Gaussian 09 GINC-KIMIK2073 CBGUSER 000156866 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 334.21769999999975 0 1 AuxInfo=1/0/N:24,26,20,18,15,16,22,23,12,13,19,21,8,25,9,14,7,17,11,10,6,5,3,2,1,4/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:47OO1O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s2s7;s3s6;s9;s9;s11;s12;s13;s4s14;s15s16;s14;s1;s17;s19;s21s22;s20;s4s5;s25;s7;s8;s8;s6;s12;s13;s15;s16;s18;s19;s20;s20;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16555.inp" -scrdir="/scratch/" chk=000156866.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000156866 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 20 21 21 22 22 23 24 24 24 25 26 26 26 10 20 10 11 17 25 25 7 11 30 8 10 27 9 28 29 12 13 14 15 31 16 32 17 19 18 33 18 34 21 35 22 36 24 37 38 23 39 23 40 41 42 43 44 26 45 46 47 1.3624 1.4311 1.2268 1.2282 1.363 1.4038 1.2239 1.4415 1.3878 1.0162 1.5359 1.5231 1.0977 1.512 1.0984 1.0985 1.3949 1.395 1.4857 1.3949 1.0865 1.3949 1.0868 1.395 1.3949 1.3949 1.0861 1.3947 1.086 1.395 1.086 1.395 1.0869 1.5139 1.0958 1.0958 1.3948 1.0867 1.3947 1.086 1.0861 1.0936 1.0951 1.095 1.5 1.093 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 17 7 7 11 6 6 6 8 8 10 7 7 7 9 9 28 8 8 12 1 1 2 3 3 6 9 9 15 9 9 16 11 11 17 12 12 18 13 13 18 4 4 14 15 15 16 14 14 22 1 1 1 24 24 37 17 17 23 19 19 23 21 21 22 20 20 20 42 42 43 4 4 5 25 25 25 45 45 46 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 20 25 11 30 30 8 10 27 10 27 27 9 28 29 28 29 29 12 13 13 2 7 7 6 14 14 15 31 31 16 32 32 17 19 19 18 33 33 18 34 34 14 21 21 16 35 35 22 36 36 24 37 38 37 38 38 23 39 39 23 40 40 22 41 41 42 43 44 43 44 44 5 26 26 45 46 47 46 47 47 115.7302 114.0462 122.5343 118.2135 119.2383 111.3237 112.3661 107.0022 112.0018 108.3399 105.4242 114.7011 109.7542 109.467 108.746 108.4893 105.2517 120.0092 119.9954 119.9954 125.2027 112.1703 122.6213 124.7716 119.241 115.9777 119.9915 120.8594 119.1485 120.0044 120.7602 119.2354 120.8812 119.1179 120.0009 120.011 119.9946 119.9944 119.9999 119.9992 120.0009 120.885 119.1238 119.9911 119.9978 119.9968 120.0054 119.9953 120.7105 119.2941 109.0105 109.4527 109.4495 109.746 109.7317 109.4358 120.0052 120.4185 119.5763 120.0079 119.9973 119.9948 119.9996 120.001 119.9994 110.9837 110.5666 110.5756 108.8769 108.8724 106.8517 125.8309 109.9588 124.2102 109.6751 109.4066 109.7244 108.642 110.6235 108.7421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 10 10 10 25 25 17 17 11 11 11 30 30 30 7 7 30 30 6 6 6 10 10 10 27 27 27 6 6 8 8 27 27 7 7 28 28 29 29 8 8 13 13 8 8 12 12 3 3 6 6 9 9 31 31 9 9 32 32 11 11 19 19 11 11 17 17 12 12 33 33 13 13 34 34 4 4 14 14 14 14 36 36 1 1 1 37 37 37 38 38 38 17 17 39 39 19 19 40 40 4 4 4 5 5 5 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 10 10 20 20 20 17 17 25 25 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 26 26 26 26 26 26 2 7 24 37 38 14 21 5 26 8 10 27 8 10 27 3 14 3 14 9 28 29 9 28 29 9 28 29 1 2 1 2 1 2 12 13 12 13 12 13 15 31 15 31 16 32 16 32 17 19 17 19 18 33 18 33 18 34 18 34 4 21 4 21 22 36 22 36 16 35 16 35 15 35 15 35 23 39 23 39 23 40 23 40 42 43 44 42 43 44 42 43 44 22 41 22 41 21 41 21 41 45 46 47 45 46 47 0.0079 179.1523 179.9946 59.951 -59.9811 -89.9318 89.996 -0.1123 179.9954 88.2449 -145.2063 -29.9568 -90.3857 36.163 151.4126 0.0099 -178.8467 178.627 -0.2296 63.9986 -58.7562 -173.8053 -62.7499 174.4954 59.4462 -178.6082 58.6371 -56.412 -4.389 174.7809 121.794 -59.0361 -120.591 58.5789 89.9992 -89.9715 -146.7044 33.3249 -32.7255 147.3038 -179.9793 0.3263 -0.0086 -179.703 179.9849 -0.1069 0.0142 179.9223 121.0249 -58.9194 -60.0514 120.0042 0.0 -179.938 179.6997 -0.2383 -0.0112 179.9812 -179.9208 0.0716 -0.0194 -179.9467 179.9244 -0.0028 179.9479 -0.2 0.0031 179.8552 0.003 -179.9876 179.941 -0.0496 0.0026 179.9931 -179.9897 0.0008 -179.9217 0.1089 0.0068 -179.9626 -0.0074 179.9647 -179.8616 0.1106 179.9285 58.9971 -59.1396 -60.209 178.8595 60.7228 60.0786 -60.8528 -178.9895 -0.0111 -179.9881 179.9586 -0.0184 0.0114 179.9884 -179.9607 0.0163 -60.1076 -179.1781 61.5995 119.998 0.9275 -118.2949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 282 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 17070 LenP2D= 52518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.42D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 68 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00293 0.00333 0.00339 0.00472 0.00624 0.00670 0.00910 0.01173 0.01386 0.01690 0.01712 0.01798 0.01998 0.02076 0.02141 0.02151 0.02156 0.02159 0.02160 0.02162 0.02166 0.02168 0.02182 0.02191 0.02216 0.02245 0.02332 0.02460 0.02686 0.03970 0.04344 0.04496 0.04629 0.04995 0.05063 0.05409 0.05606 0.05632 0.05856 0.06116 0.06336 0.06832 0.07546 0.09245 0.09945 0.11735 0.13059 0.14173 0.15234 0.15490 0.15854 0.15919 0.15943 0.15975 0.15995 0.16001 0.16003 0.16011 0.16075 0.16082 0.16147 0.16269 0.16367 0.16633 0.19607 0.21291 0.21808 0.21976 0.22011 0.22040 0.22526 0.23041 0.23219 0.23492 0.23831 0.24450 0.24619 0.25074 0.25448 0.25727 0.25869 0.27023 0.27682 0.30386 0.31141 0.31417 0.31977 0.32830 0.33508 0.33637 0.33887 0.34015 0.34186 0.34212 0.34312 0.34357 0.34439 0.34504 0.34835 0.34857 0.35116 0.35193 0.35234 0.35270 0.35274 0.35278 0.35285 0.35405 0.35571 0.36246 0.38928 0.40041 0.41280 0.42216 0.42278 0.42505 0.42768 0.45002 0.45158 0.46296 0.46394 0.46471 0.46513 0.46545 0.46688 0.47768 0.48185 0.48736 0.54391 0.57783 0.87626 0.91042 0.92400 1.00926 RFO step: Lambda=-2.29621207D-08. 1 2 0.00115738 0.00000065 0.00000051 0.00000002 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 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.63516 2.83494 2.36550 2.41444 2.71299 2.71021 2.34575 2.76252 2.60304 1.93624 2.97872 2.88719 2.09410 2.86944 2.08649 2.08760 2.68389 2.68403 2.86188 2.67145 2.07343 2.67164 2.07190 2.68861 2.68353 2.67432 2.07139 2.67444 2.07088 2.66574 2.07091 2.65963 2.06886 2.89190 2.08604 2.08206 2.66563 2.06329 2.67287 2.06868 2.06946 2.08972 2.08584 2.08282 2.85091 2.07993 2.07999 2.09101 2.03420 2.13213 2.09869 2.09337 2.09102 1.97352 1.96201 1.88697 1.92044 1.84245 1.87130 1.98685 1.84508 1.86399 1.93681 1.93754 1.88815 2.11043 2.10472 2.06795 2.15590 1.96886 2.15835 2.11859 2.10646 2.05803 2.10872 2.08076 2.09363 2.10988 2.08178 2.09141 2.21514 2.01973 2.04825 2.09716 2.09200 2.09395 2.09587 2.09182 2.09546 2.05774 2.09792 2.12604 2.08676 2.09885 2.09747 2.12256 2.03594 2.12466 1.93759 1.88698 1.80438 1.94403 1.96180 1.92305 2.08381 2.09388 2.10544 2.08949 2.09484 2.09885 2.09619 2.08448 2.10252 1.91048 1.94081 1.93386 1.88974 1.88960 1.89810 2.15472 1.90299 2.22514 1.93949 1.91224 1.89781 1.93488 1.88783 1.89041 -0.02160 3.13260 1.49368 -0.64361 -2.68227 2.37102 -0.82813 0.02614 -3.08956 1.35006 -2.74545 -0.68329 -1.77561 0.41207 2.47423 0.02335 -3.13344 -3.13415 -0.00775 1.02343 -1.10690 -3.11508 -1.18649 2.96636 0.95818 3.08294 0.95260 -1.05558 -0.10602 3.04820 2.11035 -1.01862 -2.17740 0.97682 1.59812 -1.52979 -2.60622 0.54906 -0.50577 2.64951 -3.12180 0.03306 0.00639 -3.12194 3.12127 -0.03676 -0.00696 3.11819 -2.94105 0.18823 0.21562 -2.93828 -0.00073 -3.12910 3.12751 -0.00087 0.00187 3.13428 -3.12320 0.00921 -0.06192 3.13821 3.09216 0.00911 -3.13682 -0.00326 -0.00631 3.12725 -0.00449 -3.13048 3.12387 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0.00019 0.00019 0.00018 0.00000 0.00001 0.00006 0.00007 -0.00003 -0.00004 -0.00004 -0.00005 -0.00033 -0.00027 -0.00038 -0.00041 -0.00035 -0.00045 0.00000 -0.00007 0.00000 0.00000 0.00006 0.00030 -0.00008 0.00003 0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00004 0.00009 -0.00004 -0.00011 0.00004 -0.00002 -0.00001 0.00001 0.00010 0.00003 -0.00002 0.00004 0.00007 -0.00007 -0.00006 -0.00007 0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00004 0.00003 0.00002 -0.00005 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0.00003 -0.00003 -0.00009 -0.00014 -0.00010 -0.00004 -0.00007 -0.00001 -0.00162 -0.00163 -0.00183 -0.00165 -0.00166 -0.00185 2.63516 2.83487 2.36550 2.41444 2.71305 2.71051 2.34567 2.76254 2.60305 1.93625 2.97868 2.88716 2.09409 2.86944 2.08651 2.08761 2.68390 2.68402 2.86189 2.67144 2.07343 2.67165 2.07189 2.68864 2.68355 2.67432 2.07139 2.67444 2.07089 2.66576 2.07091 2.65961 2.06887 2.89189 2.08604 2.08206 2.66562 2.06329 2.67287 2.06868 2.06946 2.08972 2.08584 2.08282 2.85089 2.07994 2.07996 2.09101 2.03421 2.13208 2.09865 2.09346 2.09098 1.97341 1.96205 1.88694 1.92043 1.84245 1.87140 1.98689 1.84506 1.86403 1.93688 1.93747 1.88809 2.11036 2.10479 2.06796 2.15588 1.96886 2.15836 2.11857 2.10647 2.05805 2.10872 2.08075 2.09364 2.10987 2.08178 2.09141 2.21518 2.01969 2.04825 2.09716 2.09201 2.09394 2.09587 2.09182 2.09546 2.05770 2.09797 2.12602 2.08676 2.09885 2.09747 2.12257 2.03590 2.12469 1.93762 1.88701 1.80440 1.94399 1.96178 1.92304 2.08381 2.09384 2.10548 2.08948 2.09487 2.09884 2.09621 2.08447 2.10251 1.91043 1.94087 1.93386 1.88976 1.88959 1.89808 2.15470 1.90283 2.22533 1.93938 1.91230 1.89784 1.93492 1.88770 1.89053 -0.02150 3.13273 1.49364 -0.64363 -2.68231 2.37074 -0.82854 0.02644 -3.08929 1.35050 -2.74507 -0.68277 -1.77588 0.41173 2.47403 0.02317 -3.13343 -3.13360 -0.00702 1.02398 -1.10644 -3.11456 -1.18590 2.96686 0.95874 3.08341 0.95298 -1.05514 -0.10599 3.04826 2.11025 -1.01867 -2.17744 0.97682 1.59884 -1.52909 -2.60544 0.54981 -0.50508 2.65018 -3.12177 0.03300 0.00644 -3.12197 3.12126 -0.03690 -0.00699 3.11803 -2.94151 0.18766 0.21499 -2.93903 -0.00076 -3.12912 3.12756 -0.00081 0.00185 3.13422 -3.12308 0.00928 -0.06226 3.13801 3.09194 0.00902 -3.13670 -0.00316 -0.00629 3.12725 -0.00451 -3.13051 3.12385 -0.00215 0.00396 3.12998 -3.12838 -0.00237 -3.08720 0.06527 -0.00561 -3.13633 0.00023 -3.14024 -3.13290 0.00982 3.05016 0.96291 -1.15034 -1.12914 3.06680 0.95355 1.03864 -1.04861 3.12132 -0.00080 -3.14029 3.12984 -0.00965 0.00344 -3.14028 -3.13928 0.00019 -0.54341 -2.68755 1.53235 2.62538 0.48124 -1.58204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000007 0.005755 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.175358e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 20 21 21 22 22 23 24 24 24 25 26 26 26 10 20 10 11 17 25 25 7 11 30 8 10 27 9 28 29 12 13 14 15 31 16 32 17 19 18 33 18 34 21 35 22 36 24 37 38 23 39 23 40 41 42 43 44 26 45 46 47 1.3945 1.5002 1.2518 1.2777 1.4357 1.4342 1.2413 1.4619 1.3775 1.0246 1.5763 1.5278 1.1082 1.5184 1.1041 1.1047 1.4203 1.4203 1.5144 1.4137 1.0972 1.4138 1.0964 1.4227 1.4201 1.4152 1.0961 1.4153 1.0959 1.4106 1.0959 1.4074 1.0948 1.5303 1.1039 1.1018 1.4106 1.0918 1.4144 1.0947 1.0951 1.1058 1.1038 1.1022 1.5086 1.1007 1.1007 1.1065 -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 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 10 17 7 7 11 6 6 6 8 8 10 7 7 7 9 9 28 8 8 12 1 1 2 3 3 6 9 9 15 9 9 16 11 11 17 12 12 18 13 13 18 4 4 14 15 15 16 14 14 22 1 1 1 24 24 37 17 17 23 19 19 23 21 21 22 20 20 20 42 42 43 4 4 5 25 25 25 45 45 46 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 20 25 11 30 30 8 10 27 10 27 27 9 28 29 28 29 29 12 13 13 2 7 7 6 14 14 15 31 31 16 32 32 17 19 19 18 33 33 18 34 34 14 21 21 16 35 35 22 36 36 24 37 38 37 38 38 23 39 39 23 40 40 22 41 41 42 43 44 43 44 44 5 26 26 45 46 47 46 47 47 116.5511 122.1618 120.2459 119.9413 119.8066 113.0744 112.4147 108.1151 110.033 105.5643 107.2177 113.8384 105.7152 106.7988 110.9709 111.013 108.1833 120.9189 120.5916 118.4851 123.5238 112.8076 123.6644 121.3865 120.6911 117.9166 120.8208 119.2187 119.9561 120.8872 119.2771 119.829 126.9181 115.7223 117.3561 120.1587 119.8626 119.9743 120.0843 119.8527 120.0609 117.8997 120.202 121.813 119.5623 120.2554 120.1762 121.6135 116.651 121.7338 111.0156 108.1162 103.3832 111.385 112.403 110.1825 119.3937 119.9704 120.6329 119.719 120.0258 120.2552 120.1027 119.4318 120.4654 109.4623 111.2003 110.802 108.2739 108.2663 108.7532 123.4565 109.0332 127.4912 111.1245 109.5636 108.7362 110.8605 108.1647 108.3126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 10 10 10 25 25 17 17 11 11 11 30 30 30 7 7 30 30 6 6 6 10 10 10 27 27 27 6 6 8 8 27 27 7 7 28 28 29 29 8 8 13 13 8 8 12 12 3 3 6 6 9 9 31 31 9 9 32 32 11 11 19 19 11 11 17 17 12 12 33 33 13 13 34 34 4 4 14 14 14 14 36 36 1 1 1 37 37 37 38 38 38 17 17 39 39 19 19 40 40 4 4 4 5 5 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 10 10 20 20 20 17 17 25 25 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 26 26 26 26 26 2 7 24 37 38 14 21 5 26 8 10 27 8 10 27 3 14 3 14 9 28 29 9 28 29 9 28 29 1 2 1 2 1 2 12 13 12 13 12 13 15 31 15 31 16 32 16 32 17 19 17 19 18 33 18 33 18 34 18 34 4 21 4 21 22 36 22 36 16 35 16 35 15 35 15 35 23 39 23 39 23 40 23 40 42 43 44 42 43 44 42 43 44 22 41 22 41 21 41 21 41 45 46 47 45 46 -1.2377 179.4845 85.5818 -36.8759 -153.6825 135.8495 -47.4484 1.4976 -177.019 77.3525 -157.3027 -39.1496 -101.735 23.6098 141.7629 1.3377 -179.5327 -179.5736 -0.444 58.6381 -63.4209 -178.4812 -67.9808 169.9601 54.8998 176.6393 54.5802 -60.4801 -6.0745 174.6489 120.9141 -58.3626 -124.7559 55.9675 91.5656 -87.6503 -149.3251 31.459 -28.9786 151.8056 -178.8658 1.894 0.3662 -178.874 178.8357 -2.106 -0.399 178.6594 -168.5098 10.7846 12.3543 -168.3513 -0.0418 -179.2843 179.1929 -0.0496 0.107 179.5807 -178.9462 0.5275 -3.5479 179.8062 177.1678 0.5219 -179.7264 -0.1866 -0.3615 179.1783 -0.2571 -179.3634 178.9845 -0.1218 0.2247 179.3318 -179.2479 -0.1408 -176.8955 3.7215 -0.3255 -179.7085 0.009 -179.9252 -179.5074 0.5583 174.7342 55.1454 -65.9345 -64.7237 175.6876 54.6076 59.4842 -60.1046 178.8155 -0.0472 -179.9237 179.3316 -0.5448 0.2023 -179.9225 -179.8635 0.0116 -31.0423 -153.8919 87.9019 150.5175 27.6678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:24,26,20,18,15,16,22,23,12,13,19,21,8,25,9,14,7,17,11,10,6,5,3,2,1,4/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:47OO1O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s2s7;s3s6;s9;s9;s11;s12;s13;s4s14;s15s16;s14;s1;s17;s19;s21s22;s20;s4s5;s25;s7;s8;s8;s6;s12;s13;s15;s16;s18;s19;s20;s20;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299578 0.000000 4.673785 5.109390 0.000000 3.778390 5.615018 3.768222 0.000000 5.520440 6.829669 3.904328 2.340912 0.000000 2.588595 3.613437 2.319227 3.001144 4.415892 0.000000 2.396222 2.416428 2.870966 4.171640 5.355624 1.441527 0.000000 3.512587 3.032776 3.509207 5.447007 6.661498 2.459076 1.535865 0.000000 3.691428 3.633413 4.580033 5.865687 7.467433 3.052714 2.566279 1.511982 0.000000 1.362401 1.226767 4.228066 4.488788 5.879015 2.463448 1.523052 2.535994 3.098850 0.000000 3.855944 4.774924 1.228238 2.859069 3.679096 1.387806 2.481093 3.294848 4.057511 3.703801 0.000000 3.858241 3.506020 5.825344 6.720127 8.452847 4.092071 3.396570 2.518236 1.394906 3.321742 5.267206 0.000000 4.421907 4.879073 4.691395 5.832362 7.521575 3.303005 3.396195 2.518120 1.394975 4.134845 4.044061 2.416052 0.000000 4.624127 5.995711 2.344884 2.399066 3.325329 2.437095 3.797871 4.550863 4.988469 4.831954 1.485662 6.190749 4.614300 0.000000 4.698157 4.689003 6.922640 7.451421 9.378113 5.075525 4.629820 3.801412 2.415950 4.467586 6.238028 1.394913 2.789573 6.940552 0.000000 5.171173 5.787921 5.999960 6.662044 8.548426 4.464020 4.629656 3.801430 2.416151 5.101273 5.246536 2.789870 1.394895 5.580369 2.415838 0.000000 4.571730 6.312404 3.428349 1.362961 2.687459 3.064627 4.447537 5.457038 5.794604 5.122879 2.506098 6.831233 5.476109 1.394965 7.494219 6.283989 0.000000 5.291558 5.708828 6.996856 7.425357 9.421377 5.229987 5.136545 4.301827 2.789845 5.239663 6.229369 2.416144 2.415898 6.676810 1.394855 1.394745 7.250914 0.000000 5.836752 7.103567 2.987826 3.667297 4.315804 3.499681 4.777562 5.180523 5.480977 5.961986 2.483903 6.774185 4.810859 1.394898 7.405339 5.665427 2.416103 6.924153 0.000000 1.431150 2.706150 6.050380 4.693922 6.414218 4.014875 3.719360 4.717332 4.742947 2.365855 5.249888 4.533363 5.537156 5.924602 5.174287 6.073120 5.666751 5.910944 7.163150 0.000000 5.753775 7.632739 4.630077 2.377942 3.310122 4.376470 5.791347 6.706422 6.886686 6.429565 3.783754 7.910170 6.366772 2.416108 8.415659 6.985137 1.395041 7.995953 2.789766 6.733175 0.000000 6.802254 8.298838 4.314060 4.152639 4.728539 4.691325 6.048405 6.483389 6.624948 7.116096 3.769049 7.860914 5.804547 2.416043 8.336576 6.434375 2.789788 7.700874 1.394974 8.033133 2.415794 0.000000 6.766870 8.530522 4.986546 3.653478 4.304022 5.045935 6.476136 7.148639 7.251384 7.316834 4.275396 8.374652 6.510651 2.789850 8.802911 7.053311 2.416144 8.203650 2.416040 7.845051 1.394808 1.394717 0.000000 2.398209 4.195792 6.734649 4.501989 6.407811 4.659589 4.781426 5.824822 5.667278 3.660205 5.771320 5.514852 6.176327 6.088818 5.894067 6.517271 5.521787 6.385229 7.305324 1.513852 6.340605 7.942137 7.516447 0.000000 4.475612 5.995494 3.951288 1.403753 1.223885 3.789510 4.723799 6.119322 6.799672 5.015453 3.422369 7.659752 6.921152 3.178168 8.530785 7.874495 2.321075 8.628038 4.402934 5.279577 3.156080 4.894624 4.386951 5.193391 0.000000 4.242973 5.666597 4.921481 2.378681 2.410878 4.408323 5.016597 6.529070 7.221013 4.877381 4.417958 7.860946 7.567240 4.473220 8.750208 8.487476 3.626782 9.038152 5.785218 4.682433 4.445114 6.330197 5.763442 4.559485 1.500027 0.000000 3.081435 2.679477 2.521537 4.381851 5.076890 2.051438 1.097720 2.150547 3.485677 2.100951 2.576258 4.308309 4.322135 4.023550 5.612754 5.623459 4.706437 6.167184 5.018819 4.299068 6.092047 6.336402 6.790561 5.415019 4.613492 4.870749 0.000000 4.392820 4.023503 3.044081 5.644164 6.626712 2.709818 2.169285 1.098423 2.135438 3.479663 3.082524 3.347897 2.647123 4.307898 4.505796 4.012729 5.424737 4.769629 4.700504 5.687024 6.620747 6.041651 6.882629 6.714337 6.268158 6.883038 2.471233 0.000000 3.983184 2.800800 4.228515 6.311562 7.389584 3.395206 2.165668 1.098501 2.132191 2.773682 4.208074 2.640156 3.347443 5.552075 4.006591 4.504212 6.435401 4.765673 6.204647 4.996262 7.725029 7.533849 8.206549 6.276329 6.855932 7.111450 2.452542 1.745871 0.000000 2.286371 3.864231 3.205199 2.762096 4.639423 1.016201 2.120315 3.003109 3.125880 2.647010 2.082393 4.006638 3.190685 2.574345 4.769075 4.107712 2.873908 4.811948 3.627436 3.625132 4.052552 4.617483 4.791040 4.016033 3.839323 4.403322 2.930081 3.399104 3.968412 0.000000 3.817253 2.884854 6.126769 7.061519 8.677394 4.455249 3.465309 2.734468 2.163549 3.082254 5.675491 1.086482 3.406368 6.746826 2.145365 3.876255 7.339349 3.394872 7.460593 4.298087 8.506129 8.610896 9.082651 5.477208 7.862305 7.889353 4.222576 3.689845 2.463371 4.478781 0.000000 4.782493 5.371520 4.027455 5.470234 6.977216 3.066978 3.461586 2.732649 2.162869 4.505443 3.442500 3.406048 1.086841 3.883048 3.876344 2.146580 4.904074 3.395600 3.876570 6.040248 5.742009 4.893800 5.737649 6.615416 6.521844 7.354686 4.244852 2.471527 3.690899 3.090088 4.313411 0.000000 5.222019 5.048943 7.888225 8.253229 10.216824 5.979669 5.431598 4.670936 3.400147 5.028668 7.204794 2.154076 3.875640 7.927860 1.086067 3.400005 8.400689 2.154022 8.449383 5.429315 9.318462 9.362336 9.766011 6.134603 9.310065 9.396941 6.380219 5.448555 4.706225 5.643578 2.467072 4.962404 0.000000 5.963720 6.779751 6.404088 6.949159 8.827146 5.037445 5.430982 4.670800 3.400263 6.005610 5.625919 3.875855 2.154041 5.705562 3.399990 1.085985 6.395699 2.153924 5.562157 6.888439 6.902114 6.137814 6.784108 7.168050 8.216860 8.957414 6.396633 4.713324 5.447986 4.626277 4.962232 2.468698 4.296866 0.000000 6.148711 6.659428 8.003668 8.210836 10.286943 6.211578 6.188804 5.387876 3.875894 6.213952 7.191198 3.400275 3.400135 7.513884 2.154032 2.154025 8.011477 1.086049 7.689278 6.632788 8.635670 8.337635 8.788748 6.953475 9.467636 9.869240 7.233288 5.834351 5.830273 5.707525 4.289316 4.290411 2.480768 2.480865 0.000000 6.227738 7.198006 2.888711 4.556710 5.089404 3.722351 4.794037 4.908678 5.250897 6.135607 2.697523 6.611718 4.542513 2.162352 7.274442 5.462610 3.405849 6.780943 1.086932 7.616003 3.876635 2.147358 3.396192 7.927200 5.230201 6.568217 4.988969 4.234701 5.881871 4.021649 7.315100 3.505284 8.348507 5.352403 7.573575 0.000000 2.072044 2.680655 6.664866 5.638459 7.426004 4.552495 4.060170 4.741473 4.546092 2.646540 5.883952 4.023726 5.428354 6.627241 4.529415 5.813149 6.496644 5.414517 7.778297 1.095753 7.554904 8.681536 8.582400 2.147854 6.309531 5.770637 4.738038 5.792770 4.887792 4.155755 3.685404 6.103728 4.609440 6.697396 6.074072 8.136853 0.000000 2.072047 2.680936 6.267948 5.004695 6.395610 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1.277668 3.005746 4.901378 1.377470 2.462333 3.233506 3.895891 3.743018 0.000000 3.862961 3.630500 5.590567 5.339579 6.111151 4.115944 3.461806 2.557145 1.420255 3.392783 5.149542 0.000000 4.483295 4.977980 4.306584 4.046445 4.501910 3.307339 3.422552 2.553063 1.420325 4.197759 3.809203 2.441023 0.000000 4.786760 6.114918 2.429238 2.448846 4.109928 2.478771 3.838489 4.583040 4.929375 4.929067 1.514439 6.150095 4.476870 0.000000 4.703764 4.843666 6.659802 5.674974 5.920759 5.081624 4.697226 3.858413 2.464337 4.557200 6.083587 1.413668 2.822169 6.851389 0.000000 5.226196 5.923354 5.623512 4.476986 4.235809 4.450888 4.668628 3.856326 2.465299 5.185762 4.998095 2.823676 1.413770 5.396885 2.445815 0.000000 4.782246 6.529359 3.752061 1.435651 2.888485 3.025624 4.483693 5.232508 5.216707 5.282132 2.627972 6.260149 4.600950 1.422749 6.711618 5.195131 0.000000 5.324302 5.870595 6.677963 5.289434 5.033558 5.224426 5.197831 4.370632 2.852332 5.338614 6.023657 2.451820 2.451048 6.528726 1.415191 1.415255 6.241787 0.000000 6.100228 7.264432 2.797640 3.734112 5.070405 3.724625 4.941377 5.609546 6.094108 6.137637 2.485331 7.394655 5.579559 1.420064 8.124709 6.512800 2.428502 7.740639 0.000000 1.500183 2.772596 6.255708 4.880510 6.568026 4.125005 3.824320 4.805837 4.836873 2.462776 5.438259 4.583511 5.673486 6.172274 5.224956 6.204911 6.009000 6.005635 7.481107 0.000000 6.052721 7.905350 4.898986 2.467503 2.968654 4.430447 5.890465 6.611323 6.519636 6.655435 3.907409 7.537587 5.753155 2.475905 7.852676 6.156312 1.410647 7.225764 2.819632 7.168265 0.000000 7.144970 8.523941 4.201784 4.246905 5.126817 4.933787 6.244494 6.911186 7.241529 7.354692 3.807011 8.506191 6.563098 2.468340 9.094983 7.306197 2.812359 8.559255 1.407416 8.447540 2.447798 0.000000 7.122461 8.803491 5.074495 3.751926 4.218749 5.216085 6.642754 7.340747 7.424028 7.575238 4.362913 8.567815 6.637048 2.853054 8.973451 7.148923 2.435765 8.329770 2.440319 8.308122 1.410589 1.414423 0.000000 2.497815 3.331260 7.142460 5.454839 6.691098 4.939132 4.555762 5.109865 4.742419 3.234721 6.308270 4.076112 5.571814 7.033454 4.391411 5.808839 6.740841 5.278217 8.414769 1.530327 7.878727 9.359294 9.120308 0.000000 4.449765 6.440531 5.432920 1.434181 1.241319 3.805515 4.959947 5.418515 4.745626 5.272612 4.215331 5.323678 4.031290 3.667827 5.290023 3.983649 2.511974 4.662581 4.863020 5.336494 3.069043 5.182944 4.439463 5.538238 0.000000 3.837873 5.844277 6.123236 2.396678 2.469099 4.099140 4.919469 5.348100 4.502748 4.817417 4.920079 4.681650 4.094658 4.749911 4.491731 3.874627 3.769753 4.087838 6.075040 4.403097 4.483243 6.552666 5.872554 4.309685 1.508636 0.000000 3.172822 2.733614 2.497196 4.789572 6.813348 2.091034 1.108151 2.156386 3.495076 2.136490 2.613952 4.383450 4.318605 4.081839 5.691855 5.642265 4.979275 6.226368 4.945590 4.454317 6.342908 6.312289 6.908794 5.358697 5.855467 5.930190 0.000000 4.423153 4.003628 2.679083 5.018207 6.382343 2.766461 2.155577 1.104124 2.173664 3.456632 2.964578 3.419900 2.712571 4.299927 4.602431 4.103873 5.155336 4.879587 5.111509 5.772813 6.471133 6.430859 7.017120 6.165280 5.707782 5.904710 2.382137 0.000000 3.937075 2.714891 4.046289 5.812750 7.280185 3.444463 2.170609 1.104712 2.174638 2.698933 4.172900 2.709640 3.425881 5.593454 4.103472 4.609466 6.284772 4.883478 6.568938 4.980479 7.675867 7.907523 8.391494 5.211710 6.416379 6.194153 2.440131 1.789061 0.000000 2.249634 3.898998 3.230045 1.934064 4.039508 1.024615 2.163807 3.182533 3.307243 2.649034 2.085755 4.144451 3.406772 2.634400 4.897507 4.290098 2.662054 4.962363 4.021022 3.651931 4.029609 5.035232 5.036394 4.409642 2.972112 3.162052 2.956155 3.584078 4.085695 0.000000 3.810100 3.004821 5.954161 6.018544 7.021323 4.494485 3.538680 2.757985 2.177698 3.147605 5.610920 1.097211 3.435100 6.752461 2.179762 3.920808 6.953235 3.445229 7.989796 4.317961 8.282780 9.172803 9.301041 3.791492 6.132394 5.387274 4.319492 3.739722 2.495839 4.592921 0.000000 4.873446 5.447418 3.587720 3.829707 4.352947 3.089861 3.472458 2.752014 2.177733 4.559963 3.185992 3.434703 1.096404 3.741895 3.918448 2.177817 4.041101 3.443071 4.689074 6.209400 5.144264 5.665951 5.859998 6.329313 4.016149 4.459122 4.203912 2.504763 3.747718 3.348612 4.340626 0.000000 5.223152 5.220605 7.660069 6.539363 6.724914 5.995372 5.512927 4.733708 3.454061 5.130026 7.076935 2.177862 3.918217 7.858580 1.096130 3.440306 7.663086 2.180435 9.160892 5.458171 8.785926 10.124717 9.955738 4.370284 6.079555 5.091253 6.483170 5.550383 4.802882 5.758599 2.507334 5.014423 0.000000 6.038731 6.920652 6.001676 4.593659 3.842907 5.022386 5.467291 4.729588 3.454475 6.097126 5.354080 3.919491 2.177626 5.481557 3.440653 1.095863 5.155612 2.181202 6.475773 7.047084 5.907323 7.092691 6.838969 6.690956 3.922738 4.087575 6.403534 4.804420 5.558666 4.817171 5.016581 2.504640 4.348529 0.000000 6.189936 6.840200 7.685743 5.934676 5.284980 6.207278 6.258612 5.466506 3.948178 6.327422 6.982729 3.445793 3.444746 7.351563 2.183245 2.182453 6.918829 1.095880 8.546742 6.734225 7.768639 9.254787 8.903640 5.858843 5.083325 4.443597 7.302215 5.954710 5.959170 5.853993 4.351519 4.348751 2.514999 2.515051 0.000000 6.427874 7.264121 2.377159 4.592389 6.030865 3.955811 4.934053 5.528754 6.234388 6.240791 2.597250 7.587234 5.851768 2.147061 8.448431 6.928902 3.406707 8.163931 1.094794 7.846205 3.913927 2.190951 3.445230 8.827385 5.764660 6.883786 4.720301 4.890662 6.388831 4.488922 8.102484 4.919491 9.493938 6.968289 9.038133 0.000000 2.121080 2.459440 6.520964 5.755855 7.580487 4.608272 4.050430 5.067395 5.346856 2.578334 5.871043 5.077605 6.348878 6.749605 5.874640 7.004661 6.762579 6.795957 7.980330 1.103885 7.957065 9.020532 9.007951 2.189159 6.343582 5.482830 4.448824 6.029912 5.038183 4.334907 4.600729 6.857909 6.052878 7.903592 7.573513 8.223191 0.000000 2.056605 3.764124 6.589244 4.688919 6.367274 4.442024 4.460183 5.590726 5.593699 3.280117 5.654959 5.449003 6.245121 6.150211 5.973631 6.708946 5.817676 6.584631 7.427424 1.101779 6.833515 8.255754 7.991881 2.200231 5.144809 4.253316 5.058433 6.478658 5.894454 3.808502 5.310795 6.693152 6.230525 7.439542 7.240712 7.894767 1.808788 0.000000 6.370718 8.390337 5.871718 2.695395 2.543512 5.104142 6.545698 7.251200 6.977942 7.142709 4.796291 7.856233 6.162492 3.459232 8.002511 6.344057 2.172761 7.300340 3.911413 7.333221 1.091848 3.441185 2.179775 7.925957 2.847012 4.214538 7.107872 7.218863 8.314857 4.523422 8.632636 5.686314 8.866959 6.022706 7.712807 5.005559 8.206012 6.899896 0.000000 8.140927 9.411465 4.825640 5.341485 6.128217 5.874065 7.112251 7.741182 8.154211 8.278075 4.658028 9.460213 7.472670 3.455554 10.080633 8.240074 3.907048 9.531857 2.172805 9.452078 3.440742 1.094699 2.181572 10.404944 6.256619 7.641933 7.066527 7.164621 8.701175 6.060004 10.114211 6.517935 11.126038 7.987043 10.227681 2.531096 9.974664 9.261934 4.348816 0.000000 8.104601 9.858374 6.140952 4.633330 4.735399 6.292981 7.727760 8.415634 8.440711 8.624225 5.457705 9.557745 7.587372 3.948149 9.883507 7.989573 3.426367 9.161342 3.436190 9.228015 2.169602 2.184159 1.095111 10.018290 5.136743 6.582111 7.998720 8.085315 9.473785 6.060843 10.319717 6.816228 10.849688 7.581678 9.655139 4.359993 9.953199 8.838634 2.505106 2.521231 0.000000 3.448768 4.148050 8.183662 6.341415 7.491254 5.979845 5.600383 6.183221 5.816931 4.211266 7.339361 5.051608 6.639013 8.013104 5.238220 6.784655 7.651925 6.140125 9.385890 2.166209 8.719736 10.284200 9.983754 1.105833 6.358847 5.049708 6.339941 7.248105 6.213984 5.415791 4.688744 7.417030 5.037634 7.641541 6.603308 9.821387 2.554285 2.534250 8.688407 11.331504 10.840728 0.000000 2.731558 4.001090 7.106983 4.882360 5.816742 4.831451 4.698905 5.143355 4.502933 3.628798 6.160251 3.861338 5.086136 6.717914 3.898098 5.116127 6.252511 4.563829 8.130576 2.186760 7.312756 8.980811 8.619065 1.103780 4.727352 3.383470 5.639631 6.145513 5.428810 4.158241 3.866282 5.870042 3.929724 5.910176 5.044176 8.646302 3.108589 2.563460 7.260368 10.054618 9.472284 1.790714 0.000000 2.810042 2.859122 7.093211 5.947180 7.163764 5.032791 4.370057 4.650196 4.287045 3.060633 6.405027 3.427085 5.299734 7.308820 3.848959 5.584770 7.172897 4.955373 8.674802 2.180536 8.399146 9.719983 9.596012 1.102183 6.046846 4.874592 5.148189 5.747243 4.567125 4.686936 2.928086 6.136063 3.742783 6.564666 5.595723 8.985977 2.508705 3.111459 8.533908 10.745784 10.544058 1.789335 1.793146 0.000000 3.114711 5.297180 6.070134 2.477538 3.296155 3.891382 4.638131 5.338818 4.719190 4.293220 4.852971 4.842706 4.605776 4.792319 4.861421 4.624769 3.899412 4.753304 6.146957 3.511623 4.699700 6.694290 6.075696 3.620018 2.164318 1.100650 5.588670 5.994320 6.102749 2.888313 5.356786 4.974178 5.385578 4.997236 5.209198 6.916142 4.592596 3.217245 4.493588 7.785829 6.820933 4.307338 2.825987 4.348485 0.000000 4.772808 6.763482 7.190047 3.307219 2.677225 5.198931 5.993448 6.347083 5.374624 5.806668 5.983587 5.389581 4.889524 5.700361 4.942210 4.390132 4.593496 4.417261 6.965699 5.110074 5.067098 7.299177 6.465216 4.807556 2.144655 1.100682 7.017248 6.914435 7.161118 4.258897 6.105689 5.306700 5.391559 4.458119 4.508178 7.831549 6.212483 4.872854 4.581889 8.372041 7.043982 5.379993 3.778420 5.425784 1.812656 0.000000 3.643084 5.326562 5.913922 2.875639 2.991602 3.895330 4.471479 4.624284 3.590784 4.388875 4.821636 3.654739 3.232123 4.928053 3.393213 2.932214 4.191848 3.021163 6.289955 4.287581 5.092190 6.931786 6.418145 3.980305 2.138403 1.106512 5.550374 5.237410 5.419273 3.109002 4.426822 3.799433 4.039479 3.332952 3.473449 6.981987 5.325486 4.415750 4.979439 8.011392 7.207342 4.827685 3.049055 4.316019 1.787498 1.789193 0.000000 0.2811527 0.1541431 0.1404617 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= 296 296 296 296 296 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 17301 LenP2D= 53624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.58D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 293 294 295 295 295 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1203.50359898135 -1203.24326475980 0.260334221549 -1203.78879342420 -0.545528664401 -1203.89277659334 -0.103983169139 -1204.06654122205 -0.173764628708 -1204.07680739306 -0.010266171013 -1204.07736354433 -0.000556151261 -1204.07758174587 -0.000218201542 -1204.07760995326 -0.000028207387 -1204.07778102932 -0.000171076069 -1204.07778750888 -0.000006479554 -1204.07778378200 0.000003726874 -1204.07778861468 -0.000004832675 -1204.07778882666 -0.000000211980 -1204.07778883486 -0.000000008201 -1204.07778883512 -0.000000000259 -1204.07778883530 -0.000000000184 -1204.07778883530 0.000000000005 -1204.07778884 18 1.199942232705e+03 -7.538166349808e+03 2.770580902638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 402653184 MDV= 402465451 LenX= 402465451 LenY= 402373806 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. 5.54968113e-01 2.25736936e-01 -2.34508128e+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 46 47 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013264114 -0.016153651 -0.003476386 0.026196026 0.023572548 0.011502957 0.001476018 0.000652713 0.061797255 0.007925428 0.033451353 -0.004521131 -0.018296028 -0.019421158 0.013546777 -0.013883089 -0.007963686 -0.005179752 -0.004709207 0.002651021 0.002266802 0.015990374 -0.006360086 0.009011780 -0.012701888 0.009498372 0.016133776 -0.016315639 -0.026698720 0.009041066 0.010568738 0.005131714 -0.041694171 0.008916232 0.007739784 -0.001654362 -0.006846688 -0.008215511 -0.002327961 0.011998820 0.004665160 -0.003528940 0.009118041 0.005249033 -0.004186638 -0.004227510 -0.009588902 -0.005319573 -0.008705222 -0.044453958 -0.008770535 0.006574486 -0.005427462 -0.010959877 -0.000084858 -0.009864492 0.003687116 0.007858879 0.024241462 -0.020996786 -0.006400830 0.003203845 -0.008638507 -0.001178278 -0.011542379 0.002672877 -0.006072595 -0.002999755 -0.007209973 -0.006240008 -0.007250804 -0.001164235 0.007773555 0.035056228 -0.003409622 -0.001844693 0.002367610 0.002497387 -0.001529954 0.000097566 0.008001842 -0.007723740 -0.000054006 0.002001527 0.001331948 0.005971416 0.002815192 -0.001025203 0.001619440 -0.004384730 0.000653433 0.005333440 0.004782385 -0.005178007 -0.001580609 0.004026716 0.005842389 0.002762557 -0.002153090 -0.002089388 -0.005826202 -0.002946760 0.003490684 -0.002902684 -0.005164025 0.003300774 -0.000017946 0.005311320 0.007089060 0.001262103 0.003178515 0.002648857 0.004895928 0.005842153 -0.002009593 0.005490168 -0.002893907 -0.001089397 -0.006115051 0.000688221 -0.004236896 -0.002030838 -0.004078532 0.002672156 0.005181867 -0.002588059 -0.006329324 0.002061085 0.000196504 0.002299302 -0.004154908 -0.004474672 0.007700279 0.001931422 -0.002643529 -0.002894719 0.001538871 0.002506659 0.003451391 0.002996105 -0.007143077 0.061797255 0.011577459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1204.11278896301 -1204.11280058057 -0.000011617565 -1204.11280014690 0.000000433678 -1204.11280064584 -0.000000498939 -1204.11280065271 -0.000000006877 -1204.11280065698 -0.000000004272 -1204.11280065723 -0.000000000249 -1204.11280065721 0.000000000027 -1204.11280066 8 1.198273147951e+03 -7.586055058649e+03 2.795611573429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 402653184 MDV= 402465451 LenX= 402465451 LenY= 402373806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.15914 0.83106 0.82125 0.74293 0.99132 1.05165 1.07844 0.20019 0.23903 0.31013 1.17433 0.81404 0.73179 0.62072 0.80537 0.85775 0.94445 0.00962 0.04154 0.17433 1.17426 0.81411 0.72110 0.71268 0.88744 0.91155 0.87794 0.18396 0.23648 0.08998 1.17441 0.81398 0.75589 0.39646 0.83747 0.83909 0.90022 -0.02391 -0.02556 -0.15117 1.17465 0.81380 0.80459 0.27695 0.79926 0.88963 0.74095 0.09096 0.05998 0.12271 1.17450 0.81396 0.78632 0.26194 0.86995 0.81066 0.81652 0.09123 0.10940 0.11614 1.17440 0.81402 0.75229 0.56222 0.84345 0.84356 0.92364 0.19756 0.20063 0.08764 1.17440 0.81401 0.75287 0.56112 0.84142 0.84886 0.91828 0.21823 0.21212 0.05233 1.17433 0.81382 0.74878 0.50886 0.88303 0.85463 0.87498 0.00649 0.09715 -0.03531 1.17442 0.81414 0.75501 0.52207 0.84275 0.84374 0.91667 0.18672 0.17656 -0.00031 1.17442 0.81413 0.75455 0.53163 0.83785 0.84404 0.92251 0.15030 0.16857 0.04870 1.17445 0.81382 0.76898 0.35497 0.86627 0.78195 0.87704 0.01252 0.06461 -0.02747 1.17442 0.81417 0.75378 0.54191 0.83203 0.83466 0.93651 0.11639 0.10745 0.14762 1.17440 0.81399 0.75595 0.56683 0.88975 0.81208 0.90355 0.03795 0.16700 0.19620 1.17445 0.81417 0.75158 0.60743 0.95151 0.66940 0.94918 0.15033 0.07343 0.11923 1.17435 0.81406 0.75406 0.52269 0.87326 0.84464 0.90945 0.05969 0.18471 0.18177 1.17440 0.81414 0.75375 0.53856 0.89790 0.83862 0.87510 0.08317 0.19905 0.06852 1.17443 0.81412 0.75808 0.53190 0.90855 0.81777 0.87265 0.15422 0.13074 0.05442 1.17422 0.81438 0.72678 0.68610 0.90652 0.92795 0.88569 0.18424 0.20436 0.15137 1.17475 0.81398 0.81594 0.23884 0.78973 0.84697 0.76659 0.10661 0.08427 0.09171 1.17415 0.81428 0.72478 0.73898 0.91206 0.88873 0.95167 0.19043 0.17152 0.20271 0.50286 0.19723 0.50884 0.22472 0.51004 0.24123 0.47489 0.11383 0.51470 0.24020 0.51513 0.23763 0.51600 0.25590 0.51486 0.24709 0.51560 0.25150 0.50763 0.20749 0.51016 0.24617 0.51575 0.26218 0.51122 0.22357 0.51493 0.24885 0.51480 0.24982 0.50658 0.27240 0.50953 0.26011 0.50855 0.24022 0.50501 0.24352 0.50431 0.24798 0.49727 0.21702 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O 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 H H H H H H H H H H H H H H H H H H H H H -0.289229 -0.239004 -0.292408 -0.364987 -0.195707 -0.425135 -0.173942 -0.609482 0.483121 0.226529 0.149384 -0.399405 -0.393628 0.073252 -0.231767 -0.246681 0.312855 -0.258926 -0.317694 -0.260718 -0.318684 -0.243231 -0.216892 -0.661605 0.270625 -0.769313 0.299910 0.266441 0.248733 0.411278 0.245094 0.247244 0.228097 0.238046 0.232896 0.284884 0.243666 0.222064 0.265209 0.236215 0.235381 0.221014 0.230366 0.251236 0.251475 0.247714 0.285713 0.00000 -4.39000549e-01 1.48663743e+00 -1.21032261e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1158 3.7787 -3.0763 4.9987 -144.5928 -141.9589 -160.2461 5.3684 -8.5536 -6.0457 4.3398 6.9737 -11.3135 5.3684 -8.5536 -6.0457 -89.4796 84.4285 11.0974 -19.5877 -25.5739 -0.3506 15.3629 26.6166 1.5834 -2.2467 -5440.6627 -2853.7467 -2895.6843 -671.2860 165.9927 -860.7860 31.1101 46.2205 29.6254 -1414.3879 -1456.1844 -1029.6705 -137.7057 -11.7218 -373.0454 0 -1204.1128007 8.875E-9 1.257E-5 3.2265527,5.1847558,-8.4113085,3.9912755,-6.3594238,-4.4948303 C01 [X(C20H21N1O5)] -0.4390005 1.4866374 -1.2103226 @ -0.000000521 0.000015764 -0.000000931 0.000000496 0.000007033 -0.000004064 0.000002803 0.000007190 -0.000001550 -0.000007145 0.000027294 0.000073546 0.000006872 0.000015573 0.000021973 0.000022489 -0.000010467 -0.000014114 0.000000381 0.000013372 0.000012102 -0.000003555 0.000008882 -0.000004369 -0.000004838 -0.000004075 -0.000003663 0.000003045 -0.000006601 -0.000000661 -0.000002318 -0.000003257 0.000015380 0.000006549 -0.000001733 -0.000001773 -0.000005522 0.000007440 0.000003265 0.000008171 0.000001769 0.000006695 -0.000002084 0.000000846 -0.000000103 0.000000395 0.000002010 -0.000000622 -0.000009746 -0.000012017 -0.000016551 0.000000654 -0.000000346 -0.000002305 -0.000002296 -0.000001777 0.000002016 -0.000002611 -0.000011956 0.000000518 -0.000026673 -0.000004228 0.000004481 0.000001885 -0.000003341 0.000004540 0.000010341 -0.000005611 0.000011050 -0.000004174 -0.000000674 -0.000000550 0.000006366 -0.000020871 -0.000099417 0.000000592 -0.000011122 -0.000006724 0.000000841 -0.000002270 -0.000003801 0.000003057 -0.000000698 0.000004688 0.000002544 0.000001306 -0.000002392 -0.000008875 -0.000002066 0.000001810 -0.000001027 0.000002328 -0.000002072 0.000004854 -0.000001602 0.000000358 -0.000000766 -0.000000010 -0.000002524 -0.000000073 -0.000004164 -0.000000408 -0.000002013 0.000000495 -0.000001252 0.000005731 -0.000000646 0.000002396 0.000000244 0.000003951 -0.000005074 -0.000001436 -0.000000349 -0.000004408 0.000008978 -0.000008161 0.000002293 0.000001176 -0.000000130 0.000005359 0.000000128 -0.000001801 0.000004307 -0.000003119 0.000002013 -0.000000037 -0.000000062 0.000001147 -0.000006224 -0.000003679 0.000000539 -0.000005037 0.000000319 -0.000002182 0.000003907 -0.000006056 -0.000000799 0.000001706 -0.000000322 0.000004003 0.000008237 334.21769999999975 AuxInfo=1/0/N:24,26,20,18,15,16,22,23,12,13,19,21,8,25,9,14,7,17,11,10,6,5,3,2,1,4/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:47OO1O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s2s7;s3s6;s9;s9;s11;s12;s13;s4s14;s15s16;s14;s1;s17;s19;s21s22;s20;s4s5;s25;s7;s8;s8;s6;s12;s13;s15;s16;s18;s19;s20;s20;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000156866 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:24,26,20,18,15,16,22,23,12,13,19,21,8,25,9,14,7,17,11,10,6,5,3,2,1,4/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:47OO1O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s2s7;s3s6;s9;s9;s11;s12;s13;s4s14;s15s16;s14;s1;s17;s19;s21s22;s20;s4s5;s25;s7;s8;s8;s6;s12;s13;s15;s16;s18;s19;s20;s20;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31935.inp" -scrdir="/scratch/" chk=000156866-Freq.chk nprocshared=8 mem=21GB #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 000156866 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000282 0.000064 0.082484 0.025255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.474047e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2388.0574998353 302 708 302 94 94 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:24,26,20,18,15,16,22,23,12,13,19,21,8,25,9,14,7,17,11,10,6,5,3,2,1,4/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:47OO1O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s2s7;s3s6;s9;s9;s11;s12;s13;s4s14;s15s16;s14;s1;s17;s19;s21s22;s20;s4s5;s25;s7;s8;s8;s6;s12;s13;s15;s16;s18;s19;s20;s20;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332279 0.000000 4.786978 5.122595 0.000000 3.780477 5.749860 4.270941 0.000000 5.667802 7.580209 6.037499 2.358113 0.000000 2.630344 3.665933 2.315827 2.714842 4.749110 0.000000 2.435272 2.453874 2.784710 4.047695 5.950053 1.461862 0.000000 3.550332 3.047433 3.279568 4.803135 6.240735 2.535328 1.576270 0.000000 3.721320 3.707642 4.269980 4.537060 5.479755 3.070365 2.593257 1.518444 0.000000 1.394464 1.251768 4.230411 4.511257 6.412552 2.484877 1.527836 2.543399 3.139542 0.000000 3.961407 4.839757 1.277669 3.005745 4.901377 1.377470 2.462334 3.233506 3.895892 3.743018 0.000000 3.862961 3.630500 5.590567 5.339580 6.111151 4.115944 3.461806 2.557146 1.420254 3.392783 5.149543 0.000000 4.483295 4.977979 4.306584 4.046445 4.501910 3.307339 3.422552 2.553063 1.420325 4.197758 3.809203 2.441024 0.000000 4.786760 6.114918 2.429238 2.448845 4.109928 2.478771 3.838489 4.583040 4.929375 4.929066 1.514439 6.150095 4.476869 0.000000 4.703763 4.843666 6.659802 5.674973 5.920760 5.081623 4.697225 3.858413 2.464337 4.557199 6.083586 1.413668 2.822169 6.851389 0.000000 5.226196 5.923354 5.623512 4.476987 4.235810 4.450888 4.668629 3.856327 2.465299 5.185762 4.998095 2.823677 1.413770 5.396885 2.445815 0.000000 4.782247 6.529359 3.752062 1.435651 2.888484 3.025624 4.483693 5.232508 5.216707 5.282132 2.627971 6.260149 4.600950 1.422749 6.711618 5.195131 0.000000 5.324302 5.870595 6.677964 5.289434 5.033559 5.224426 5.197832 4.370633 2.852332 5.338614 6.023658 2.451821 2.451049 6.528726 1.415191 1.415256 6.241788 0.000000 6.100228 7.264432 2.797640 3.734112 5.070405 3.724625 4.941377 5.609546 6.094109 6.137636 2.485331 7.394655 5.579559 1.420064 8.124709 6.512800 2.428502 7.740639 0.000000 1.500183 2.772596 6.255708 4.880510 6.568026 4.125005 3.824320 4.805837 4.836873 2.462776 5.438258 4.583511 5.673485 6.172274 5.224956 6.204911 6.009000 6.005635 7.481107 0.000000 6.052721 7.905350 4.898986 2.467503 2.968655 4.430447 5.890466 6.611324 6.519636 6.655435 3.907408 7.537587 5.753156 2.475905 7.852676 6.156312 1.410647 7.225765 2.819632 7.168265 0.000000 7.144970 8.523941 4.201784 4.246905 5.126817 4.933787 6.244494 6.911186 7.241530 7.354691 3.807010 8.506191 6.563098 2.468340 9.094983 7.306198 2.812359 8.559255 1.407415 8.447539 2.447798 0.000000 7.122461 8.803490 5.074495 3.751926 4.218749 5.216085 6.642754 7.340747 7.424028 7.575237 4.362912 8.567815 6.637048 2.853054 8.973451 7.148923 2.435765 8.329770 2.440319 8.308122 1.410589 1.414423 0.000000 2.497815 3.331260 7.142461 5.454839 6.691098 4.939132 4.555762 5.109866 4.742419 3.234721 6.308270 4.076113 5.571814 7.033454 4.391410 5.808840 6.740841 5.278217 8.414769 1.530327 7.878727 9.359294 9.120308 0.000000 4.449765 6.440531 5.432921 1.434182 1.241319 3.805515 4.959948 5.418516 4.745627 5.272612 4.215331 5.323679 4.031290 3.667827 5.290023 3.983649 2.511974 4.662581 4.863020 5.336494 3.069044 5.182945 4.439463 5.538238 0.000000 3.837873 5.844277 6.123237 2.396678 2.469099 4.099140 4.919470 5.348101 4.502748 4.817417 4.920079 4.681651 4.094658 4.749912 4.491731 3.874627 3.769754 4.087838 6.075040 4.403096 4.483244 6.552666 5.872554 4.309685 1.508636 0.000000 3.172823 2.733614 2.497197 4.789572 6.813349 2.091035 1.108152 2.156386 3.495077 2.136491 2.613953 4.383451 4.318605 4.081840 5.691855 5.642266 4.979276 6.226369 4.945590 4.454318 6.342909 6.312289 6.908794 5.358697 5.855468 5.930191 0.000000 4.423154 4.003628 2.679084 5.018207 6.382343 2.766461 2.155577 1.104124 2.173664 3.456632 2.964579 3.419900 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1.095879 8.546742 6.734225 7.768640 9.254787 8.903640 5.858843 5.083325 4.443597 7.302216 5.954710 5.959170 5.853993 4.351520 4.348751 2.514998 2.515051 0.000000 6.427874 7.264120 2.377159 4.592389 6.030865 3.955811 4.934053 5.528753 6.234389 6.240791 2.597250 7.587234 5.851768 2.147061 8.448431 6.928902 3.406707 8.163931 1.094794 7.846205 3.913927 2.190951 3.445230 8.827385 5.764660 6.883786 4.720301 4.890662 6.388830 4.488921 8.102484 4.919490 9.493937 6.968289 9.038133 0.000000 2.121080 2.459440 6.520965 5.755856 7.580488 4.608272 4.050430 5.067396 5.346856 2.578335 5.871043 5.077606 6.348878 6.749605 5.874640 7.004662 6.762579 6.795958 7.980330 1.103886 7.957066 9.020532 9.007951 2.189159 6.343582 5.482830 4.448825 6.029912 5.038183 4.334908 4.600728 6.857909 6.052879 7.903592 7.573513 8.223191 0.000000 2.056605 3.764124 6.589244 4.688918 6.367274 4.442024 4.460182 5.590726 5.593699 3.280117 5.654958 5.449003 6.245121 6.150210 5.973631 6.708946 5.817676 6.584631 7.427424 1.101779 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3.948149 9.883508 7.989573 3.426367 9.161343 3.436190 9.228015 2.169602 2.184159 1.095111 10.018290 5.136743 6.582111 7.998720 8.085315 9.473784 6.060843 10.319716 6.816228 10.849687 7.581679 9.655139 4.359992 9.953199 8.838634 2.505107 2.521230 0.000000 3.448767 4.148049 8.183662 6.341415 7.491254 5.979844 5.600382 6.183221 5.816931 4.211265 7.339360 5.051608 6.639013 8.013103 5.238219 6.784655 7.651924 6.140125 9.385890 2.166208 8.719736 10.284200 9.983753 1.105832 6.358847 5.049708 6.339941 7.248104 6.213983 5.415791 4.688744 7.417029 5.037634 7.641541 6.603308 9.821387 2.554284 2.534249 8.688406 11.331503 10.840728 0.000000 2.731558 4.001090 7.106984 4.882360 5.816742 4.831451 4.698904 5.143356 4.502933 3.628798 6.160251 3.861339 5.086136 6.717914 3.898098 5.116127 6.252511 4.563829 8.130576 2.186759 7.312756 8.980811 8.619065 1.103780 4.727352 3.383470 5.639632 6.145514 5.428810 4.158242 3.866281 5.870042 3.929724 5.910177 5.044176 8.646302 3.108589 2.563460 7.260367 10.054618 9.472284 1.790713 0.000000 2.810042 2.859123 7.093211 5.947180 7.163764 5.032791 4.370057 4.650196 4.287046 3.060634 6.405026 3.427085 5.299735 7.308820 3.848958 5.584770 7.172897 4.955373 8.674802 2.180535 8.399146 9.719983 9.596011 1.102183 6.046846 4.874592 5.148189 5.747243 4.567126 4.686937 2.928086 6.136063 3.742784 6.564666 5.595723 8.985977 2.508704 3.111459 8.533908 10.745784 10.544059 1.789334 1.793146 0.000000 3.114710 5.297180 6.070134 2.477537 3.296155 3.891382 4.638130 5.338818 4.719190 4.293220 4.852970 4.842706 4.605776 4.792318 4.861421 4.624769 3.899412 4.753304 6.146956 3.511623 4.699700 6.694290 6.075695 3.620019 2.164318 1.100650 5.588670 5.994320 6.102748 2.888313 5.356785 4.974178 5.385577 4.997236 5.209198 6.916141 4.592596 3.217245 4.493587 7.785829 6.820933 4.307338 2.825986 4.348484 0.000000 4.772808 6.763482 7.190047 3.307219 2.677225 5.198931 5.993447 6.347083 5.374624 5.806667 5.983587 5.389581 4.889524 5.700361 4.942210 4.390132 4.593496 4.417262 6.965698 5.110073 5.067098 7.299177 6.465216 4.807556 2.144655 1.100681 7.017249 6.914435 7.161118 4.258898 6.105688 5.306700 5.391558 4.458119 4.508178 7.831549 6.212483 4.872853 4.581889 8.372041 7.043982 5.379992 3.778419 5.425784 1.812656 0.000000 3.643083 5.326561 5.913922 2.875639 2.991603 3.895329 4.471478 4.624285 3.590784 4.388874 4.821635 3.654739 3.232123 4.928053 3.393213 2.932214 4.191848 3.021163 6.289955 4.287580 5.092191 6.931786 6.418145 3.980304 2.138403 1.106513 5.550374 5.237409 5.419272 3.109002 4.426821 3.799434 4.039478 3.332952 3.473449 6.981987 5.325486 4.415749 4.979439 8.011392 7.207343 4.827684 3.049054 4.316018 1.787497 1.789193 0.000000 C20H21NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:24,26,20,18,15,16,22,23,12,13,19,21,8,25,9,14,7,17,11,10,6,5,3,2,1,4/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:47OO1O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s2s7;s3s6;s9;s9;s11;s12;s13;s4s14;s15s16;s14;s1;s17;s19;s21s22;s20;s4s5;s25;s7;s8;s8;s6;s12;s13;s15;s16;s18;s19;s20;s20;s21;s22;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2811527 0.1541431 0.1404617 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= 19701 NPrTT= 101185 LenC2= 17301 LenP2D= 53624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.58D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 294 295 295 295 295 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1203.56481831783 -1203.17678309675 0.388035221070 -1203.81889065200 -0.642107555244 -1203.95871853005 -0.139827878051 -1204.10096055300 -0.142242022946 -1204.11176951776 -0.010808964759 -1204.11252674501 -0.000757227258 -1204.11291461146 -0.000387866445 -1204.11294706908 -0.000032457621 -1204.11280824154 0.000138827535 -1204.11280785917 0.000000382370 -1204.11280898917 -0.000001130000 -1204.11280913119 -0.000000142014 -1204.11280921460 -0.000000083415 -1204.11280922509 -0.000000010487 -1204.11280922520 -0.000000000106 -1204.11280922526 -0.000000000059 -1204.11280922537 -0.000000000119 -1204.11280923 18 1.198273143113e+03 -7.586055266676e+03 2.795611814502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060897277. IVT= 296984 IEndB= 296984 NGot= 2818572288 MDV= 1771583924 LenX= 1771583924 LenY= 1771492279 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1060614177. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 5.05D+02 9.27D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.61D+02 3.42D+00. 141 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 5.82D-01 5.03D-02. 141 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 2.24D-04 8.91D-04. 101 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 4.06D-08 1.89D-05. 15 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 8.37D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.30D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 683 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.687 4.676 233.155 18.180 25.670 170.222 520.782 -18.141 475.167 48.027 83.992 297.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5510S 2017-08-31T12:16:36.000+02:00 -18.83297 -18.82154 -18.78456 -18.77224 -18.73170 -14.02384 -10.05523 -10.04204 -10.00523 -9.98824 -9.97059 -9.96467 -9.93500 -9.92387 -9.92269 -9.92040 -9.91996 -9.91741 -9.91647 -9.91272 -9.91199 -9.91118 -9.90932 -9.90897 -9.90838 -9.90574 -1.02936 -1.02101 -0.96281 -0.94609 -0.94336 -0.84964 -0.79510 -0.78269 -0.73218 -0.71846 -0.71209 -0.70156 -0.67996 -0.67852 -0.67280 -0.61992 -0.59853 -0.59352 -0.57295 -0.55043 -0.54152 -0.53283 -0.52555 -0.51222 -0.49362 -0.46805 -0.46319 -0.45626 -0.44171 -0.43976 -0.43663 -0.43095 -0.42451 -0.41509 -0.41350 -0.41046 -0.40037 -0.39799 -0.39168 -0.38764 -0.37973 -0.37732 -0.37492 -0.36573 -0.36018 -0.35765 -0.35496 -0.34980 -0.34442 -0.34180 -0.33442 -0.32796 -0.32503 -0.31848 -0.31666 -0.30868 -0.30038 -0.29815 -0.29294 -0.27121 -0.25241 -0.24406 -0.23737 -0.23269 -0.23044 -0.22799 -0.21539 -0.20688 -0.08157 -0.06857 -0.06163 -0.04501 -0.04253 -0.04154 0.00726 0.03034 0.03999 0.06149 0.07803 0.08261 0.08559 0.09203 0.09518 0.10978 0.11232 0.11707 0.11798 0.12222 0.12495 0.12852 0.13062 0.13491 0.13606 0.13797 0.14510 0.14653 0.15070 0.15898 0.16079 0.16314 0.16624 0.17197 0.17782 0.18157 0.18572 0.19293 0.19639 0.20273 0.20581 0.21149 0.21665 0.22372 0.22850 0.23500 0.24223 0.24497 0.25396 0.25588 0.25968 0.26498 0.26940 0.27195 0.27818 0.28206 0.28351 0.29381 0.30140 0.30589 0.31936 0.32036 0.32179 0.33056 0.33631 0.33872 0.34096 0.34402 0.35258 0.35673 0.35808 0.36638 0.37019 0.37482 0.38193 0.38324 0.38982 0.39118 0.39410 0.39659 0.39860 0.40702 0.41201 0.42421 0.42954 0.43104 0.43674 0.44857 0.45525 0.45741 0.46173 0.46831 0.47117 0.48563 0.48824 0.49264 0.50224 0.50591 0.51747 0.52662 0.53147 0.53710 0.54979 0.55775 0.56045 0.57762 0.59244 0.59460 0.60779 0.61511 0.61651 0.62936 0.63398 0.63941 0.65435 0.66259 0.68564 0.68944 0.70511 0.71714 0.73090 0.73220 0.75474 0.76205 0.76911 0.78309 0.79557 0.80610 0.82626 0.83731 0.84844 0.86241 0.87326 0.88753 0.89274 0.89728 0.90423 0.91179 0.92557 0.92710 0.93457 0.95189 0.97513 0.97588 0.98516 0.99376 1.01092 1.01737 1.03543 1.05209 1.05454 1.06509 1.08271 1.08729 1.10011 1.11172 1.12778 1.12953 1.14467 1.15419 1.16693 1.18191 1.20560 1.21876 1.23124 1.23514 1.25823 1.26200 1.30171 1.31704 1.32683 1.35425 1.36441 1.38466 1.46635 1.52267 1.55795 1.64026 1.69467 1.71142 1.74289 1.75689 22.27407 22.31566 22.35277 22.43055 22.48085 22.50032 22.53981 22.55357 22.56750 22.59648 22.60333 22.61417 22.61868 22.64306 22.65766 22.67447 22.68020 22.68287 22.76635 22.77829 31.53842 41.50097 41.50621 41.51761 41.54756 41.57663 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O 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 H H H H H H H H H H H H H H H H H H H H H -0.289204 -0.238931 -0.292407 -0.364977 -0.195714 -0.425190 -0.173965 -0.609527 0.483228 0.226355 0.149463 -0.399554 -0.393416 0.073235 -0.231722 -0.246707 0.312678 -0.258988 -0.317830 -0.260695 -0.318632 -0.243234 -0.216873 -0.661535 0.270717 -0.769297 0.299940 0.266434 0.248746 0.411380 0.245145 0.247206 0.228072 0.237996 0.232907 0.284945 0.243686 0.222042 0.265167 0.236231 0.235366 0.221003 0.230346 0.251219 0.251453 0.247718 0.285718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.289204 -0.238931 -0.292407 -0.364977 -0.195714 -0.013810 0.125975 -0.094346 0.483228 0.226355 0.149463 -0.154409 -0.146210 0.073235 -0.003650 -0.008711 0.312678 -0.026081 -0.032885 0.205033 -0.053465 -0.007003 0.018493 0.041032 0.270717 0.015593 0.00000 4.14927555e-01 1.04973677e+00 1.61056198e+00 2.92687339e+02 4.67579890e+00 2.33154529e+02 1.81804170e+01 2.56697180e+01 1.70221528e+02 -8.6186 -6.2910 -0.0010 -0.0009 -0.0006 5.1531 15.6722 24.9967 29.7310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3858 24.9780 29.5950 40.8061 43.2224 53.0674 62.1870 67.0012 78.7449 82.4103 85.2102 97.6384 102.1659 126.1280 146.1038 161.6138 193.9457 213.0739 236.6125 265.9682 276.2544 288.7719 312.9738 332.0724 351.9829 371.2330 403.7420 405.5481 416.0416 446.4494 478.2788 488.7018 511.7806 514.5602 541.6888 559.0814 586.8912 599.2285 617.1360 644.3943 662.0924 685.8368 702.5869 706.5459 728.7551 736.4321 755.6617 760.1729 770.3008 781.6149 816.4882 816.8459 833.1831 859.2508 867.3268 885.9288 892.3988 919.6941 929.8738 969.4908 971.4914 980.2117 989.4268 993.7842 997.9280 1002.6550 1017.6913 1026.5206 1037.4162 1045.5361 1069.9399 1079.9907 1096.9378 1101.4405 1139.7738 1151.7048 1155.6726 1156.6987 1170.3114 1172.0947 1181.4745 1189.2181 1195.9407 1225.7212 1238.8526 1255.1857 1274.7765 1279.8021 1309.6478 1331.7545 1344.3327 1356.5572 1379.8491 1380.6290 1385.8112 1394.6306 1430.3367 1439.8806 1449.5567 1454.4737 1458.1769 1464.8251 1465.1577 1474.3443 1482.3697 1483.7960 1500.4079 1560.3632 1588.7080 1594.3593 1609.3838 1612.0774 1639.0225 1686.0338 2994.5954 2997.4281 3003.2637 3019.0462 3032.1280 3081.2223 3087.5359 3095.0985 3096.6556 3117.2287 3121.3772 3124.2343 3134.9837 3139.4757 3139.9639 3145.3659 3154.7581 3162.2722 3169.7887 3191.7898 3492.2095 5.9664 7.5506 4.2232 6.6271 4.0284 4.1555 5.1104 4.5479 2.4332 1.8618 2.4328 3.4874 4.0208 4.5706 4.2074 4.9197 2.8486 2.1008 3.4962 3.9477 6.0796 5.4026 3.0102 8.0324 4.4722 2.1145 3.3465 3.1032 4.1477 4.3091 4.6747 4.5720 4.7964 3.9833 4.5621 3.4444 4.7637 4.7455 6.1996 5.3409 5.3238 3.5616 1.4113 2.1036 1.9658 3.6707 3.4748 2.2914 4.5314 1.5866 2.2953 1.8182 4.8918 1.2466 3.9042 1.6170 2.7948 2.5643 1.8540 1.3765 2.2110 1.3893 5.7790 2.1029 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