Gaussian 09 GINC-KIMIK2020 CBGUSER 000145208 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.22409999999985 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,22,11,13,12,14,9,10,5,7,6,8,15,2,3,4,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;;;s5s9;s6s10;s7s9;s8s10;s1s4;s5;s6;s7;s8;s9;s10;s15;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10385.inp" -scrdir="/scratch/" chk=000145208.chk nprocshared=4 mem=7GB #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 000145208 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 48 4 5 7 4 6 8 15 11 16 12 17 13 18 14 19 11 13 20 12 14 21 23 24 25 26 22 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.3896 0.9726 1.4949 1.3777 1.3777 1.4598 1.3948 1.395 1.3651 1.3949 1.4954 1.3949 1.4954 1.3948 1.4955 1.3948 1.4954 1.3949 1.395 1.4914 1.3948 1.3949 1.4915 1.0877 1.0877 1.0877 1.0877 1.5046 1.107 1.0828 1.0826 1.0825 1.107 1.0831 1.0828 1.0827 1.107 1.0826 1.1071 1.083 1.0954 1.0945 1.0953 1.0946 1.0954 1.0954 1.0916 1.0955 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 4 4 5 4 4 6 2 2 3 2 2 11 3 3 12 2 2 13 3 3 14 11 11 13 12 12 14 5 5 9 6 6 10 7 7 9 8 8 10 1 1 4 5 5 5 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 15 15 15 45 45 46 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 48 5 7 7 6 8 8 3 15 15 11 16 16 12 17 17 13 18 18 14 19 19 13 20 20 14 21 21 9 23 23 10 24 24 9 25 25 10 26 26 4 22 22 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 108.0412 118.7311 118.7411 122.5278 119.9944 119.9996 120.006 121.5089 117.2129 121.277 118.7312 122.8878 118.3809 119.9948 121.6268 118.3783 118.7402 122.8775 118.3823 119.9966 121.6144 118.389 120.0005 120.0037 119.9958 120.0062 119.999 119.9948 120.0055 120.2928 119.7015 119.9995 120.2922 119.7082 119.9948 120.2925 119.7126 119.9969 120.2935 119.7095 121.0095 113.5176 125.4728 104.3426 114.0204 111.5535 95.7674 98.0701 126.8943 111.5621 104.3905 113.8668 98.1006 126.9621 95.8348 113.9889 111.5971 104.3279 126.8887 95.7711 98.0666 111.5923 104.3554 113.9248 98.075 126.9266 95.7956 111.1648 110.061 111.1668 108.693 106.9607 108.6922 110.0599 111.1608 111.163 108.6996 108.6929 106.9627 115.0236 109.6348 109.6257 107.1632 107.0781 108.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 5 5 7 7 4 4 7 7 4 4 5 5 6 6 8 8 4 4 8 8 4 4 6 6 2 2 3 3 2 2 16 16 2 2 2 11 11 11 3 3 17 17 3 3 3 12 12 12 2 2 18 18 2 2 2 13 13 13 3 3 19 19 3 3 3 14 14 14 13 13 20 20 11 11 20 20 11 11 11 13 13 13 14 14 21 21 12 12 21 21 12 12 12 14 14 14 1 1 1 4 4 4 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 4 4 4 4 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 15 15 15 15 11 11 11 11 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 14 14 14 14 19 19 19 19 19 19 11 11 11 11 13 13 13 13 20 20 20 20 20 20 12 12 12 12 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 4 22 3 15 3 15 11 16 11 16 13 18 13 18 2 15 2 15 12 17 12 17 14 19 14 19 1 22 1 22 9 23 9 23 27 28 29 27 28 29 10 24 10 24 30 31 32 30 31 32 9 25 9 25 33 34 35 33 34 35 10 26 10 26 36 37 38 36 37 38 5 23 5 23 7 25 7 25 39 40 41 39 40 41 6 24 6 24 8 26 8 26 42 43 44 42 43 44 45 46 47 45 46 47 -179.8525 0.0077 90.0012 -89.5904 -89.9941 90.4143 179.9915 -0.0131 -0.0134 179.982 -179.9875 -0.0458 0.0174 179.9591 90.0021 -90.4228 -89.9986 89.5765 179.9939 -0.0162 -0.0053 179.9845 -179.985 -0.0418 0.0143 179.9575 179.4324 -0.4102 -0.1602 179.9972 -0.0001 179.8485 -179.9957 -0.1471 147.3954 44.245 -107.725 -32.6093 -135.7596 72.2704 -0.0107 179.8482 179.9991 -0.1419 -107.6424 147.4173 44.2208 72.3476 -32.5927 -135.7892 -0.0079 -179.8685 -179.9523 0.187 -44.1199 107.8599 -147.2554 135.8221 -72.1982 32.6866 -0.0071 -179.864 -179.9522 0.191 107.7847 -147.3096 -44.1553 -72.2712 32.6345 135.7889 0.009 -179.8405 -179.9981 0.1524 -0.0049 179.8565 -179.9979 -0.1364 -30.4688 90.0129 -149.505 149.5242 -89.9941 30.4879 0.0179 -179.8419 -179.9958 0.1444 -0.0089 179.8487 -179.9952 -0.1376 90.0522 -149.4612 -30.4275 -89.9615 30.5251 149.5588 179.5661 -59.616 58.8659 -0.5811 120.2368 -121.2812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 248 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15466 LenP2D= 49085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.41D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00140 0.00167 0.00243 0.00332 0.00602 0.00782 0.00888 0.01059 0.01213 0.01444 0.01547 0.01645 0.01694 0.01710 0.01752 0.01936 0.02020 0.02098 0.02117 0.02150 0.02159 0.02167 0.02178 0.02232 0.02281 0.02668 0.02795 0.03431 0.05261 0.06051 0.06754 0.06993 0.07050 0.07147 0.07167 0.07178 0.07212 0.07252 0.07274 0.07305 0.07328 0.07372 0.07501 0.09921 0.13917 0.14814 0.15321 0.15744 0.15773 0.15861 0.15910 0.15932 0.15950 0.15988 0.15995 0.15997 0.16001 0.16002 0.16007 0.16008 0.16022 0.16027 0.16038 0.16057 0.16103 0.16107 0.16162 0.16249 0.16379 0.16444 0.19576 0.21203 0.23286 0.23505 0.23523 0.23621 0.24303 0.24878 0.24989 0.25037 0.25086 0.25499 0.25863 0.26776 0.29310 0.31945 0.32118 0.32722 0.32918 0.32941 0.32993 0.33154 0.33201 0.33311 0.33468 0.33826 0.34026 0.34135 0.34185 0.34198 0.34211 0.34231 0.34287 0.34341 0.34716 0.34777 0.35070 0.35077 0.35086 0.35097 0.35507 0.35550 0.35632 0.35691 0.35753 0.36076 0.36224 0.36791 0.37902 0.39625 0.40669 0.41875 0.42250 0.44567 0.45478 0.46252 0.46469 0.46553 0.46771 0.47364 0.47922 0.49113 0.52220 0.53346 0.57621 0.65629 0.76478 RFO step: Lambda=-5.64014434D-09. 1 2 0.00037104 0.00000023 0.00000022 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.68190 1.86944 2.85215 2.71849 2.71138 2.85112 2.71297 2.71207 2.59762 2.67017 2.87158 2.67328 2.87255 2.68237 2.87787 2.67819 2.86976 2.67670 2.66448 2.87051 2.67277 2.66760 2.87074 2.07495 2.07488 2.07513 2.07517 2.85607 2.08586 2.08724 2.08768 2.08801 2.08609 2.08666 2.08115 2.08847 2.09350 2.08747 2.08960 2.08547 2.09160 2.09072 2.08580 2.09353 2.08705 2.08801 2.07823 2.09764 2.09416 1.92068 2.10135 2.11832 2.06324 2.10709 2.11008 2.06508 2.08352 2.08760 2.11206 2.09345 2.12994 2.05953 2.09316 2.13401 2.05572 2.09082 2.15465 2.03750 2.08949 2.15034 2.04333 2.04924 2.11193 2.12200 2.04910 2.11528 2.11863 2.13394 2.06970 2.07951 2.13326 2.06967 2.08023 2.13566 2.06829 2.07917 2.13620 2.06758 2.07940 2.06913 1.99247 2.22144 1.93130 1.94653 1.95236 1.88485 1.88606 1.85947 1.95668 1.92952 1.94444 1.88330 1.86463 1.88194 1.96051 1.92582 1.94281 1.89333 1.87249 1.86527 1.93493 1.92044 1.95969 1.88902 1.89530 1.86172 1.94284 1.94359 1.94550 1.86683 1.87963 1.88192 1.93940 1.94596 1.94663 1.87241 1.87009 1.88577 1.94036 1.91996 1.95018 1.88151 1.89140 1.87801 -3.01729 0.10675 0.99224 -2.14963 -2.12374 1.01758 -3.12429 0.04284 -0.00752 -3.12357 3.12496 0.00630 0.00843 -3.11022 0.93954 -2.20177 -2.15493 0.98695 -3.08729 0.08085 0.00836 -3.10668 3.08226 -0.05106 -0.01331 3.13656 -2.98113 0.18058 0.16018 -2.96129 0.00275 -3.13027 3.11982 -0.01320 2.97906 0.88050 -1.20012 -0.13747 -2.23603 1.96654 -0.00228 -3.13608 3.11394 -0.01986 -1.20945 2.97156 0.87925 1.95815 -0.14403 -2.23634 -0.00468 -3.13411 3.11549 -0.01394 0.32103 2.43601 -1.77923 -2.79827 -0.68329 1.38466 0.01259 -3.12688 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0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00007 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00065 -0.00080 0.00003 -0.00002 -0.00005 -0.00010 -0.00015 -0.00007 -0.00007 0.00000 0.00018 0.00012 0.00011 0.00004 0.00008 0.00013 0.00002 0.00007 -0.00010 -0.00003 -0.00004 0.00003 0.00009 0.00002 0.00003 -0.00004 -0.00014 0.00004 -0.00019 -0.00001 0.00004 0.00007 -0.00004 0.00000 -0.00007 -0.00006 -0.00008 0.00001 0.00002 0.00000 0.00003 0.00004 -0.00004 -0.00003 -0.00011 -0.00010 -0.00011 -0.00005 -0.00003 -0.00004 -0.00011 -0.00007 -0.00004 -0.00001 0.00006 0.00007 0.00007 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00007 0.00002 0.00008 0.00009 0.00007 0.00001 0.00002 -0.00001 -0.00003 -0.00007 -0.00026 -0.00030 0.00007 0.00003 0.00030 0.00027 -0.00136 -0.00134 -0.00128 -0.00160 -0.00158 -0.00152 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00044 -0.00044 -0.00044 -0.00044 -0.00043 -0.00043 -0.00006 -0.00007 -0.00005 -0.00023 -0.00024 -0.00022 2.68191 1.86945 2.85215 2.71853 2.71136 2.85113 2.71297 2.71208 2.59763 2.67017 2.87159 2.67328 2.87255 2.68239 2.87788 2.67819 2.86977 2.67674 2.66446 2.87051 2.67277 2.66760 2.87074 2.07495 2.07488 2.07514 2.07517 2.85607 2.08586 2.08723 2.08769 2.08801 2.08609 2.08666 2.08115 2.08846 2.09350 2.08747 2.08960 2.08546 2.09160 2.09068 2.08582 2.09353 2.08705 2.08801 2.07823 2.09764 2.09417 1.92070 2.10136 2.11832 2.06323 2.10709 2.11009 2.06508 2.08354 2.08757 2.11208 2.09345 2.12992 2.05954 2.09317 2.13401 2.05572 2.09083 2.15468 2.03746 2.08948 2.15035 2.04332 2.04923 2.11196 2.12198 2.04911 2.11527 2.11863 2.13394 2.06970 2.07951 2.13325 2.06968 2.08023 2.13566 2.06825 2.07921 2.13621 2.06758 2.07939 2.06915 1.99246 2.22142 1.93129 1.94652 1.95236 1.88485 1.88606 1.85950 1.95667 1.92952 1.94444 1.88330 1.86464 1.88194 1.96050 1.92582 1.94282 1.89334 1.87248 1.86526 1.93494 1.92044 1.95968 1.88902 1.89531 1.86170 1.94284 1.94358 1.94553 1.86685 1.87955 1.88195 1.93940 1.94596 1.94664 1.87242 1.87009 1.88577 1.94035 1.91994 1.95020 1.88151 1.89138 1.87802 -3.01793 0.10595 0.99227 -2.14965 -2.12379 1.01748 -3.12444 0.04276 -0.00759 -3.12357 3.12514 0.00642 0.00854 -3.11018 0.93962 -2.20165 -2.15491 0.98702 -3.08739 0.08082 0.00832 -3.10665 3.08235 -0.05104 -0.01328 3.13651 -2.98128 0.18062 0.15998 -2.96130 0.00278 -3.13020 3.11978 -0.01320 2.97899 0.88045 -1.20019 -0.13746 -2.23601 1.96654 -0.00226 -3.13605 3.11390 -0.01989 -1.20956 2.97146 0.87914 1.95810 -0.14406 -2.23638 -0.00478 -3.13418 3.11544 -0.01396 0.32109 2.43609 -1.77915 -2.79827 -0.68328 1.38467 0.01259 -3.12692 -3.13671 0.00697 2.65365 -1.54046 0.53023 -0.47994 1.60912 -2.60337 0.00120 3.13413 3.13629 -0.01395 -0.00019 3.12914 -3.13525 -0.00592 -1.11341 0.96819 3.07076 2.02141 -2.18018 -0.07760 0.00102 3.13476 -3.12083 0.01291 -0.00624 3.13326 3.11557 -0.02812 1.47262 -2.72266 -0.61280 -1.64845 0.43947 2.54932 -3.05917 -0.97634 1.10841 0.06288 2.14570 -2.05273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.002975 0.000371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.402054e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 48 4 5 7 4 6 8 15 11 16 12 17 13 18 14 19 11 13 20 12 14 21 23 24 25 26 22 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.4192 0.9893 1.5093 1.4386 1.4348 1.5087 1.4356 1.4352 1.3746 1.413 1.5196 1.4146 1.5201 1.4195 1.5229 1.4172 1.5186 1.4165 1.41 1.519 1.4144 1.4116 1.5191 1.098 1.098 1.0981 1.0981 1.5114 1.1038 1.1045 1.1048 1.1049 1.1039 1.1042 1.1013 1.1052 1.1078 1.1046 1.1058 1.1036 1.1068 1.1064 1.1038 1.1078 1.1044 1.1049 1.0997 1.11 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 15 4 4 5 4 4 6 2 2 3 2 2 11 3 3 12 2 2 13 3 3 14 11 11 13 12 12 14 5 5 9 6 6 10 7 7 9 8 8 10 1 1 4 5 5 5 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 15 15 15 45 45 46 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 48 5 7 7 6 8 8 3 15 15 11 16 16 12 17 17 13 18 18 14 19 19 13 20 20 14 21 21 9 23 23 10 24 24 9 25 25 10 26 26 4 22 22 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 110.047 120.3987 121.3708 118.2148 120.7275 120.8989 118.3203 119.3772 119.6105 121.0123 119.9457 122.0366 118.0021 119.9294 122.2698 117.7841 119.7953 123.4526 116.7399 119.7189 123.2054 117.0741 117.4127 121.005 121.5814 117.4051 121.1964 121.3886 122.2659 118.5853 119.147 122.2266 118.5834 119.1885 122.364 118.5045 119.1278 122.3955 118.4638 119.1406 118.5522 114.16 127.2789 110.6551 111.5279 111.8621 107.994 108.0635 106.54 112.1098 110.5533 111.4085 107.9049 106.8353 107.8273 112.329 110.3412 111.315 108.4799 107.2858 106.8722 110.8634 110.0332 112.2818 108.233 108.5927 106.6686 111.3168 111.3597 111.4691 106.9614 107.6947 107.8258 111.1195 111.4954 111.5338 107.2812 107.1482 108.0467 111.1742 110.0053 111.737 107.8026 108.3691 107.602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 48 5 5 7 7 4 4 7 7 4 4 5 5 6 6 8 8 4 4 8 8 4 4 6 6 2 2 3 3 2 2 16 16 2 2 2 11 11 11 3 3 17 17 3 3 3 12 12 12 2 2 18 18 2 2 2 13 13 13 3 3 19 19 3 3 3 14 14 14 13 13 20 20 11 11 20 20 11 11 11 13 13 13 14 14 21 21 12 12 21 21 12 12 12 14 14 14 1 1 1 4 4 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 4 4 4 4 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 15 15 15 15 11 11 11 11 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 14 14 14 14 19 19 19 19 19 19 11 11 11 11 13 13 13 13 20 20 20 20 20 20 12 12 12 12 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 4 22 3 15 3 15 11 16 11 16 13 18 13 18 2 15 2 15 12 17 12 17 14 19 14 19 1 22 1 22 9 23 9 23 27 28 29 27 28 29 10 24 10 24 30 31 32 30 31 32 9 25 9 25 33 34 35 33 34 35 10 26 10 26 36 37 38 36 37 38 5 23 5 23 7 25 7 25 39 40 41 39 40 41 6 24 6 24 8 26 8 26 42 43 44 42 43 44 45 46 47 45 46 -172.8779 6.1165 56.8511 -123.1648 -121.6813 58.3028 -179.0088 2.4544 -0.4307 -178.9676 179.0468 0.3611 0.4833 -178.2024 53.8315 -126.1524 -123.4682 56.548 -176.8887 4.6323 0.4792 -177.9997 176.6007 -2.9253 -0.7625 179.7114 -170.8064 10.3467 9.1774 -169.6695 0.1573 -179.3515 178.7525 -0.7563 170.6877 50.4491 -68.7616 -7.8764 -128.115 112.6743 -0.1309 -179.6843 178.4154 -1.1381 -69.2964 170.2578 50.3771 112.1937 -8.2522 -128.1329 -0.2679 -179.571 178.5042 -0.7989 18.3937 139.5732 -101.9422 -160.3292 -39.1496 79.335 0.7213 -179.1569 -179.7241 0.3977 152.0385 -88.2673 30.3759 -27.4992 92.1949 -149.1619 0.0703 179.5764 179.7115 -0.7824 -0.0146 179.2843 -179.6535 -0.3546 -63.7159 55.5496 176.015 115.9101 -124.8244 -4.3589 0.0581 179.609 -178.8111 0.7397 -0.3568 179.5206 178.5102 -1.6124 84.4 -155.9716 -35.0857 -94.424 25.2043 146.0902 -175.274 -55.9363 63.5103 3.616 122.9536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:20,21,16,18,17,19,22,11,13,12,14,9,10,5,7,6,8,15,2,3,4,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;;;s5s9;s6s10;s7s9;s8s10;s1s4;s5;s6;s7;s8;s9;s10;s15;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.740985 0.000000 2.839448 2.578144 0.000000 2.397670 1.494870 1.459843 0.000000 4.526039 1.377676 3.396375 2.472362 0.000000 3.490235 3.423126 1.394804 2.472341 4.473006 0.000000 4.537543 1.377742 3.396508 2.472546 2.416070 3.764497 0.000000 3.475801 3.423299 1.394979 2.472556 3.764494 2.416096 4.473252 0.000000 6.394982 2.754678 5.164799 4.249548 2.416050 5.809895 2.415971 5.809948 0.000000 4.933126 5.189774 2.789624 4.249467 5.809832 2.415989 5.809882 2.415928 7.416088 0.000000 5.835887 2.385630 4.650578 3.751821 1.394887 5.578287 2.789704 5.028022 1.394851 6.922138 0.000000 4.507711 4.675648 2.415919 3.751855 5.578307 1.394931 5.028032 2.789777 6.922191 1.394820 6.652938 0.000000 5.844801 2.385755 4.650719 3.751978 2.789899 5.028067 1.394838 5.578531 1.394959 6.922229 2.416052 6.198857 0.000000 4.496400 4.675767 2.416002 3.751945 5.028058 2.789850 5.578493 1.394828 6.922273 1.394889 6.198857 2.416034 6.653165 0.000000 1.389565 2.442222 2.462489 1.365088 3.263164 3.324807 3.269805 3.318741 5.022631 5.093495 4.511420 4.582055 4.516226 4.577549 0.000000 4.463193 2.524199 3.577499 2.908781 1.495407 4.891947 3.798878 3.425954 3.771818 5.739597 2.482934 5.831270 4.284916 4.670113 3.476646 0.000000 3.807675 3.599291 2.523709 2.908769 4.891966 1.495377 3.426002 3.798884 5.739686 3.771726 5.831260 2.482912 4.670145 4.284836 3.524039 5.643175 0.000000 4.486873 2.524212 3.577969 2.908891 3.798871 3.426522 1.495498 4.892593 3.771902 5.740286 4.284815 4.670772 2.482990 5.831992 3.488973 5.047480 2.524358 0.000000 3.778906 3.599728 2.523758 2.908812 3.426457 3.798808 4.892493 1.495434 5.740284 3.771843 4.670710 4.284826 5.831957 2.483012 3.511284 2.524271 5.047395 5.643771 0.000000 7.860823 4.246077 6.622031 5.740947 3.781896 7.212387 3.781782 7.212422 1.491398 8.747892 2.500078 8.267759 2.500070 8.267839 6.479820 4.981180 7.078045 4.981236 7.078698 0.000000 6.278635 6.645672 4.281076 5.740919 7.212361 3.781881 7.212393 3.781780 8.747914 1.491452 8.267743 2.500039 8.267820 2.500046 6.554188 7.077992 4.981121 7.078730 4.981234 10.018954 0.000000 2.421438 2.923713 3.884957 2.551714 3.509352 4.709340 3.516058 4.704735 4.899575 6.583678 4.482596 6.025379 4.487830 6.021671 1.504627 3.838566 4.627241 3.850353 4.616681 6.221504 8.051992 0.000000 6.601594 3.376547 5.459782 4.628865 2.158603 6.478024 3.877429 5.620506 2.152279 7.595136 1.087738 7.476857 3.399802 6.747550 5.327089 2.680941 6.849640 5.372454 5.024876 2.701927 8.886790 5.231269 0.000000 5.271527 5.482903 3.403587 4.628819 6.477979 2.158578 5.620466 3.877432 7.595135 2.152264 7.476800 1.087668 6.747495 3.399741 5.398555 6.849582 2.680874 5.024876 5.372395 8.886760 2.701921 6.789907 8.343772 0.000000 6.615406 3.376603 5.459926 4.628965 3.877578 5.620612 2.158516 6.478280 2.152455 7.595284 3.399816 6.747622 1.087690 7.477129 5.334134 5.372508 5.024304 2.680952 6.850318 2.702046 8.886942 5.239002 4.294435 7.153980 0.000000 5.254331 5.483166 3.403757 4.629009 5.620661 3.877572 6.478292 2.158554 7.595369 2.152395 6.747678 3.399801 7.477177 1.087734 5.391789 5.024333 5.372470 6.850406 2.681080 8.886999 2.701951 6.784090 7.154082 4.294373 8.344196 0.000000 5.252338 3.304240 4.667333 3.872197 2.069275 5.975679 4.440528 4.502634 3.887390 6.827554 2.521267 6.937213 4.668344 5.717529 4.246717 1.107017 6.647844 5.785558 3.456812 4.869818 8.141029 4.268286 2.322279 7.950997 5.729766 5.982043 0.000000 3.713007 2.807584 3.502165 2.735218 2.174186 4.871781 4.143638 3.360608 4.508490 5.767265 3.313534 5.850893 4.839657 4.668210 2.896804 1.082840 5.618394 5.211928 2.361107 5.778965 7.132444 3.216281 3.581000 6.885848 5.910901 5.030185 1.624485 0.000000 5.161065 3.168156 3.800241 3.516866 2.144204 5.068561 4.380289 3.331892 4.177005 5.500965 2.881168 5.796524 4.784446 4.360224 4.291312 1.082556 6.000866 5.626106 2.352879 5.271828 6.715867 4.849213 2.880865 6.825677 5.850810 4.545457 1.653448 1.936995 0.000000 4.798866 3.812416 3.168199 3.515924 5.067398 2.144250 3.330537 4.380032 5.499713 4.177444 5.795264 2.881782 4.358867 4.784502 4.322004 5.999869 1.082513 2.351536 5.625531 6.714619 5.272539 5.303123 6.824516 2.881870 4.544109 5.850904 6.974039 6.152149 6.279838 0.000000 4.286858 4.690473 3.311524 3.872575 5.975907 2.069919 4.502528 4.441282 6.827508 3.888117 6.937269 2.522002 5.717297 4.669085 4.308134 6.648248 1.107048 3.456497 5.786186 8.140865 4.870525 5.423958 7.951168 2.322817 5.981585 5.730555 7.672653 6.553995 6.975564 1.653820 0.000000 3.176895 3.524233 2.794252 2.732691 4.869947 2.172532 3.360023 4.141121 5.766608 4.506821 5.849466 3.312453 4.667967 4.837406 2.938418 5.616042 1.083095 2.361714 5.209116 7.132011 5.777673 3.869739 6.884365 3.580687 5.030487 5.908642 6.551243 5.434357 6.150778 1.937758 1.625559 0.000000 3.740788 2.806393 3.501087 2.733788 4.142387 3.359910 2.173867 4.870832 4.508166 5.766598 4.838687 4.667745 3.313537 5.850044 2.910573 5.210628 2.361053 1.082807 5.617116 5.778855 7.131906 3.229834 5.909967 5.029920 3.581421 6.885030 5.960173 5.148095 5.901925 2.600398 3.169833 1.744344 0.000000 5.186687 3.169602 3.802614 3.518540 4.381845 3.334236 2.144919 5.071275 4.177756 5.503622 4.785571 4.362611 2.881405 5.799396 4.304412 5.627705 2.353550 1.082689 6.003649 5.272232 6.718498 4.861081 5.852000 4.547374 2.880324 6.828719 6.429111 5.904818 6.040637 1.728138 3.174305 2.602668 1.937037 0.000000 5.276613 3.303624 4.667486 3.871532 4.439864 4.503332 2.069145 5.976012 3.887386 6.828518 4.667797 5.718595 2.521466 6.937903 4.258240 5.784832 3.457319 1.107004 6.647833 4.869990 8.142230 4.280045 5.729244 5.983276 2.322992 7.951759 6.387941 5.960347 6.427201 3.174409 4.248488 3.170998 1.624498 1.653494 0.000000 4.772293 3.814782 3.169531 3.517494 3.332852 4.381330 5.069980 2.144709 5.502349 4.177953 4.361300 4.785452 5.798120 2.881830 4.310729 2.352234 5.626975 6.002582 1.082564 6.717253 5.272718 5.293280 4.546208 5.851830 6.827433 2.881256 3.173693 2.600412 1.728257 6.039320 6.429171 5.901461 6.152825 6.284874 6.976359 0.000000 4.253251 4.690688 3.310868 3.871982 4.503206 4.440396 5.976162 2.069505 6.828398 3.887724 5.718324 4.668341 6.937948 2.521780 4.294014 3.457004 5.785378 6.648272 1.107064 8.141978 4.870269 5.411780 5.982895 5.729732 7.951781 2.323125 4.248623 3.169880 3.175092 6.427290 6.389375 5.958218 6.551897 6.977872 7.672073 1.653551 0.000000 3.142327 3.524754 2.794771 2.733094 3.360323 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4.225092 2.180668 3.118959 4.213211 5.033877 4.530366 5.026343 3.298756 4.164224 4.860523 3.655580 5.036556 1.104215 2.856083 5.358291 6.335585 5.801920 4.701043 5.967845 3.525154 4.617629 5.939411 6.005595 5.390982 4.733495 1.773943 1.784453 0.000000 3.416062 2.760722 3.595286 2.650630 4.174981 3.782613 2.192370 4.876934 4.642696 6.100347 4.906388 5.123833 3.425358 5.963535 2.669560 5.259340 3.135725 1.101299 5.481320 5.967697 7.524509 3.060247 5.988320 5.602794 3.706277 6.935617 6.230734 5.346838 5.398442 3.259354 3.982127 2.223504 0.000000 5.172074 3.416833 4.941387 3.990532 4.571410 4.848641 2.170420 6.325203 4.042574 7.312048 4.793060 6.152479 2.669107 7.351075 4.243587 5.943264 3.754270 1.105169 7.004596 5.053266 8.683665 4.302260 5.866175 6.416629 2.449079 8.377277 6.738286 6.266507 6.181491 3.470113 4.392010 2.995355 1.790487 0.000000 4.352003 3.223202 4.915723 3.607769 4.466495 5.319991 2.184729 6.110671 4.278643 7.640979 4.859982 6.716468 2.960282 7.348111 3.351597 5.740243 4.662451 1.107833 6.408798 5.405762 9.112603 2.875494 5.937053 7.230948 2.945231 8.259585 6.556880 5.772639 6.189067 4.460944 5.531327 3.873140 1.779103 1.777469 0.000000 4.024591 5.085478 3.460654 4.046134 5.066976 4.609263 6.451113 2.172852 7.523819 4.020282 6.388703 4.804751 7.516140 2.624062 4.226813 4.018067 5.999897 7.082297 1.104642 8.912332 5.009457 5.234584 6.683489 5.879263 8.528845 2.352574 4.680184 3.244443 3.726612 6.294525 6.778638 6.296049 6.554556 8.032745 7.460752 0.000000 2.466574 4.771218 3.105836 3.421006 5.245572 4.368616 5.931982 2.163192 7.525374 4.324913 6.641015 4.830927 7.189240 3.039114 3.108910 4.664751 5.602610 6.200042 1.105769 9.006877 5.488383 4.131748 7.192997 5.906130 8.082379 3.107022 5.560646 3.872276 4.497133 6.064550 6.432176 5.591173 5.522194 7.181563 6.458285 1.790898 0.000000 2.961354 3.647355 2.789928 2.697878 3.799272 4.190847 4.942920 2.189742 6.127226 4.618727 5.131535 4.901874 6.014208 3.393441 2.724611 3.112836 5.293778 5.585657 1.103583 7.547698 5.932259 3.542958 5.591084 5.983905 6.993419 3.657635 3.940015 2.182901 3.234470 5.431658 6.257553 5.405982 5.191597 6.603889 5.845511 1.793181 1.772195 0.000000 8.687742 4.915262 7.036843 6.393614 4.240121 6.918559 4.503150 8.083370 2.180557 8.795699 2.907965 7.849476 3.265395 8.870502 7.348504 5.295302 6.217376 5.704888 8.674058 1.106827 9.947678 7.395871 2.869107 8.026885 3.487626 9.739658 5.100736 6.178979 5.783504 5.118013 6.719437 6.550287 6.537550 5.607064 6.204016 9.238167 9.465422 8.023984 0.000000 8.533149 4.918566 7.310675 6.403902 4.205815 7.532375 4.543565 8.247985 2.180739 9.410020 2.855052 8.601278 3.315969 9.219667 7.125318 5.225229 7.014804 5.780338 8.534284 1.106359 10.675691 6.858303 2.763911 8.975265 3.575029 10.007113 4.948919 5.879432 6.000611 5.979388 7.720692 7.203131 6.695017 5.904236 5.993824 9.086668 9.280102 7.709275 1.778640 0.000000 8.468079 4.922291 7.353735 6.408802 4.656671 7.365528 4.086318 8.511851 2.180128 9.515089 3.471819 8.498831 2.668424 9.488538 7.094944 5.975640 6.520056 4.999948 8.986907 1.103758 10.798721 6.839263 3.823937 8.738487 2.409700 10.398435 5.978135 6.664281 6.605152 5.496676 7.116004 6.553243 6.003841 4.818900 5.248077 9.693180 9.623866 8.246357 1.784933 1.786046 0.000000 6.590959 7.363643 4.903394 6.394740 7.610388 4.338163 8.339005 4.391001 9.584591 2.178962 8.741238 3.052052 9.374456 3.123061 7.089893 7.028143 5.449638 8.585817 5.530517 10.875473 1.107847 8.597743 9.127497 3.128382 10.180487 3.256626 7.747673 7.122264 6.011266 6.245455 5.252577 6.049673 7.773972 9.003220 9.439395 5.546521 5.762871 6.484019 10.771248 11.508734 11.523146 0.000000 6.866110 7.255685 4.922734 6.401760 7.189699 4.636004 8.424470 4.113573 9.331522 2.181064 8.287636 3.441990 9.362136 2.708844 7.194486 6.300644 5.941458 8.954964 5.048632 10.572763 1.104417 8.649351 8.485808 3.776436 10.285329 2.484940 6.840169 6.371708 5.260019 6.507821 5.940251 6.686944 8.269724 9.482627 9.782295 4.762495 5.522362 5.959045 10.436671 11.069920 11.353846 1.781569 0.000000 7.213294 7.043630 4.923724 6.400251 7.022862 4.136611 8.017824 4.617753 8.843870 2.181932 7.963864 2.747050 8.840309 3.411675 7.376505 6.415366 5.109057 8.505647 5.895491 9.992750 1.104926 8.855954 8.206457 2.560856 9.669383 3.725108 6.968507 6.752100 5.323045 5.663270 4.824640 5.965409 7.868987 8.841151 9.455649 5.873036 6.421097 6.677908 9.735981 10.622701 10.702281 1.780454 1.787925 0.000000 3.401850 2.621138 4.228346 2.742858 3.496076 5.248318 2.723021 4.965555 4.311402 7.096798 4.224599 6.586909 3.626666 6.369825 2.166661 4.306545 5.294319 2.979182 4.710456 5.611002 8.611841 1.099749 5.113622 7.407895 4.221755 7.059243 5.070104 3.928212 4.996660 5.083034 6.375725 4.847338 3.193984 4.033867 2.611352 5.642592 4.828965 3.865690 6.477413 5.819988 5.868203 9.075393 9.014662 9.128021 0.000000 2.713360 3.881862 4.515340 3.308173 4.708767 5.766098 4.309684 4.817422 5.999004 7.170325 5.684022 6.950512 5.368042 6.204934 2.159691 5.058237 6.158954 4.320420 4.136448 7.329857 8.625458 1.110025 6.469305 7.891742 5.975042 6.688370 5.868601 4.337136 5.624777 6.209804 7.222354 5.681886 4.143056 5.404440 3.910529 5.021337 3.911871 3.380780 8.164817 7.470581 7.640376 8.976003 8.912814 9.325597 1.785515 0.000000 2.794725 3.726119 4.612752 3.299359 4.926668 5.545796 3.605680 5.337124 5.714218 7.368957 5.769211 6.846408 4.719510 6.684867 2.180108 5.696906 5.534292 3.042320 5.121158 7.019695 8.848324 1.108184 6.738658 7.628418 5.076084 7.370449 6.598146 5.264093 6.167372 5.624758 6.524719 4.801145 2.851114 4.024503 2.454676 6.156438 4.867802 4.543810 7.864229 7.365279 7.110306 9.101889 9.338879 9.452980 1.790433 1.790030 0.000000 0.989267 4.481018 3.807366 3.222134 5.557148 4.913864 5.025247 3.938307 7.179592 5.978928 6.794370 5.868127 6.380415 5.100414 1.988795 5.741033 5.500212 4.658978 3.526197 8.650203 7.314554 2.422064 7.647921 6.782374 6.983025 5.566858 6.754751 5.085975 5.868949 5.971859 6.400058 4.943300 3.926252 5.635763 4.569461 4.511730 2.837352 3.428851 9.319844 9.019395 8.963830 7.410391 7.685597 8.128708 3.494859 2.380149 2.568205 0.000000 0.4258823 0.2024049 0.1764415 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= 265 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15399 LenP2D= 48495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.12D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -889.146079027191 -889.294498344534 -0.148419317343 -889.596140088450 -0.301641743917 -888.839982109325 0.756157979125 -889.593556594400 -0.753574485075 -889.691529190461 -0.097972596061 -889.692544780673 -0.001015590212 -889.692692745834 -0.000147965161 -889.692704581186 -0.000011835352 -889.692560801813 0.000143779373 -889.692561124014 -0.000000322201 -889.692560767798 0.000000356215 -889.692561648539 -0.000000880741 -889.692561707179 -0.000000058641 -889.692561708961 -0.000000001781 -889.692561709054 -0.000000000093 -889.692561709046 0.000000000008 -889.692561709 17 8.871567233515e+02 -5.784921794500e+03 2.150471706465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.75494233e-01 -7.27759269e-01 -1.29176184e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020511267 0.002503388 0.000491226 -0.040633714 -0.015841223 -0.003347796 0.000891490 0.002077194 0.000473157 0.015337056 -0.028660716 -0.004992600 0.007346415 0.002356683 0.022777474 0.002313319 0.002486543 -0.011960296 0.007317578 0.010434667 -0.020355867 0.002425226 -0.002166602 0.011983217 0.008385977 0.010191550 0.001763303 -0.008254922 0.009928884 0.001828060 0.004042695 0.002875128 0.001688610 -0.001742506 0.001944329 0.001756113 0.003992945 0.003205367 -0.000469251 -0.001813418 0.002504346 -0.000925702 0.018617258 0.018929147 0.003290137 0.078794420 -0.013323713 0.017478217 -0.078598076 -0.007139851 -0.021813974 0.078889802 -0.006298100 -0.021043689 -0.078595456 -0.014397829 0.017893659 0.005647452 0.006427040 0.001255341 -0.005761692 0.006277907 0.001175447 0.000415768 -0.001037245 -0.000235142 0.002808769 0.000114556 0.005676047 -0.002585573 0.001912892 -0.005425562 0.002830432 0.002137439 -0.005274917 -0.002573252 -0.000135028 0.005712496 0.014973333 0.002259091 0.004572709 -0.020148051 0.006599174 -0.002054054 -0.017342435 -0.003364805 -0.000756484 0.017208819 -0.002838163 -0.000858768 -0.014475609 0.003163083 -0.003333259 0.019159283 0.005319038 0.004378203 -0.020242768 0.005443028 0.004226704 -0.017259330 -0.003516815 -0.000499143 0.014989917 0.003743308 -0.003431197 0.017234438 -0.002874666 -0.000219162 -0.014502568 0.001702348 0.004275019 0.019060584 0.006495059 -0.002318861 0.002916975 0.001165712 0.005774646 0.008940279 -0.001988289 -0.000357381 0.002922215 0.003212895 -0.005017027 -0.008836146 -0.002176411 -0.000381843 -0.002984082 0.001152822 0.005854505 -0.002981284 0.003197500 -0.005075380 0.001373456 0.006271479 0.001177450 0.001441778 -0.008308642 0.005525641 0.001203245 -0.006016444 -0.007995187 -0.001638779 -0.015947056 -0.002884839 0.078889802 0.016230230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -889.844725929544 -889.844748828531 -0.000022898987 -889.845105462221 -0.000356633690 -889.845105937314 -0.000000475093 -889.845105680229 0.000000257085 -889.845106202084 -0.000000521855 -889.845106220869 -0.000000018785 -889.845106221387 -0.000000000518 -889.845106221576 -0.000000000189 -889.845106221576 0.000000000000 -889.845106222 10 8.850898811639e+02 -5.711635245814e+03 2.114829538219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 -18.785199 -9.957929 -9.904059 -9.903974 -9.902967 -9.902411 -9.901822 -9.896163 -9.895821 -9.895496 -9.895460 -9.894117 -9.885908 -9.885607 -9.884949 -9.882006 -9.879962 -9.877895 -9.877820 -9.873818 -9.871820 -9.870343 -0.961549 -0.777663 -0.763544 -0.726020 -0.698190 -0.691499 -0.689467 -0.685787 -0.648142 -0.622717 -0.615903 -0.604534 -0.599788 -0.592908 -0.586612 -0.528898 -0.505711 -0.499248 -0.497329 -0.483985 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0.388079 0.390372 0.396337 0.398782 0.401186 0.408091 0.417793 0.423541 0.426925 0.429846 0.431595 0.438229 0.446757 0.454217 0.455401 0.456172 0.461300 0.470979 0.480984 0.486686 0.494289 0.501138 0.503451 0.510633 0.518140 0.538170 0.545887 0.551544 0.560692 0.569530 0.577148 0.595596 0.601516 0.613874 0.620137 0.627195 0.649952 0.653037 0.659013 0.664366 0.670586 0.672383 0.683872 0.709057 0.773047 0.776268 0.788227 0.801529 0.814393 0.820824 0.842181 0.870262 0.882644 0.884679 0.902611 0.907996 0.930159 0.940365 0.948356 0.964192 0.977653 0.981030 0.990397 1.001230 1.018871 1.027075 1.033493 1.039012 1.050721 1.065277 1.075323 1.082108 1.089143 1.097529 1.105016 1.115825 1.124860 1.134539 1.144878 1.156212 1.162462 1.183246 1.192029 1.206473 1.216036 1.232414 1.258413 1.272434 1.280248 1.295626 1.311530 1.315084 1.322491 1.334471 1.340655 1.360927 1.368225 1.382345 1.402889 1.443082 1.452104 1.751383 22.321234 22.460472 22.537992 22.595946 22.596685 22.609086 22.630908 22.641830 22.646785 22.653354 22.663768 22.665894 22.674991 22.689983 22.725366 22.735327 22.746465 22.766167 22.768751 22.837323 22.847227 41.532166 29.116768 15.956775 15.954720 15.955153 15.955718 15.954710 15.954467 15.953967 15.954903 15.954746 15.955774 15.954433 15.953463 15.956013 15.953376 15.955386 15.956082 15.953422 15.953530 15.954939 15.955332 15.954953 2.565165 1.460662 1.476720 1.554732 1.463937 1.513120 1.490073 1.543036 1.451379 1.354870 1.356619 1.530874 1.493055 1.508159 1.589673 1.669846 1.436402 1.493026 1.444379 1.540441 1.317791 1.220951 1.161145 1.272916 1.233810 1.007566 1.200837 1.338036 1.018083 1.028605 1.244725 0.997518 0.955937 1.023733 1.247104 1.005444 1.166926 1.082547 1.162338 1.224612 1.205937 1.172473 1.204765 1.230641 1.669063 1.346641 1.924199 1.459289 1.135361 1.513475 1.477379 1.153971 1.521839 1.383335 1.174685 1.261744 1.187472 1.507249 1.557986 1.408746 1.434792 1.409104 1.604227 1.428508 1.074939 1.010064 1.415147 1.198620 1.101092 1.076454 1.128335 1.246535 1.369469 0.922003 1.414287 1.218922 1.157052 1.108145 1.111886 1.028405 1.196601 1.104904 1.080919 1.048815 1.150286 1.107247 1.256660 1.155478 1.065152 1.070244 1.076533 1.161080 1.124948 1.285192 1.129617 1.228785 1.142863 1.357908 1.255704 1.665253 1.234637 1.371903 1.286367 1.221060 1.333375 1.425872 1.528836 1.306943 1.249443 1.446834 1.349042 1.552519 1.304049 1.402464 1.586796 1.704304 1.534743 1.688379 1.884600 1.715188 1.810485 1.682149 1.891813 1.717707 1.789026 1.911096 2.067552 2.027313 1.926032 1.783142 1.991000 2.106931 1.653999 1.786783 2.249571 1.537125 1.959051 1.971523 2.025855 2.117932 2.187575 2.133763 1.986491 2.553663 2.367225 2.094639 1.971515 1.711984 2.072497 1.856145 2.069397 1.762596 2.284496 2.437676 2.140822 2.061214 2.139173 1.859500 1.841510 2.095198 2.693859 2.487072 2.450280 2.252201 2.738025 2.865067 2.967415 2.185668 2.122534 2.166134 2.334421 2.428589 2.294204 2.294730 2.311622 2.556562 2.582489 2.453023 2.874530 2.662657 2.949925 3.092500 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13232 0.85941 0.94818 0.90912 1.13160 1.01689 1.29978 0.38062 0.22285 0.52100 1.17435 0.81373 0.73966 0.53387 0.85905 0.83670 0.89542 -0.00314 0.15055 -0.09257 1.17434 0.81376 0.74186 0.51588 0.86244 0.86741 0.86626 -0.02873 0.01787 0.00196 1.17426 0.81386 0.73124 0.48861 0.88418 0.89493 0.83963 -0.10109 -0.11247 0.29029 1.17442 0.81377 0.75325 0.43850 0.87323 0.81321 0.88044 -0.01813 0.06020 -0.11482 1.17441 0.81378 0.75285 0.43982 0.87474 0.85471 0.84003 -0.00833 -0.05507 -0.00512 1.17441 0.81377 0.74968 0.45834 0.87967 0.81232 0.87797 -0.04066 0.13013 -0.11109 1.17441 0.81380 0.75343 0.44387 0.87793 0.84716 0.84338 -0.05568 0.03274 -0.03831 1.17441 0.81399 0.75711 0.38653 0.86201 0.81046 0.90284 -0.05419 0.07368 -0.19668 1.17441 0.81400 0.75721 0.38507 0.86195 0.85808 0.85599 -0.04064 -0.06802 -0.07418 1.17436 0.81392 0.74564 0.58931 0.88320 0.83434 0.90676 0.18594 0.24504 0.22390 1.17436 0.81393 0.74642 0.57976 0.88313 0.87509 0.86600 0.19423 0.25734 0.23886 1.17436 0.81394 0.74616 0.57419 0.88398 0.83411 0.90609 0.22102 0.21484 0.23971 1.17436 0.81394 0.74627 0.57270 0.88190 0.86916 0.87351 0.21155 0.19826 0.27081 1.17451 0.81383 0.76473 0.41543 0.76186 0.91294 0.81978 -0.01540 0.04564 0.23306 1.17418 0.81419 0.71991 0.76556 0.92802 0.92852 0.87843 0.22560 0.23464 0.18858 1.17418 0.81419 0.71964 0.77033 0.92690 0.92044 0.88696 0.22189 0.23113 0.19501 1.17419 0.81425 0.72064 0.75733 0.93710 0.91293 0.88263 0.25001 0.20693 0.18493 1.17419 0.81424 0.72173 0.75021 0.93020 0.89940 0.90247 0.23794 0.20847 0.20647 1.17420 0.81431 0.72324 0.73034 0.88736 0.91115 0.93171 0.18036 0.21212 0.25349 1.17420 0.81431 0.72351 0.72853 0.89027 0.91405 0.92503 0.18163 0.22398 0.24466 1.17418 0.81428 0.72137 0.73206 0.90618 0.91025 0.92332 0.20184 0.23321 0.19765 0.51725 0.25014 0.51766 0.25162 0.51772 0.24680 0.51767 0.25067 0.51349 0.26574 0.51072 0.26531 0.50640 0.23445 0.50757 0.23949 0.51357 0.26451 0.51139 0.26114 0.51080 0.24529 0.51049 0.26425 0.50996 0.26939 0.51271 0.26953 0.50610 0.24943 0.51179 0.27047 0.50791 0.26251 0.50847 0.26547 0.51173 0.26599 0.50738 0.26065 0.51095 0.26815 0.51028 0.26793 0.50683 0.21556 0.50633 0.26866 0.50686 0.26081 0.48761 0.15722 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.421795 0.092380 0.166959 0.096583 0.325933 0.318184 0.255461 0.307274 0.469828 0.476138 -0.602407 -0.629111 -0.608402 -0.612462 0.073613 -0.857630 -0.860668 -0.840951 -0.845310 -0.818280 -0.820176 -0.814341 0.232614 0.230721 0.235478 0.231661 0.220768 0.223977 0.259146 0.252936 0.221911 0.227469 0.243914 0.225261 0.220650 0.217768 0.244468 0.217746 0.229580 0.226065 0.222279 0.231967 0.220892 0.221789 0.277607 0.225013 0.232327 0.355172 0.00000 5.86227402e-01 -8.10293704e-01 -4.54156789e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4900 -2.0596 -0.1154 2.5447 -128.8307 -116.3795 -128.6922 -1.4488 -4.1194 0.8494 -4.1966 8.2546 -4.0581 -1.4488 -4.1194 0.8494 -5.0779 -67.3700 1.2707 -3.5825 34.3049 7.7140 3.5335 1.5725 -8.5447 11.2703 -5577.1347 -1892.9893 -1536.3574 -56.7812 369.6831 -50.7610 -9.8366 419.5379 -49.2069 -1287.4731 -1165.3525 -626.1510 -19.5438 168.3757 -16.0602 0 -889.8451062 6.821E-9 7.694E-6 -3.120037,6.1371172,-3.0170802,-1.077134,-3.0627028,0.6314778 C01 [X(C21H26O1)] 0.5862274 -0.8102937 -0.0454157 @ 0.000000109 -0.000005997 0.000009715 0.000002221 -0.000011411 -0.000029918 0.000002187 0.000006766 -0.000006093 0.000003162 -0.000002452 0.000007913 0.000016096 0.000028794 0.000017980 0.000002045 0.000001665 0.000000631 -0.000029021 -0.000010001 0.000018477 0.000000274 0.000004099 0.000004691 0.000011580 -0.000012712 -0.000019551 -0.000000013 -0.000000253 -0.000006797 -0.000020407 -0.000003372 0.000010053 -0.000002952 -0.000005198 -0.000009246 0.000023150 0.000013244 0.000015820 0.000001084 0.000003577 -0.000000200 0.000004577 0.000000890 -0.000000533 -0.000007300 -0.000002578 -0.000002138 0.000001220 -0.000008124 -0.000004454 0.000006863 0.000000161 -0.000001998 -0.000000755 0.000001690 0.000006635 -0.000003243 0.000002987 0.000008461 -0.000001699 0.000000145 -0.000007411 -0.000000369 0.000000575 0.000008896 -0.000000872 0.000003294 -0.000001049 -0.000000535 -0.000002318 -0.000007781 -0.000001287 -0.000009277 -0.000001443 -0.000001892 0.000003802 -0.000002530 -0.000001491 0.000007962 0.000000472 0.000000455 0.000008172 0.000000150 -0.000002012 0.000006711 -0.000003172 -0.000000624 -0.000003455 -0.000002860 0.000000299 -0.000004085 -0.000007012 -0.000000432 -0.000006737 -0.000001068 0.000002235 -0.000006131 0.000003781 0.000002629 -0.000009561 0.000002235 0.000003455 -0.000006187 0.000004755 -0.000002886 0.000005482 0.000002840 -0.000000813 0.000001216 0.000004306 -0.000002901 0.000006078 0.000002083 0.000002191 0.000000974 -0.000007992 -0.000006742 0.000002281 -0.000005963 0.000001445 0.000002398 -0.000005581 0.000000022 0.000000409 -0.000009359 -0.000002694 0.000001411 -0.000007699 -0.000000819 0.000001814 -0.000008673 0.000001298 0.000001311 0.000006440 0.000000542 0.000000906 0.000011053 0.000002873 -0.000004009 0.000007837 -0.000000255 -0.000004957 0.000005294 268.22409999999985 AuxInfo=1/0/N:20,21,16,18,17,19,22,11,13,12,14,9,10,5,7,6,8,15,2,3,4,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;;;s5s9;s6s10;s7s9;s8s10;s1s4;s5;s6;s7;s8;s9;s10;s15;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000145208 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,22,11,13,12,14,9,10,5,7,6,8,15,2,3,4,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;;;s5s9;s6s10;s7s9;s8s10;s1s4;s5;s6;s7;s8;s9;s10;s15;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30957.inp" -scrdir="/scratch/" chk=000145208-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 000145208 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000209 0.000051 0.143541 0.024997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.458211e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1821.8707308449 272 632 272 80 80 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:20,21,16,18,17,19,22,11,13,12,14,9,10,5,7,6,8,15,2,3,4,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;;;s5s9;s6s10;s7s9;s8s10;s1s4;s5;s6;s7;s8;s9;s10;s15;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.786537 0.000000 2.837926 2.605460 0.000000 2.401769 1.509292 1.508749 0.000000 4.863160 1.438565 3.216937 2.558273 0.000000 3.927039 3.198974 1.435642 2.559468 3.756506 0.000000 4.453597 1.434803 3.728156 2.567347 2.465727 4.017301 0.000000 3.082326 3.734931 1.435165 2.561229 4.042780 2.464886 5.002418 0.000000 6.599259 2.887681 5.289319 4.396805 2.477865 5.451872 2.479027 6.373161 0.000000 5.065450 5.271367 2.885564 4.393276 5.443855 2.477016 6.349336 2.478905 7.503807 0.000000 6.152167 2.468880 4.549704 3.851661 1.412994 4.860157 2.822543 5.424441 1.416451 6.606808 0.000000 4.893590 4.528238 2.467561 3.852563 4.850319 1.414641 5.395824 2.822561 6.606818 1.414369 5.904401 0.000000 5.845359 2.469315 4.921502 3.861709 2.820500 5.064586 1.419451 6.162950 1.409982 7.360328 2.415235 6.355335 0.000000 4.263409 4.913197 2.466764 3.854234 5.068385 2.819065 6.149928 1.417238 7.368631 1.411632 6.365020 2.414767 7.243154 0.000000 1.419197 2.493531 2.510565 1.374604 3.618799 3.651292 3.163401 3.167163 5.226865 5.260604 4.830450 4.870848 4.510703 4.528849 0.000000 5.031709 2.588004 3.162826 3.008906 1.519576 3.883693 3.880523 3.443149 3.841517 4.871990 2.514331 4.660672 4.338456 4.304153 4.037433 0.000000 4.576658 3.147588 2.588826 3.019957 3.888515 1.520086 3.414223 3.881678 4.886377 3.838855 4.677368 2.513291 4.303124 4.337244 4.075641 4.522216 0.000000 4.213034 2.605169 4.195028 3.060061 3.894838 4.390628 1.522902 5.509051 3.831816 6.793622 4.342218 5.773012 2.505859 6.647970 3.191430 5.191642 3.601264 0.000000 2.961440 4.217676 2.598656 3.042399 4.445455 3.887604 5.520630 1.518613 6.837590 3.831349 5.829322 4.338615 6.673357 2.504775 3.144683 3.678338 5.185835 6.042719 0.000000 8.101240 4.406674 6.767132 5.915736 3.867231 6.829210 3.874038 7.829617 1.519011 8.828240 2.555458 7.903612 2.557104 8.763393 6.718118 5.064639 6.156437 5.056674 8.285729 0.000000 6.443524 6.751936 4.404555 5.912404 6.826929 3.868579 7.806918 3.871795 8.835778 1.519131 7.911973 2.556178 8.759148 2.556228 6.750750 6.148868 5.064011 8.236515 5.054922 10.087801 0.000000 2.460515 3.046187 3.948006 2.586594 4.091902 5.047766 3.298642 4.563305 5.215552 6.747698 5.039273 6.329523 4.436247 5.960483 1.511368 4.707888 5.240815 3.214602 4.237592 6.585089 8.242976 0.000000 7.004653 3.455975 5.252773 4.721546 2.164916 5.550357 3.920504 5.945626 2.174162 7.013305 1.098014 6.431796 3.413046 6.765487 5.722538 2.678584 5.492100 5.440097 6.286993 2.755179 8.214410 5.938659 0.000000 5.812665 5.225151 3.454327 4.723570 5.531873 2.166339 5.909169 3.920469 7.005477 2.172716 6.423287 1.097978 6.748313 3.413162 5.768479 5.466343 2.675843 6.217667 5.436460 8.195540 2.757893 7.193397 6.929463 0.000000 6.517824 3.455632 5.817023 4.734739 3.918534 5.859083 2.169891 7.114875 2.168231 8.239313 3.414061 7.149462 1.098115 8.189893 5.236349 5.436527 4.901290 2.658283 7.643452 2.760407 9.621587 5.010725 4.325336 7.449301 0.000000 4.848539 5.811794 3.453305 4.725714 5.865188 3.917140 7.105345 2.167478 8.249155 2.169867 7.160715 3.413436 8.191802 1.098135 5.247966 4.906067 5.435336 7.624891 2.660085 9.628236 2.758524 6.606264 7.467900 4.325445 9.166579 0.000000 6.089610 3.489915 4.236143 4.091078 2.170429 4.850746 4.631687 4.406559 3.999917 5.646821 2.585987 5.500854 4.805065 5.117024 5.071724 1.103790 5.424210 6.045378 4.534295 4.965026 6.791537 5.592585 2.279862 6.230537 5.879988 5.603694 0.000000 4.484992 2.858742 3.148120 2.881188 2.181943 4.205121 4.216913 3.126968 4.534932 5.005256 3.300576 4.996966 4.865015 4.147141 3.599262 1.104521 5.024548 5.375863 2.921610 5.809078 6.312244 4.197791 3.527002 5.932647 5.944685 4.604914 1.786492 0.000000 5.050097 2.981691 2.710061 3.093939 2.186285 3.206732 4.306206 2.874793 4.478245 3.880941 3.213194 3.739712 4.881332 3.460055 4.267207 1.104753 4.049201 5.497871 3.463090 5.706921 5.094374 5.227724 3.373509 4.532584 5.959730 4.106070 1.787467 1.770652 0.000000 5.078700 2.691847 2.991007 3.102499 3.212821 2.189944 2.836504 4.319438 3.894554 4.478674 3.759135 3.212195 3.452415 4.887418 4.286312 4.054202 1.104926 3.378664 5.512750 5.100003 5.712528 5.260907 4.562965 3.365510 4.092971 5.966972 4.837440 4.728492 3.727862 0.000000 5.478955 4.219553 3.488022 4.102094 4.851418 2.169684 4.377101 4.628713 5.660965 3.992818 5.515584 2.581494 5.115562 4.799766 5.117187 5.418551 1.103911 4.452146 6.035206 6.797603 4.959477 6.299938 6.255320 2.274187 5.599084 5.874306 6.248823 5.988695 4.825121 1.785909 0.000000 4.107777 3.151980 2.858825 2.906528 4.225092 2.180668 3.118959 4.213211 5.033876 4.530366 5.026342 3.298757 4.164224 4.860523 3.655580 5.036555 1.104215 2.856082 5.358292 6.335584 5.801920 4.701043 5.967845 3.525154 4.617629 5.939411 6.005595 5.390982 4.733495 1.773942 1.784453 0.000000 3.416061 2.760722 3.595286 2.650630 4.174981 3.782613 2.192370 4.876934 4.642695 6.100347 4.906387 5.123834 3.425358 5.963534 2.669560 5.259339 3.135725 1.101299 5.481320 5.967697 7.524509 3.060246 5.988319 5.602795 3.706277 6.935617 6.230734 5.346838 5.398442 3.259354 3.982128 2.223504 0.000000 5.172074 3.416833 4.941387 3.990532 4.571410 4.848642 2.170421 6.325203 4.042573 7.312048 4.793060 6.152479 2.669107 7.351075 4.243588 5.943264 3.754270 1.105170 7.004597 5.053266 8.683665 4.302260 5.866175 6.416629 2.449078 8.377277 6.738287 6.266507 6.181491 3.470113 4.392011 2.995355 1.790488 0.000000 4.352002 3.223202 4.915723 3.607769 4.466495 5.319992 2.184730 6.110671 4.278642 7.640979 4.859983 6.716469 2.960283 7.348111 3.351597 5.740243 4.662451 1.107834 6.408798 5.405762 9.112604 2.875494 5.937053 7.230949 2.945231 8.259585 6.556881 5.772639 6.189068 4.460944 5.531328 3.873140 1.779103 1.777470 0.000000 4.024591 5.085478 3.460654 4.046133 5.066977 4.609263 6.451113 2.172852 7.523819 4.020281 6.388702 4.804750 7.516139 2.624061 4.226812 4.018066 5.999896 7.082297 1.104642 8.912332 5.009457 5.234584 6.683488 5.879262 8.528845 2.352574 4.680183 3.244443 3.726612 6.294524 6.778637 6.296048 6.554556 8.032745 7.460752 0.000000 2.466574 4.771218 3.105836 3.421006 5.245572 4.368616 5.931983 2.163192 7.525374 4.324913 6.641015 4.830926 7.189240 3.039113 3.108910 4.664751 5.602610 6.200042 1.105768 9.006878 5.488382 4.131748 7.192996 5.906129 8.082380 3.107021 5.560646 3.872276 4.497133 6.064549 6.432176 5.591174 5.522194 7.181564 6.458285 1.790897 0.000000 2.961353 3.647355 2.789928 2.697877 3.799272 4.190847 4.942921 2.189741 6.127225 4.618726 5.131535 4.901874 6.014208 3.393441 2.724611 3.112836 5.293778 5.585657 1.103583 7.547698 5.932259 3.542958 5.591084 5.983904 6.993419 3.657635 3.940015 2.182902 3.234470 5.431658 6.257553 5.405982 5.191596 6.603889 5.845510 1.793181 1.772195 0.000000 8.687741 4.915261 7.036843 6.393614 4.240120 6.918559 4.503149 8.083369 2.180557 8.795699 2.907966 7.849476 3.265394 8.870502 7.348505 5.295302 6.217375 5.704888 8.674058 1.106826 9.947677 7.395871 2.869108 8.026885 3.487626 9.739658 5.100736 6.178979 5.783505 5.118013 6.719437 6.550286 6.537550 5.607063 6.204016 9.238167 9.465422 8.023984 0.000000 8.533149 4.918566 7.310675 6.403903 4.205815 7.532375 4.543565 8.247985 2.180740 9.410020 2.855053 8.601278 3.315969 9.219667 7.125319 5.225229 7.014804 5.780339 8.534284 1.106359 10.675690 6.858304 2.763912 8.975266 3.575030 10.007114 4.948920 5.879432 6.000611 5.979389 7.720692 7.203131 6.695017 5.904236 5.993824 9.086668 9.280102 7.709275 1.778641 0.000000 8.468078 4.922291 7.353735 6.408802 4.656670 7.365527 4.086317 8.511851 2.180128 9.515088 3.471820 8.498831 2.668424 9.488538 7.094945 5.975641 6.520056 4.999949 8.986907 1.103758 10.798720 6.839263 3.823938 8.738487 2.409700 10.398435 5.978135 6.664281 6.605153 5.496676 7.116004 6.553242 6.003841 4.818899 5.248077 9.693180 9.623867 8.246358 1.784933 1.786047 0.000000 6.590959 7.363643 4.903393 6.394740 7.610388 4.338163 8.339005 4.391001 9.584590 2.178962 8.741237 3.052052 9.374456 3.123061 7.089893 7.028142 5.449638 8.585817 5.530517 10.875473 1.107847 8.597743 9.127496 3.128382 10.180488 3.256626 7.747672 7.122264 6.011265 6.245454 5.252577 6.049674 7.773972 9.003220 9.439396 5.546520 5.762870 6.484018 10.771248 11.508734 11.523146 0.000000 6.866110 7.255686 4.922733 6.401760 7.189699 4.636004 8.424470 4.113572 9.331522 2.181065 8.287636 3.441990 9.362136 2.708844 7.194486 6.300644 5.941458 8.954965 5.048632 10.572763 1.104417 8.649351 8.485807 3.776436 10.285330 2.484940 6.840169 6.371708 5.260019 6.507821 5.940251 6.686945 8.269724 9.482628 9.782295 4.762494 5.522361 5.959044 10.436671 11.069920 11.353846 1.781569 0.000000 7.213294 7.043630 4.923724 6.400250 7.022862 4.136611 8.017824 4.617753 8.843870 2.181932 7.963863 2.747050 8.840308 3.411675 7.376505 6.415365 5.109057 8.505646 5.895491 9.992750 1.104925 8.855954 8.206456 2.560855 9.669384 3.725107 6.968507 6.752100 5.323044 5.663270 4.824640 5.965409 7.868987 8.841151 9.455649 5.873035 6.421096 6.677907 9.735981 10.622701 10.702281 1.780454 1.787925 0.000000 3.401849 2.621138 4.228347 2.742858 3.496076 5.248319 2.723021 4.965555 4.311402 7.096798 4.224599 6.586909 3.626666 6.369825 2.166661 4.306545 5.294319 2.979182 4.710456 5.611002 8.611841 1.099749 5.113622 7.407895 4.221755 7.059243 5.070105 3.928212 4.996660 5.083034 6.375726 4.847338 3.193983 4.033867 2.611352 5.642591 4.828965 3.865690 6.477413 5.819988 5.868203 9.075393 9.014662 9.128021 0.000000 2.713360 3.881862 4.515340 3.308173 4.708768 5.766098 4.309685 4.817422 5.999004 7.170325 5.684022 6.950512 5.368043 6.204934 2.159692 5.058237 6.158954 4.320420 4.136448 7.329858 8.625458 1.110026 6.469305 7.891743 5.975042 6.688370 5.868602 4.337136 5.624777 6.209804 7.222354 5.681886 4.143056 5.404441 3.910529 5.021337 3.911871 3.380780 8.164817 7.470581 7.640377 8.976003 8.912814 9.325596 1.785515 0.000000 2.794725 3.726119 4.612752 3.299359 4.926668 5.545796 3.605680 5.337124 5.714218 7.368956 5.769211 6.846408 4.719510 6.684866 2.180108 5.696905 5.534291 3.042320 5.121157 7.019695 8.848324 1.108183 6.738657 7.628418 5.076083 7.370448 6.598146 5.264093 6.167371 5.624757 6.524720 4.801145 2.851114 4.024504 2.454676 6.156437 4.867802 4.543810 7.864228 7.365278 7.110306 9.101889 9.338878 9.452980 1.790432 1.790030 0.000000 0.989267 4.481018 3.807366 3.222134 5.557149 4.913864 5.025247 3.938308 7.179591 5.978927 6.794370 5.868126 6.380415 5.100414 1.988794 5.741032 5.500212 4.658977 3.526197 8.650203 7.314555 2.422064 7.647920 6.782374 6.983025 5.566857 6.754751 5.085975 5.868948 5.971858 6.400059 4.943300 3.926252 5.635763 4.569461 4.511729 2.837353 3.428850 9.319843 9.019395 8.963829 7.410391 7.685597 8.128708 3.494858 2.380149 2.568205 0.000000 C21H26O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:20,21,16,18,17,19,22,11,13,12,14,9,10,5,7,6,8,15,2,3,4,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15,16,17)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;;;s5s9;s6s10;s7s9;s8s10;s1s4;s5;s6;s7;s8;s9;s10;s15;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4258823 0.2024049 0.1764415 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= 17020 NPrTT= 85618 LenC2= 15399 LenP2D= 48495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.12D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 263 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -889.370732788640 -889.530108454350 -0.159375665710 -889.810386190996 -0.280277736646 -889.809736906637 0.000649284359 -889.841996660569 -0.032259753933 -889.844718623928 -0.002721963358 -889.844839532326 -0.000120908398 -889.844866206995 -0.000026674670 -889.845027499357 -0.000161292362 -889.845028093794 -0.000000594437 -889.845028255318 -0.000000161524 -889.845028669601 -0.000000414283 -889.845028717331 -0.000000047730 -889.845028719687 -0.000000002356 -889.845028719943 -0.000000000256 -889.845028719940 0.000000000003 -889.845028720010 -0.000000000070 -889.845028720 17 8.850903352248e+02 -5.711635883494e+03 2.114829788704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680690. IVT= 244862 IEndB= 244862 NGot= 2818572288 MDV= 2129064671 LenX= 2129064671 LenY= 2128990246 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449824. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 4.87D+02 1.36D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.17D+02 1.88D+00. 144 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 4.89D-01 4.15D-02. 144 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.57D-04 1.12D-03. 74 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.04D-08 5.64D-06. 5 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 8.90D-13 8.49D-08. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 9.67D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.07D-15 Solved reduced A of dimension 658 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.177 0.388 230.484 15.949 -1.139 193.947 486.682 -7.135 442.806 50.591 1.247 367.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4651.700S 2017-07-21T19:53:49.000+02:00 -18.78520 -9.95792 -9.90405 -9.90398 -9.90297 -9.90242 -9.90182 -9.89615 -9.89581 -9.89549 -9.89545 -9.89410 -9.88590 -9.88561 -9.88496 -9.88200 -9.87996 -9.87789 -9.87781 -9.87382 -9.87182 -9.87034 -0.96155 -0.77766 -0.76353 -0.72602 -0.69819 -0.69150 -0.68946 -0.68579 -0.64814 -0.62271 -0.61590 -0.60454 -0.59979 -0.59291 -0.58661 -0.52890 -0.50571 -0.49925 -0.49732 -0.48399 -0.44746 -0.42903 -0.42525 -0.41647 -0.40496 -0.39074 -0.38476 -0.37360 -0.36832 -0.36638 -0.36159 -0.35939 -0.35637 -0.35434 -0.34928 -0.34681 -0.34461 -0.34316 -0.33943 -0.33876 -0.33655 -0.33113 -0.32884 -0.30945 -0.30474 -0.30204 -0.29218 -0.28914 -0.28650 -0.28256 -0.27524 -0.26962 -0.26915 -0.21190 -0.20070 -0.19632 -0.19168 -0.16811 -0.03735 -0.02714 -0.02046 -0.01197 0.02319 0.03128 0.07561 0.09067 0.09359 0.09701 0.10121 0.10579 0.10894 0.11341 0.11854 0.12837 0.12917 0.13108 0.13410 0.14756 0.15040 0.15626 0.15935 0.16355 0.16470 0.16718 0.16907 0.17200 0.17408 0.17548 0.17930 0.18404 0.18732 0.19042 0.19048 0.19338 0.19667 0.20836 0.20965 0.21302 0.22689 0.23566 0.24781 0.24965 0.25080 0.25157 0.25830 0.26152 0.26247 0.26760 0.27121 0.27738 0.28724 0.29120 0.29527 0.30020 0.30499 0.30858 0.31277 0.32820 0.33693 0.33810 0.34695 0.35704 0.36110 0.36642 0.37256 0.38285 0.38809 0.39037 0.39636 0.39878 0.40121 0.40810 0.41783 0.42354 0.42694 0.42986 0.43161 0.43824 0.44676 0.45422 0.45539 0.45616 0.46131 0.47100 0.48098 0.48669 0.49427 0.50112 0.50348 0.51064 0.51812 0.53821 0.54590 0.55156 0.56069 0.56957 0.57718 0.59559 0.60152 0.61390 0.62015 0.62721 0.64997 0.65305 0.65902 0.66437 0.67060 0.67239 0.68392 0.70906 0.77304 0.77626 0.78823 0.80153 0.81439 0.82083 0.84218 0.87025 0.88265 0.88468 0.90261 0.90800 0.93016 0.94037 0.94836 0.96418 0.97765 0.98104 0.99040 1.00122 1.01886 1.02707 1.03349 1.03901 1.05072 1.06528 1.07533 1.08211 1.08915 1.09754 1.10502 1.11583 1.12487 1.13454 1.14488 1.15622 1.16246 1.18325 1.19203 1.20646 1.21601 1.23242 1.25842 1.27244 1.28025 1.29563 1.31154 1.31509 1.32250 1.33446 1.34067 1.36093 1.36823 1.38235 1.40289 1.44308 1.45209 1.75139 22.32124 22.46048 22.53800 22.59595 22.59669 22.60909 22.63091 22.64183 22.64679 22.65336 22.66377 22.66590 22.67499 22.68999 22.72537 22.73533 22.74647 22.76617 22.76876 22.83732 22.84724 41.53216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.421844 0.092226 0.167097 0.096659 0.325751 0.318027 0.255653 0.307298 0.469866 0.476111 -0.602252 -0.628921 -0.608435 -0.612390 0.073559 -0.857559 -0.860677 -0.840974 -0.845394 -0.818363 -0.820213 -0.814366 0.232578 0.230696 0.235483 0.231616 0.220759 0.223973 0.259121 0.252940 0.221919 0.227489 0.243908 0.225276 0.220650 0.217783 0.244473 0.217712 0.229596 0.226087 0.222292 0.231958 0.220887 0.221786 0.277608 0.225028 0.232339 0.355184 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 O C C C C C C C C C C C C C C C C C C C C C -0.066660 0.092226 0.167097 0.096659 0.325751 0.318027 0.255653 0.307298 0.469866 0.476111 -0.369674 -0.398224 -0.372953 -0.380774 0.073559 -0.153706 -0.158329 -0.151139 -0.165425 -0.140388 -0.145583 -0.079391 0.00000 5.49246049e-01 8.13039429e-01 -2.00027512e-01 2.94177352e+02 3.87575418e-01 2.30484449e+02 1.59494568e+01 -1.13927973e+00 1.93946632e+02 -14.4713 -6.4537 -0.0009 -0.0004 0.0005 2.3646 15.1103 38.3310 50.3370 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.6990 38.1842 50.2851 52.3555 56.8690 72.1955 105.7862 121.0934 140.5823 157.9720 162.4592 171.2789 180.6456 183.8107 189.3714 213.9170 220.8875 228.0934 233.0281 242.8268 264.8859 273.5099 276.1177 281.0040 307.3234 342.1522 347.3816 365.5417 391.8062 435.1296 470.3670 496.6916 502.1987 523.5666 526.5320 528.6995 533.9386 547.7657 560.0409 561.7287 576.4734 587.3194 609.2183 672.1728 751.0919 754.4207 862.1895 863.1911 873.3019 885.6633 891.1331 896.2131 933.2593 934.8354 954.6857 959.7540 1002.3426 1016.2820 1017.4714 1017.8279 1019.0103 1030.4709 1033.1904 1039.0875 1042.8047 1044.0327 1044.4310 1047.8062 1048.5900 1050.4104 1118.4410 1169.8975 1190.9249 1209.9718 1236.7451 1252.1310 1257.0374 1281.2795 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