146606 9.376313 5.003211 1.372729 7.081008 6.739590 6.271087 7.529943 8.695655 6.329218 8.480643 5.133686 7.283970 7.809151 9.943769 4.260289 5.214397 9.200383 10.154409 7.339630 2.776523 6.396533 2.403616 2.406360 1.401850 1.413199 0.000000 6.556130 11.074177 7.352597 1.449126 8.760228 8.707823 8.227302 8.650144 9.966177 7.738269 10.057433 7.199723 9.078991 8.562480 11.063643 6.534599 7.127459 9.837220 10.985848 9.022336 5.071207 8.096513 4.266334 4.822067 2.872564 3.663268 2.420666 0.000000 2.922598 3.783959 2.263029 7.526065 2.126032 1.119467 2.193712 4.164456 4.377170 2.844788 3.338568 2.678840 3.456049 5.379089 5.707337 2.510414 4.077935 6.520395 6.655069 4.620163 3.656488 4.869770 4.192519 4.665860 5.495796 5.863820 6.194453 8.260037 0.000000 4.029113 2.535903 3.562615 9.108410 2.124184 1.119718 2.167544 4.426061 4.076066 3.469661 2.649797 3.297572 2.792266 5.791842 5.251658 3.782940 4.482089 6.679806 6.458645 4.119922 5.111398 4.811919 5.579364 6.189930 6.946368 7.444247 7.752797 9.786129 1.787535 0.000000 4.534142 2.942694 5.103092 9.524315 2.935498 2.698628 2.162697 4.569502 4.151550 3.929025 3.050247 3.413026 1.090938 5.799124 5.130220 4.700769 3.884056 6.539400 6.261084 2.158363 5.799759 3.410532 5.840947 7.100123 7.147126 8.210579 8.211338 9.953450 3.788277 2.687792 0.000000 3.049917 5.713953 7.128673 7.931534 4.230644 5.498002 5.955502 2.157597 3.437643 2.918871 4.535413 6.409550 6.388207 1.090622 3.942703 6.553400 7.203089 2.185975 3.431244 7.186353 6.441892 7.563036 5.532008 7.552890 5.936783 7.874978 7.130754 7.674141 5.646850 6.338236 6.385819 0.000000 5.715302 3.063938 8.408081 11.982045 4.233969 5.489379 6.307379 3.438602 2.158080 4.539506 2.918927 7.564986 6.094560 3.942941 1.090858 8.228801 8.474098 3.431397 2.186226 7.194075 8.994731 8.315037 8.644766 10.278063 9.652284 11.151519 10.850118 12.063286 6.189381 5.444546 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4.686535 6.150879 6.819702 2.413436 2.798231 3.865551 4.275923 7.667924 6.913300 1.419738 2.469607 8.124217 8.482518 0.000000 5.268458 4.590911 8.802178 11.796354 4.687079 6.151853 6.919892 2.799150 2.413232 4.277575 3.864603 7.971009 6.862159 2.469891 1.419648 8.539171 8.825139 1.418010 0.000000 5.031071 5.172684 5.080775 8.894366 4.358548 3.843286 2.464427 5.827467 5.867767 4.908565 4.985415 2.841992 1.411246 6.881899 6.950032 4.347316 2.440199 7.825695 7.855225 0.000000 3.930848 7.240482 2.406038 4.229419 5.100998 4.311630 3.804553 6.349332 7.172274 4.893531 6.520301 2.591626 4.983358 7.117660 8.560614 1.490685 3.094368 8.516987 9.147595 5.265693 0.000000 5.191279 6.283881 4.750449 7.854555 5.064375 4.374323 2.847574 6.509642 6.795920 5.402918 5.960009 2.465686 2.442936 7.476972 7.977055 3.828080 1.410037 8.566933 8.786145 1.413759 4.478039 0.000000 3.663223 7.561226 3.666071 3.752739 5.296589 4.834627 4.182682 6.100927 7.098821 4.773991 6.690624 3.048404 5.144300 6.656785 8.431554 2.548632 3.211011 8.062750 8.842655 5.252703 1.419270 4.411597 0.000000 5.050909 8.325477 2.864947 3.672845 6.234134 5.374958 5.045775 7.477918 8.312282 6.037646 7.644857 3.853984 6.283682 8.199622 9.696506 2.511192 4.315660 9.603593 10.267417 6.575743 1.425788 5.722637 2.448515 0.000000 4.621095 8.851959 4.836914 2.492936 6.531404 6.178869 5.584843 7.037440 8.165871 5.827746 7.911059 4.447123 6.505636 7.374999 9.448300 3.839203 4.453570 8.773289 9.702774 6.520205 2.461998 5.585127 1.409511 2.831762 0.000000 5.791768 9.513805 4.250194 2.379237 7.315028 6.608097 6.253522 8.269093 9.247243 6.908124 8.736115 5.027240 7.435982 8.805342 10.600602 3.805365 5.297980 10.220423 11.027754 7.622035 2.457563 6.663180 2.827554 1.399638 2.464469 0.000000 5.609213 9.751765 5.067680 1.397210 7.445688 6.953223 6.480404 8.074342 9.183618 6.818286 8.856361 5.267283 7.532550 8.432810 10.489836 4.324894 5.354511 9.840416 10.770282 7.599107 2.835523 6.604600 2.441181 2.439806 1.418914 1.422082 0.000000 7.104415 11.603799 7.458510 1.467016 9.239994 8.999020 8.474466 9.381223 10.645800 8.355454 10.586358 7.325693 9.362113 9.410922 11.834644 6.612964 7.202146 10.736564 11.858608 9.275083 5.143881 8.247159 4.300394 4.892350 2.891944 3.728245 2.454408 0.000000 2.912178 3.792270 2.269982 7.680092 2.110972 1.099538 2.183777 4.137659 4.346581 2.817321 3.301466 2.704274 3.452233 5.374278 5.699889 2.567605 4.118689 6.516162 6.651125 4.644711 3.751323 4.911205 4.465925 4.625321 5.739820 5.862030 6.338214 8.475561 0.000000 4.014248 2.511110 3.519986 9.291817 2.073085 1.104840 2.177922 4.370155 4.018943 3.409847 2.590414 3.342329 2.815165 5.761074 5.215164 3.820716 4.541770 6.649868 6.424335 4.169244 5.198783 4.876917 5.847491 6.162049 7.207813 7.461250 7.919217 10.035778 1.784595 0.000000 4.497367 3.042247 5.088614 9.831780 2.896452 2.700509 2.170708 4.525402 4.147795 3.863471 3.072975 3.440338 1.096801 5.764971 5.154172 4.731372 3.905855 6.523835 6.267104 2.175236 5.921008 3.436439 6.084564 7.204129 7.439310 8.377500 8.481846 10.287605 3.771305 2.693221 0.000000 3.060794 5.765447 7.248383 8.635642 4.242670 5.498074 5.976424 2.176166 3.451594 2.936672 4.538449 6.461215 6.358717 1.094479 3.974612 6.709937 7.229519 2.200963 3.468819 7.157070 6.800744 7.561142 6.192584 7.824094 6.734176 8.273981 7.778803 8.556369 5.632958 6.299788 6.325585 0.000000 5.766382 3.061653 8.418064 12.536478 4.244001 5.501150 6.374184 3.452404 2.176550 4.540041 2.936377 7.660411 6.156980 3.974590 1.094460 8.350420 8.570613 3.468664 2.200995 7.271393 9.276808 8.412039 9.245011 10.409445 10.330996 11.391534 11.358195 12.799654 6.170286 5.397879 5.316814 5.068977 0.000000 5.106798 7.365643 3.782389 5.926000 5.649501 4.762416 3.445776 7.094972 7.670849 5.745363 6.868831 2.175357 3.904305 7.975163 8.993325 2.704291 1.095268 9.258023 9.706531 3.433460 2.808090 2.173832 2.881005 3.838533 3.919773 4.659055 4.691311 6.499226 4.813593 5.460396 5.001096 7.824018 9.571400 0.000000 5.356099 6.357917 9.401851 11.141880 5.724449 7.173399 7.793037 3.410745 3.893388 4.791596 5.369933 8.558377 7.888322 2.180429 3.453867 8.972279 9.317447 1.095297 2.175410 8.725415 9.237850 9.407291 8.676323 10.289098 9.251837 10.793622 10.313248 10.987862 7.488398 7.716229 7.537187 2.536092 4.365904 10.037790 0.000000 6.358368 5.356631 9.869465 12.835111 5.725101 7.174724 7.946493 3.894268 3.410625 5.371553 4.790779 9.031638 7.809183 3.454179 2.180313 9.625406 9.860485 2.175563 1.095258 8.771586 10.242467 9.755768 9.921795 11.359614 10.759576 12.109577 11.833664 12.856035 7.693976 7.372727 7.143881 4.366062 2.536170 10.756265 2.491597 0.000000 5.878137 5.513065 6.148300 9.848892 5.063630 4.705994 3.452988 6.354434 6.258761 5.634180 5.449578 3.937528 2.176977 7.354528 7.184444 5.442242 3.435952 8.156925 8.081860 1.095604 6.338320 2.181850 6.247284 7.650332 7.462882 8.667460 8.586346 10.148136 5.598365 4.900768 2.504035 7.697945 7.409215 4.342778 9.034378 8.914686 0.000000 6.121226 7.285628 5.656848 8.121089 6.122987 5.469678 3.942928 7.441811 7.753863 6.389680 6.979145 3.455326 3.438934 8.326022 8.885021 4.694969 2.175858 9.391429 9.640240 2.183003 5.146526 1.095404 4.953422 6.309889 5.959522 7.120314 6.967118 8.418954 5.989215 5.951397 4.345717 8.358402 9.315795 2.503622 10.181657 10.582029 2.520131 0.000000 3.113159 6.949147 3.985221 4.652139 4.718194 4.433890 3.659321 5.395073 6.382265 4.143479 6.046326 2.725519 4.429105 5.944690 7.679418 2.771375 2.804956 7.317830 8.073831 4.495047 2.177670 3.780450 1.094425 3.440902 2.168248 3.921392 3.431930 4.957512 4.298291 5.478670 5.334068 5.530684 8.495700 2.754589 7.942682 9.139391 5.432986 4.356187 0.000000 5.577632 8.342052 2.546725 4.552636 6.426141 5.409863 5.222699 7.887814 8.589964 6.428957 7.787721 4.132208 6.510334 8.717982 9.976460 2.685979 4.726327 10.091627 10.650179 6.897427 2.170477 6.123317 3.432187 1.094837 3.926229 2.174633 3.440261 5.863555 4.574988 6.041206 7.381972 8.438389 10.611587 4.329331 10.834878 11.736662 7.977932 6.757654 4.334053 0.000000 4.878681 9.262411 5.784965 2.784834 6.938140 6.771056 6.129333 7.140184 8.345200 6.083134 8.254238 5.090369 6.898746 7.301883 9.552724 4.714696 4.960743 8.653926 9.673076 6.817604 3.447013 5.908329 2.168913 3.925181 1.093740 3.461571 2.193824 2.588737 6.441361 7.836890 7.797035 6.567669 10.483098 4.468570 9.030445 10.694140 7.671587 6.182966 2.487267 5.019406 0.000000 6.760413 10.395185 4.938186 2.555454 8.238830 7.488532 7.210105 9.211466 10.178435 7.861112 9.648625 5.993534 8.424634 9.732996 11.526376 4.693739 6.274123 11.138857 11.951880 8.624629 3.459617 7.647314 3.921166 2.183883 3.443696 1.093995 2.169053 4.020119 6.670319 8.283303 9.358293 9.186330 12.307832 5.592898 11.693973 13.028188 9.673978 8.076258 5.014943 2.537467 4.351816 0.000000 6.531273 11.157520 7.467342 2.133244 8.781166 8.706684 8.291994 8.685541 10.002823 7.776138 10.076974 7.273216 9.173918 8.593553 11.131271 6.611563 7.272591 9.881145 11.058127 9.184467 5.203572 8.283113 4.235098 5.123749 2.886064 4.096978 2.781205 1.106862 8.202743 9.775157 10.028746 7.685479 12.130865 6.710168 10.067698 12.027482 10.048107 8.538191 4.755150 6.127345 2.386614 4.513404 0.000000 8.131778 12.655383 8.383555 2.048873 10.286029 10.038905 9.543629 10.386448 11.669038 9.386346 11.632132 8.377582 10.450097 10.363445 12.842080 7.602759 8.247051 11.667982 12.824232 10.354083 6.118828 9.298967 5.364540 5.707360 3.962654 4.427491 3.326396 1.099516 9.472964 11.066425 11.379695 9.473743 13.819361 7.501634 11.868968 13.806856 11.224109 9.434910 6.052978 6.601348 3.682948 4.476787 1.804912 0.000000 7.224552 11.615991 7.584985 2.133863 9.290218 9.024454 8.326926 9.481616 10.714634 8.447058 10.625278 7.143490 9.083999 9.544699 11.905022 6.617930 6.813789 10.863697 11.956009 8.838316 5.193698 7.742499 4.219761 5.128069 2.873366 4.102288 2.777573 1.106958 8.612308 10.059264 10.041471 8.722087 12.851877 6.056800 11.134640 12.952769 9.646143 7.788669 4.750509 6.140971 2.383725 4.525350 1.810660 1.804935 0.000000 0.2730327 0.0979321 0.0824450 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= 299 299 300 300 300 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 106669 LenC2= 16582 LenP2D= 51070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.05D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 297 297 299 299 299 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1240.25237072892 -1240.38153124881 -0.129160519892 -1240.52714014624 -0.145608897426 -1239.81727947556 0.709860670679 -1240.65291752367 -0.835638048111 -1240.70530477681 -0.052387253141 -1240.70745646752 -0.002151690708 -1240.70752243206 -0.000065964546 -1240.70755330581 -0.000030873743 -1240.70756268209 -0.000009376282 -1240.70757584339 -0.000013161298 -1240.70756480584 0.000011037547 -1240.70757790699 -0.000013101147 -1240.70757839468 -0.000000487686 -1240.70757839838 -0.000000003703 -1240.70757839850 -0.000000000126 -1240.70757839863 -0.000000000131 -1240.70757839862 0.000000000013 -1240.70757840 18 1.236046414767e+03 -7.731954577979e+03 2.836060514179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76720165e+00 7.40683651e-01 -1.95980839e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 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 -0.018083964 -0.071651181 -0.016178603 0.059607685 0.044279590 0.026193126 0.021163517 -0.004075662 0.077783856 -0.004580243 -0.010947837 -0.000997424 -0.000487696 0.004089347 0.000727448 -0.004624934 -0.002418917 0.016418918 0.002212300 0.004126725 0.008156688 0.019215924 -0.000039176 0.007173073 0.006089808 -0.018731417 0.000366822 0.024173359 0.075551579 0.021046573 -0.058775434 -0.049383303 -0.024923145 -0.004711534 -0.005467603 0.001453809 -0.001487243 0.006229998 0.002746386 -0.014249384 -0.002109169 -0.005927301 -0.002551499 0.015423845 0.000517912 -0.017484919 0.002917726 -0.066495152 -0.000837176 -0.008432577 -0.004424340 -0.012688638 -0.010517739 -0.005983578 0.005064324 0.016404130 0.003792486 0.004937702 0.007258285 -0.007575544 0.005783051 0.002876453 0.003237051 0.005349734 -0.003395859 -0.008325275 0.001496690 0.010887846 -0.008077415 0.005914162 -0.003668333 0.009166291 -0.002583801 0.001528331 -0.001831146 0.001190456 0.002396844 0.001580183 0.004236735 -0.009223389 0.006385401 -0.000613708 -0.012898466 0.003518401 0.002616253 0.008168341 -0.008205509 -0.009081468 0.000046085 -0.005924901 -0.000319955 0.003515467 0.001140837 -0.000930287 -0.002619580 -0.000655355 0.001923909 0.001626502 0.000910990 -0.000686799 -0.002597603 -0.000379252 -0.002541534 0.001222668 -0.000820559 -0.001889246 0.002142559 -0.000473546 0.001905957 0.002744325 -0.002613597 0.002390402 -0.001641254 -0.003823276 0.000765715 -0.002986526 0.000177905 0.001205853 0.000704341 0.000760300 -0.004792558 0.001436950 -0.004318198 -0.001052953 -0.004096028 -0.000201208 -0.006688154 0.005778702 -0.000981648 -0.005499577 0.001923172 -0.005798990 -0.000000828 0.003621805 -0.008319496 0.077783856 0.017360988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1240.73016139317 -1240.73018733672 -0.000025943541 -1240.73018675940 0.000000577312 -1240.73018748083 -0.000000721431 -1240.73018752476 -0.000000043929 -1240.73018753635 -0.000000011590 -1240.73018753695 -0.000000000592 -1240.73018753708 -0.000000000137 -1240.73018753710 -0.000000000022 -1240.73018754 9 1.234709420597e+03 -7.642401488196e+03 2.792083279138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804591 -18.772535 -18.771369 -18.745211 -14.058692 -10.029419 -10.028123 -9.982676 -9.977042 -9.959320 -9.943704 -9.943235 -9.941383 -9.939567 -9.939529 -9.938588 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0.123255 0.126680 0.129085 0.137773 0.142186 0.142977 0.144879 0.149042 0.152112 0.160931 0.165056 0.167239 0.174326 0.177533 0.185371 0.188169 0.192563 0.197064 0.203501 0.209790 0.212434 0.215658 0.223315 0.225269 0.233055 0.238195 0.243542 0.249183 0.257115 0.260096 0.267371 0.268827 0.272554 0.282727 0.283880 0.288367 0.292294 0.293186 0.295856 0.302288 0.306619 0.311478 0.313828 0.323812 0.327841 0.334113 0.336875 0.339750 0.344569 0.347752 0.348508 0.352933 0.355000 0.356466 0.365677 0.366437 0.371039 0.372285 0.381158 0.382513 0.387793 0.393104 0.395912 0.398674 0.401958 0.408414 0.410877 0.414709 0.424537 0.425437 0.432889 0.435110 0.439172 0.441756 0.449340 0.454771 0.460495 0.465248 0.475076 0.481881 0.487404 0.500325 0.509308 0.515335 0.522140 0.528649 0.537807 0.550067 0.555267 0.566375 0.575729 0.581551 0.597210 0.600857 0.606457 0.619613 0.625356 0.630841 0.637226 0.643075 0.657137 0.661890 0.672701 0.677795 0.689663 0.696627 0.707844 0.722861 0.740862 0.752640 0.765958 0.774638 0.775895 0.792682 0.799393 0.812683 0.819344 0.825295 0.862676 0.867885 0.875171 0.886603 0.896117 0.897831 0.906033 0.915377 0.922065 0.936979 0.943706 0.952223 0.968516 0.978190 0.984547 0.992969 0.996546 1.014163 1.027155 1.033176 1.041071 1.047221 1.050997 1.075629 1.081402 1.109614 1.115153 1.122827 1.129372 1.150037 1.158218 1.166418 1.170860 1.188988 1.199543 1.215114 1.239395 1.252181 1.281562 1.303084 1.334157 1.346146 1.401119 1.435801 1.477355 1.495915 1.512553 1.671749 1.700345 1.751838 1.777330 22.239234 22.285246 22.404445 22.465578 22.503446 22.521664 22.546361 22.556572 22.558553 22.563527 22.569554 22.581071 22.602476 22.622939 22.661639 22.668149 22.674238 22.674712 22.716355 22.726084 22.766785 22.781109 22.789804 31.495807 41.532542 41.546107 41.552032 41.569228 29.116342 29.116955 29.116736 29.117071 22.044160 15.955555 15.955469 15.954714 15.956989 15.958257 15.951215 15.950989 15.956538 15.954263 15.955313 15.956232 15.956268 15.954488 15.952622 15.953834 15.955511 15.954036 15.954167 15.955748 15.953084 15.954448 15.954027 15.954251 2.388071 2.545651 2.663229 2.595023 2.182731 1.540505 1.534819 1.540956 1.541018 1.667680 1.675582 1.670947 1.644414 1.645663 1.639547 1.642376 1.956865 1.644352 1.621570 1.560290 1.496617 1.529440 1.555448 1.283488 1.373404 1.408304 1.513011 1.381051 1.338436 1.368084 1.592999 1.471877 1.328990 1.254606 1.303581 1.282390 1.662872 1.240287 1.421463 1.778183 1.512344 1.817507 1.532983 1.369755 1.687011 1.515298 1.627956 1.459421 1.287690 1.369071 1.531891 1.505388 1.406843 1.326020 1.409142 1.698854 1.483717 1.967835 1.656764 1.668148 1.249548 2.015928 1.707114 1.180297 1.503275 1.719659 2.076304 1.817013 2.296833 1.924238 1.850794 1.551822 1.375042 1.545964 1.459899 1.738306 1.844802 2.182203 1.919188 1.774201 1.200657 1.438412 1.329091 1.489037 1.410313 1.629198 1.330613 1.687180 1.530227 1.221843 1.262947 1.390194 1.340930 1.379997 1.425577 1.349560 1.441399 1.642801 1.190716 1.684556 1.434023 1.731052 1.566856 1.416686 1.671736 1.788916 1.656700 1.092146 1.349356 1.317598 1.766447 1.162921 1.311041 1.374982 1.465212 1.382973 1.773488 1.627669 1.571419 1.648644 1.607017 1.785216 1.510519 1.463851 1.574135 1.786343 1.525959 1.396468 1.520906 1.822217 1.832237 1.786202 1.629693 1.866844 2.016972 1.770135 1.598280 2.120232 1.732234 1.540615 1.801428 1.841350 1.652061 1.826604 1.835357 1.730952 1.707731 1.608449 1.722657 1.821723 1.990143 1.679744 1.782095 1.639731 2.015461 2.171198 2.007805 2.222292 2.024548 1.775428 2.035601 1.808510 2.153048 2.035106 2.121181 1.968837 1.908921 1.787340 1.891115 2.027058 2.092858 1.829674 2.359856 2.591992 2.247946 2.663245 2.188171 2.157060 2.286286 2.239925 2.450450 2.720185 2.120133 2.531050 3.043078 3.027035 2.676122 2.073783 1.940490 2.099608 2.162876 2.142791 2.502496 2.792279 2.404189 2.625754 2.708148 2.623062 2.386243 2.381840 2.480630 2.626242 2.434457 2.516251 2.459531 2.535645 2.513476 2.612519 2.708836 2.531949 2.777326 2.746253 2.863390 2.792543 2.786847 2.744084 2.895060 2.789691 2.693970 2.858058 2.799270 2.915632 3.060347 2.973458 2.924504 2.829361 2.853894 2.661994 2.828719 3.016047 2.730890 2.886906 2.849602 2.917361 2.844560 2.970345 2.767018 2.724004 2.827740 2.782538 2.916058 2.791837 2.664642 2.826843 2.799550 2.843904 2.982092 2.995602 2.805934 2.860972 2.868295 3.182630 3.181247 3.305723 5.165502 5.186613 5.214509 5.363254 57.411832 57.409587 57.406462 57.406251 57.391391 57.412301 57.410767 57.403797 57.407839 57.398996 57.406536 57.401509 57.404374 57.396870 57.398922 57.393591 57.399639 57.390095 57.397777 57.399050 57.386160 57.382706 57.385805 80.074853 105.843156 105.841905 105.842673 105.842015 1.234709420597D+03 PT7854.200S 2018-03-16T15:23:55.000+01:00 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 O O O O N 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13254 0.85912 0.97766 0.86195 1.25726 1.07920 1.03188 0.41014 0.22677 0.35855 1.13254 0.85912 0.97863 0.85660 1.10961 1.24949 1.00836 0.28252 0.38147 0.33902 1.13254 0.85915 0.97279 0.88658 1.08546 1.22517 1.05162 0.37261 0.42959 0.22502 1.13233 0.85935 0.94646 0.90051 1.14893 1.15600 1.12343 0.32827 0.36436 0.29742 1.15927 0.83092 0.82715 0.71707 0.99327 0.97350 1.10172 0.15109 0.08092 0.38842 1.17424 0.81413 0.72586 0.74876 0.84588 0.89964 0.92044 0.13830 0.16952 0.13470 1.17440 0.81382 0.75419 0.43919 0.79769 0.91543 0.86250 0.11955 -0.19548 -0.04230 1.17431 0.81377 0.75028 0.50488 0.91459 0.89459 0.81289 -0.07233 -0.12239 0.15445 1.17431 0.81377 0.75052 0.49835 0.87920 0.93519 0.80784 -0.05342 -0.15674 0.16141 1.17453 0.81387 0.79226 0.23327 0.83887 0.89827 0.75302 0.15847 0.06425 0.15976 1.17454 0.81388 0.79162 0.24319 0.88768 0.84264 0.75740 0.09828 0.16316 0.15153 1.17435 0.81374 0.75068 0.49085 0.81048 0.90615 0.88616 0.15866 -0.12215 -0.03240 1.17437 0.81398 0.75116 0.57094 0.79459 0.93895 0.88441 0.17807 0.19725 0.06759 1.17439 0.81402 0.75529 0.55832 0.90046 0.93576 0.77277 0.10531 0.13505 0.20463 1.17439 0.81402 0.75548 0.55909 0.90249 0.93337 0.77268 0.11780 0.11983 0.20519 1.17459 0.81366 0.78516 0.41028 0.75965 0.86025 0.85614 0.13850 0.13650 0.06922 1.17439 0.81396 0.75391 0.55702 0.79512 0.94438 0.87006 0.16708 0.20114 0.09002 1.17444 0.81415 0.75926 0.52449 0.91663 0.90455 0.77316 0.16306 -0.03387 0.21534 1.17444 0.81415 0.75918 0.52480 0.88810 0.93804 0.76855 0.02304 0.13082 0.19099 1.17442 0.81411 0.75576 0.54155 0.79378 0.92235 0.88579 0.20825 0.04086 0.10825 1.17432 0.81389 0.74893 0.46180 0.84557 0.89159 0.88268 0.05365 -0.08709 -0.09150 1.17441 0.81414 0.75419 0.53688 0.80078 0.91063 0.89617 0.20618 -0.01664 0.17082 1.17441 0.81387 0.75498 0.58337 0.81581 0.92268 0.86243 0.10048 0.16244 0.12934 1.17441 0.81399 0.75463 0.56250 0.82181 0.88966 0.89127 0.19067 0.07031 0.19199 1.17430 0.81410 0.74455 0.53605 0.86487 0.88450 0.89295 0.21486 0.04534 0.19948 1.17434 0.81408 0.74836 0.55875 0.83486 0.92868 0.86649 0.14550 0.17114 0.11308 1.17451 0.81398 0.77984 0.32719 0.79502 0.82447 0.89758 0.07659 0.01199 -0.02358 1.17435 0.81432 0.74882 0.68909 0.87502 0.97989 0.78031 0.15092 0.22597 0.09887 0.50683 0.19392 0.50482 0.23874 0.51505 0.23083 0.51102 0.22049 0.51085 0.21893 0.51503 0.22060 0.51430 0.24733 0.51425 0.24687 0.51559 0.25315 0.51552 0.25194 0.51304 0.22112 0.51089 0.21521 0.51522 0.24111 0.51099 0.23432 0.51130 0.26220 0.51269 0.23877 0.51151 0.26428 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 O O O O N 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 -0.195052 -0.197373 -0.240521 -0.257056 -0.223322 -0.571495 0.361011 0.174965 0.189561 0.113420 0.076084 0.163477 -0.371304 -0.356000 -0.354351 -0.003926 -0.367063 -0.211224 -0.212111 -0.245113 0.306158 -0.247555 -0.319819 -0.361233 -0.370979 -0.355291 0.322407 -0.537559 0.299250 0.256437 0.254117 0.268494 0.270211 0.264368 0.238368 0.238883 0.231255 0.232531 0.265840 0.273906 0.243669 0.254681 0.226505 0.248543 0.224203 0.00000 -1.70367601e+00 4.97719844e-01 -2.17805203e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3303 1.2651 -5.5361 7.1414 -148.1377 -138.1305 -157.1564 -7.4185 -1.8690 7.7918 -0.3295 9.6777 -9.3482 -7.4185 -1.8690 7.7918 -46.7900 9.4314 -41.4316 -128.8546 0.2044 -63.5922 -3.8340 -73.3290 -62.0993 -47.4060 -3695.9704 -11071.7898 -1592.1665 163.3934 45.6091 -120.1633 -720.7566 -19.6619 -821.6715 -2243.2529 -845.7195 -2162.6983 -237.9676 135.8334 205.3414 0 -1240.7301875 6.482E-9 6.633E-5 -0.2449763,7.1951439,-6.9501677,-5.5154515,-1.3895811,5.7930084 C01 [X(C23H17N1O4)] -1.703676 0.4977198 -2.178052 @ 0.000009899 -0.000090066 -0.000182162 0.000089954 0.000031497 0.000035213 -0.000049126 0.000021665 -0.000171393 -0.000026784 -0.000030729 -0.000021312 -0.000006149 -0.000069767 -0.000179866 0.000023669 0.000044043 0.000051349 0.000004845 -0.000021805 -0.000085426 0.000050280 0.000033041 -0.000136078 0.000037381 -0.000025557 -0.000022119 -0.000069676 0.000120502 0.000479476 -0.000158789 0.000008816 -0.000008800 -0.000009596 0.000102853 0.000006469 0.000038043 -0.000047640 -0.000055223 -0.000005901 -0.000000524 -0.000025429 -0.000016711 0.000013192 0.000010288 0.000116680 0.000059522 0.000210858 0.000044834 -0.000029875 0.000008416 0.000022656 -0.000006677 0.000017833 0.000010838 -0.000027014 -0.000002149 -0.000010956 -0.000000821 0.000036325 -0.000064795 -0.000162992 -0.000018696 -0.000037078 0.000001783 0.000030121 -0.000040131 -0.000009481 0.000002707 0.000050544 0.000085321 -0.000021952 0.000017592 -0.000016673 0.000004011 -0.000050877 0.000007966 -0.000041770 0.000050326 0.000079923 0.000035979 -0.000012328 -0.000016790 -0.000011386 -0.000015248 -0.000037446 0.000024080 -0.000010660 0.000030407 -0.000003857 0.000005207 -0.000008262 0.000007378 0.000006148 0.000018161 -0.000002709 -0.000015500 -0.000006875 -0.000012203 0.000016231 0.000022642 -0.000000065 0.000005165 -0.000007366 -0.000003004 0.000007619 -0.000004855 -0.000005871 -0.000005510 -0.000010108 0.000013068 -0.000002312 -0.000000888 0.000016994 -0.000014051 -0.000047930 0.000001139 -0.000014209 -0.000008413 -0.000011419 0.000008131 0.000004495 0.000017101 0.000010968 0.000010670 0.000000878 0.000021813 -0.000014094 -0.000004663 -0.000004233 0.000000106 -0.000004347 -0.000008203 0.000006045 0.000022218 354.25039999999973 AuxInfo=1/0/N:28,20,22,18,19,13,17,14,15,23,24,25,26,6,21,7,27,12,8,9,16,10,11,5,3,1,2,4/E:(4,5)(8,9)(10,11)(12,13)(19,20)(22,23)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1,27.1/rA:45O1O1O1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s1s5s8;s2s5s9;s7;s7;s8;s9;s3s12;s12;s14;s15s18;s13;s16;s17s20;s21;s21;s23;s24;s4s25s26;s4;s6;s6;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000270772 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C23H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.25039999999973 0 1 AuxInfo=1/0/N:28,20,22,18,19,13,17,14,15,23,24,25,26,6,21,7,27,12,8,9,16,10,11,5,3,1,2,4/E:(4,5)(8,9)(10,11)(12,13)(19,20)(22,23)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1,27.1/rA:45O1O1O1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s1s5s8;s2s5s9;s7;s7;s8;s9;s3s12;s12;s14;s15s18;s13;s16;s17s20;s21;s21;s23;s24;s4s25s26;s4;s6;s6;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18136.inp" -scrdir="/scratch/" chk=000270772-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270772 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000476 0.000081 0.076293 0.025813 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.268214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2374.8786369575 314 740 314 97 97 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 45 45 45 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 0 354.25039999999973 AuxInfo=1/0/N:28,20,22,18,19,13,17,14,15,23,24,25,26,6,21,7,27,12,8,9,16,10,11,5,3,1,2,4/E:(4,5)(8,9)(10,11)(12,13)(19,20)(22,23)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1,27.1/rA:45O1O1O1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s1s5s8;s2s5s9;s7;s7;s8;s9;s3s12;s12;s14;s15s18;s13;s16;s17s20;s21;s21;s23;s24;s4s25s26;s4;s6;s6;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709972 0.000000 4.227535 5.907841 0.000000 6.770653 11.071153 6.411219 0.000000 2.380258 2.380891 4.250679 8.737039 0.000000 2.977675 2.981408 3.015523 8.315252 1.477582 0.000000 3.310010 3.934902 3.021480 7.860741 2.486560 1.528468 0.000000 2.493255 3.589765 6.136591 9.179546 2.329390 3.763576 4.475271 0.000000 3.590306 2.493574 6.540658 10.360735 2.330223 3.765078 4.626649 1.416413 0.000000 1.256152 3.565138 4.673435 8.009640 1.424744 2.561525 3.212122 1.499846 2.366308 0.000000 3.565462 1.256529 5.513129 10.132685 1.426116 2.564919 3.550643 2.365046 1.499118 2.363706 0.000000 3.551463 5.320462 2.412240 6.650339 3.589226 2.591636 1.426202 5.341320 5.767813 3.932238 4.833114 0.000000 4.154601 3.854042 4.367907 8.883751 3.047547 2.529179 1.416242 4.773131 4.699426 3.826294 3.668433 2.449735 0.000000 3.201795 4.879977 7.233742 9.392553 3.706496 5.099856 5.706276 1.402338 2.458472 2.632065 3.705064 6.419200 5.971652 0.000000 4.880907 3.202316 7.921010 11.625419 3.707606 5.101991 5.946138 2.459435 1.402602 3.706844 2.631466 7.129688 5.850656 2.880185 0.000000 3.656479 6.025761 1.275566 5.717349 4.109241 3.050604 2.565948 5.789816 6.358408 4.291434 5.471895 1.509329 3.848149 6.795206 7.759929 0.000000 4.529518 6.335414 3.550555 6.657235 4.743041 3.880038 2.457283 6.285753 6.740968 4.976907 5.886171 1.421663 2.809070 7.256112 8.043387 2.521884 0.000000 4.590625 5.267941 8.505790 10.772516 4.686535 6.150879 6.819701 2.413436 2.798231 3.865551 4.275922 7.667923 6.913300 1.419738 2.469606 8.124216 8.482518 0.000000 5.268458 4.590911 8.802178 11.796354 4.687078 6.151853 6.919892 2.799150 2.413232 4.277574 3.864602 7.971008 6.862159 2.469891 1.419647 8.539171 8.825138 1.418010 0.000000 5.031071 5.172684 5.080775 8.894366 4.358548 3.843286 2.464427 5.827467 5.867767 4.908565 4.985415 2.841992 1.411246 6.881899 6.950033 4.347316 2.440200 7.825694 7.855224 0.000000 3.930847 7.240482 2.406038 4.229418 5.100998 4.311630 3.804553 6.349332 7.172274 4.893531 6.520301 2.591626 4.983358 7.117659 8.560615 1.490685 3.094367 8.516987 9.147595 5.265694 0.000000 5.191279 6.283881 4.750448 7.854555 5.064375 4.374322 2.847574 6.509643 6.795921 5.402918 5.960009 2.465686 2.442936 7.476972 7.977056 3.828080 1.410037 8.566932 8.786145 1.413759 4.478039 0.000000 3.663222 7.561226 3.666071 3.752738 5.296589 4.834627 4.182683 6.100927 7.098821 4.773991 6.690624 3.048404 5.144300 6.656785 8.431555 2.548633 3.211011 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7.173400 7.793038 3.410745 3.893389 4.791596 5.369932 8.558377 7.888322 2.180429 3.453866 8.972279 9.317447 1.095297 2.175410 8.725415 9.237850 9.407292 8.676323 10.289097 9.251837 10.793622 10.313248 10.987861 7.488398 7.716228 7.537187 2.536092 4.365905 10.037790 0.000000 6.358368 5.356632 9.869465 12.835111 5.725101 7.174725 7.946494 3.894269 3.410625 5.371553 4.790778 9.031638 7.809183 3.454180 2.180312 9.625407 9.860485 2.175564 1.095258 8.771586 10.242467 9.755768 9.921796 11.359613 10.759576 12.109577 11.833664 12.856035 7.693976 7.372727 7.143881 4.366062 2.536171 10.756265 2.491597 0.000000 5.878138 5.513065 6.148300 9.848892 5.063629 4.705993 3.452988 6.354435 6.258762 5.634180 5.449578 3.937528 2.176976 7.354528 7.184444 5.442242 3.435953 8.156925 8.081860 1.095604 6.338321 2.181850 6.247284 7.650332 7.462882 8.667460 8.586346 10.148136 5.598365 4.900768 2.504035 7.697945 7.409215 4.342779 9.034378 8.914687 0.000000 6.121226 7.285628 5.656849 8.121089 6.122987 5.469678 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4.096978 2.781205 1.106862 8.202743 9.775156 10.028745 7.685479 12.130865 6.710167 10.067697 12.027482 10.048107 8.538190 4.755149 6.127345 2.386615 4.513404 0.000000 8.131778 12.655382 8.383555 2.048873 10.286029 10.038905 9.543629 10.386449 11.669039 9.386347 11.632132 8.377582 10.450097 10.363445 12.842081 7.602759 8.247051 11.667983 12.824232 10.354083 6.118828 9.298967 5.364540 5.707360 3.962654 4.427491 3.326396 1.099517 9.472964 11.066426 11.379695 9.473744 13.819361 7.501634 11.868968 13.806857 11.224109 9.434910 6.052978 6.601349 3.682948 4.476788 1.804913 0.000000 7.224551 11.615990 7.584985 2.133863 9.290218 9.024453 8.326926 9.481615 10.714634 8.447058 10.625278 7.143490 9.083999 9.544698 11.905022 6.617930 6.813789 10.863696 11.956008 8.838316 5.193698 7.742498 4.219761 5.128069 2.873366 4.102288 2.777573 1.106958 8.612308 10.059264 10.041471 8.722087 12.851877 6.056800 11.134640 12.952769 9.646143 7.788668 4.750509 6.140972 2.383726 4.525350 1.810660 1.804935 0.000000 C23H17NO4 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 0 354.25039999999973 AuxInfo=1/0/N:28,20,22,18,19,13,17,14,15,23,24,25,26,6,21,7,27,12,8,9,16,10,11,5,3,1,2,4/E:(4,5)(8,9)(10,11)(12,13)(19,20)(22,23)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1,27.1/rA:45O1O1O1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s1s5s8;s2s5s9;s7;s7;s8;s9;s3s12;s12;s14;s15s18;s13;s16;s17s20;s21;s21;s23;s24;s4s25s26;s4;s6;s6;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2730327 0.0979321 0.0824450 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= 20503 NPrTT= 106669 LenC2= 16582 LenP2D= 51070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.05D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 297 299 299 299 299 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1240.27886427438 -1240.28765480417 -0.008790529790 -1238.75498049621 1.532674307961 -1240.43218421691 -1.677203720698 -1240.39635411044 0.035830106474 -1240.66122360922 -0.264869498788 -1240.72068006062 -0.059456451394 -1240.72775649757 -0.007076436952 -1240.72954079392 -0.001784296348 -1240.72984962962 -0.000308835698 -1240.72993027406 -0.000080644443 -1240.73001156612 -0.000081292058 -1240.73008358933 -0.000072023217 -1240.73009780030 -0.000014210969 -1240.73022376134 -0.000125961033 -1240.73023742928 -0.000013667945 -1240.73022856969 0.000008859590 -1240.73023889738 -0.000010327691 -1240.73023930290 -0.000000405522 -1240.73023931064 -0.000000007736 -1240.73023931248 -0.000000001835 -1240.73023931259 -0.000000000119 -1240.73023931260 -0.000000000007 -1240.73023931 23 1.234709158683e+03 -7.642401326487e+03 2.792083291534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 939524096 MDV= 939320935 LenX= 939320935 LenY= 939221898 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523328 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= 680000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 8.81D+02 1.31D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 4.22D+02 6.12D+00. 135 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.18D+00 9.57D-02. 135 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 1.04D-03 4.13D-03. 111 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 2.33D-07 3.41D-05. 20 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.83D-11 2.55D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 5.51D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 674 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.634 39.006 265.143 -5.563 18.379 200.830 698.104 145.139 518.845 9.887 86.698 433.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8132.900S 2018-03-16T15:58:04.000+01:00 -18.80459 -18.77253 -18.77137 -18.74521 -14.05866 -10.02941 -10.02812 -9.98267 -9.97705 -9.95932 -9.94371 -9.94324 -9.94138 -9.93957 -9.93953 -9.93859 -9.93826 -9.92769 -9.92194 -9.91692 -9.91561 -9.91477 -9.91446 -9.91390 -9.91289 -9.91184 -9.91141 -9.90950 -0.98845 -0.98040 -0.97073 -0.93826 -0.88864 -0.81261 -0.78942 -0.78308 -0.74092 -0.71133 -0.70914 -0.69819 -0.68770 -0.68568 -0.64979 -0.64398 -0.62073 -0.58922 -0.57770 -0.56515 -0.56130 -0.55162 -0.53977 -0.51880 -0.50306 -0.48708 -0.47544 -0.46659 -0.45298 -0.44158 -0.43696 -0.43488 -0.42248 -0.42203 -0.42082 -0.41449 -0.40608 -0.40421 -0.39492 -0.38844 -0.38571 -0.38309 -0.38004 -0.37755 -0.36559 -0.35983 -0.35760 -0.35065 -0.34634 -0.34485 -0.34105 -0.33571 -0.33124 -0.32507 -0.31674 -0.31355 -0.30843 -0.28701 -0.27954 -0.25998 -0.25798 -0.25136 -0.24439 -0.23524 -0.23164 -0.22836 -0.22495 -0.20454 -0.19476 -0.12430 -0.09254 -0.07977 -0.05130 -0.04515 -0.03913 -0.02382 0.00812 0.01325 0.03557 0.07608 0.08370 0.08727 0.09039 0.09398 0.09712 0.09876 0.10646 0.10752 0.11582 0.12325 0.12668 0.12909 0.13777 0.14219 0.14298 0.14488 0.14906 0.15210 0.16094 0.16505 0.16726 0.17432 0.17753 0.18537 0.18817 0.19256 0.19706 0.20351 0.20977 0.21247 0.21567 0.22332 0.22528 0.23304 0.23820 0.24357 0.24917 0.25712 0.26012 0.26737 0.26886 0.27257 0.28274 0.28388 0.28836 0.29231 0.29318 0.29585 0.30232 0.30661 0.31150 0.31384 0.32380 0.32785 0.33411 0.33688 0.33974 0.34457 0.34777 0.34854 0.35295 0.35501 0.35649 0.36566 0.36644 0.37104 0.37227 0.38114 0.38251 0.38776 0.39308 0.39587 0.39865 0.40194 0.40838 0.41087 0.41471 0.42453 0.42542 0.43285 0.43509 0.43920 0.44175 0.44932 0.45478 0.46052 0.46524 0.47508 0.48185 0.48741 0.50035 0.50929 0.51534 0.52213 0.52866 0.53781 0.55009 0.55529 0.56639 0.57576 0.58155 0.59721 0.60084 0.60647 0.61962 0.62538 0.63085 0.63724 0.64312 0.65714 0.66189 0.67269 0.67778 0.68968 0.69662 0.70785 0.72285 0.74088 0.75271 0.76599 0.77463 0.77590 0.79270 0.79943 0.81266 0.81935 0.82530 0.86268 0.86790 0.87519 0.88661 0.89613 0.89784 0.90604 0.91539 0.92207 0.93697 0.94369 0.95223 0.96853 0.97820 0.98454 0.99295 0.99653 1.01415 1.02713 1.03316 1.04106 1.04723 1.05098 1.07564 1.08140 1.10962 1.11515 1.12284 1.12941 1.15004 1.15824 1.16641 1.17088 1.18899 1.19954 1.21511 1.23941 1.25217 1.28157 1.30310 1.33417 1.34614 1.40112 1.43579 1.47737 1.49594 1.51259 1.67177 1.70036 1.75183 1.77733 22.23923 22.28524 22.40444 22.46558 22.50345 22.52166 22.54637 22.55657 22.55855 22.56353 22.56954 22.58107 22.60247 22.62294 22.66164 22.66815 22.67424 22.67471 22.71635 22.72607 22.76678 22.78110 22.78981 31.49584 41.53254 41.54610 41.55203 41.56922 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 O O O O N 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 -0.195084 -0.197385 -0.240518 -0.257045 -0.223355 -0.571663 0.361207 0.174917 0.189618 0.113654 0.076136 0.163820 -0.371325 -0.356047 -0.354375 -0.004045 -0.367421 -0.211274 -0.212105 -0.245110 0.306295 -0.247574 -0.320165 -0.360961 -0.371004 -0.355387 0.322354 -0.537508 0.299253 0.256468 0.254116 0.268503 0.270200 0.264379 0.238394 0.238866 0.231249 0.232528 0.265935 0.273831 0.243680 0.254721 0.226495 0.248529 0.224202 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 O N C C C C C C C C C C C C C C C C C C C C C C C -0.195084 -0.197385 -0.240518 -0.257045 -0.223355 -0.015943 0.361207 0.174917 0.189618 0.113654 0.076136 0.163820 -0.117209 -0.087544 -0.084175 -0.004045 -0.103042 0.027120 0.026761 -0.013861 0.306295 -0.015046 -0.054231 -0.087130 -0.127324 -0.100666 0.322354 0.161718 0.00000 -1.83692550e-01 1.79015374e+00 2.15797125e+00 3.64634055e+02 3.90064795e+01 2.65142634e+02 -5.56342039e+00 1.83787903e+01 2.00830021e+02 -3.0796 -0.0007 -0.0005 0.0004 4.5201 7.3262 13.4831 22.6249 32.1341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0350 22.5175 32.0914 42.0733 54.6379 60.5713 83.2840 105.2631 130.0448 132.2139 138.8450 146.6961 175.1513 196.1808 214.6621 234.6061 238.5953 257.7416 263.6821 292.3931 316.0602 334.2415 358.3289 369.7921 411.5430 415.1972 417.9435 456.0882 459.0196 468.8492 500.8127 522.2218 527.1283 564.7543 581.0951 600.7267 616.3319 630.6451 659.1696 672.2966 682.6311 688.1216 697.9191 716.3962 751.1609 756.0205 776.6369 786.4155 789.3911 794.7367 814.1304 822.4736 837.9883 854.4732 888.7549 906.8378 917.6216 942.4200 947.5721 963.4300 968.8011 974.3556 983.2217 985.8877 996.1599 1003.3365 1005.9650 1015.0826 1042.9097 1068.1956 1073.8812 1113.1276 1113.2464 1115.7836 1155.8325 1158.8559 1166.8609 1171.0706 1178.4918 1181.5424 1197.0374 1208.6340 1237.4441 1268.1869 1283.6503 1284.7546 1301.6085 1311.5640 1320.5947 1361.2547 1376.5763 1383.4685 1416.0968 1428.9209 1430.0537 1437.1670 1453.3156 1453.8383 1468.8203 1468.9404 1472.6193 1481.5383 1497.9844 1527.9225 1575.0126 1583.7722 1605.7099 1615.0148 1616.8008 1617.2822 1625.7212 1674.3359 2966.2397 3033.8552 3056.8300 3111.6779 3123.0160 3129.8118 3133.1875 3139.0251 3146.5424 3151.3373 3151.5985 3152.8145 3163.8917 3164.5398 3170.3456 3174.1431 3174.3235 6.3790 7.2815 5.3843 5.8212 3.9980 4.9913 4.6412 6.7330 8.4803 4.7242 5.0756 4.4790 7.3823 4.1415 2.2090 4.7727 2.0076 4.3934 4.2789 5.0856 6.2453 7.4947 6.0087 3.2327 3.1420 3.1350 3.7383 4.8812 3.7848 4.2375 3.8789 5.7557 4.8418 5.0051 7.3955 5.9280 5.9615 6.7613 4.8161 5.2179 5.4280 4.5270 4.8895 3.0473 3.7213 2.8276 3.1830 5.2126 2.2267 1.7499 2.9427 1.5201 4.3053 1.7323 1.4764 1.3924 5.2750 2.6421 6.3564 1.4322 1.4112 1.4129 3.7042 1.7288 1.3304 2.5286 1.3456 2.0404 2.4378 2.5404 2.7957 1.2592 1.5361 1.9194 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