Gaussian 09 GINC-KIMIK2123 CBGUSER 000040929 EM64L-G09RevD.01 9-May-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 326.24029999999976 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,14,16,15,17,20,13,12,10,11,18,7,9,5,6,8,19,4,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1/rA:43OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s5;s5;s7;s9;s10;s11;s10;s11;s1s12;s2s3s8;s13s18;s14;s15;s16;s17;s21s23;s22s24;s5;s4;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15352.inp" -scrdir="/scratch/" chk=000040929.chk nprocshared=8 mem=31GB #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 000040929 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 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 (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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 21 21 22 22 23 23 24 24 25 26 18 42 19 43 19 8 9 28 6 10 11 27 7 8 9 12 19 13 14 16 15 17 18 29 20 30 21 31 22 32 23 33 24 34 20 35 25 36 26 37 25 38 26 39 40 41 1.3631 0.9725 1.3721 0.981 1.2433 1.369 1.3767 1.0109 1.4787 1.5342 1.534 1.0992 1.4229 1.3759 1.3965 1.4091 1.4299 1.3994 1.374 1.3741 1.3742 1.374 1.3996 1.0816 1.3978 1.0848 1.395 1.0849 1.3949 1.0856 1.3948 1.0824 1.3949 1.0807 1.3934 1.0875 1.3948 1.086 1.3947 1.086 1.3949 1.0862 1.395 1.0862 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 8 8 9 6 6 6 10 10 11 5 5 7 6 6 9 4 4 6 4 4 7 5 5 14 5 5 15 7 7 18 9 9 20 10 10 21 11 11 22 10 10 23 11 11 24 1 1 12 2 2 3 13 13 18 14 14 25 15 15 26 16 16 25 17 17 26 21 21 23 22 22 24 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 42 43 9 28 28 10 11 27 11 27 27 7 8 8 9 12 12 6 19 19 7 13 13 14 16 16 15 17 17 18 29 29 20 30 30 21 31 31 22 32 32 23 33 33 24 34 34 12 20 20 3 8 8 18 35 35 25 36 36 26 37 37 25 38 38 26 39 39 23 40 40 24 41 41 109.0525 111.6055 110.1785 125.1097 124.7118 109.0194 110.9978 108.8227 117.8128 107.014 102.6396 126.027 126.2574 107.7156 107.0693 134.163 118.7677 107.9273 123.3414 128.7313 107.1094 130.2257 122.6649 118.4629 118.4625 123.0745 118.4634 118.4661 123.0704 119.1928 122.6936 118.0812 117.5495 121.46 120.9905 118.4657 122.338 119.192 118.4689 122.2401 119.2867 118.4634 123.5538 117.9827 118.4622 125.2556 116.2322 119.5308 119.6806 120.7886 119.8111 112.9072 127.2817 121.0365 119.0469 119.9167 119.9917 120.0087 119.9994 119.9973 120.0072 119.9953 119.999 120.0183 119.9827 120.0009 120.0582 119.9385 120.0057 120.0006 119.9936 120.0002 120.0031 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 42 42 43 43 9 9 28 28 8 8 28 28 10 10 11 11 27 27 6 6 11 11 27 27 6 6 10 10 27 27 5 5 8 8 5 5 7 7 6 6 12 12 6 6 9 9 4 4 6 6 4 4 7 7 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 7 7 29 29 9 9 30 30 10 10 31 31 11 11 32 32 10 10 33 33 11 11 34 34 1 1 12 12 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 18 18 19 19 8 8 8 8 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 19 19 19 19 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 12 20 3 8 6 19 6 19 7 13 7 13 7 8 7 8 7 8 14 16 14 16 14 16 15 17 15 17 15 17 9 12 9 12 4 19 4 19 4 13 4 13 18 29 18 29 2 3 2 3 20 30 20 30 21 31 21 31 23 33 23 33 22 32 22 32 24 34 24 34 1 20 1 20 18 35 18 35 25 36 25 36 26 37 26 37 25 38 25 38 26 39 26 39 13 35 13 35 23 40 23 40 24 41 24 41 21 40 21 40 22 41 22 41 0.31 -179.7602 -0.0054 -179.9869 0.006 -179.9148 179.9892 0.0684 -0.0024 179.9989 -179.9857 0.0157 94.9668 -84.9608 -36.4046 143.6678 -148.6427 31.4297 117.7538 -62.2331 -114.6299 65.3831 0.2137 -179.7733 -57.5419 122.4786 175.793 -4.1864 58.5776 -121.4019 -179.9331 0.0508 0.0057 179.9895 179.9314 -0.1533 -0.0071 179.9081 -0.002 179.9968 -179.9888 0.01 -179.9837 -2.0954 -0.0013 177.887 -0.1103 179.9098 179.9862 0.0064 179.9876 -0.002 -0.0108 179.9995 -179.9824 0.7863 0.004 -179.2273 179.9879 -0.1427 0.0015 179.8709 -179.978 -0.742 0.0005 179.2364 179.9841 2.6588 0.0056 -177.3196 179.9229 -0.0061 1.9372 -177.9918 0.0032 -179.9785 179.9928 0.0112 -0.0031 -179.8278 179.2529 -0.5718 -0.0028 179.8155 -179.2619 0.5564 -0.0079 179.9551 -179.8846 0.0784 -0.0094 -179.4477 177.5558 -1.8825 -179.9237 0.0577 0.0052 179.9866 -0.0031 -179.9482 179.8216 -0.1235 -0.0011 179.8411 -179.8194 0.0228 0.0087 179.9538 -179.9543 -0.0092 0.0073 -179.8349 179.4462 -0.396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 258 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 16089 LenP2D= 51194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.27D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00460 0.01183 0.01431 0.01591 0.01646 0.01707 0.01977 0.02027 0.02036 0.02045 0.02059 0.02068 0.02095 0.02107 0.02122 0.02133 0.02140 0.02148 0.02151 0.02155 0.02156 0.02156 0.02157 0.02157 0.02159 0.02167 0.02189 0.02212 0.02215 0.02241 0.02292 0.02309 0.02325 0.02347 0.02423 0.03248 0.05490 0.06133 0.06383 0.06738 0.13707 0.15443 0.15868 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16015 0.16021 0.16041 0.16264 0.17548 0.20611 0.21642 0.21998 0.22006 0.22007 0.22176 0.22350 0.23029 0.23545 0.23904 0.24203 0.24783 0.24851 0.24998 0.25044 0.25427 0.25822 0.27039 0.28061 0.29682 0.31022 0.33831 0.35104 0.35172 0.35255 0.35261 0.35269 0.35273 0.35275 0.35290 0.35377 0.35395 0.35453 0.35864 0.36011 0.36054 0.38465 0.39757 0.40868 0.41548 0.42426 0.42475 0.42691 0.43223 0.43504 0.44991 0.45267 0.45837 0.45860 0.46245 0.46402 0.46481 0.46671 0.46938 0.48279 0.48675 0.49053 0.49729 0.49903 0.50254 0.51147 0.51941 0.52845 0.53129 0.85127 RFO step: Lambda=-8.61931561D-08. 1 2 0.00078803 0.00000038 0.00000022 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.66429 1.86963 2.68344 1.87723 2.37719 2.65413 2.62522 1.92464 2.87790 2.90701 2.91865 2.09348 2.73318 2.67154 2.72847 2.69504 2.74921 2.67574 2.67819 2.68166 2.68439 2.67615 2.65261 2.07094 2.64879 2.06884 2.67117 2.07155 2.66534 2.07295 2.66927 2.07027 2.67478 2.06898 2.70338 2.06714 2.67113 2.07102 2.67533 2.07118 2.67345 2.07148 2.66950 2.07156 2.07101 2.07094 1.93074 1.89551 1.90300 2.14820 2.23197 1.94307 1.96465 1.84849 1.98986 1.84759 1.85815 2.25115 2.17820 1.85226 1.87741 2.32670 2.07907 1.91281 2.10743 2.26289 1.87928 2.27387 2.13004 2.08271 2.13030 2.07009 2.07323 2.14290 2.06636 2.06448 2.10270 2.11572 2.05732 2.12231 2.10356 2.10962 2.08055 2.09290 2.11246 2.08054 2.09016 2.10599 2.09187 2.08525 2.10723 2.08888 2.08706 2.14634 2.00800 2.12884 2.11844 1.93206 2.23267 2.10659 2.11674 2.05984 2.09634 2.09073 2.09609 2.09705 2.09099 2.09515 2.09952 2.08965 2.09401 2.10129 2.08705 2.09482 2.08478 2.09957 2.09882 2.08195 2.09989 2.10132 0.03462 -3.10495 0.00993 -3.13656 0.00325 -3.12835 3.13994 0.00834 0.00006 -3.13861 -3.13633 0.00818 1.55347 -1.51932 -0.70575 2.50465 -2.72948 0.48092 2.28334 -0.87236 -1.75400 1.37349 0.28254 -2.87315 -0.93494 2.24745 3.11339 0.01258 1.08298 -2.01782 -3.07769 0.06478 0.00510 -3.13561 3.08077 -0.07197 -0.00515 3.12529 -0.00324 3.13573 3.13762 -0.00660 -3.14095 0.02573 0.00161 -3.11490 -0.01096 3.12534 -3.14033 -0.00404 -3.14051 0.00018 0.00437 -3.13813 3.12209 -0.03583 -0.00589 3.11937 -3.12244 0.03312 0.00514 -3.12247 -3.11033 0.03853 -0.00772 3.14113 3.10876 -0.02539 0.00780 -3.12635 -3.13404 0.00538 -0.01773 3.12170 0.00268 3.13774 -3.13801 -0.00296 0.00139 3.13621 -3.12376 0.01107 0.00203 3.14143 3.13633 -0.00746 0.00009 -3.13797 3.12776 -0.01030 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0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00006 0.00007 0.00011 -0.00029 0.00018 0.00012 0.00017 0.00010 -0.00003 0.00000 -0.00001 0.00001 0.00023 0.00018 0.00021 0.00017 0.00020 0.00015 0.00084 0.00041 0.00091 0.00047 0.00100 0.00056 -0.00024 -0.00031 -0.00039 -0.00046 -0.00041 -0.00049 0.00020 -0.00003 0.00024 0.00001 -0.00022 -0.00014 -0.00026 -0.00019 -0.00013 -0.00015 0.00006 0.00003 0.00020 0.00022 -0.00004 -0.00003 -0.00005 -0.00048 -0.00013 -0.00056 -0.00002 -0.00004 0.00001 -0.00002 -0.00021 -0.00017 0.00021 0.00025 0.00021 0.00004 -0.00023 -0.00039 -0.00017 -0.00014 -0.00009 -0.00007 0.00016 0.00008 0.00008 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00007 -0.00006 -0.00010 -0.00009 0.00002 -0.00001 0.00000 -0.00004 0.00010 0.00003 0.00027 0.00019 -0.00001 -0.00001 0.00008 0.00007 0.00002 -0.00001 0.00004 0.00000 -0.00006 -0.00007 -0.00007 -0.00009 0.00006 0.00011 0.00009 0.00015 0.00005 0.00006 0.00012 0.00013 -0.00006 -0.00012 -0.00006 -0.00012 0.00001 0.00001 -0.00022 0.00003 0.00005 -0.00004 0.00006 -0.00001 0.00012 -0.00001 -0.00018 0.00000 0.00002 -0.00002 0.00008 -0.00007 0.00010 -0.00008 0.00007 0.00012 0.00016 0.00003 0.00002 0.00000 0.00005 0.00000 -0.00005 0.00003 -0.00005 0.00001 -0.00005 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00001 0.00002 -0.00003 0.00017 -0.00002 -0.00018 -0.00014 0.00001 0.00015 0.00006 -0.00005 -0.00001 0.00000 0.00005 -0.00005 0.00004 -0.00007 0.00003 -0.00004 0.00002 0.00002 0.00002 0.00011 -0.00014 0.00002 0.00008 -0.00009 0.00005 0.00001 -0.00006 0.00003 0.00004 -0.00007 0.00007 -0.00012 0.00005 0.00003 -0.00008 0.00005 0.00007 -0.00015 0.00008 0.00005 -0.00019 0.00014 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00007 -0.00005 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00003 -0.00002 0.00004 0.00000 0.00003 -0.00003 0.00012 0.00007 -0.00006 -0.00012 0.00031 0.00015 0.00024 0.00008 -0.00010 -0.00006 -0.00002 0.00002 0.00020 0.00017 0.00026 0.00023 0.00020 0.00017 0.00138 0.00081 0.00139 0.00081 0.00150 0.00093 -0.00012 -0.00027 -0.00022 -0.00037 -0.00025 -0.00041 0.00030 0.00006 0.00032 0.00008 -0.00037 -0.00019 -0.00039 -0.00022 -0.00014 -0.00018 0.00006 0.00002 0.00026 0.00026 0.00000 -0.00001 -0.00016 -0.00022 -0.00035 -0.00041 -0.00006 -0.00004 -0.00002 0.00000 -0.00033 -0.00028 0.00022 0.00027 0.00033 0.00012 -0.00024 -0.00045 -0.00015 -0.00017 0.00000 -0.00002 0.00015 0.00003 0.00000 -0.00012 -0.00007 -0.00002 -0.00007 -0.00002 -0.00001 0.00005 -0.00003 0.00003 -0.00007 -0.00005 -0.00012 -0.00010 0.00000 -0.00007 0.00001 -0.00005 0.00011 0.00002 0.00031 0.00022 0.00001 0.00000 0.00013 0.00012 0.00008 0.00002 0.00003 -0.00003 -0.00007 -0.00008 -0.00009 -0.00009 0.00002 0.00013 0.00008 0.00019 0.00005 0.00006 0.00014 0.00015 -0.00002 -0.00014 -0.00001 -0.00012 2.66430 1.86964 2.68322 1.87726 2.37724 2.65409 2.62528 1.92464 2.87803 2.90700 2.91847 2.09348 2.73320 2.67152 2.72855 2.69497 2.74931 2.67566 2.67826 2.68179 2.68455 2.67617 2.65264 2.07094 2.64884 2.06884 2.67112 2.07158 2.66530 2.07296 2.66922 2.07028 2.67475 2.06900 2.70338 2.06712 2.67112 2.07102 2.67537 2.07117 2.67345 2.07147 2.66946 2.07155 2.07101 2.07094 1.93074 1.89558 1.90301 2.14822 2.23194 1.94325 1.96462 1.84831 1.98973 1.84760 1.85830 2.25121 2.17816 1.85225 1.87742 2.32675 2.07902 1.91285 2.10736 2.26292 1.87923 2.27389 2.13006 2.08273 2.13041 2.06995 2.07325 2.14298 2.06627 2.06453 2.10271 2.11567 2.05735 2.12235 2.10349 2.10969 2.08043 2.09295 2.11249 2.08047 2.09021 2.10606 2.09172 2.08532 2.10728 2.08868 2.08720 2.14634 2.00800 2.12884 2.11846 1.93212 2.23260 2.10654 2.11677 2.05986 2.09637 2.09071 2.09609 2.09704 2.09098 2.09516 2.09953 2.08962 2.09404 2.10130 2.08701 2.09485 2.08475 2.09955 2.09886 2.08196 2.09992 2.10129 0.03473 -3.10488 0.00986 -3.13668 0.00357 -3.12820 3.14018 0.00842 -0.00004 -3.13867 -3.13635 0.00820 1.55367 -1.51914 -0.70549 2.50488 -2.72928 0.48110 2.28473 -0.87155 -1.75261 1.37430 0.28404 -2.87223 -0.93506 2.24717 3.11316 0.01221 1.08273 -2.01823 -3.07739 0.06484 0.00542 -3.13553 3.08041 -0.07216 -0.00555 3.12507 -0.00338 3.13555 3.13768 -0.00657 -3.14069 0.02599 0.00160 -3.11491 -0.01112 3.12512 -3.14068 -0.00445 -3.14057 0.00013 0.00435 -3.13813 3.12176 -0.03611 -0.00567 3.11965 -3.12211 0.03325 0.00491 -3.12292 -3.11048 0.03836 -0.00772 3.14111 3.10891 -0.02536 0.00780 -3.12647 -3.13412 0.00536 -0.01780 3.12168 0.00267 3.13779 -3.13804 -0.00292 0.00132 3.13616 -3.12388 0.01097 0.00203 3.14136 3.13634 -0.00751 0.00019 -3.13795 3.12807 -0.01007 -0.00223 -3.13673 3.13205 -0.00245 3.13192 -0.00341 -0.00771 3.14015 0.00386 3.13825 -3.13096 0.00343 0.00370 3.13852 -3.13563 -0.00081 -0.00461 -3.13901 3.13352 -0.00087 -0.00360 -3.13841 3.13086 -0.00395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000014 0.005235 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097995e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 21 21 22 22 23 23 24 24 25 26 18 42 19 43 19 8 9 28 6 10 11 27 7 8 9 12 19 13 14 16 15 17 18 29 20 30 21 31 22 32 23 33 24 34 20 35 25 36 26 37 25 38 26 39 40 41 1.4099 0.9894 1.42 0.9934 1.258 1.4045 1.3892 1.0185 1.5229 1.5383 1.5445 1.1078 1.4463 1.4137 1.4438 1.4262 1.4548 1.4159 1.4172 1.4191 1.4205 1.4162 1.4037 1.0959 1.4017 1.0948 1.4135 1.0962 1.4104 1.097 1.4125 1.0955 1.4154 1.0949 1.4306 1.0939 1.4135 1.0959 1.4157 1.096 1.4147 1.0962 1.4126 1.0962 1.0959 1.0959 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 18 19 8 8 9 6 6 6 10 10 11 5 5 7 6 6 9 4 4 6 4 4 7 5 5 14 5 5 15 7 7 18 9 9 20 10 10 21 11 11 22 10 10 23 11 11 24 1 1 12 2 2 3 13 13 18 14 14 25 15 15 26 16 16 25 17 17 26 21 21 23 22 22 24 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 42 43 9 28 28 10 11 27 11 27 27 7 8 8 9 12 12 6 19 19 7 13 13 14 16 16 15 17 17 18 29 29 20 30 30 21 31 31 22 32 32 23 33 33 24 34 34 12 20 20 3 8 8 18 35 35 25 36 36 26 37 37 25 38 38 26 39 39 23 40 40 24 41 41 110.6233 108.605 109.034 123.0828 127.8826 111.33 112.566 105.9106 114.0107 105.8591 106.4643 128.9813 124.8018 106.1268 107.5679 133.3099 119.1222 109.5959 120.7469 129.6542 107.6746 130.283 122.0422 119.3303 122.0572 118.6077 118.7871 122.779 118.3939 118.2858 120.4761 121.2221 117.8756 121.5994 120.525 120.8725 119.2067 119.9142 121.035 119.2062 119.7574 120.6643 119.8551 119.4758 120.7353 119.6838 119.5795 122.9761 115.0501 121.9737 121.3778 110.6991 127.9223 120.6985 121.2801 118.0204 120.1116 119.7902 120.097 120.152 119.8046 120.0433 120.2937 119.7283 119.9777 120.3949 119.5793 120.0245 119.449 120.2964 120.2533 119.2871 120.3149 120.3968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 42 42 43 43 9 9 28 28 8 8 28 28 10 10 11 11 27 27 6 6 11 11 27 27 6 6 10 10 27 27 5 5 8 8 5 5 7 7 6 6 12 12 6 6 9 9 4 4 6 6 4 4 7 7 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 7 7 29 29 9 9 30 30 10 10 31 31 11 11 32 32 10 10 33 33 11 11 34 34 1 1 12 12 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 18 18 19 19 8 8 8 8 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 19 19 19 19 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 12 20 3 8 6 19 6 19 7 13 7 13 7 8 7 8 7 8 14 16 14 16 14 16 15 17 15 17 15 17 9 12 9 12 4 19 4 19 4 13 4 13 18 29 18 29 2 3 2 3 20 30 20 30 21 31 21 31 23 33 23 33 22 32 22 32 24 34 24 34 1 20 1 20 18 35 18 35 25 36 25 36 26 37 26 37 25 38 25 38 26 39 26 39 13 35 13 35 23 40 23 40 24 41 24 41 21 40 21 40 22 41 22 1.9834 -177.9005 0.5687 -179.7116 0.1864 -179.2414 179.9054 0.4776 0.0034 -179.8293 -179.6983 0.4689 89.007 -87.0505 -40.4367 143.5058 -156.3876 27.5549 130.8258 -49.9823 -100.4967 78.6952 16.1885 -164.6196 -53.5679 128.7692 178.3839 0.7211 62.0503 -115.6126 -176.3387 3.7119 0.2921 -179.6573 176.5153 -4.1234 -0.2953 179.066 -0.1854 179.664 179.7724 -0.3781 -179.9631 1.4742 0.0921 -178.4706 -0.6281 179.0685 -179.9279 -0.2313 -179.9379 0.0102 0.2501 -179.8018 178.8826 -2.0532 -0.3372 178.727 -178.9028 1.8979 0.2947 -178.9046 -178.2086 2.2074 -0.4422 179.9737 178.1188 -1.4549 0.4472 -179.1265 -179.5675 0.3084 -1.016 178.86 0.1538 179.7793 -179.7948 -0.1694 0.0795 179.6919 -178.9781 0.6342 0.1164 179.9908 179.6982 -0.4275 0.0051 -179.7923 179.2074 -0.5899 -0.1287 -179.7213 179.4455 -0.1471 179.4413 -0.1961 -0.4439 179.9187 0.2252 179.8131 -179.386 0.202 0.211 179.8162 -179.663 -0.0578 -0.2671 -179.8553 179.5297 -0.0585 -0.2052 -179.8101 179.3856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.24029999999976 AuxInfo=1/0/N:25,26,21,23,22,24,14,16,15,17,20,13,12,10,11,18,7,9,5,6,8,19,4,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1/rA:43OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s5;s5;s7;s9;s10;s11;s10;s11;s1s12;s2s3s8;s13s18;s14;s15;s16;s17;s21s23;s22s24;s5;s4;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.098602 0.000000 8.024536 2.263744 0.000000 5.482572 2.719019 3.628468 0.000000 5.598092 4.487837 3.060532 3.655551 0.000000 4.983342 3.666289 3.044943 2.219617 1.478716 0.000000 3.667211 4.537079 4.392768 2.230860 2.585800 1.422908 0.000000 5.909540 2.335466 2.396633 1.368996 2.546777 1.375864 2.260334 0.000000 4.126903 4.080023 4.646911 1.376716 3.702570 2.267454 1.396483 2.251610 0.000000 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4.121359 4.658628 3.812408 2.422438 4.612477 2.763800 5.298996 4.432696 1.399608 2.429726 6.650860 4.549086 4.811732 4.758021 0.000000 7.326036 1.372094 1.243280 2.463810 3.145952 2.529664 3.662476 1.429850 3.619325 3.680607 4.483887 5.032077 4.935337 3.849186 4.790401 4.601865 5.635914 6.039493 0.000000 2.383385 6.441579 6.964172 3.722892 5.350166 4.193903 2.800301 4.597099 2.391941 6.015265 5.396278 2.428338 1.397782 7.295504 5.410275 5.601717 5.931371 1.393361 5.997741 0.000000 8.271924 5.974111 4.284349 6.167582 3.782187 4.638724 5.652652 5.059154 6.498954 2.379338 4.812074 6.240175 7.709918 1.395017 6.058494 2.789814 4.790568 7.479661 4.903690 8.124659 0.000000 5.287939 7.328501 6.178870 5.970700 3.782046 4.301076 4.347504 5.381409 5.458086 5.005866 2.379393 4.040059 6.203174 5.913682 1.394903 5.487568 2.789830 4.974290 6.175994 5.969863 7.118019 0.000000 6.494242 6.578981 5.398504 5.765543 3.782003 4.286038 4.711159 5.036896 5.618803 2.379167 4.519119 4.885435 6.541935 2.789683 5.858840 1.394822 4.186991 5.904373 5.514195 6.645490 2.416011 6.767913 0.000000 5.206911 8.157443 6.708593 6.743271 3.781922 4.698830 4.752224 6.029821 6.117518 4.303322 2.379189 4.135967 6.878591 5.211610 2.789624 4.388867 1.394944 5.165904 6.852624 6.445751 6.075388 2.415958 5.385982 0.000000 7.823362 6.670232 5.271629 6.420009 4.281350 4.963996 5.681800 5.515503 6.531360 2.747134 5.178208 6.055061 7.581020 2.415926 6.515576 2.415974 4.919900 7.159435 5.642671 7.840746 1.394771 7.488715 1.394918 6.150866 0.000000 5.295406 8.315575 7.007496 6.862657 4.281303 5.005472 4.971989 6.244612 6.222767 5.178183 2.747256 4.372315 6.903000 6.094093 2.415871 5.433128 2.416141 5.266838 7.081490 6.463535 7.125209 1.394742 6.568573 1.394962 7.332881 0.000000 6.564894 4.190356 2.420171 3.989383 1.099167 2.107980 3.403185 2.711158 4.328587 2.132805 2.073499 4.236357 5.675096 2.515587 2.676031 3.377396 3.140302 5.588495 2.836083 6.182754 3.908858 3.985475 4.511803 4.310953 4.721439 4.647064 0.000000 6.220655 2.484304 4.002334 1.010870 4.586456 3.193415 3.205418 2.118457 2.121836 5.240386 5.584762 4.473911 2.865920 5.924111 5.658786 5.576455 6.694319 4.862106 2.760852 4.220346 6.844598 6.868025 6.545925 7.743459 7.122056 7.819125 4.805697 0.000000 2.591242 6.581475 5.929725 4.421949 3.150852 2.986877 2.191273 4.246360 3.414388 3.743504 2.588027 1.081580 3.910739 5.101629 3.072387 3.357759 2.643142 2.133979 5.515247 3.391325 5.971282 3.523931 4.571844 3.156509 5.752603 3.560902 4.146713 5.388636 0.000000 4.547042 5.294205 6.484932 2.857358 5.873866 4.436077 3.436279 4.154854 2.172414 6.549616 6.358978 3.915214 1.084755 7.615357 6.316881 6.383634 7.199037 3.415347 5.312839 2.166082 8.458012 7.156556 7.368392 7.945944 8.347795 7.926744 6.473904 2.816421 4.995395 0.000000 8.162395 4.817226 2.689186 5.368118 2.720125 3.744641 5.063500 4.039754 5.899591 2.158619 3.812426 5.877685 7.260892 1.084871 4.760944 3.404303 4.275415 7.230627 3.618614 7.822860 2.144601 5.921675 3.874426 5.538869 3.393485 6.250773 2.268301 6.042619 5.687371 7.995132 0.000000 5.588488 5.289077 4.351351 4.244569 2.718732 2.858281 3.276686 3.577242 4.117941 4.236576 2.158334 3.695865 5.119137 5.043942 1.085575 5.025301 3.404317 4.764966 4.232832 5.372472 6.399572 2.146096 6.384681 3.875089 6.972373 3.394728 2.639261 5.051232 3.679018 5.937735 4.880697 0.000000 4.457565 6.069059 5.156009 4.508933 2.740166 2.915897 2.883884 4.000786 3.981057 2.168801 3.133214 2.782896 4.804367 3.409795 4.317728 1.082389 2.958073 3.839523 4.953189 4.720207 3.871718 5.163061 2.129283 4.094343 3.382760 5.071257 3.787700 5.426103 2.473776 5.762310 4.318801 4.870210 0.000000 5.477796 7.188663 5.626331 6.019836 2.768958 3.871627 4.213942 5.156068 5.585104 2.563574 2.184025 3.923936 6.530578 3.435317 3.418271 2.488775 1.080709 5.154649 5.854790 6.322285 4.089126 3.868302 3.333429 2.108669 4.046654 3.368205 3.472182 7.011184 3.060271 7.572047 4.034956 4.331601 2.522865 0.000000 2.621887 7.339680 8.005326 4.642661 6.431779 5.278635 3.887824 5.621147 3.379774 7.066436 6.416757 3.410999 2.147704 8.352041 6.372278 6.573367 6.882525 2.153061 6.998634 1.087528 9.135554 6.808007 7.543759 7.287678 8.776800 7.252644 7.266470 4.998999 4.279584 2.484427 8.901342 6.334645 5.649588 7.266496 0.000000 9.351533 6.392647 4.639419 6.962605 4.652936 5.533315 6.635100 5.809625 7.422587 3.367432 5.686395 7.288025 8.665850 2.154299 6.872803 3.875853 5.687084 8.539680 5.421163 9.149544 1.086042 7.928637 3.400179 6.926111 2.153979 7.951791 4.582187 7.564050 7.025250 9.367863 2.467340 7.160575 4.957714 5.001556 10.166197 0.000000 5.738008 7.742633 6.750866 6.413933 4.652785 5.003269 4.978849 5.935419 5.918709 5.977101 3.367481 4.702691 6.555799 6.851402 2.154177 6.504903 3.875864 5.458848 6.696014 6.329167 8.102923 1.086037 7.811893 3.400119 8.526265 2.153905 4.736287 7.232784 4.330964 7.431013 6.767447 2.469106 6.152114 4.954121 7.085120 8.884853 0.000000 6.385039 7.372669 6.380106 6.319394 4.653018 5.001757 5.164141 5.774524 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4.323658 2.728802 2.824083 3.288945 3.589374 4.192824 4.241266 2.177592 3.711787 5.223705 5.103140 1.096958 5.107607 3.430343 4.808209 4.262770 5.468720 6.475252 2.174509 6.477133 3.912207 7.068929 3.441597 2.758929 5.138104 3.598921 6.067367 4.916460 0.000000 4.642083 5.949231 5.169969 4.375843 2.803568 2.849863 2.825234 3.877232 3.871495 2.182159 3.371244 2.841336 4.700601 3.435176 4.536470 1.095539 3.480463 3.861506 4.873999 4.678989 3.917641 5.510932 2.172163 4.680500 3.440208 5.576884 3.821254 5.276998 2.692204 5.638677 4.341128 4.935706 0.000000 5.963217 7.360169 5.729781 6.267705 2.816177 4.014203 4.474787 5.308482 5.883041 2.546127 2.177121 4.249330 6.871070 3.168073 3.432263 2.785873 1.094856 5.511369 5.982456 6.698633 3.853739 3.916159 3.544302 2.175341 4.017551 3.441486 3.510442 7.248199 3.382513 7.915572 3.665979 4.339359 3.066832 0.000000 2.560449 7.348706 8.113855 4.699237 6.569249 5.347964 3.930092 5.681734 3.421481 7.165913 6.676069 3.445886 2.180249 8.551924 6.625523 6.631845 7.297605 2.171037 7.073434 1.093881 9.350408 7.190391 7.629485 7.815601 8.946416 7.769055 7.395743 5.112340 4.347784 2.525714 9.119884 6.438920 5.602703 7.638739 0.000000 9.560020 7.001301 5.159008 7.374825 4.727989 5.786078 6.874222 6.188700 7.755511 3.450900 5.574405 7.448776 8.992418 2.176791 6.850414 3.918117 5.463239 8.706965 5.912580 9.405711 1.095937 7.831832 3.438178 6.652981 2.180071 7.753029 4.640073 7.993790 7.105408 9.743879 2.504720 7.232344 5.013516 4.681693 10.418622 0.000000 6.125048 7.845132 6.772479 6.612154 4.726612 5.078687 5.158964 6.031820 6.163801 6.022978 3.453152 4.926276 6.866502 6.832572 2.174244 6.720202 3.917366 5.753303 6.758274 6.672629 8.099869 1.096022 8.003950 3.436232 8.624627 2.181566 4.882409 7.438894 4.450118 7.759133 6.657858 2.499673 6.460137 5.012150 7.441756 8.820285 0.000000 6.566941 7.455263 6.561983 6.372197 4.761566 5.091282 5.244971 5.840075 6.063927 3.449855 5.404241 5.240882 6.777140 3.914368 6.742741 2.175419 5.098449 6.031428 6.485868 6.748499 3.437413 7.632952 1.096179 6.227876 2.180095 7.415769 5.552089 7.110164 5.006875 7.570806 5.010432 7.237220 2.495186 4.224033 7.521893 4.346831 8.664328 0.000000 6.351780 9.324316 7.715979 8.016061 4.774112 5.821192 5.979393 7.186287 7.412814 4.971384 3.448990 5.334975 8.184061 5.535057 3.911424 5.171415 2.176463 6.344288 7.954814 7.705672 6.202282 3.436769 5.878843 1.096220 6.360687 2.178752 5.342332 9.023442 4.267396 9.270894 5.794827 5.008381 5.164791 2.497012 8.493652 6.881738 4.346517 6.355898 0.000000 8.844595 7.912449 6.571379 7.644238 5.483678 6.226954 6.879635 6.777322 7.717214 3.945820 6.263119 7.165656 8.690806 3.444275 7.671826 3.445593 5.915409 8.186251 6.918193 8.890265 2.182204 8.601133 2.182849 7.078910 1.095932 8.348408 5.869940 8.294865 6.844503 9.440545 4.348989 8.160634 4.344475 4.918346 9.765939 2.515947 9.663152 2.514606 7.131490 0.000000 6.432264 9.537188 8.145084 8.168329 5.493106 6.238540 6.262144 7.482438 7.539277 6.309848 3.949820 5.628730 8.193409 7.013694 3.443567 6.755869 3.448514 6.458545 8.276900 7.703116 8.006326 2.184375 7.780285 2.182470 8.356423 1.095896 5.873209 9.115983 4.741269 9.215963 7.018529 4.347697 6.558656 4.347222 8.412917 8.693372 2.517610 8.320410 2.515668 9.258466 0.000000 0.989366 8.500280 8.263930 6.006826 5.594138 5.138459 3.946121 6.229246 4.691444 6.054968 5.010062 2.535154 4.438042 7.424738 5.117959 5.457819 4.995860 1.987267 7.642505 3.244130 8.161203 5.212985 6.419710 5.091473 7.726168 5.200669 6.608077 6.860289 2.391388 5.389179 8.055676 5.528195 4.456671 5.338192 3.535315 9.230819 5.689012 6.327075 5.493654 8.536469 5.669482 0.000000 9.131355 0.993390 2.395628 3.668533 5.164448 4.527888 5.482676 3.220049 5.041179 5.639570 6.492851 6.906090 6.164248 5.773861 6.700147 6.435215 7.736725 7.731402 1.975694 7.423118 6.662504 8.055054 7.242081 8.940236 7.351171 9.087804 4.613140 3.323465 7.472811 6.228555 5.478705 5.963368 6.670447 7.895115 8.341586 7.049456 8.425239 8.005070 9.887305 8.178930 10.121339 9.425809 0.000000 0.2102371 0.1933144 0.1475419 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= 284 285 285 285 285 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 15951 LenP2D= 50311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.98D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 283 285 285 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1127.06771160623 -1127.21268295807 -0.144971351841 -1127.32043400122 -0.107751043149 -1126.40301772603 0.917416275186 -1127.41547500457 -1.012457278538 -1127.48642273085 -0.070947726288 -1127.49988276978 -0.013460038927 -1127.50096865311 -0.001085883329 -1127.50113435001 -0.000165696902 -1127.50116194443 -0.000027594419 -1127.50124020417 -0.000078259743 -1127.50124046988 -0.000000265709 -1127.50124079343 -0.000000323551 -1127.50124113481 -0.000000341372 -1127.50124121128 -0.000000076469 -1127.50124121282 -0.000000001544 -1127.50124121307 -0.000000000252 -1127.50124121305 0.000000000019 -1127.50124121313 -0.000000000079 -1127.50124121 19 1.123937990951e+03 -7.143712824743e+03 2.634942612804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401395. IVT= 282060 IEndB= 282060 NGot= 4160749568 MDV= 3220184214 LenX= 3220184214 LenY= 3220097337 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62197513e-01 5.68844900e-01 6.24817803e-02 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028642607 -0.004687701 -0.016752565 -0.015982894 0.030260344 -0.004554522 0.019141415 -0.020109844 0.008586060 -0.013711481 0.036430635 -0.003282897 0.010738576 -0.010040271 0.012777928 -0.001012816 -0.023473558 0.002026500 -0.001365882 -0.023450221 -0.004233064 0.005982419 0.003285546 0.003098764 -0.006220647 0.023691823 -0.000026549 -0.040119990 0.001235447 0.043303186 0.038951229 0.034442726 -0.025807010 -0.001919895 -0.000143810 -0.004863441 -0.003666889 0.001383813 -0.001897371 0.026717721 -0.002841981 0.003394441 -0.016814633 -0.003340241 0.020178776 -0.000201521 -0.003289711 -0.031569946 -0.005342573 -0.032160892 -0.006977343 0.027184389 -0.005014603 0.014381437 0.003788781 -0.002310321 0.002264807 -0.012660615 0.025840053 -0.003097074 0.013714245 -0.000089986 0.001399497 -0.007990193 0.002361754 0.010954827 -0.004213346 -0.001218073 -0.012751803 -0.002668244 -0.012573176 -0.004106501 0.010151877 -0.001416729 -0.009771611 -0.009813038 -0.011938396 0.001194424 0.006153480 0.006865415 0.001873003 0.003159248 0.006267493 0.002349014 0.004319025 -0.009096337 0.003460837 -0.002683045 0.006218039 -0.000815519 -0.002219676 0.002358350 0.006356053 0.001610228 0.007162701 0.001215269 -0.008339103 0.002073388 0.002418269 0.007424630 0.007193893 -0.004729674 -0.004690242 -0.001001560 -0.002593816 0.006804247 0.000057789 0.001142881 -0.004401462 0.000056460 0.005298836 -0.001734996 -0.000897140 -0.006701233 0.000200899 -0.006161071 -0.003499328 0.004721871 -0.000815767 -0.005082217 -0.004299458 -0.005227649 0.001628653 0.001526100 -0.015686175 -0.000529920 0.008424867 -0.000200455 0.004339942 0.043303186 0.012939339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1127.53416546224 -1127.53419726955 -0.000031807319 -1127.53419724906 0.000000020490 -1127.53419737997 -0.000000130904 -1127.53419740931 -0.000000029340 -1127.53419741322 -0.000000003913 -1127.53419741357 -0.000000000352 -1127.53419741357 0.000000000005 -1127.53419741354 0.000000000031 -1127.53419741 9 1.121942113563e+03 -7.028173619439e+03 2.578339626148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401395. IVT= 282060 IEndB= 282060 NGot= 4160749568 MDV= 3220184214 LenX= 3220184214 LenY= 3220097337 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.813250 -18.791278 -18.767187 -14.052190 -10.042270 -9.969387 -9.954720 -9.951310 -9.924130 -9.920467 -9.919526 -9.919059 -9.915283 -9.913881 -9.912024 -9.910055 -9.905001 -9.904876 -9.904409 -9.902335 -9.902001 -9.901577 -9.901023 -9.899712 -9.898836 -9.898294 -1.014811 -0.968184 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0.25931 0.51625 0.25849 0.51609 0.25771 0.51599 0.25663 0.48424 0.15910 0.47134 0.14068 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 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 H H H H H H H H H H H H H H H H H -0.437137 -0.467341 -0.247717 -0.435691 -0.477254 0.372481 0.098516 0.025869 0.196625 0.444889 0.393547 -0.557485 -0.325434 -0.422848 -0.365325 -0.386751 -0.394067 0.255198 0.093348 -0.342702 -0.232719 -0.241264 -0.247722 -0.253189 -0.245472 -0.250544 0.264243 0.338631 0.261220 0.240626 0.242221 0.238820 0.254633 0.258195 0.253144 0.225200 0.225425 0.224352 0.225264 0.226204 0.227373 0.356660 0.387976 0.00000 -2.19002691e-01 4.78138245e-01 -3.42642575e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5566 1.2153 -0.0871 1.3396 -150.7753 -126.2716 -147.8957 3.0584 -5.5578 7.3055 -9.1278 15.3759 -6.2481 3.0584 -5.5578 7.3055 70.0910 76.8923 1.7933 -28.8778 -3.5286 7.9532 13.0290 2.3887 18.4767 23.8006 -4802.6866 -3726.6225 -2170.5740 80.8154 -146.1624 287.8429 158.0056 -142.3794 113.7237 -1310.6051 -1152.2441 -1036.6295 38.5154 99.3374 106.2403 0 -1127.5341974 5.652E-9 3.277E-5 -6.786297,11.4316149,-4.6453179,2.2738617,-4.1320566,5.431495 C01 [X(C22H17N1O3)] -0.2190027 0.4781382 -0.0342643 @ -0.000003388 -0.000003579 -0.000010152 0.000003726 -0.000117741 -0.000016241 0.000022517 -0.000029616 0.000019826 0.000048154 0.000006103 0.000004868 0.000001106 -0.000090014 0.000010247 -0.000014852 0.000044133 -0.000014405 -0.000003780 -0.000051907 0.000016006 -0.000054577 -0.000039552 0.000006430 -0.000058752 0.000034038 -0.000026521 -0.000038351 0.000029100 0.000075384 0.000098737 0.000079467 -0.000072277 0.000018926 0.000025319 0.000016594 0.000047598 -0.000002992 0.000025866 0.000043920 -0.000022812 -0.000037615 -0.000075768 -0.000030955 0.000054956 0.000032725 -0.000008244 -0.000094500 -0.000023016 -0.000055692 0.000012916 -0.000000741 0.000004294 0.000001950 -0.000015010 0.000171724 0.000003356 -0.000024454 -0.000002802 -0.000014711 -0.000014067 0.000001548 0.000005700 0.000005502 0.000030484 -0.000000405 -0.000015841 0.000002503 0.000018323 -0.000011320 0.000010912 0.000015525 0.000009600 -0.000008511 -0.000000835 0.000015750 -0.000013741 -0.000010686 -0.000000224 0.000017897 -0.000001339 0.000000994 0.000000506 -0.000012300 -0.000004094 -0.000002180 0.000002633 -0.000005772 -0.000003218 -0.000005064 -0.000008571 0.000000584 0.000011426 0.000005297 0.000007024 -0.000004102 -0.000000376 -0.000009978 0.000013569 0.000005575 0.000023564 -0.000007254 0.000004768 -0.000004100 -0.000001882 -0.000001268 -0.000000503 0.000003510 0.000004045 0.000000613 -0.000000230 -0.000001419 -0.000000969 0.000004956 0.000004180 0.000002956 0.000002330 0.000001978 0.000002465 0.000005515 -0.000001959 0.000001864 -0.000005187 0.000000151 -0.000005740 -0.000000248 0.000002350 0.000007746 0.000004066 326.24029999999976 AuxInfo=1/0/N:25,26,21,23,22,24,14,16,15,17,20,13,12,10,11,18,7,9,5,6,8,19,4,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1/rA:43OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s5;s5;s7;s9;s10;s11;s10;s11;s1s12;s2s3s8;s13s18;s14;s15;s16;s17;s21s23;s22s24;s5;s4;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000040929 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,14,16,15,17,20,13,12,10,11,18,7,9,5,6,8,19,4,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1/rA:43OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s5;s5;s7;s9;s10;s11;s10;s11;s1s12;s2s3s8;s13s18;s14;s15;s16;s17;s21s23;s22s24;s5;s4;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16550.inp" -scrdir="/scratch/" chk=000040929-Freq.chk nprocshared=8 mem=31GB #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 000040929 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 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 (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| 0.000188 0.000047 0.090655 0.026395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.435812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2200.3577192174 294 692 294 90 90 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 43 43 43 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 0 326.24029999999976 AuxInfo=1/0/N:25,26,21,23,22,24,14,16,15,17,20,13,12,10,11,18,7,9,5,6,8,19,4,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1/rA:43OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s5;s5;s7;s9;s10;s11;s10;s11;s1s12;s2s3s8;s13s18;s14;s15;s16;s17;s21s23;s22s24;s5;s4;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.172620 0.000000 8.209501 2.336470 0.000000 5.572722 2.677571 3.676409 0.000000 5.803094 4.593091 3.141539 3.768549 0.000000 5.091726 3.743556 3.131595 2.302843 1.522921 0.000000 3.748543 4.571374 4.482012 2.287476 2.680002 1.446335 0.000000 6.009035 2.365027 2.438950 1.404504 2.602972 1.413718 2.286127 0.000000 4.200111 4.055187 4.713734 1.389209 3.822986 2.331782 1.443843 2.274904 0.000000 6.310966 5.153257 3.627338 4.510312 1.538325 2.527851 3.495070 3.402642 4.574315 0.000000 5.424015 5.903941 4.455823 4.786458 1.544484 2.551464 3.163959 3.818978 4.509710 2.585620 0.000000 2.472348 5.997449 5.767781 3.626889 3.386532 2.637346 1.426154 3.698246 2.474442 4.051160 3.298852 0.000000 3.699649 5.172082 6.097229 2.545275 5.120276 3.684721 2.501771 3.664789 1.415941 5.802722 5.613343 2.889505 0.000000 7.717296 5.519037 3.632599 5.507250 2.551646 3.687194 4.830927 4.265572 5.805452 1.417238 3.512494 5.461242 7.090874 0.000000 5.478845 6.100360 4.869619 4.938142 2.552715 3.059564 3.462814 4.133146 4.634424 3.894898 1.420521 3.564705 5.629888 4.770251 0.000000 5.699227 5.843366 4.735780 4.753972 2.587961 3.059641 3.502199 3.980848 4.537805 1.419076 3.361249 3.756639 5.539295 2.438908 4.684174 0.000000 5.620064 7.169937 5.599224 5.988179 2.599859 3.725183 4.133990 5.060308 5.563117 2.945019 1.416157 3.878164 6.539926 3.707489 2.436516 3.405006 0.000000 1.409881 6.768078 6.910856 4.163122 4.766040 3.839910 2.429317 4.641417 2.794124 5.368231 4.661257 1.403703 2.461423 6.784380 4.752512 4.889711 5.154669 0.000000 7.456978 1.420016 1.257954 2.485638 3.215082 2.596167 3.718322 1.454820 3.652204 3.837929 4.556340 5.107958 4.984015 4.236969 4.874353 4.684495 5.796215 6.095143 0.000000 2.396302 6.430935 7.058137 3.755329 5.486505 4.254454 2.837367 4.637793 2.413603 6.118607 5.658682 2.478626 1.401676 7.499583 5.663729 5.671361 6.353669 1.430567 6.053161 0.000000 8.474974 6.469961 4.735338 6.517180 3.861549 4.866505 5.866220 5.384220 6.785671 2.462217 4.740047 6.390523 7.986804 1.413522 6.072689 2.822222 4.652371 7.630217 5.319934 8.346399 0.000000 5.722517 7.463949 6.228325 6.203918 3.863089 4.405377 4.570179 5.507738 5.742023 5.049187 2.464373 4.313106 6.547233 5.866707 1.410439 5.718439 2.821377 5.308808 6.267363 6.346977 7.089182 0.000000 6.685164 6.747132 5.625528 5.891292 3.883462 4.407081 4.827316 5.158998 5.735017 2.460398 4.627196 5.008389 6.643659 2.818214 6.003668 1.412516 4.413351 6.004079 5.681212 6.747162 2.442491 6.965542 0.000000 5.857315 8.365184 6.817592 7.071993 3.896064 4.893776 5.099755 6.237210 6.517650 4.359544 2.461261 4.576307 7.347176 5.041599 2.815256 4.728247 1.415431 5.672363 7.012203 6.971352 5.918484 2.440589 5.652544 0.000000 8.027744 7.034549 5.632590 6.689161 4.387777 5.163526 5.870301 5.768561 6.761276 2.849889 5.201978 6.206870 7.797193 2.449649 6.602625 2.452081 4.954846 7.300025 5.961985 8.023255 1.413500 7.574981 1.414729 6.191595 0.000000 5.908744 8.500755 7.093647 7.171499 4.397340 5.176474 5.289246 6.431811 6.601106 5.243657 2.853926 4.772208 7.355672 5.986989 2.449402 5.743116 2.454040 5.746816 7.220212 6.972402 7.030538 1.415723 6.822738 1.412640 7.405322 0.000000 6.791450 4.210182 2.379616 4.030624 1.107819 2.114606 3.475970 2.687917 4.402226 2.127233 2.140690 4.353457 5.774490 2.561438 2.811263 3.432748 3.245224 5.702716 2.797649 6.304739 3.969006 4.131428 4.578777 4.440368 4.797803 4.803169 0.000000 6.340181 2.362642 3.990933 1.018476 4.681454 3.271432 3.281373 2.138119 2.169053 5.363788 5.753407 4.570833 2.943105 6.243895 5.844933 5.612548 6.981331 4.945359 2.733204 4.299109 7.199246 7.104305 6.656198 8.069159 7.387760 8.129715 4.811849 0.000000 2.750200 6.627251 6.020757 4.482876 3.209747 2.976142 2.195507 4.265668 3.474487 3.789757 2.726859 1.095894 3.985211 5.157769 3.133181 3.514170 2.985800 2.183151 5.569135 3.474785 6.060781 3.696452 4.737346 3.571558 5.890858 3.894864 4.233117 5.472305 0.000000 4.568981 5.264095 6.566572 2.890601 6.018579 4.527025 3.499025 4.214134 2.197254 6.680745 6.612802 3.984263 1.094783 7.904043 6.579570 6.431602 7.594266 3.456626 5.367827 2.173032 8.771046 7.513187 7.467535 8.419165 8.582697 8.387917 6.575235 2.905242 5.079936 0.000000 8.346301 5.359804 3.196444 5.727311 2.733143 3.947340 5.254251 4.372909 6.182722 2.174039 3.626832 5.997079 7.540974 1.096215 4.683797 3.431708 3.988042 7.361696 4.069251 8.040501 2.178357 5.773455 3.914313 5.226174 3.441887 6.010148 2.289197 6.407445 5.705630 8.321240 0.000000 5.710175 5.363096 4.377652 4.323658 2.728801 2.824083 3.288945 3.589375 4.192824 4.241266 2.177591 3.711787 5.223705 5.103139 1.096957 5.107607 3.430343 4.808209 4.262770 5.468720 6.475252 2.174509 6.477132 3.912207 7.068929 3.441597 2.758928 5.138104 3.598921 6.067367 4.916459 0.000000 4.642083 5.949231 5.169969 4.375842 2.803569 2.849863 2.825234 3.877233 3.871495 2.182160 3.371244 2.841337 4.700602 3.435175 4.536471 1.095539 3.480462 3.861506 4.874000 4.678990 3.917641 5.510932 2.172162 4.680500 3.440208 5.576885 3.821254 5.276998 2.692204 5.638677 4.341127 4.935706 0.000000 5.963217 7.360169 5.729781 6.267704 2.816177 4.014203 4.474786 5.308482 5.883041 2.546127 2.177121 4.249330 6.871071 3.168074 3.432263 2.785874 1.094855 5.511368 5.982457 6.698634 3.853740 3.916159 3.544302 2.175341 4.017552 3.441486 3.510441 7.248199 3.382513 7.915572 3.665979 4.339358 3.066833 0.000000 2.560449 7.348705 8.113854 4.699237 6.569248 5.347963 3.930093 5.681733 3.421480 7.165912 6.676069 3.445885 2.180249 8.551922 6.625522 6.631845 7.297604 2.171037 7.073434 1.093881 9.350407 7.190390 7.629484 7.815601 8.946416 7.769054 7.395742 5.112340 4.347784 2.525714 9.119883 6.438920 5.602703 7.638739 0.000000 9.560020 7.001302 5.159008 7.374825 4.727990 5.786078 6.874222 6.188700 7.755511 3.450900 5.574405 7.448776 8.992419 2.176792 6.850415 3.918118 5.463239 8.706965 5.912581 9.405711 1.095938 7.831833 3.438178 6.652981 2.180072 7.753029 4.640074 7.993790 7.105408 9.743879 2.504721 7.232344 5.013517 4.681694 10.418622 0.000000 6.125048 7.845132 6.772479 6.612154 4.726612 5.078687 5.158963 6.031820 6.163801 6.022978 3.453151 4.926277 6.866503 6.832571 2.174243 6.720202 3.917367 5.753303 6.758275 6.672629 8.099869 1.096022 8.003949 3.436232 8.624627 2.181566 4.882409 7.438893 4.450118 7.759133 6.657857 2.499673 6.460137 5.012149 7.441756 8.820285 0.000000 6.566941 7.455263 6.561983 6.372197 4.761566 5.091282 5.244970 5.840075 6.063926 3.449855 5.404242 5.240882 6.777140 3.914367 6.742742 2.175419 5.098448 6.031429 6.485869 6.748499 3.437413 7.632952 1.096179 6.227876 2.180095 7.415769 5.552088 7.110164 5.006875 7.570806 5.010432 7.237219 2.495185 4.224034 7.521892 4.346832 8.664328 0.000000 6.351780 9.324316 7.715980 8.016061 4.774113 5.821192 5.979393 7.186288 7.412814 4.971384 3.448990 5.334975 8.184061 5.535058 3.911424 5.171415 2.176463 6.344288 7.954815 7.705672 6.202282 3.436769 5.878842 1.096220 6.360687 2.178752 5.342333 9.023442 4.267395 9.270893 5.794827 5.008381 5.164791 2.497012 8.493651 6.881738 4.346517 6.355898 0.000000 8.844595 7.912449 6.571378 7.644237 5.483679 6.226953 6.879634 6.777321 7.717213 3.945819 6.263119 7.165656 8.690806 3.444275 7.671826 3.445593 5.915409 8.186251 6.918193 8.890265 2.182203 8.601133 2.182849 7.078910 1.095932 8.348408 5.869939 8.294864 6.844502 9.440545 4.348989 8.160634 4.344475 4.918346 9.765939 2.515947 9.663152 2.514606 7.131491 0.000000 6.432263 9.537187 8.145083 8.168329 5.493105 6.238539 6.262144 7.482438 7.539276 6.309848 3.949820 5.628730 8.193408 7.013694 3.443567 6.755869 3.448514 6.458544 8.276900 7.703115 8.006326 2.184374 7.780285 2.182469 8.356422 1.095895 5.873209 9.115982 4.741268 9.215962 7.018529 4.347696 6.558656 4.347222 8.412916 8.693372 2.517609 8.320410 2.515668 9.258466 0.000000 0.989366 8.500281 8.263930 6.006826 5.594139 5.138459 3.946122 6.229247 4.691445 6.054969 5.010063 2.535155 4.438042 7.424738 5.117960 5.457820 4.995860 1.987268 7.642507 3.244131 8.161204 5.212985 6.419710 5.091473 7.726169 5.200669 6.608078 6.860289 2.391388 5.389179 8.055677 5.528195 4.456672 5.338192 3.535315 9.230819 5.689012 6.327075 5.493654 8.536469 5.669482 0.000000 9.131355 0.993390 2.395628 3.668533 5.164448 4.527889 5.482676 3.220050 5.041180 5.639570 6.492851 6.906090 6.164249 5.773861 6.700148 6.435216 7.736725 7.731403 1.975694 7.423118 6.662505 8.055054 7.242081 8.940237 7.351171 9.087805 4.613140 3.323465 7.472812 6.228556 5.478705 5.963368 6.670447 7.895115 8.341587 7.049457 8.425239 8.005070 9.887305 8.178930 10.121339 9.425810 0.000000 C22H17NO3 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 0 326.24029999999976 AuxInfo=1/0/N:25,26,21,23,22,24,14,16,15,17,20,13,12,10,11,18,7,9,5,6,8,19,4,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1/rA:43OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s5;s5;s7;s9;s10;s11;s10;s11;s1s12;s2s3s8;s13s18;s14;s15;s16;s17;s21s23;s22s24;s5;s4;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2102371 0.1933144 0.1475419 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= 18145 NPrTT= 94125 LenC2= 15951 LenP2D= 50311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.98D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 285 285 285 285 285 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1127.13618280835 -1127.26510736712 -0.128924558772 -1127.34755448684 -0.082447119719 -1126.55622817422 0.791326312614 -1127.46538872357 -0.909160549348 -1127.51663007960 -0.051241356034 -1127.53301484061 -0.016384761004 -1127.53392898974 -0.000914149134 -1127.53409327366 -0.000164283919 -1127.53413307224 -0.000039798581 -1127.53415601873 -0.000022946492 -1127.53415574080 0.000000277938 -1127.53415651116 -0.000000770367 -1127.53415659592 -0.000000084759 -1127.53415669198 -0.000000096056 -1127.53415669444 -0.000000002465 -1127.53415669459 -0.000000000141 -1127.53415669461 -0.000000000020 -1127.53415669462 -0.000000000013 -1127.53415669 19 1.121942384704e+03 -7.028173906413e+03 2.578339645797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401879. IVT= 282544 IEndB= 282544 NGot= 4160749568 MDV= 3220183730 LenX= 3220183730 LenY= 3220096853 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= 43365 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953132102. 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 7.77D+02 1.58D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.28D+02 3.13D+00. 129 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 9.70D-01 9.15D-02. 129 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 8.44D-04 2.58D-03. 105 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 2.04D-07 3.39D-05. 21 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 2.24D-11 3.65D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 4.03D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 645 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.127 -19.495 266.632 -13.923 21.406 212.633 599.078 -56.633 528.313 -76.224 87.945 428.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4565.300S Tue May 9 16:45:39 2017 -18.81325 -18.79128 -18.76719 -14.05219 -10.04227 -9.96940 -9.95472 -9.95131 -9.92412 -9.92047 -9.91952 -9.91904 -9.91527 -9.91389 -9.91201 -9.91007 -9.90500 -9.90488 -9.90440 -9.90233 -9.90200 -9.90158 -9.90102 -9.89971 -9.89883 -9.89829 -1.01481 -0.96819 -0.93598 -0.91209 -0.78667 -0.77561 -0.76922 -0.74362 -0.70466 -0.69348 -0.67435 -0.67290 -0.66908 -0.66709 -0.62778 -0.61473 -0.56648 -0.55089 -0.54697 -0.54218 -0.53559 -0.52823 -0.50522 -0.50284 -0.48218 -0.47208 -0.46295 -0.44743 -0.42142 -0.41807 -0.41317 -0.40988 -0.40708 -0.40165 -0.39962 -0.39129 -0.38660 -0.37754 -0.37333 -0.36927 -0.36686 -0.36596 -0.35954 -0.34853 -0.34447 -0.34335 -0.32807 -0.31687 -0.31360 -0.30659 -0.30281 -0.29702 -0.29199 -0.28944 -0.27910 -0.27256 -0.25805 -0.23964 -0.22597 -0.22046 -0.21811 -0.21510 -0.20174 -0.18509 -0.09247 -0.04309 -0.03623 -0.03430 -0.02885 -0.02773 -0.00883 0.02892 0.03514 0.04992 0.07298 0.08630 0.09069 0.09322 0.09832 0.10251 0.11714 0.12110 0.12190 0.13055 0.13280 0.13426 0.13809 0.14153 0.14258 0.14547 0.15239 0.15783 0.16019 0.16822 0.17187 0.18060 0.19605 0.19794 0.20444 0.21104 0.21371 0.22346 0.22897 0.23151 0.23340 0.23894 0.24993 0.26219 0.26307 0.26486 0.27162 0.27497 0.27929 0.28731 0.29203 0.29334 0.29546 0.30100 0.31132 0.31322 0.31994 0.32663 0.33135 0.33637 0.34595 0.34751 0.35292 0.35493 0.35861 0.36253 0.36330 0.37096 0.37321 0.37807 0.38001 0.38427 0.38735 0.39556 0.39995 0.40338 0.40588 0.41031 0.41259 0.42099 0.42619 0.42811 0.43478 0.43796 0.44506 0.44880 0.45784 0.46330 0.46932 0.48189 0.48297 0.48718 0.49415 0.50803 0.51421 0.52166 0.52691 0.53285 0.54029 0.54665 0.55556 0.57057 0.57746 0.58770 0.59283 0.59564 0.60693 0.61299 0.61837 0.63009 0.63397 0.64187 0.64753 0.65156 0.67698 0.68284 0.68480 0.69442 0.69983 0.70443 0.70992 0.71610 0.72477 0.73713 0.74303 0.77055 0.77949 0.79101 0.81886 0.82708 0.83384 0.84374 0.86333 0.87453 0.88591 0.89952 0.91003 0.92001 0.92690 0.93762 0.94734 0.95256 0.96046 0.97039 0.97891 0.99195 1.00269 1.01473 1.03387 1.05764 1.06502 1.08166 1.08696 1.09781 1.11563 1.14333 1.14421 1.15316 1.16366 1.18916 1.19627 1.20510 1.22441 1.26032 1.28281 1.29955 1.30479 1.35616 1.38044 1.40939 1.45460 1.48509 1.49808 1.51001 1.54643 1.63567 1.73398 1.73869 22.26409 22.37255 22.39553 22.45446 22.53823 22.55770 22.56457 22.56818 22.56999 22.58348 22.61268 22.65100 22.65490 22.69013 22.69244 22.70183 22.70533 22.75827 22.76097 22.78367 22.79374 22.81321 31.51050 41.46313 41.52335 41.54790 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 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 H H H H H H H H H H H H H H H H H -0.437123 -0.467327 -0.247705 -0.435680 -0.476990 0.372477 0.098425 0.025734 0.196772 0.444786 0.393650 -0.557469 -0.325430 -0.422704 -0.365241 -0.386858 -0.394299 0.255138 0.093364 -0.342736 -0.232754 -0.241327 -0.247732 -0.253113 -0.245429 -0.250573 0.264156 0.338631 0.261240 0.240609 0.242189 0.238772 0.254635 0.258266 0.253150 0.225218 0.225455 0.224343 0.225241 0.226186 0.227397 0.356669 0.387986 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 N C C C C C C C C C C C C C C C C C C C C C C -0.080454 -0.079341 -0.247705 -0.097049 -0.212834 0.372477 0.098425 0.025734 0.196772 0.444786 0.393650 -0.296228 -0.084822 -0.180515 -0.126469 -0.132222 -0.136033 0.255138 0.093364 -0.089586 -0.007536 -0.015872 -0.023389 -0.027872 -0.019243 -0.023175 0.00000 -3.48660016e-01 -3.94048715e-01 3.13724671e-02 2.94127212e+02 -1.94954049e+01 2.66632342e+02 -1.39231933e+01 2.14061802e+01 2.12632668e+02 -7.7024 -6.3124 -0.0006 -0.0001 0.0004 2.1378 16.1101 26.0916 39.2764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9128 26.0734 39.2436 47.9369 57.8184 68.3194 71.8896 88.8996 129.8444 149.6157 162.8940 192.9333 221.8181 237.6788 260.8085 287.2916 306.9420 332.6731 348.7593 368.1208 395.6663 402.0885 404.1986 424.8010 429.6786 473.6626 494.8965 501.6586 536.7051 558.0636 584.7253 588.0726 603.6046 609.1812 613.8925 618.3964 641.5562 658.8328 668.1416 701.1161 705.5734 712.6158 735.8050 751.0711 754.5534 768.9431 810.3267 816.8481 839.9597 845.4571 852.1168 854.0461 860.9631 869.6174 924.0457 931.5441 942.1714 945.1552 976.9353 983.0430 990.3658 990.9075 994.4446 996.8454 1018.1098 1027.2264 1029.4107 1080.9605 1085.3431 1095.3183 1120.4496 1143.8212 1170.9536 1171.8046 1174.1178 1179.1668 1192.2873 1193.3423 1208.4103 1220.7387 1247.5508 1263.0332 1274.8510 1294.3115 1322.4428 1327.8390 1340.8925 1350.7604 1376.9013 1385.8432 1423.0756 1433.5777 1437.7679 1442.8636 1457.6478 1481.8276 1482.5937 1489.3416 1539.8071 1588.4768 1590.3746 1591.7665 1609.2757 1612.6744 1632.9933 1652.0923 2991.9484 3116.8755 3120.2311 3124.5121 3127.0097 3136.4978 3138.0301 3139.1893 3144.7582 3147.8413 3150.7279 3162.1135 3162.8592 3175.4989 3549.1226 3581.9067 3606.0615 4.1574 5.9355 4.0262 5.4143 5.2509 5.7850 6.6393 8.8983 7.2655 5.4517 4.9490 6.3979 4.4832 4.5197 6.0834 4.8334 6.5600 5.5168 9.2358 1.1620 6.4218 2.8449 2.8292 4.7032 2.6978 3.5665 3.9663 6.4187 1.4649 5.6014 1.6496 2.5543 2.0223 4.9110 6.0353 6.2953 4.8840 5.6498 5.7722 2.7004 1.8266 2.2739 6.4070 2.5967 3.0412 2.5612 1.5405 3.7902 3.0257 2.3088 2.0134 1.5117 1.2914 4.1378 1.4739 1.7312 1.3322 3.6828 1.3940 1.3939 5.8980 5.1212 1.3736 1.3163 3.0241 2.3402 2.1810 1.6864 1.6097 2.5245 1.5124 1.4221 1.1196 1.0609 2.1099 1.6718 1.1244 1.1205 2.3477 1.7431 2.0760 1.6089 2.0103 1.7702 1.3530 2.3302 1.5692 2.1398 7.6975 5.1657 7.5385 2.6050 2.6474 2.1083 4.3550 2.2284 2.2321 4.8448 7.9313 6.0453 6.0886 5.9411 5.9638 6.0281 7.5729 8.2774 1.0819 1.0858 1.0843 1.0871 1.0877 1.0922 1.0927 1.0923 1.0894 1.0961 1.0947 1.1014 1.1008 1.0961 1.0646 1.0660 1.0809 0.0006 0.0024 0.0037 0.0073 0.0103 0.0159 0.0202 0.0414 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