Gaussian 09 GINC-KIMIK2132 CBGUSER 000048897 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:23,24,22,18,20,19,21,16,17,12,14,13,15,10,11,5,6,3,8,9,7,4,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3/rA:47ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s5;s6;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18s20;s19s21;s3;s3;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11329.inp" -scrdir="/scratch/" chk=000048897.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 4 38 3 5 6 4 25 26 7 27 8 28 29 9 30 31 10 11 12 14 13 15 16 32 17 33 18 34 19 35 20 36 21 37 22 39 22 40 23 41 24 42 23 43 24 44 45 46 47 1.427 0.9728 1.4625 1.4624 1.4624 1.5336 1.0981 1.0934 1.5129 1.0932 1.5014 1.0934 1.0993 1.5014 1.0943 1.0992 1.3844 1.3843 1.3899 1.39 1.39 1.39 1.3949 1.0862 1.3949 1.0859 1.3949 1.0866 1.3949 1.0865 1.3949 1.0865 1.3949 1.0865 1.3948 1.0861 1.3949 1.0861 1.3947 1.0862 1.3946 1.0861 1.395 1.0861 1.395 1.0861 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 2 2 2 4 4 25 1 1 1 3 3 7 2 2 2 8 8 28 2 2 2 9 9 30 4 4 10 5 5 12 6 6 13 7 7 16 7 7 17 8 8 18 9 9 19 8 8 20 9 9 21 10 10 22 11 11 22 12 12 23 13 13 24 14 14 23 15 15 24 16 16 17 18 18 20 19 19 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 38 5 6 6 4 25 26 25 26 26 3 7 27 7 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 11 11 12 14 14 13 15 15 16 32 32 17 33 33 18 34 34 19 35 35 20 36 36 21 37 37 22 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 17 45 45 20 46 46 21 47 47 107.9099 110.4525 110.4551 110.4588 110.8326 111.6594 110.755 110.5174 104.4482 108.3671 110.2839 108.2083 107.1012 111.4804 113.0999 106.4191 111.979 112.6329 111.3913 105.1254 109.6773 105.6683 111.9772 111.9659 111.6576 105.0654 109.3386 106.4861 119.2294 119.2407 121.5299 119.6412 119.6544 120.7044 119.6419 119.6487 120.7094 119.2421 121.2913 119.4665 119.2274 122.2404 118.5246 119.6514 121.0529 119.2955 119.6457 121.0664 119.2877 119.6458 121.2979 119.0487 119.6361 121.3049 119.052 119.9916 120.0059 120.0024 120.0051 120.0264 119.9681 119.9985 120.0083 119.9932 120.0018 120.006 119.9922 119.9964 120.0124 119.9908 120.0046 120.0046 119.9905 120.0039 119.9957 120.0004 120.0034 120.0001 119.9965 120.0024 120.0031 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 38 38 38 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 25 25 25 26 26 26 1 1 3 3 27 27 2 2 28 28 29 29 2 2 30 30 31 31 4 4 11 11 4 4 10 10 5 5 14 14 5 5 12 12 6 6 15 15 6 6 13 13 7 7 32 32 7 7 33 33 8 8 34 34 9 9 35 35 8 8 36 36 9 9 37 37 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 3 7 27 4 25 26 4 25 26 8 28 29 8 28 29 9 30 31 9 30 31 1 7 27 1 7 27 1 7 27 10 11 10 11 10 11 12 14 12 14 12 14 13 15 13 15 13 15 16 32 16 32 17 33 17 33 18 34 18 34 20 36 20 36 19 35 19 35 21 37 21 37 22 39 22 39 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 17 45 17 45 16 45 16 45 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 47 177.4469 -60.3754 53.9884 -61.2118 62.4722 -176.6594 176.291 -60.0251 60.8433 177.5031 59.265 -59.2618 -60.0018 -178.2399 63.2333 -57.5089 -175.219 65.4799 179.9976 62.2874 -57.0137 -59.7775 179.9948 60.1215 175.8859 55.6583 -64.2151 59.5358 -60.6919 179.4348 148.5827 -31.4355 -89.9756 90.0062 33.7699 -146.2483 -89.9696 89.9933 32.6439 -147.3931 145.8331 -34.2039 -89.9759 90.0062 31.7834 -148.2345 145.7323 -34.2855 179.9911 0.1543 0.0098 -179.827 -179.9845 -1.0029 -0.0032 178.9784 179.9871 0.1774 0.0245 -179.7851 -179.9827 1.0298 -0.0202 -179.0077 179.9871 0.1746 0.0051 -179.8073 -179.9842 0.9883 -0.0022 -179.0298 -0.0102 -179.9426 179.8296 -0.1027 -0.003 179.7576 -179.0226 0.738 -0.0141 -179.9711 179.7989 -0.1581 -0.0035 -179.9579 179.8122 -0.1422 0.0054 -179.776 179.0158 -0.7656 -0.0022 -179.7985 179.0473 -0.7489 0.0042 -179.9209 179.9366 0.0115 0.0025 179.9275 -179.7583 0.1668 -0.0004 179.9644 179.9566 -0.0786 -0.0008 179.9703 179.9535 -0.0753 0.0048 -179.9601 179.7862 -0.1786 0.0037 -179.9674 179.8 -0.1711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 15596 LenP2D= 48317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.48D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00258 0.00406 0.00669 0.00764 0.00835 0.01060 0.01126 0.01619 0.01684 0.01715 0.02005 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02163 0.02167 0.02174 0.02183 0.02185 0.02187 0.02201 0.02209 0.02221 0.02227 0.02258 0.02284 0.02303 0.02598 0.04758 0.05043 0.05140 0.05271 0.05582 0.05936 0.06683 0.06790 0.07769 0.09399 0.10158 0.10351 0.13023 0.13490 0.14147 0.15557 0.15781 0.15951 0.15990 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16023 0.16056 0.16092 0.16156 0.18106 0.18630 0.19703 0.20227 0.21944 0.21990 0.22000 0.22003 0.22008 0.22011 0.22985 0.23358 0.23483 0.24183 0.24457 0.24981 0.25260 0.26271 0.29015 0.31102 0.31359 0.32639 0.33191 0.33769 0.33832 0.34070 0.34342 0.34427 0.34494 0.34836 0.35224 0.35241 0.35260 0.35262 0.35264 0.35264 0.35267 0.35267 0.35269 0.35270 0.35272 0.35300 0.35325 0.35441 0.35681 0.37193 0.37937 0.41212 0.42298 0.42339 0.42398 0.42460 0.42814 0.43063 0.45219 0.46395 0.46429 0.46503 0.46557 0.46613 0.46714 0.46952 0.47249 0.47362 0.47869 0.48059 0.50412 0.52852 RFO step: Lambda=-1.50952519D-08. 1 2 0.00055359 0.00000012 0.00000006 0.00000003 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.79286 1.87354 2.78455 2.79220 2.79351 2.92526 2.11486 2.08622 2.88379 2.10198 2.88738 2.09263 2.11665 2.88586 2.09480 2.11839 2.67649 2.68206 2.67981 2.67618 2.67882 2.67957 2.67173 2.07434 2.66779 2.07117 2.66812 2.07097 2.67062 2.06917 2.67306 2.07467 2.67037 2.07507 2.67173 2.07084 2.67487 2.07101 2.67528 2.07160 2.67290 2.07192 2.67143 2.07146 2.67305 2.07164 2.07077 2.07123 2.07146 1.88648 2.00151 2.00355 1.96549 1.98097 1.96660 1.89131 1.87585 1.87602 1.86787 1.86251 1.94638 1.90723 1.93885 1.91217 1.89632 1.97256 1.88038 1.95702 1.89380 1.90637 1.84836 2.00185 1.85767 1.95360 1.89012 1.90160 1.85150 2.10727 2.09655 2.07924 2.09564 2.10884 2.07798 2.12034 2.08571 2.07618 2.10429 2.08776 2.09112 2.10080 2.07885 2.10350 2.10157 2.06398 2.11752 2.09906 2.07353 2.11012 2.10523 2.08692 2.09103 2.10808 2.08641 2.08870 2.09478 2.09362 2.09477 2.09808 2.09217 2.09294 2.09933 2.09146 2.09239 2.10376 2.08682 2.09261 2.09517 2.09316 2.09483 2.09463 2.09266 2.09589 2.08917 2.09666 2.09734 2.08708 2.09876 2.09733 2.08455 2.10058 2.09803 -2.99229 -0.87204 1.22476 -1.29680 0.84047 2.90394 2.66998 -1.47593 0.58754 2.67734 0.58526 -1.44184 -1.27167 2.91944 0.89234 -1.14481 3.04867 1.03320 2.80518 0.71548 -1.30000 -1.08649 3.07169 0.97642 3.00999 0.88498 -1.21029 1.00468 -1.12033 3.06758 2.38953 -0.76913 -1.81834 1.30619 0.28631 -2.87235 -0.69213 2.49079 1.39223 -1.70804 -2.88367 0.29925 -0.46280 2.72615 1.60876 -1.48548 -2.66792 0.52103 3.11853 -0.02735 -0.00617 3.13114 -3.12108 0.02888 0.00372 -3.12950 -3.09839 0.05961 0.00260 -3.12258 3.09531 -0.05081 -0.00536 3.13170 -3.08394 0.09076 0.01055 -3.09794 3.07896 -0.05951 -0.01648 3.12824 0.00411 3.13976 -3.13320 0.00245 0.00079 -3.14079 3.13389 -0.00769 0.00205 -3.13717 3.12672 -0.01250 0.00237 -3.13734 3.11015 -0.02955 0.00347 3.13788 -3.13359 0.00082 0.00944 -3.13756 -3.13528 0.00091 0.00047 3.13753 -3.13518 0.00188 -0.00290 -3.13996 3.13868 0.00162 -0.00398 -3.13913 3.13524 0.00009 -0.00953 3.13915 3.13017 -0.00434 0.00124 3.13639 -3.13317 0.00199 0.00366 3.13817 -3.13251 0.00200 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 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0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00006 0.00006 0.00008 -0.00004 0.00001 -0.00003 0.00001 -0.00003 0.00007 0.00003 -0.00006 -0.00002 0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00009 0.00003 -0.00001 -0.00002 0.00007 0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00013 -0.00009 -0.00015 0.00010 0.00009 0.00003 0.00010 0.00009 0.00003 0.00019 0.00027 0.00026 0.00014 0.00022 0.00021 -0.00026 -0.00026 -0.00029 -0.00022 -0.00022 -0.00025 -0.00006 -0.00013 -0.00008 -0.00003 -0.00011 -0.00006 0.00001 -0.00006 -0.00001 -0.00006 -0.00010 0.00004 0.00000 0.00001 -0.00003 0.00018 0.00022 0.00016 0.00020 0.00012 0.00016 0.00025 0.00026 0.00030 0.00031 0.00025 0.00026 0.00000 0.00001 0.00004 0.00005 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00009 -0.00005 -0.00013 -0.00001 -0.00003 0.00003 0.00001 0.00005 -0.00007 0.00004 -0.00008 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00012 0.00007 -0.00004 -0.00006 0.00008 0.00007 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00003 0.00002 0.00001 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00007 0.00002 -0.00007 -0.00003 -0.00009 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 0.00002 0.00016 0.00013 -0.00003 -0.00002 -0.00013 0.00009 -0.00004 0.00009 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00000 0.00003 0.00005 0.00004 -0.00002 -0.00008 -0.00003 0.00005 -0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00008 -0.00004 -0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00002 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00050 0.00054 0.00050 0.00049 0.00039 0.00031 0.00015 0.00005 -0.00003 -0.00010 -0.00005 -0.00005 0.00017 0.00022 0.00022 -0.00019 -0.00023 -0.00024 -0.00049 -0.00052 -0.00054 0.00038 0.00033 0.00036 0.00043 0.00038 0.00041 0.00049 0.00045 0.00048 -0.00054 -0.00052 -0.00044 -0.00041 -0.00047 -0.00045 -0.00021 -0.00030 -0.00027 -0.00036 -0.00027 -0.00036 0.00000 -0.00004 0.00007 0.00003 -0.00001 -0.00006 0.00006 0.00007 0.00003 0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00011 -0.00012 -0.00002 -0.00003 0.00011 0.00012 0.00002 0.00003 -0.00003 -0.00014 0.00001 -0.00010 0.00005 0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00005 0.00009 0.00006 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00001 0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 2.79293 1.87356 2.78448 2.79217 2.79343 2.92527 2.11490 2.08622 2.88378 2.10198 2.88736 2.09263 2.11667 2.88585 2.09480 2.11842 2.67650 2.68207 2.67978 2.67621 2.67878 2.67961 2.67171 2.07434 2.66778 2.07117 2.66813 2.07098 2.67064 2.06918 2.67305 2.07467 2.67034 2.07508 2.67173 2.07084 2.67486 2.07101 2.67528 2.07160 2.67289 2.07193 2.67145 2.07146 2.67307 2.07164 2.07077 2.07123 2.07146 1.88645 2.00158 2.00358 1.96565 1.98110 1.96657 1.89129 1.87573 1.87611 1.86783 1.86260 1.94637 1.90719 1.93884 1.91215 1.89631 1.97257 1.88034 1.95705 1.89378 1.90638 1.84836 2.00188 1.85772 1.95364 1.89010 1.90152 1.85147 2.10732 2.09653 2.07922 2.09564 2.10887 2.07796 2.12041 2.08567 2.07615 2.10430 2.08773 2.09115 2.10081 2.07882 2.10352 2.10159 2.06402 2.11746 2.09908 2.07357 2.11005 2.10524 2.08689 2.09105 2.10810 2.08638 2.08870 2.09478 2.09363 2.09476 2.09807 2.09216 2.09295 2.09933 2.09145 2.09241 2.10376 2.08682 2.09261 2.09517 2.09314 2.09486 2.09462 2.09265 2.09590 2.08917 2.09665 2.09735 2.08707 2.09877 2.09733 2.08453 2.10058 2.09805 -2.99179 -0.87150 1.22526 -1.29631 0.84086 2.90425 2.67013 -1.47588 0.58751 2.67724 0.58521 -1.44190 -1.27149 2.91966 0.89255 -1.14501 3.04845 1.03296 2.80469 0.71496 -1.30053 -1.08611 3.07202 0.97678 3.01042 0.88536 -1.20988 1.00517 -1.11989 3.06806 2.38899 -0.76965 -1.81878 1.30577 0.28584 -2.87279 -0.69235 2.49049 1.39196 -1.70839 -2.88394 0.29890 -0.46279 2.72611 1.60883 -1.48545 -2.66793 0.52097 3.11858 -0.02727 -0.00614 3.13119 -3.12113 0.02884 0.00370 -3.12952 -3.09850 0.05950 0.00258 -3.12261 3.09542 -0.05069 -0.00534 3.13173 -3.08397 0.09062 0.01056 -3.09804 3.07901 -0.05944 -0.01647 3.12826 0.00409 3.13975 -3.13323 0.00243 0.00078 -3.14080 3.13388 -0.00770 0.00206 -3.13719 3.12674 -0.01250 0.00234 -3.13739 3.11024 -0.02949 0.00345 3.13788 -3.13361 0.00081 0.00944 -3.13755 -3.13530 0.00090 0.00045 3.13754 -3.13520 0.00188 -0.00288 -3.13996 3.13871 0.00163 -0.00398 -3.13913 3.13526 0.00011 -0.00951 3.13916 3.13022 -0.00431 0.00124 3.13640 -3.13317 0.00198 0.00364 3.13818 -3.13254 0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.002261 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.183077e-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 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 4 38 3 5 6 4 25 26 7 27 8 28 29 9 30 31 10 11 12 14 13 15 16 32 17 33 18 34 19 35 20 36 21 37 22 39 22 40 23 41 24 42 23 43 24 44 45 46 47 1.4779 0.9914 1.4735 1.4776 1.4783 1.548 1.1191 1.104 1.526 1.1123 1.5279 1.1074 1.1201 1.5271 1.1085 1.121 1.4163 1.4193 1.4181 1.4162 1.4176 1.418 1.4138 1.0977 1.4117 1.096 1.4119 1.0959 1.4132 1.095 1.4145 1.0979 1.4131 1.0981 1.4138 1.0958 1.4155 1.0959 1.4157 1.0962 1.4144 1.0964 1.4137 1.0962 1.4145 1.0963 1.0958 1.096 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 5 2 2 2 4 4 25 1 1 1 3 3 7 2 2 2 8 8 28 2 2 2 9 9 30 4 4 10 5 5 12 6 6 13 7 7 16 7 7 17 8 8 18 9 9 19 8 8 20 9 9 21 10 10 22 11 11 22 12 12 23 13 13 24 14 14 23 15 15 24 16 16 17 18 18 20 19 19 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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119.9291 120.0252 120.0133 119.9005 120.0854 119.7008 120.1297 120.169 119.5806 120.2501 120.1683 119.4356 120.3546 120.2085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 38 38 38 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 25 25 25 26 26 26 1 1 3 3 27 27 2 2 28 28 29 29 2 2 30 30 31 31 4 4 11 11 4 4 10 10 5 5 14 14 5 5 12 12 6 6 15 15 6 6 13 13 7 7 32 32 7 7 33 33 8 8 34 34 9 9 35 35 8 8 36 36 9 9 37 37 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 3 7 27 4 25 26 4 25 26 8 28 29 8 28 29 9 30 31 9 30 31 1 7 27 1 7 27 1 7 27 10 11 10 11 10 11 12 14 12 14 12 14 13 15 13 15 13 15 16 32 16 32 17 33 17 33 18 34 18 34 20 36 20 36 19 35 19 35 21 37 21 37 22 39 22 39 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 17 45 17 45 16 45 16 45 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 -171.4456 -49.9643 70.1738 -74.3011 48.1553 166.3835 152.9789 -84.5647 33.6635 153.4001 33.5329 -82.6116 -72.8613 167.2716 51.1271 -65.5929 174.676 59.198 160.7248 40.9938 -74.4843 -62.251 175.9946 55.9445 172.46 50.7056 -69.3445 57.564 -64.1904 175.7595 136.91 -44.0678 -104.1834 74.8389 16.4045 -164.5733 -39.6562 142.7117 79.7687 -97.8633 -165.2221 17.1459 -26.5162 156.1971 92.175 -85.1116 -152.8605 29.8529 178.6784 -1.5668 -0.3534 179.4014 -178.8249 1.6548 0.213 -179.3073 -177.5246 3.4156 0.1492 -178.9106 177.3484 -2.9109 -0.3072 179.4334 -176.6967 5.2001 0.6044 -177.4988 176.4116 -3.4097 -0.944 179.2347 0.2353 179.8948 -179.519 0.1404 0.0454 -179.9541 179.5588 -0.4406 0.1177 -179.7467 179.1481 -0.7162 0.1356 -179.7563 178.1985 -1.6934 0.1986 179.7873 -179.5415 0.0472 0.5408 -179.7691 -179.6381 0.0519 0.0268 179.7671 -179.6324 0.1079 -0.1662 -179.9065 179.8332 0.093 -0.2282 -179.8591 179.6361 0.0052 -0.5462 179.86 179.3453 -0.2484 0.0709 179.7022 -179.5174 0.1139 0.2096 179.804 -179.4798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2414999999998 AuxInfo=1/0/N:23,24,22,18,20,19,21,16,17,12,14,13,15,10,11,5,6,3,8,9,7,4,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3/rA:47ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s5;s6;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18s20;s19s21;s3;s3;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.883167 0.000000 2.430139 1.462514 0.000000 1.426958 2.467053 1.533634 0.000000 3.464023 1.462430 2.402580 2.895782 0.000000 4.204104 1.462441 2.402628 3.767944 2.402612 0.000000 2.382051 3.807801 2.517953 1.512883 4.280397 4.919707 0.000000 4.501414 2.456910 3.749202 4.254089 1.501388 2.887413 5.706858 0.000000 4.495424 2.456924 2.862693 4.255067 3.749695 1.501426 5.158513 4.272710 0.000000 3.610264 4.603916 3.325636 2.500154 4.774730 5.641351 1.384385 6.249433 6.042755 0.000000 2.728629 4.604287 3.325982 2.500205 5.348250 5.603739 1.384275 6.700179 5.493938 2.415997 0.000000 4.581811 3.283792 4.546159 4.717136 2.500056 3.916606 6.213944 1.389944 5.107540 6.877931 7.100893 0.000000 4.914826 3.283931 3.880614 5.054797 4.562664 2.500174 6.020185 4.779946 1.390033 7.070133 6.158856 5.316341 0.000000 5.746915 3.284216 4.578174 5.363370 2.500275 3.099864 6.745325 1.390005 4.493518 7.185028 7.759309 2.416006 5.021291 0.000000 4.950637 3.284237 3.078457 4.490645 4.562946 2.500205 5.010808 5.355030 1.389968 5.767560 5.219655 6.299227 2.416110 5.548965 0.000000 4.725637 5.907173 4.547390 3.782001 6.156348 6.855062 2.397658 7.637995 7.092113 1.394859 2.789920 8.266408 8.110926 8.543632 6.615374 0.000000 4.091748 5.907358 4.547502 3.781916 6.610997 6.824026 2.397398 8.010927 6.630593 2.789565 1.394875 8.452787 7.330085 9.031867 6.143387 2.415983 0.000000 5.884402 4.512415 5.858442 6.101738 3.781890 4.866218 7.603018 2.407468 5.995164 8.268485 8.456470 1.394863 6.008782 2.789814 7.275698 9.658144 9.819532 0.000000 5.697890 4.512523 4.823584 5.927760 5.871545 3.781987 6.665948 6.166092 2.407504 7.765341 6.538753 6.648696 1.394897 6.403397 2.789885 8.649566 7.567557 7.311264 0.000000 6.830805 4.512665 5.883276 6.614020 3.781999 4.236588 8.043127 2.407449 5.481397 8.525631 9.016409 2.789725 5.749278 1.394858 6.636673 9.896450 10.322198 2.416045 7.088830 0.000000 5.728715 4.512672 4.205283 5.454613 5.871711 3.781937 5.770647 6.621791 2.407346 6.601434 5.662893 7.457904 2.789661 6.824976 1.394914 7.265801 6.424882 8.383491 2.415896 7.825696 0.000000 4.917837 6.460968 5.048550 4.281228 6.953654 7.373055 2.768345 8.420075 7.349950 2.415796 2.416081 8.966844 8.225413 9.379095 6.782345 1.394779 1.394903 10.358872 8.561381 10.717699 7.186146 0.000000 6.889017 5.015166 6.426003 6.926564 4.281227 4.998440 8.416907 2.779839 6.158023 9.003177 9.324551 2.415854 6.204886 2.416058 7.424173 10.396244 10.675724 1.394746 7.515153 1.395015 8.549472 11.159636 0.000000 6.066039 5.015209 4.957774 6.102388 6.426805 4.281241 6.554701 6.965596 2.779815 7.556272 6.310646 7.608015 2.415836 7.189273 2.416155 8.265500 7.144465 8.398877 1.394645 8.021433 1.394957 8.080233 8.589048 0.000000 3.379138 2.128430 1.098083 2.176767 2.699121 2.679707 2.742132 4.105673 3.235335 3.106017 3.708552 5.117107 4.473503 4.714068 3.140167 4.260585 4.717746 6.405867 5.387329 6.088700 4.344182 4.945367 6.817517 5.334170 0.000000 2.602083 2.113762 1.093448 2.093914 3.360776 2.670687 2.686154 4.562507 2.506362 3.694411 3.031480 5.277153 3.403378 5.332044 2.475688 4.711808 4.212000 6.530794 4.092658 6.575174 3.360886 4.924060 7.095281 4.075074 1.777105 0.000000 2.036855 2.770156 2.205159 1.093215 2.606163 4.147312 2.102123 3.932186 4.937789 2.586972 3.302319 4.349936 5.775129 5.086477 5.283456 3.950559 4.451859 5.738858 6.780897 6.315433 6.367333 4.708462 6.589005 7.041001 2.584465 3.042796 0.000000 3.025008 2.136576 2.686106 2.547360 1.093414 3.375397 3.920779 2.075195 4.585226 4.378612 5.038927 2.558781 5.321764 3.293056 5.336190 5.771005 6.286673 3.923719 6.574631 4.437604 6.586257 6.593838 4.686942 7.124167 3.079556 3.680549 1.938445 0.000000 4.189111 2.125980 2.670116 3.286352 1.099269 2.701911 4.437808 2.138698 4.093283 4.636593 5.631711 3.338901 5.124017 2.648061 4.673512 5.969833 6.771694 4.498225 6.402912 4.012202 6.048413 6.914978 4.765349 6.794163 2.497884 3.691287 2.901165 1.747330 0.000000 4.833674 2.129201 3.370086 4.587193 2.700456 1.094310 5.860808 2.567233 2.075069 6.607091 6.543263 3.487117 2.554057 2.510800 3.296111 7.865357 7.811718 4.179184 3.920384 3.407191 4.439563 8.399238 4.146085 4.686344 3.710607 3.658087 4.851355 3.703017 3.117190 0.000000 4.883628 2.129229 2.724006 4.153304 2.656677 1.099231 5.148100 3.234648 2.134399 5.623934 5.960113 4.482005 3.335247 3.143715 2.642447 6.789737 7.070577 5.404643 4.493597 4.359359 4.006369 7.435158 5.354258 4.759802 2.537552 3.117016 4.419982 3.683971 2.487089 1.757427 0.000000 3.984095 4.488692 3.402310 2.715747 4.352570 5.511262 2.158328 5.795559 6.156555 1.086200 3.403831 6.499352 7.269323 6.654209 5.982112 2.148501 3.875730 7.861612 8.111397 7.990108 6.981257 3.396524 8.520817 7.983905 2.996746 4.039422 2.416813 3.941432 4.035267 6.418700 5.362000 0.000000 2.452279 4.502333 3.413058 2.732327 5.428282 5.451145 2.167752 6.649530 5.162795 3.409686 1.085883 6.932559 5.603176 7.733448 5.003570 3.875454 2.138091 8.229184 5.874345 8.914299 5.305415 3.389876 9.133480 5.734472 4.044229 2.897780 3.671777 5.177890 5.887425 6.311225 5.981621 4.315671 0.000000 3.908825 3.366547 4.421675 4.265390 2.718825 4.313486 5.727453 2.161178 5.369473 6.465158 6.538109 1.086577 5.536462 3.405356 6.503915 7.823779 7.884141 2.146980 6.790321 3.876240 7.599684 8.449335 3.395731 7.723871 5.126818 5.115998 3.881838 2.388428 3.677305 4.078176 4.981500 6.181061 6.336768 0.000000 5.003575 3.366978 4.280127 5.310300 4.451529 2.719164 6.455437 4.357515 2.161353 7.536560 6.668238 4.681268 1.086523 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2.841475 8.497114 7.651432 2.449072 2.451034 8.747287 7.437163 9.656760 8.426336 1.413817 1.415479 10.075495 8.040341 10.877200 8.970326 0.000000 6.582984 5.146460 6.488727 6.760005 4.370836 5.420567 8.257822 2.843642 6.269202 8.860330 9.235453 2.452263 6.363553 2.449830 7.304032 10.273874 10.596921 1.415698 7.446069 1.413662 8.262565 11.069198 0.000000 5.512984 5.195831 5.412657 6.191683 6.561712 4.372078 6.910087 6.897992 2.846394 8.283167 6.463248 6.529531 2.455425 7.962531 2.448952 9.131142 7.516698 7.310757 1.414440 8.619732 1.414517 8.795365 8.328753 0.000000 3.386897 2.166873 1.119137 2.165492 2.716472 2.996680 2.676197 4.210374 3.830469 3.269478 3.477099 4.901201 4.319119 5.232764 4.756069 4.365170 4.521745 6.306307 5.523466 6.570847 5.877142 4.895121 7.030824 6.209985 0.000000 2.612558 2.101203 1.103980 2.154553 3.402921 2.553037 2.780216 4.593257 2.630262 3.960705 2.965409 4.847336 2.809823 5.825612 3.584394 4.963573 4.210075 6.209799 3.848779 7.004376 4.452946 5.067923 7.171596 4.567708 1.787333 0.000000 2.122945 2.761908 2.187777 1.112319 2.866306 4.213278 2.156792 3.857406 4.933037 2.630720 3.441100 4.054592 4.764579 5.058208 6.229369 4.037450 4.604198 5.344595 5.954891 6.143538 7.185075 4.845035 6.267211 7.072278 2.557436 3.079048 0.000000 3.571827 2.099156 2.540973 2.734910 1.107373 3.385691 3.956210 2.152903 4.620516 4.291363 5.175665 2.976425 4.907204 3.117353 5.860901 5.669345 6.363454 4.250998 6.295393 4.353594 7.066908 6.574675 4.813644 7.256788 2.657756 3.614625 2.093390 0.000000 4.755742 2.164401 2.972512 3.914628 1.120082 2.692985 5.041904 2.171715 4.198149 5.439194 6.074125 3.454404 4.969263 2.648971 5.158054 6.708125 7.231608 4.620873 6.365871 4.057652 6.516759 7.510233 4.866063 7.036845 2.811029 3.829885 3.628341 1.777808 0.000000 4.695172 2.083611 3.399939 4.583448 2.524227 1.108518 5.889232 2.628480 2.150301 6.820603 6.465562 3.077616 3.083262 3.361397 3.005302 8.076590 7.777414 4.048992 4.320329 4.273841 4.266714 8.501074 4.566375 4.803858 3.889386 3.611973 4.791613 3.594827 2.720311 0.000000 4.791879 2.163301 2.787660 4.294687 2.873997 1.121005 5.258838 3.752049 2.168146 6.115074 5.712323 4.476056 3.433940 4.479668 2.661420 7.205047 6.865509 5.644668 4.599969 5.652179 4.060394 7.538245 6.156286 4.857421 2.889220 2.806501 4.696552 3.762923 2.668609 1.781565 0.000000 3.997044 4.713725 3.679377 2.762226 4.674991 6.028139 2.178929 5.871865 6.772856 1.097692 3.440190 6.320323 6.743473 6.838198 7.883050 2.178746 3.920195 7.579392 7.827562 8.018291 8.833433 3.442351 8.348517 8.813680 3.353103 4.386138 2.382460 3.763231 5.011410 6.742290 6.163360 0.000000 2.680795 4.413004 3.197734 2.742577 5.567102 5.084982 2.174651 6.660228 4.737139 3.434642 1.096015 6.581461 4.214985 8.007162 5.540740 3.922321 2.183085 7.861346 4.635527 9.092174 5.874573 3.447187 9.031823 5.471658 3.698204 2.634480 3.787445 5.379115 6.164189 6.080082 5.426106 4.340774 0.000000 3.192279 2.630903 3.667152 3.685745 2.726846 3.385353 5.194588 2.164147 3.891881 6.088741 5.978048 1.095913 3.529957 3.426846 5.247604 7.463806 7.370924 2.191664 4.696597 3.921198 6.094935 8.024540 3.453361 5.868878 4.546876 4.204317 3.521270 3.024168 3.781935 3.192263 4.411296 5.888842 5.672880 0.000000 2.445913 2.584573 2.978408 3.308855 3.833402 2.765956 4.479738 4.134735 2.168914 5.784744 4.627564 3.595378 1.094959 5.461253 3.429882 6.933833 5.999134 4.630570 2.187584 6.196493 3.922223 7.027285 5.851504 3.451627 4.067619 2.716415 3.950595 4.269642 4.688214 3.230703 3.762093 6.066966 3.913770 2.693560 0.000000 6.462119 4.052372 5.192716 5.894405 2.764750 4.308213 7.164011 2.178407 5.733042 7.474590 8.279035 3.438148 6.437883 1.097866 6.619573 8.792215 9.484587 3.918581 7.787122 2.179471 7.938114 9.716651 3.443080 8.456913 5.184689 6.036880 5.364243 3.286083 2.396948 3.686135 4.444242 6.854097 8.327390 4.330642 6.113948 0.000000 6.092308 4.125313 4.588845 6.002866 5.129366 2.737913 6.815024 5.684087 2.179875 7.889649 6.812175 6.033748 3.438100 6.367058 1.098082 8.821117 7.871028 6.973326 3.914546 7.268623 2.176923 8.815075 7.545524 3.441790 4.881709 4.045192 6.664338 6.051365 5.050678 3.100128 2.429666 8.170708 6.208468 5.832897 4.335573 6.452191 0.000000 0.991434 3.871697 3.290386 2.019163 4.600725 5.020341 2.585283 5.221397 5.022993 3.630412 2.985124 4.764006 4.196938 6.599314 6.289460 4.677793 4.192340 5.856832 4.937315 7.429870 6.810490 4.910187 7.114589 6.230591 4.132588 3.482421 2.440186 4.186521 5.557841 5.649682 5.770423 3.969376 2.847602 3.789898 3.262090 7.176123 7.054870 0.000000 5.793642 6.856325 5.565182 4.735489 7.028909 8.003412 3.448718 8.319902 8.531044 2.178761 3.922191 8.755189 8.468808 9.285427 9.446936 1.095844 3.440778 10.035744 9.334140 10.503472 10.236042 2.179468 10.846740 10.188866 5.104639 5.922946 4.722881 6.204372 7.240934 8.865997 7.981040 2.506740 5.018135 8.228702 7.918084 9.218185 9.711315 5.583782 0.000000 4.980545 6.657772 5.262829 4.727647 7.656969 7.323463 3.447637 8.899960 7.027553 3.918456 2.176062 8.951362 6.636425 10.183651 7.604660 3.439891 1.095932 10.256449 6.881482 11.351307 7.827397 2.179910 11.387628 7.488171 5.341357 4.775420 5.570091 7.304218 8.087404 8.378177 7.430350 5.016118 2.514233 8.080802 6.422028 10.367212 8.132031 4.853367 4.346929 0.000000 5.523140 4.987030 6.169497 6.152390 4.727512 5.383816 7.636486 3.447047 5.789037 8.440777 8.421537 2.176038 5.399655 3.916967 6.937722 9.822620 9.803194 1.096242 6.264906 3.438922 7.629191 10.439615 2.180024 7.333777 6.988808 6.678611 5.831460 5.060095 5.585684 4.756842 6.378797 8.117222 8.071188 2.527064 4.736320 5.014799 7.482318 5.914424 10.518211 10.488519 0.000000 4.270812 4.988606 5.128700 5.370918 6.313277 4.741719 6.134119 6.524366 3.444663 7.543142 5.722406 5.811893 2.174502 7.766615 3.912864 8.438197 6.855682 6.535456 1.096415 8.326483 3.437687 8.141902 7.782065 2.179168 6.146402 4.449553 6.192769 6.775125 7.083357 5.166761 5.558334 8.066779 4.700314 4.918299 2.516742 8.452488 5.010907 4.761571 9.507768 6.886362 6.331942 0.000000 7.877196 5.854070 7.172551 7.676021 4.738585 5.997129 9.084393 3.449703 7.151118 9.480617 10.178076 3.921708 7.622747 2.179384 8.017608 10.857243 11.469865 3.440123 8.821461 1.096172 9.163102 11.781408 2.179640 9.529550 7.406990 7.951835 7.092437 5.211268 4.742122 5.092069 6.387723 8.833600 10.109352 5.017285 7.249027 2.507170 7.963358 8.492132 11.299234 12.329364 4.346910 9.347856 0.000000 7.027227 5.931236 6.197875 7.340019 7.169930 4.721232 7.994358 7.600280 3.451568 9.248867 7.593036 7.569850 3.923946 8.426366 2.177870 10.037984 8.534960 8.365863 3.438809 9.153201 1.096265 9.718457 9.128556 2.181134 6.703502 5.358816 8.191059 8.013347 7.321007 5.084270 4.749741 9.740433 6.728576 7.142355 5.018384 8.695808 2.503199 7.862762 11.036269 8.497060 8.589722 4.347032 9.912186 0.000000 6.168225 7.625760 6.174138 5.463133 8.239640 8.532270 3.937278 9.576267 8.638823 3.442758 3.444026 9.842033 8.431708 10.715685 9.337147 2.180596 2.182516 11.168253 8.958464 11.947982 9.822741 1.095804 12.157170 9.648597 5.896110 6.076828 5.920074 7.627556 8.525105 9.543939 8.508941 4.347908 4.353761 9.117698 8.062348 10.740424 9.700039 5.927681 2.512144 2.512765 11.525403 9.036314 12.838470 10.514373 0.000000 7.517358 6.211676 7.556837 7.783202 5.466832 6.424399 9.281587 3.939684 7.180480 9.884503 10.243152 3.445769 7.214476 3.443984 8.157824 11.297068 11.609922 2.183782 8.198336 2.181071 9.037227 12.093591 1.096046 9.058001 8.122171 8.211722 7.280800 5.885651 5.941783 5.525200 7.168196 9.360013 10.011566 4.362699 6.719557 4.349126 8.409060 7.996390 11.860049 12.387436 2.514080 8.472790 2.512975 9.872100 13.181383 0.000000 6.327949 6.264759 6.417430 7.101175 7.638518 5.468080 7.724161 7.939696 3.942563 9.114299 7.138656 7.489629 3.449060 9.003342 3.443433 9.883077 8.094507 8.192555 2.183869 9.600932 2.182375 9.430486 9.233213 1.096169 7.217375 5.528034 8.014139 8.308893 8.131447 5.873907 5.932584 9.708484 6.095222 6.796073 4.359704 9.524725 4.347947 6.954856 10.958728 7.935874 8.117566 2.514906 10.507119 2.515601 10.224455 9.904095 0.000000 0.2632250 0.1511621 0.1081696 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= 274 274 274 274 274 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 15518 LenP2D= 47959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.74D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 270 270 270 270 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -980.340991369657 -980.475686323537 -0.134694953880 -980.707269307150 -0.231582983612 -980.718944543449 -0.011675236299 -980.727576661800 -0.008632118351 -980.728148951396 -0.000572289596 -980.728179516990 -0.000030565594 -980.728241936905 -0.000062419915 -980.728240754709 0.000001182196 -980.728242606291 -0.000001851582 -980.728242655840 -0.000000049549 -980.728242676078 -0.000000020239 -980.728242676882 -0.000000000804 -980.728242676962 -0.000000000080 -980.728242676969 -0.000000000007 -980.728242677 15 9.772724483681e+02 -6.121665682029e+03 2.243430239580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290205. IVT= 268036 IEndB= 268036 NGot= 4160749568 MDV= 3318279172 LenX= 3318279172 LenY= 3318196935 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.83856283e-01 -4.98996070e-01 4.11198931e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022562660 0.020139001 -0.019853249 -0.001064359 -0.000471353 -0.003468933 -0.003895069 -0.009550593 -0.026050731 -0.015184533 -0.007877669 0.011191898 0.010499103 -0.011319322 -0.005216543 0.006989577 0.016088374 -0.005967820 0.028117885 0.000793716 0.002747794 -0.019130017 0.000927853 0.007636406 0.006258377 -0.017423410 0.008650952 -0.006955532 -0.008162388 0.012371820 -0.013314220 0.013392277 -0.011474667 0.001796543 -0.004761104 -0.011795599 0.006111184 0.004443717 -0.009997819 0.010480002 0.001240559 0.009899154 -0.008839029 0.008798564 0.007976238 -0.004645488 -0.007283573 0.010671788 -0.007399037 0.005690972 -0.005783757 0.003591445 -0.004101440 -0.011062903 0.004912684 0.005628309 -0.009872605 0.008685968 0.003771507 0.008608486 -0.009862141 0.005292748 0.006643251 -0.013997251 -0.000097469 0.002271389 0.013289660 -0.000136272 -0.002478418 -0.005523354 0.011700354 -0.003742134 -0.006153096 -0.003576149 0.012491904 0.000802856 0.007115385 0.000189257 0.006346741 -0.008048669 0.011333216 -0.008944030 0.000312201 -0.005534982 -0.002172213 -0.000213038 0.015501842 0.005588477 -0.009014935 -0.002069019 -0.002433859 -0.002767757 0.014888446 0.005912994 -0.003723694 0.002868259 0.007064053 0.000787336 -0.003343567 -0.006398737 -0.000644643 -0.002702545 0.004509993 -0.004964418 -0.001688423 -0.004346429 0.001622804 0.004990118 -0.000722796 -0.004793929 0.004952670 -0.007063655 -0.010025764 -0.009713700 -0.003055410 -0.003782144 0.004978934 -0.004239185 0.003652403 -0.003859925 0.002396345 -0.002617951 -0.005809338 0.002645269 0.003583292 -0.005145916 0.004759026 0.002125928 0.004512902 -0.005357549 0.002829417 0.003253530 -0.006752946 -0.000317238 0.001137760 0.006749224 -0.000398709 -0.001294426 -0.002620131 0.006136911 -0.001840995 0.028117885 0.008410421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -980.763403662562 -980.763430838767 -0.000027176205 -980.763430853197 -0.000000014431 -980.763430935002 -0.000000081804 -980.763430957179 -0.000000022177 -980.763430958307 -0.000000001128 -980.763430958343 -0.000000000036 -980.763430958342 0.000000000001 -980.763430958 8 9.755600291733e+02 -6.066955343839e+03 2.217203358660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290205. IVT= 268036 IEndB= 268036 NGot= 4160749568 MDV= 3318279172 LenX= 3318279172 LenY= 3318196935 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761610 -13.987827 -9.958275 -9.923726 -9.920086 -9.918877 -9.917901 -9.913048 -9.912715 -9.911976 -9.911557 -9.908776 -9.906369 -9.901415 -9.900503 -9.899043 -9.898787 -9.898111 -9.895262 -9.893583 -9.893049 -9.892110 -9.891420 -9.883014 -0.929500 -0.841235 -0.782463 -0.768392 -0.761571 -0.710049 -0.693538 -0.679918 -0.678707 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9.755600291733D+02 PT9086S 2017-05-12T18:37:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.416730 -0.007093 -0.388050 -0.278223 -0.515005 -0.533247 0.413503 0.475498 0.473247 -0.457234 -0.411725 -0.413226 -0.409448 -0.410966 -0.404768 -0.233722 -0.229478 -0.237543 -0.238645 -0.256356 -0.257200 -0.247565 -0.245532 -0.245266 0.194755 0.278798 0.215258 0.216316 0.189732 0.249656 0.182751 0.243508 0.288326 0.248033 0.246987 0.251278 0.247963 0.344008 0.230312 0.232246 0.229435 0.228986 0.230716 0.229756 0.233094 0.232060 0.230803 0.00000 -9.91888 -9.91790 -9.91305 -9.91272 -9.91198 -9.91156 -9.90878 -9.90637 -9.90142 -9.90050 -9.89904 -9.89879 -9.89811 -9.89526 -9.89358 -9.89305 -9.89211 -9.89142 -9.88301 -0.92950 -0.84123 -0.78246 -0.76839 -0.76157 -0.71005 -0.69354 -0.67992 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13237 0.85944 0.94455 0.93190 1.27592 1.19961 0.95531 0.48796 0.44625 0.21816 1.15931 0.83097 0.82033 0.75964 0.91740 0.89563 1.21957 0.07019 0.05113 0.41407 1.17432 0.81412 0.73268 0.64505 0.80141 0.93501 0.90187 0.05205 0.16703 0.17443 1.17444 0.81391 0.73677 0.64683 0.89065 0.90513 0.75009 0.07992 0.18425 0.03114 1.17430 0.81411 0.72752 0.69463 0.88012 0.85241 0.91486 0.09472 0.12640 0.21274 1.17430 0.81412 0.72822 0.68691 0.93430 0.81579 0.89651 0.20304 0.04521 0.18277 1.17440 0.81393 0.75385 0.40904 0.89849 0.89852 0.78832 -0.16786 -0.19735 0.19330 1.17442 0.81396 0.75766 0.39358 0.89335 0.77725 0.90654 -0.13152 0.18932 -0.22721 1.17442 0.81397 0.75716 0.40106 0.76679 0.90053 0.91046 0.20965 -0.13713 -0.22429 1.17439 0.81404 0.75057 0.56404 0.92555 0.90273 0.78312 0.13355 0.16773 0.23900 1.17438 0.81402 0.75172 0.54861 0.91972 0.91106 0.78174 0.02927 0.20629 0.24000 1.17439 0.81399 0.75294 0.56067 0.93311 0.77011 0.90855 0.10200 0.22045 0.11916 1.17438 0.81395 0.75250 0.57415 0.75209 0.95467 0.90749 0.21999 0.13780 0.08334 1.17439 0.81406 0.75024 0.55843 0.91042 0.77985 0.92300 0.08035 0.24542 0.22506 1.17438 0.81407 0.74978 0.55672 0.77362 0.91313 0.92761 0.24520 0.06126 0.22004 1.17442 0.81415 0.75592 0.51841 0.91463 0.91042 0.77760 -0.00756 0.13053 0.22962 1.17442 0.81414 0.75524 0.52915 0.92531 0.90308 0.77469 0.04621 0.08784 0.21841 1.17442 0.81413 0.75507 0.52539 0.90912 0.76814 0.92581 -0.02936 0.23054 0.15554 1.17442 0.81412 0.75441 0.52795 0.76054 0.91206 0.93074 0.24970 -0.04066 0.16541 1.17442 0.81415 0.75526 0.51911 0.91947 0.77248 0.91078 0.09674 0.23735 0.02002 1.17442 0.81415 0.75474 0.52027 0.76366 0.92702 0.91255 0.23738 0.12664 -0.00406 1.17443 0.81417 0.75578 0.53545 0.93808 0.88791 0.77449 0.13836 0.01180 0.20930 1.17442 0.81417 0.75496 0.53423 0.92631 0.77204 0.90347 0.12568 0.22474 0.01655 1.17442 0.81417 0.75448 0.53202 0.76726 0.92521 0.91032 0.24647 0.09994 0.02455 0.51142 0.27738 0.51255 0.23252 0.51800 0.28437 0.51500 0.27708 0.51261 0.28671 0.51067 0.24278 0.51197 0.29164 0.51572 0.25068 0.51275 0.21787 0.51042 0.21740 0.50800 0.19026 0.51645 0.25318 0.51661 0.25614 0.48852 0.16850 0.51595 0.25702 0.51580 0.25610 0.51632 0.25924 0.51678 0.26059 0.51648 0.26066 0.51674 0.26200 0.51569 0.25415 0.51617 0.25818 0.51647 0.25995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.451461 -0.138230 -0.397974 -0.213121 -0.491801 -0.481183 0.435363 0.452646 0.427384 -0.454725 -0.376811 -0.355366 -0.370362 -0.461219 -0.435809 -0.218132 -0.228488 -0.228793 -0.248674 -0.219779 -0.226785 -0.239777 -0.246563 -0.248846 0.211195 0.254928 0.197637 0.207926 0.200683 0.246552 0.196387 0.233598 0.269377 0.272179 0.301741 0.230370 0.227259 0.342971 0.227023 0.228099 0.224441 0.222631 0.222862 0.221260 0.230156 0.225649 0.223582 0.00000 -7.17658438e-01 -7.12845575e-01 2.67971225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8241 -1.8119 0.6811 2.6597 -132.3217 -136.2684 -132.8837 0.7049 3.4576 -2.0318 1.5029 -2.4438 0.9409 0.7049 3.4576 -2.0318 -36.9399 25.1486 -17.0893 -36.8668 -40.4125 -6.5667 21.1724 7.2995 11.6599 8.1610 -7371.6652 -4329.6830 -926.7702 -274.2873 -228.4155 -127.3292 83.3222 -181.3985 126.2786 -2166.9173 -1550.0127 -881.4552 -44.1426 -56.4999 -114.1421 0 -980.763431 5.073E-9 9.399E-6 1.1173381,-1.8168946,0.6995565,0.5240574,2.5706171,-1.5106203 C01 [X(C22H23N1O1)] -0.7176584 -0.7128456 0.2679712 @ 0.000006122 -0.000000885 -0.000015912 -0.000005239 0.000013331 0.000030332 0.000023751 0.000008424 -0.000020108 -0.000013712 -0.000001616 0.000016064 0.000005024 0.000004628 -0.000013005 -0.000007891 -0.000016437 -0.000024239 0.000010834 -0.000001911 0.000002642 -0.000024525 0.000000473 -0.000016679 0.000008499 -0.000027810 -0.000026125 -0.000014817 -0.000005480 0.000003130 -0.000010932 0.000006202 0.000001867 -0.000003707 -0.000006194 0.000022092 0.000002746 -0.000001171 0.000035820 0.000024621 -0.000004642 -0.000000967 -0.000002255 0.000029009 -0.000001745 0.000005516 0.000001299 0.000001547 -0.000001291 -0.000000164 0.000002777 0.000008957 -0.000000875 -0.000006083 -0.000002559 0.000015372 -0.000003737 -0.000009137 -0.000000872 0.000005263 0.000005822 -0.000009711 0.000016583 -0.000000965 0.000005625 -0.000000276 -0.000003247 -0.000000385 -0.000013317 -0.000000702 -0.000004983 -0.000013612 -0.000002556 -0.000006766 0.000006060 -0.000000079 -0.000001178 0.000007920 0.000001169 0.000000383 0.000000909 0.000001968 0.000000196 -0.000005845 -0.000001382 -0.000003300 0.000007459 0.000000025 0.000004192 0.000004209 -0.000001623 0.000006416 0.000007461 0.000001698 0.000003177 0.000001606 0.000003986 -0.000000147 0.000001912 0.000002020 -0.000001274 -0.000006557 0.000002405 0.000004693 -0.000009450 -0.000002201 -0.000002850 0.000000056 0.000004102 -0.000001990 0.000001556 -0.000005944 -0.000001872 -0.000003409 -0.000002315 0.000002102 0.000001592 0.000000341 0.000003076 0.000002837 -0.000003968 -0.000000845 -0.000001346 0.000000859 -0.000000507 -0.000000552 -0.000001930 -0.000002963 -0.000000548 0.000003066 -0.000000811 0.000000923 -0.000000865 0.000001452 0.000003366 -0.000000997 -0.000001958 -0.000001919 0.000001309 -0.000000452 -0.000000552 294.2414999999998 AuxInfo=1/0/N:23,24,22,18,20,19,21,16,17,12,14,13,15,10,11,5,6,3,8,9,7,4,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3/rA:47ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s5;s6;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18s20;s19s21;s3;s3;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000048897 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:23,24,22,18,20,19,21,16,17,12,14,13,15,10,11,5,6,3,8,9,7,4,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3/rA:47ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s5;s6;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18s20;s19s21;s3;s3;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13167.inp" -scrdir="/scratch/" chk=000048897-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000048897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000046 0.099112 0.024989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.820744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1893.4284722125 286 668 286 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:23,24,22,18,20,19,21,16,17,12,14,13,15,10,11,5,6,3,8,9,7,4,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3/rA:47ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s5;s6;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18s20;s19s21;s3;s3;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.933464 0.000000 2.428251 1.473521 0.000000 1.477918 2.527186 1.547980 0.000000 3.816314 1.477567 2.484460 3.180904 0.000000 4.033692 1.478265 2.486671 3.815561 2.459323 0.000000 2.483468 3.859956 2.534743 1.526037 4.505173 4.992848 0.000000 4.512071 2.506683 3.791466 4.278387 1.527938 3.113966 5.729424 0.000000 4.067714 2.530590 3.107562 4.261832 3.816363 1.527131 5.295477 4.318482 0.000000 3.689515 4.767035 3.508325 2.558164 5.056692 5.981185 1.416335 6.319758 6.503460 0.000000 2.950045 4.607557 3.237170 2.552865 5.547315 5.470447 1.419284 6.750949 5.399194 2.444904 0.000000 4.155382 2.952495 4.194331 4.390614 2.552840 3.560518 5.910373 1.418091 4.344851 6.665265 6.811790 0.000000 3.354102 2.946832 3.343080 4.022513 4.299916 2.569624 5.057640 4.654977 1.417569 6.390104 5.028083 4.272046 0.000000 5.914159 3.738565 5.009023 5.576810 2.560837 4.070731 6.965684 1.416176 5.361849 7.408455 8.046054 2.442836 5.872705 0.000000 5.357176 3.800375 4.234514 5.494365 4.996813 2.544707 6.345521 5.497410 1.417965 7.539044 6.259355 5.611375 2.442633 6.365792 0.000000 4.851752 6.059427 4.706503 3.859269 6.412054 7.170960 2.457958 7.716104 7.582283 1.413817 2.826359 8.070462 7.460219 8.783100 8.494063 0.000000 4.312266 5.932824 4.506008 3.852782 6.804139 6.749178 2.456253 8.071230 6.657250 2.822527 1.411731 8.189429 6.329754 9.325753 7.380129 2.446541 0.000000 5.355774 4.330387 5.600487 5.734774 3.853447 4.738350 7.245852 2.455913 5.397341 7.974168 8.132058 1.411908 5.253404 2.820738 6.554840 9.380473 9.512507 0.000000 4.258617 4.348331 4.574318 5.118751 5.712912 3.863911 5.946902 6.003568 2.454837 7.341660 5.616676 5.482865 1.413230 7.190388 2.816487 8.276773 6.790372 6.300283 0.000000 6.814798 4.904495 6.237903 6.689861 3.862462 5.137670 8.132626 2.459088 6.250244 8.607455 9.194070 2.825555 6.625729 1.414526 7.216283 10.002532 10.509908 2.445104 7.836362 0.000000 5.970095 4.970397 5.266686 6.346237 6.256741 3.851232 7.080888 6.678733 2.461403 8.366713 6.748487 6.580461 2.827702 7.598256 1.413100 9.225916 7.786328 7.419292 2.442952 8.340344 0.000000 5.105265 6.557165 5.116763 4.367340 7.178209 7.507067 2.841476 8.497115 7.651432 2.449073 2.451034 8.747287 7.437163 9.656760 8.426337 1.413817 1.415480 10.075496 8.040341 10.877201 8.970326 0.000000 6.582984 5.146460 6.488728 6.760006 4.370836 5.420568 8.257822 2.843642 6.269202 8.860330 9.235453 2.452263 6.363554 2.449831 7.304032 10.273874 10.596921 1.415698 7.446069 1.413663 8.262566 11.069199 0.000000 5.512984 5.195831 5.412656 6.191683 6.561712 4.372077 6.910086 6.897991 2.846394 8.283166 6.463247 6.529531 2.455425 7.962531 2.448952 9.131142 7.516697 7.310757 1.414439 8.619732 1.414517 8.795364 8.328753 0.000000 3.386898 2.166873 1.119137 2.165492 2.716472 2.996679 2.676198 4.210374 3.830469 3.269478 3.477100 4.901201 4.319119 5.232764 4.756069 4.365171 4.521745 6.306308 5.523466 6.570847 5.877143 4.895122 7.030824 6.209984 0.000000 2.612558 2.101202 1.103979 2.154552 3.402921 2.553036 2.780217 4.593257 2.630262 3.960705 2.965409 4.847336 2.809822 5.825611 3.584394 4.963573 4.210076 6.209799 3.848779 7.004375 4.452947 5.067923 7.171595 4.567708 1.787333 0.000000 2.122945 2.761907 2.187778 1.112319 2.866306 4.213278 2.156792 3.857407 4.933038 2.630720 3.441100 4.054592 4.764578 5.058208 6.229369 4.037450 4.604198 5.344595 5.954891 6.143538 7.185075 4.845035 6.267211 7.072277 2.557436 3.079048 0.000000 3.571827 2.099155 2.540973 2.734910 1.107372 3.385691 3.956210 2.152904 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5.461253 3.429882 6.933833 5.999133 4.630571 2.187584 6.196493 3.922223 7.027285 5.851505 3.451626 4.067619 2.716415 3.950594 4.269641 4.688215 3.230703 3.762093 6.066967 3.913770 2.693560 0.000000 6.462119 4.052372 5.192715 5.894405 2.764749 4.308213 7.164011 2.178407 5.733042 7.474589 8.279035 3.438148 6.437883 1.097865 6.619573 8.792215 9.484587 3.918580 7.787122 2.179471 7.938115 9.716651 3.443080 8.456913 5.184688 6.036879 5.364243 3.286082 2.396947 3.686135 4.444242 6.854097 8.327390 4.330642 6.113948 0.000000 6.092309 4.125313 4.588844 6.002865 5.129366 2.737913 6.815024 5.684087 2.179875 7.889649 6.812175 6.033748 3.438100 6.367059 1.098082 8.821117 7.871028 6.973327 3.914545 7.268623 2.176923 8.815075 7.545525 3.441790 4.881709 4.045192 6.664338 6.051366 5.050678 3.100128 2.429667 8.170709 6.208469 5.832897 4.335574 6.452191 0.000000 0.991433 3.871697 3.290387 2.019163 4.600726 5.020341 2.585282 5.221397 5.022993 3.630412 2.985124 4.764007 4.196938 6.599314 6.289460 4.677793 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8.440776 8.421537 2.176039 5.399655 3.916968 6.937722 9.822620 9.803193 1.096243 6.264906 3.438922 7.629192 10.439615 2.180025 7.333776 6.988808 6.678611 5.831460 5.060095 5.585684 4.756842 6.378796 8.117223 8.071188 2.527064 4.736320 5.014799 7.482319 5.914424 10.518211 10.488519 0.000000 4.270812 4.988606 5.128700 5.370918 6.313277 4.741719 6.134118 6.524366 3.444662 7.543142 5.722406 5.811894 2.174502 7.766615 3.912864 8.438198 6.855682 6.535456 1.096416 8.326483 3.437687 8.141902 7.782065 2.179168 6.146402 4.449553 6.192769 6.775125 7.083357 5.166761 5.558334 8.066780 4.700315 4.918300 2.516742 8.452488 5.010907 4.761571 9.507768 6.886363 6.331941 0.000000 7.877196 5.854071 7.172552 7.676021 4.738585 5.997130 9.084393 3.449703 7.151119 9.480617 10.178076 3.921708 7.622748 2.179384 8.017608 10.857244 11.469865 3.440123 8.821462 1.096172 9.163104 11.781408 2.179640 9.529550 7.406990 7.951835 7.092438 5.211268 4.742122 5.092070 6.387724 8.833600 10.109353 5.017285 7.249028 2.507171 7.963359 8.492133 11.299234 12.329365 4.346910 9.347857 0.000000 7.027227 5.931236 6.197874 7.340019 7.169930 4.721231 7.994358 7.600280 3.451567 9.248867 7.593036 7.569850 3.923946 8.426367 2.177870 10.037984 8.534960 8.365863 3.438809 9.153201 1.096265 9.718457 9.128557 2.181134 6.703501 5.358815 8.191059 8.013347 7.321006 5.084270 4.749741 9.740433 6.728576 7.142355 5.018384 8.695808 2.503198 7.862761 11.036268 8.497060 8.589722 4.347032 9.912187 0.000000 6.168225 7.625760 6.174139 5.463133 8.239640 8.532269 3.937278 9.576267 8.638823 3.442758 3.444027 9.842033 8.431708 10.715684 9.337147 2.180596 2.182516 11.168253 8.958464 11.947982 9.822741 1.095804 12.157170 9.648597 5.896111 6.076829 5.920074 7.627556 8.525105 9.543939 8.508940 4.347908 4.353761 9.117698 8.062348 10.740423 9.700039 5.927681 2.512143 2.512766 11.525403 9.036314 12.838470 10.514373 0.000000 7.517357 6.211675 7.556837 7.783202 5.466832 6.424399 9.281587 3.939683 7.180480 9.884502 10.243152 3.445768 7.214475 3.443984 8.157823 11.297068 11.609921 2.183781 8.198336 2.181071 9.037227 12.093591 1.096045 9.058001 8.122170 8.211721 7.280800 5.885650 5.941783 5.525200 7.168196 9.360013 10.011565 4.362698 6.719557 4.349125 8.409060 7.996390 11.860049 12.387435 2.514080 8.472789 2.512975 9.872099 13.181382 0.000000 6.327949 6.264760 6.417431 7.101175 7.638519 5.468081 7.724161 7.939697 3.942563 9.114300 7.138656 7.489630 3.449060 9.003344 3.443433 9.883078 8.094507 8.192556 2.183869 9.600933 2.182375 9.430486 9.233214 1.096170 7.217376 5.528034 8.014140 8.308893 8.131448 5.873908 5.932585 9.708485 6.095222 6.796074 4.359705 9.524725 4.347948 6.954856 10.958728 7.935874 8.117566 2.514906 10.507121 2.515601 10.224456 9.904095 0.000000 C22H23NO 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 0 294.2414999999998 AuxInfo=1/0/N:23,24,22,18,20,19,21,16,17,12,14,13,15,10,11,5,6,3,8,9,7,4,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3/rA:47ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s5;s6;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s18s20;s19s21;s3;s3;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2632250 0.1511621 0.1081696 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 15518 LenP2D= 47959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.74D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 270 270 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -980.414800803673 -980.531154725940 -0.116353922268 -980.736602063549 -0.205447337609 -980.752683106247 -0.016081042698 -980.762505936897 -0.009822830650 -980.763252935735 -0.000746998839 -980.763283642024 -0.000030706289 -980.763480380819 -0.000196738795 -980.763478589897 0.000001790922 -980.763481087191 -0.000002497294 -980.763481131765 -0.000000044574 -980.763481147470 -0.000000015705 -980.763481148505 -0.000000001035 -980.763481148597 -0.000000000092 -980.763481148640 -0.000000000043 -980.763481149 15 9.755597171296e+02 -6.066954596884e+03 2.217202926393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290681. IVT= 268512 IEndB= 268512 NGot= 4160749568 MDV= 3318278696 LenX= 3318278696 LenY= 3318196459 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036007. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.03D+02 7.25D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 8.84D+01 1.56D+00. 141 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 3.34D-01 4.96D-02. 141 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 7.17D-05 6.89D-04. 90 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.01D-08 1.31D-05. 4 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.93D-12 9.06D-08. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.03D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 661 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.247 16.812 244.981 -2.992 21.813 197.934 436.157 39.059 436.481 -2.116 63.844 409.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4147.399S 2017-05-12T18:46:17.000+02:00 -18.76163 -13.98782 -9.95828 -9.92373 -9.92009 -9.91889 -9.91790 -9.91305 -9.91272 -9.91198 -9.91156 -9.90878 -9.90638 -9.90141 -9.90051 -9.89905 -9.89880 -9.89813 -9.89526 -9.89358 -9.89304 -9.89211 -9.89144 -9.88301 -0.92951 -0.84123 -0.78247 -0.76840 -0.76157 -0.71005 -0.69354 -0.67992 -0.67871 -0.66547 -0.65932 -0.64978 -0.61613 -0.59069 -0.55362 -0.54752 -0.53734 -0.53215 -0.52479 -0.51747 -0.49848 -0.47584 -0.45957 -0.45103 -0.44841 -0.42861 -0.42359 -0.41038 -0.40656 -0.39801 -0.39454 -0.38866 -0.38531 -0.37841 -0.37447 -0.36676 -0.36357 -0.35795 -0.35280 -0.34643 -0.34314 -0.34251 -0.33122 -0.32158 -0.31942 -0.30873 -0.30547 -0.30085 -0.29240 -0.29063 -0.28610 -0.28511 -0.27123 -0.23734 -0.23204 -0.21885 -0.21796 -0.21486 -0.21147 -0.20459 -0.16032 -0.04711 -0.04415 -0.03312 -0.03124 -0.02467 -0.02270 0.04800 0.07910 0.08497 0.08673 0.09619 0.09804 0.10146 0.10777 0.11390 0.11724 0.11944 0.12182 0.12777 0.13123 0.13763 0.13940 0.14304 0.14549 0.14731 0.15097 0.15635 0.15801 0.16026 0.16493 0.17335 0.17527 0.17929 0.18483 0.19857 0.20336 0.20897 0.21188 0.21820 0.22088 0.22720 0.23036 0.24208 0.24935 0.25387 0.26491 0.26864 0.27067 0.27443 0.28163 0.28718 0.28997 0.29285 0.29873 0.30074 0.30478 0.31458 0.32057 0.32296 0.33066 0.33714 0.33982 0.34411 0.34613 0.35354 0.35514 0.35816 0.36148 0.36491 0.36862 0.37256 0.37328 0.37865 0.38113 0.38693 0.39163 0.39601 0.39978 0.40358 0.40973 0.41541 0.41912 0.41975 0.42167 0.42533 0.42817 0.43238 0.43884 0.44396 0.44631 0.45227 0.45519 0.46102 0.47132 0.48059 0.48781 0.49215 0.50516 0.50970 0.51799 0.52634 0.53824 0.55277 0.56628 0.57470 0.58641 0.60007 0.60488 0.61947 0.62424 0.62746 0.63322 0.63718 0.63818 0.64608 0.65689 0.66379 0.68304 0.69188 0.70532 0.72467 0.72760 0.73827 0.74944 0.75995 0.77696 0.79647 0.80887 0.83880 0.86508 0.89272 0.90351 0.90641 0.91397 0.91799 0.92226 0.93303 0.93449 0.94367 0.96227 0.96475 0.97742 0.98902 1.00228 1.01454 1.02258 1.03456 1.03746 1.05628 1.05954 1.08009 1.09422 1.10777 1.11534 1.13398 1.14813 1.16087 1.16833 1.17210 1.18678 1.20658 1.22432 1.23098 1.26155 1.29480 1.31585 1.32573 1.34001 1.35582 1.39638 1.45280 1.45779 1.49768 1.50825 1.54363 1.59546 1.72266 22.30810 22.32889 22.35256 22.51462 22.54001 22.55010 22.55253 22.56435 22.57282 22.58763 22.62327 22.64219 22.64798 22.65953 22.67639 22.68161 22.68470 22.70080 22.71942 22.77249 22.78816 22.79921 31.56222 41.51662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.451436 -0.138179 -0.398002 -0.213172 -0.491788 -0.481161 0.435206 0.452515 0.427277 -0.454613 -0.376747 -0.355407 -0.370374 -0.461125 -0.435892 -0.218138 -0.228451 -0.228808 -0.248715 -0.219777 -0.226762 -0.239791 -0.246562 -0.248871 0.211196 0.254949 0.197640 0.207927 0.200703 0.246555 0.196381 0.233569 0.269374 0.272215 0.301841 0.230348 0.227289 0.342988 0.227028 0.228092 0.224453 0.222689 0.222875 0.221254 0.230157 0.225661 0.223587 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C C C C C C C C C C C C -0.108448 -0.138179 0.068143 -0.015532 -0.083157 -0.038224 0.435206 0.452515 0.427277 -0.221043 -0.107372 -0.083191 -0.068533 -0.230778 -0.208603 0.008890 -0.000359 -0.004355 -0.026026 0.003097 -0.005508 -0.009633 -0.020900 -0.025284 0.00000 7.78143680e-01 -6.50865188e-01 -2.57523212e-01 2.73247025e+02 1.68115712e+01 2.44980820e+02 -2.99238500e+00 2.18126537e+01 1.97933920e+02 -1.7624 -0.0008 -0.0008 -0.0008 2.6665 5.4502 15.4954 22.9748 28.2382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3642 22.8816 28.2302 32.9459 38.6839 44.4957 72.1619 81.6763 110.0758 134.8201 171.2003 193.6060 199.8939 213.0498 256.3365 301.1207 309.0768 314.3124 320.1430 358.0438 398.5742 404.9830 406.7666 408.5801 429.7601 469.4610 481.6756 527.1966 534.4004 592.0425 613.7790 615.5708 615.9232 618.3328 629.5249 704.2506 706.8695 707.5748 738.4493 747.1575 765.9198 795.8423 807.8219 810.3730 854.0200 857.4802 859.6137 861.7719 880.3356 914.0792 915.2852 924.0898 977.6931 979.3679 980.1057 982.2300 983.6784 988.6996 989.4317 990.3681 997.4280 1002.6812 1006.2160 1018.3479 1024.3315 1026.5241 1028.4172 1029.9437 1076.2419 1080.7231 1084.2858 1126.3612 1142.1704 1169.4481 1169.9334 1172.6738 1180.2008 1184.5785 1186.2937 1200.3908 1207.2661 1211.2608 1224.7825 1251.4939 1259.8559 1265.8502 1294.1399 1317.9531 1322.6952 1331.4552 1334.0532 1361.5463 1362.5154 1381.2888 1386.4643 1386.6401 1392.7098 1439.1172 1440.5934 1441.1762 1457.3880 1464.5498 1468.9334 1480.5114 1483.2388 1483.6617 1592.5527 1593.5822 1594.2799 1611.9160 1613.8782 1614.7743 2836.4217 2848.6062 2866.6643 2941.0794 2991.1473 3001.5216 3056.7509 3106.8209 3109.0299 3113.9689 3120.7319 3122.2693 3125.7609 3134.5343 3135.1739 3137.2657 3147.3857 3148.3928 3152.0595 3160.6056 3161.8914 3163.8280 3550.9379 5.0103 5.0381 5.1625 3.7715 3.8990 3.8920 5.2107 4.6576 4.0326 3.8042 4.6880 4.5004 4.6053 4.3889 2.7886 2.0895 2.7988 2.6098 1.6928 2.5395 3.8837 2.8074 2.8634 2.9888 2.9000 2.9866 3.0579 3.8189 3.1415 5.2051 5.5686 6.3757 6.2299 5.8319 5.1596 2.2644 1.7618 2.1586 1.4883 1.4933 1.8777 3.7119 3.7376 4.0723 2.4741 1.3485 1.3506 1.2529 3.0097 1.3775 1.3713 1.4541 1.8679 1.4921 1.6039 1.5477 1.4522 4.3905 6.1092 4.6781 1.3354 1.4112 1.6443 2.3869 2.2394 2.1732 2.1042 2.5158 1.6173 1.5925 1.6022 1.9385 2.1855 1.0547 1.0550 1.0569 1.1178 1.1163 1.1169 2.1355 2.3880 2.4166 1.3215 1.3919 1.3425 1.3555 1.4493 1.3397 1.3783 1.3582 1.2703 1.6725 1.7945 1.6837 6.5424 4.5141 2.6246 2.0985 2.0339 2.0989 1.1378 1.1318 1.1889 2.2868 1.9855 2.1727 6.0966 6.0744 6.1567 6.0893 6.0748 5.9545 1.0718 1.0718 1.0708 1.0836 1.0848 1.0849 1.0878 1.0870 1.0873 1.0874 1.0865 1.0862 1.0861 1.0926 1.0917 1.0912 1.0953 1.0960 1.0959 1.1012 1.0994 1.1014 1.0658 0.0007 0.0016 0.0024 0.0024 0.0034 0.0045 0.0160 0.0183 0.0288 0.0407 0.0810 0.0994 0.1084 0.1174 0.1080 0.1116 0.1575 0.1519 0.1022 0.1918 0.3635 0.2713 0.2791 0.2940 0.3156 0.3878 0.4180 0.6254 0.5286 1.0750 1.2360 1.4234 1.3925 1.3137 1.2047 0.6617 0.5187 0.6367 0.4782 0.4912 0.6490 1.3852 1.4371 1.5756 1.0632 0.5842 0.5880 0.5482 1.3743 0.6781 0.6769 0.7316 1.0520 0.8432 0.9078 0.8797 0.8279 2.5287 3.5238 2.7034 0.7827 0.8359 0.9809 1.4584 1.3844 1.3492 1.3112 1.5724 1.1037 1.0959 1.1098 1.4490 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