Gaussian 09 GINC-KIMIK2068 CBGUSER 000032146 EM64L-G09RevD.01 1-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 291.6696999999998 0 1 AuxInfo=1/0/N:11,12,9,10,22,19,20,15,16,13,14,17,18,6,5,8,7,21,4,1,3,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47ClNNCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s4;s2;s2;s9;s10;s7;s7;s8;s8;s13;s14;s15;s16;s1s17s18;s19s20;s4;s5;s5;s6;s6;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22522.inp" -scrdir="/scratch/" chk=000032146.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032146 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 35 14 14 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 34.9688527 14.0030740 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 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 3 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 21 5 9 10 4 6 28 7 8 23 6 24 25 26 27 13 14 15 16 11 29 30 12 31 32 33 34 35 36 37 38 17 39 18 40 19 41 20 42 21 43 21 44 22 45 22 46 47 1.7211 1.4625 1.4625 1.4625 1.4558 1.459 1.0206 1.5217 1.5215 1.1011 1.5258 1.0986 1.0955 1.0935 1.0934 1.38 1.3801 1.3802 1.3799 1.5193 1.0973 1.0948 1.5192 1.097 1.0926 1.0955 1.0945 1.0961 1.0955 1.0943 1.0961 1.395 1.0853 1.3948 1.0855 1.395 1.0853 1.3948 1.0857 1.3949 1.087 1.3948 1.087 1.3947 1.086 1.395 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 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 5 5 9 4 4 6 3 3 3 7 7 8 2 2 2 6 6 24 3 3 3 5 5 26 4 4 13 4 4 15 2 2 2 11 11 29 2 2 2 12 12 31 9 9 9 33 33 34 10 10 10 36 36 37 7 7 17 7 7 18 8 8 19 8 8 20 13 13 21 14 14 21 15 15 22 16 16 22 1 1 17 19 19 20 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 9 10 10 6 28 28 7 8 23 8 23 23 6 24 25 24 25 25 5 26 27 26 27 27 13 14 14 15 16 16 11 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 20 42 42 21 43 43 21 44 44 22 45 45 22 46 46 17 18 18 20 47 47 110.4555 110.4543 110.4553 110.8567 109.8197 108.891 112.3783 112.4143 106.0261 111.8569 106.0167 107.6433 110.1549 111.0716 111.1753 110.3417 106.2931 107.6714 110.1622 105.3957 114.4201 111.1024 108.0606 107.6854 118.9201 118.9061 122.1738 118.9214 118.9264 122.1522 111.1812 111.9787 110.5978 109.5863 105.6587 107.5846 111.1802 112.2234 111.605 109.9872 103.5541 107.9033 111.868 112.5387 109.4539 109.1186 107.2073 106.372 111.8058 112.4709 109.6112 108.9733 107.2753 106.4354 118.9086 121.9157 119.1729 118.9166 122.8456 118.2271 118.922 121.8834 119.1913 118.9339 123.0398 117.9964 119.9993 119.2021 120.7985 120.0016 119.2153 120.7826 119.996 120.0048 119.9991 119.9873 120.0352 119.9762 119.9923 120.0075 120.0002 120.0087 119.9968 119.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 6 6 6 28 28 28 4 4 4 28 28 28 3 3 8 8 23 23 3 3 7 7 23 23 2 2 2 24 24 24 25 25 25 4 4 14 14 4 4 13 13 4 4 16 16 4 4 15 15 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 7 7 39 39 7 7 40 40 8 8 41 41 8 8 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 24 25 6 24 25 11 29 30 11 29 30 12 31 32 12 31 32 7 8 23 7 8 23 5 26 27 5 26 27 13 14 13 14 13 14 15 16 15 16 15 16 3 26 27 3 26 27 3 26 27 17 39 17 39 18 40 18 40 19 41 19 41 20 42 20 42 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 43 21 43 21 44 21 44 22 45 22 45 22 46 22 46 1 18 1 18 1 17 1 17 20 47 20 47 19 47 19 47 179.0484 -58.3872 61.4887 -58.4573 64.107 -176.017 -57.505 65.457 -174.5612 -179.9987 -57.0367 62.9451 177.5006 -58.8369 62.4268 -60.005 63.6574 -175.0788 173.0451 -59.702 57.6588 52.6737 179.9266 -62.7126 179.568 -60.5033 57.6013 -59.51 60.4187 178.5233 -150.0661 30.0017 82.3844 -97.5478 -34.6742 145.3936 149.9875 -29.9915 -82.4824 97.5386 33.5922 -146.3868 179.2446 62.8313 -55.0957 56.2517 -60.1616 -178.0885 -60.2137 -176.627 65.446 -179.9323 0.6804 -0.0024 -179.3897 179.9371 1.1508 0.0072 -178.7791 -179.9771 -0.6462 0.0012 179.3321 179.9856 -2.0459 0.0073 177.9759 -47.7068 75.5687 -166.3811 -172.0333 -48.7577 69.2925 72.3234 -164.401 -46.3508 -48.2377 74.7488 -167.0603 -173.1657 -50.1792 68.0117 71.7362 -165.2773 -47.0864 -0.0044 -179.8813 179.3999 -0.477 -0.0051 -179.7298 178.8377 -0.8871 -0.0036 179.8681 -179.3529 0.5188 -0.0133 179.558 -178.0847 1.4866 179.9502 0.0064 -0.1749 179.8813 -179.9454 -0.0016 -0.225 179.7188 -0.0024 -179.9249 -179.8741 0.2034 0.011 179.9335 -179.5606 0.3619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 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= 17391 NPrTT= 86441 LenC2= 14690 LenP2D= 45453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.41D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00201 0.00271 0.00453 0.00520 0.00550 0.00776 0.00941 0.01001 0.01010 0.01588 0.01691 0.02130 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02163 0.02191 0.02200 0.02224 0.02255 0.02260 0.02270 0.02303 0.02343 0.02493 0.02536 0.04393 0.04509 0.04529 0.04912 0.05337 0.05517 0.05575 0.05585 0.05593 0.05677 0.05692 0.05720 0.05757 0.06379 0.06587 0.08967 0.09531 0.09576 0.09826 0.11752 0.12318 0.12739 0.12988 0.13040 0.15364 0.15849 0.15935 0.15986 0.16000 0.16001 0.16001 0.16001 0.16003 0.16008 0.16010 0.16031 0.16061 0.16076 0.16271 0.18226 0.18948 0.19440 0.20461 0.21460 0.21829 0.22005 0.22011 0.22033 0.22751 0.23246 0.23559 0.24080 0.24769 0.25020 0.25157 0.25444 0.27999 0.28847 0.30487 0.30672 0.30700 0.31447 0.32616 0.33674 0.33721 0.33909 0.34034 0.34121 0.34165 0.34181 0.34210 0.34297 0.34313 0.34348 0.34429 0.34525 0.34680 0.35016 0.35166 0.35203 0.35264 0.35272 0.35278 0.35305 0.35347 0.35361 0.35388 0.36766 0.37410 0.37882 0.41016 0.42079 0.42495 0.42591 0.43146 0.43294 0.44415 0.46430 0.46476 0.46507 0.46976 0.48118 0.48740 0.48789 0.50037 RFO step: Lambda=-3.50516725D-08. 1 2 0.00143368 0.00000081 0.00000044 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 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 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 3.45296 2.80277 2.81066 2.81218 2.80459 2.79852 1.94483 2.89945 2.91260 2.11606 2.91442 2.12005 2.08626 2.11258 2.08618 2.67450 2.68100 2.67621 2.67567 2.91133 2.11673 2.08857 2.91162 2.11742 2.09046 2.08579 2.08871 2.09051 2.08595 2.08819 2.09059 2.67294 2.07232 2.66711 2.06824 2.66970 2.07459 2.66939 2.07112 2.65813 2.06682 2.66302 2.06728 2.67320 2.07122 2.67283 2.07160 2.07098 1.97717 1.96478 1.97557 2.00926 1.93600 1.94956 1.90301 1.94302 1.94090 1.94410 1.86696 1.86450 1.95168 1.94673 1.90994 1.91108 1.88685 1.85406 1.92484 1.96088 1.90148 1.91587 1.89893 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0.00100 0.00109 0.00097 0.00047 0.00049 0.00046 0.00048 0.00049 0.00050 0.00012 0.00017 0.00002 0.00006 0.00010 -0.00005 0.00015 0.00020 0.00005 -0.00009 -0.00011 0.00002 0.00001 0.00010 0.00018 -0.00001 0.00007 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00002 0.00000 0.00005 0.00004 0.00001 0.00007 0.00005 -0.00012 -0.00011 -0.00010 -0.00023 -0.00023 -0.00022 -0.00016 -0.00016 -0.00015 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00009 -0.00010 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00005 0.00000 -0.00004 0.00001 0.00006 0.00002 0.00007 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00023 0.00003 0.00005 0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00004 -0.00002 0.00003 0.00003 0.00001 0.00008 -0.00004 -0.00003 0.00004 -0.00001 0.00004 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00004 0.00002 -0.00006 0.00001 0.00003 0.00001 0.00004 0.00001 0.00002 0.00001 0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00011 0.00002 -0.00004 -0.00004 0.00009 0.00007 0.00008 0.00010 -0.00009 -0.00016 0.00002 0.00006 0.00017 0.00003 -0.00015 -0.00006 0.00006 -0.00007 0.00000 0.00001 -0.00018 0.00000 0.00015 0.00002 0.00002 0.00002 -0.00004 -0.00005 0.00007 -0.00003 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00005 0.00008 -0.00013 0.00002 -0.00003 0.00005 -0.00007 0.00005 -0.00001 0.00002 -0.00008 0.00003 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00014 0.00012 0.00006 -0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00002 0.00006 -0.00008 -0.00001 -0.00001 0.00003 -0.00004 0.00003 -0.00013 -0.00018 -0.00011 -0.00027 0.00112 0.00112 0.00110 0.00123 0.00123 0.00121 0.00045 0.00061 0.00061 0.00028 0.00043 0.00044 -0.00063 -0.00071 -0.00064 -0.00076 -0.00085 -0.00078 -0.00061 -0.00060 -0.00068 -0.00046 -0.00045 -0.00054 0.00166 0.00156 0.00159 0.00149 0.00160 0.00150 0.00111 0.00107 0.00117 0.00113 0.00114 0.00109 0.00006 0.00005 -0.00006 -0.00005 -0.00007 -0.00018 0.00003 0.00002 -0.00009 -0.00010 -0.00013 0.00000 -0.00004 0.00013 0.00034 0.00003 0.00025 -0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00017 -0.00004 -0.00022 0.00039 0.00046 0.00047 0.00041 0.00048 0.00049 0.00041 0.00048 0.00049 0.00040 0.00041 0.00044 0.00028 0.00029 0.00031 0.00028 0.00029 0.00032 -0.00004 -0.00005 0.00000 -0.00002 -0.00003 -0.00001 -0.00025 -0.00022 0.00001 0.00006 0.00001 0.00007 0.00003 0.00005 0.00021 0.00023 -0.00001 0.00004 0.00000 0.00006 0.00005 0.00000 0.00002 -0.00003 -0.00002 -0.00003 -0.00007 -0.00008 0.00000 0.00002 -0.00002 -0.00001 3.45273 2.80279 2.81071 2.81218 2.80460 2.79854 1.94486 2.89946 2.91262 2.11603 2.91440 2.12009 2.08622 2.11256 2.08621 2.67453 2.68101 2.67629 2.67563 2.91130 2.11677 2.08855 2.91166 2.11744 2.09044 2.08580 2.08870 2.09049 2.08596 2.08817 2.09058 2.67290 2.07234 2.66707 2.06826 2.66964 2.07460 2.66942 2.07113 2.65817 2.06683 2.66304 2.06729 2.67325 2.07122 2.67279 2.07161 2.07098 1.97707 1.96480 1.97553 2.00922 1.93608 1.94963 1.90309 1.94312 1.94081 1.94393 1.86698 1.86456 1.95186 1.94676 1.90979 1.91102 1.88691 1.85399 1.92484 1.96089 1.90130 1.91587 1.89908 1.85984 2.10546 2.10362 2.07409 2.09010 2.11606 2.07652 1.96826 1.94516 1.88003 1.91656 1.89309 1.85620 1.97352 1.94292 1.87877 1.91631 1.89202 1.85541 1.92062 1.95265 1.92876 1.88208 1.89962 1.87850 1.92030 1.95421 1.92859 1.88249 1.89950 1.87710 2.11411 2.09007 2.07900 2.11024 2.08448 2.08846 2.10625 2.08743 2.08949 2.10325 2.06412 2.11571 2.06839 2.11160 2.10319 2.07229 2.10998 2.10089 2.09552 2.09312 2.09454 2.09886 2.09151 2.09281 2.07777 2.07817 2.12724 2.08592 2.09780 2.09945 2.55613 -1.58031 0.46591 -1.45773 0.68901 2.73523 -1.31107 0.85395 2.88378 2.70821 -1.40996 0.61987 2.68467 -1.43159 0.59531 -1.32840 0.83852 2.86542 2.85843 -1.27307 0.80397 0.62317 2.77486 -1.43129 3.09886 -1.04084 1.01573 -0.95586 1.18763 -3.03899 -2.14091 0.99502 1.99108 -1.15618 -0.04041 3.09552 2.69687 -0.47901 -1.45814 1.64917 0.57483 -2.60104 3.02944 0.85982 -1.16926 0.86255 -1.30707 2.94703 -1.15013 2.96343 0.93435 3.13925 -0.00048 0.00323 -3.13650 -3.13397 0.01100 0.00206 -3.13616 3.09778 -0.03818 -0.01031 3.13692 -3.10080 0.05697 0.00677 -3.11865 -1.02295 1.06894 -3.12138 3.07955 -1.11175 0.98112 1.05783 -3.13346 -1.04059 -1.01541 1.07780 -3.11337 3.08637 -1.10361 0.98841 1.06634 -3.12364 -1.03162 -0.00484 3.14064 3.13490 -0.00281 -0.00553 -3.13982 3.13267 -0.00161 0.00560 -3.13975 3.14155 -0.00379 0.00146 -3.13749 3.12640 -0.01256 -3.13990 0.00123 -0.00216 3.13896 -3.13817 0.00389 -0.00385 3.13821 0.00274 3.13822 -3.13509 0.00039 -0.00625 3.14146 3.13270 -0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.005645 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.159367e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 21 5 9 10 4 6 28 7 8 23 6 24 25 26 27 13 14 15 16 11 29 30 12 31 32 33 34 35 36 37 38 17 39 18 40 19 41 20 42 21 43 21 44 22 45 22 46 47 1.8272 1.4832 1.4873 1.4881 1.4841 1.4809 1.0292 1.5343 1.5413 1.1198 1.5422 1.1219 1.104 1.1179 1.104 1.4153 1.4187 1.4162 1.4159 1.5406 1.1201 1.1052 1.5408 1.1205 1.1062 1.1038 1.1053 1.1063 1.1038 1.105 1.1063 1.4145 1.0966 1.4114 1.0945 1.4127 1.0978 1.4126 1.096 1.4066 1.0937 1.4092 1.094 1.4146 1.096 1.4144 1.0962 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 9 4 4 6 3 3 3 7 7 8 2 2 2 6 6 24 3 3 3 5 5 26 4 4 13 4 4 15 2 2 2 11 11 29 2 2 2 12 12 31 9 9 9 33 33 34 10 10 10 36 36 37 7 7 17 7 7 18 8 8 19 8 8 20 13 13 21 14 14 21 15 15 22 16 16 22 1 1 17 19 19 20 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 9 10 10 6 28 28 7 8 23 8 23 23 6 24 25 24 25 25 5 26 27 26 27 27 13 14 14 15 16 16 11 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 20 42 42 21 43 43 21 44 44 22 45 45 22 46 46 17 18 18 20 47 47 113.2837 112.5739 113.1918 115.1222 110.9246 111.7015 109.0346 111.3266 111.2055 111.3885 106.969 106.8282 111.8233 111.5395 109.4316 109.4966 108.1085 106.2298 110.2851 112.3501 108.9468 109.771 108.8006 106.5597 120.6327 120.5278 118.8388 119.7568 121.2373 118.9774 112.77 111.4516 107.7185 109.8113 108.4663 106.352 113.0714 111.3195 107.6487 109.792 108.4118 106.3058 110.0452 111.8757 110.5139 107.8324 108.8407 107.6288 110.0296 111.9663 110.5007 107.8564 108.832 107.5493 121.1295 119.7515 119.119 120.9065 119.4347 119.6586 120.6789 119.6016 119.7188 120.5061 118.2732 121.2138 118.5066 120.987 120.5061 118.7311 120.8948 120.3728 120.0638 119.9271 120.0087 120.2556 119.8375 119.9068 119.0464 119.067 121.8866 119.5155 120.1956 120.288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 6 6 6 28 28 28 4 4 4 28 28 28 3 3 8 8 23 23 3 3 7 7 23 23 2 2 2 24 24 24 25 25 25 4 4 14 14 4 4 13 13 4 4 16 16 4 4 15 15 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 7 7 39 39 7 7 40 40 8 8 41 41 8 8 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 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 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 6 24 25 6 24 25 11 29 30 11 29 30 12 31 32 12 31 32 7 8 23 7 8 23 5 26 27 5 26 27 13 14 13 14 13 14 15 16 15 16 15 16 3 26 27 3 26 27 3 26 27 17 39 17 39 18 40 18 40 19 41 19 41 20 42 20 42 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 43 21 43 21 44 21 44 22 45 22 45 22 46 22 46 1 18 1 18 1 17 1 17 20 47 20 47 19 47 19 146.4578 -90.5473 26.7022 -83.5115 39.4834 156.7329 -75.1827 48.8635 165.1652 155.0987 -80.8551 35.4466 153.7946 -82.0585 34.0736 -76.1277 48.0191 164.1513 163.812 -72.9006 46.1009 35.749 159.0363 -81.9621 177.5865 -59.6013 58.236 -54.7403 68.0719 -174.0908 -122.76 56.9209 113.9896 -66.3295 -2.4069 177.274 154.4552 -27.5066 -83.6121 94.4261 32.8704 -149.0914 173.5706 49.2611 -66.9902 49.4236 -74.8859 168.8628 -65.8995 169.791 53.5397 179.8711 -0.0199 0.1849 -179.7062 -179.5707 0.6106 0.1159 -179.7028 177.4908 -2.186 -0.5918 179.7315 -177.6629 3.2739 0.3902 -178.673 -58.6334 61.2191 -178.8688 176.4216 -63.7259 56.1862 60.5858 -179.5618 -59.6497 -58.2017 61.7297 -178.4077 176.8199 -63.2488 56.6138 61.0802 -178.9884 -59.1258 -0.2751 179.9483 179.6167 -0.16 -0.3152 -179.8979 179.5031 -0.0797 0.3206 -179.8975 179.9969 -0.2212 0.0822 -179.7682 179.1175 -0.7329 -179.902 0.0681 -0.1242 179.8459 -179.8069 0.2231 -0.2219 179.808 0.1582 179.8087 -179.6234 0.027 -0.3583 179.9916 179.492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.6696999999998 AuxInfo=1/0/N:11,12,9,10,22,19,20,15,16,13,14,17,18,6,5,8,7,21,4,1,3,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47ClNNCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s4;s2;s2;s9;s10;s7;s7;s8;s8;s13;s14;s15;s16;s1s17s18;s19s20;s4;s5;s5;s6;s6;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.383548 0.000000 6.693813 3.733053 0.000000 6.002341 4.850308 1.455783 0.000000 8.996792 1.462541 2.447750 3.750377 0.000000 8.114616 2.450520 1.458992 2.400076 1.525839 0.000000 4.480648 6.170319 2.474194 1.521694 4.919144 3.764728 0.000000 6.717675 5.164915 2.474580 1.521533 4.302049 2.903854 2.520822 0.000000 11.326526 1.462454 4.850207 6.113195 2.402666 3.755151 7.320993 6.492458 0.000000 10.681003 1.462488 4.183541 5.068987 2.402676 2.850028 6.424784 5.490693 2.402619 0.000000 11.322306 2.460229 5.105603 6.435692 2.856940 4.256843 7.523062 6.698930 1.519312 3.759006 0.000000 12.155562 2.460178 5.630305 6.426087 3.758497 4.229861 7.839610 6.653649 2.882093 1.519236 4.278388 0.000000 4.000245 7.253190 3.689853 2.500191 6.090197 4.829978 1.379998 3.254824 8.470218 7.305396 8.793325 8.668155 0.000000 4.000137 6.491334 2.824723 2.500066 5.102359 4.270436 1.380061 3.390171 7.451376 6.978431 7.417731 8.444638 2.416028 0.000000 7.090918 6.083551 3.690015 2.500222 5.412935 3.933362 3.255828 1.380181 7.488458 6.175009 7.828214 7.183907 3.448281 4.354197 0.000000 7.334925 4.994545 2.825659 2.500088 4.177560 3.094641 3.390243 1.379946 6.185428 5.648742 6.110904 6.736495 4.353003 3.803955 2.415837 0.000000 2.703352 8.478133 4.818256 3.782048 7.232759 6.080544 2.389924 4.497032 9.620524 8.578538 9.857446 9.977979 1.395020 2.789740 4.669404 5.447841 0.000000 2.703472 7.836118 4.192670 3.781851 6.422953 5.646166 2.389907 4.595854 8.736701 8.301685 8.652562 9.784244 2.789841 1.394823 5.373165 5.019925 2.416001 0.000000 8.034880 6.769419 4.818443 3.782096 6.269025 4.883620 4.498383 2.390201 8.147775 6.938253 8.389139 7.762856 4.669560 5.449640 1.394967 2.789676 5.758826 6.407581 0.000000 8.250841 5.810401 4.193395 3.781927 5.239470 4.237315 4.596474 2.390026 6.969090 6.474360 6.814595 7.350841 5.372323 5.020719 2.789744 1.394829 6.406111 6.114188 2.416032 0.000000 1.721070 8.733578 5.019634 4.281272 7.375201 6.422418 2.759579 5.048476 9.738867 9.020228 9.794885 10.481209 2.416158 2.415928 5.503949 5.727497 1.394928 1.394828 6.541433 6.730441 0.000000 8.570587 6.648295 5.020003 4.281222 6.194828 5.009036 5.049509 2.759689 7.913990 7.073280 7.934515 7.840524 5.503497 5.729019 2.415832 2.415926 6.540602 6.731414 1.394651 1.395021 7.091632 0.000000 6.395014 4.909142 2.053517 1.101145 3.987832 2.574876 2.110150 2.131477 6.237318 4.801402 6.803589 6.107967 2.586671 3.301175 2.610143 3.321904 3.948887 4.449657 3.974484 4.474212 4.706129 4.732616 0.000000 8.801454 2.121597 2.679608 4.045153 1.098557 2.168037 5.002911 4.913200 2.658222 2.704054 3.208011 4.118331 6.133592 5.087467 6.032882 4.954311 7.176441 6.305602 7.032297 6.132016 7.250513 7.074953 4.190940 0.000000 8.922773 2.120506 2.647216 3.992389 1.095465 2.113318 5.026199 4.386484 2.683015 3.365645 2.503864 4.573147 6.314187 4.967218 5.623880 3.948628 7.372054 6.256973 6.370560 4.954439 7.347549 6.086281 4.492975 1.771297 0.000000 8.296636 2.742223 2.042394 2.586838 2.173757 1.093455 3.952676 3.240721 4.098942 2.539560 4.912587 3.906939 4.778184 4.700268 3.977271 3.790420 6.078937 6.017721 5.023987 4.877407 6.606331 5.405937 2.274181 2.520407 3.040835 0.000000 8.584997 2.635005 2.154793 2.700385 2.134967 1.093374 4.160620 2.581019 3.997835 3.138565 4.381677 4.264596 5.183435 4.730547 3.506863 2.512197 6.479340 6.122919 4.201030 3.414919 6.876929 4.162899 2.960808 3.054415 2.448667 1.765646 0.000000 6.479660 3.977693 1.020591 2.041675 2.634642 2.033340 2.633125 3.357859 4.944118 4.295870 5.285720 5.806200 3.754676 2.835029 4.475906 3.819975 4.750410 4.062637 5.699070 5.199675 4.875390 5.998281 2.354726 2.427403 2.960255 2.316025 2.978204 0.000000 11.295176 2.131661 5.072024 6.388986 2.727538 4.131784 7.482511 6.995108 1.097282 2.660882 2.151758 3.236985 8.597741 7.563369 8.015891 6.823776 9.683234 8.777551 8.810113 7.741233 9.763473 8.686381 6.441684 2.518936 3.131741 4.340626 4.616512 4.941064 0.000000 12.345483 2.112824 5.777490 6.954266 3.359746 4.557487 8.241130 7.207287 1.094837 2.685901 2.098786 2.536694 9.349624 8.450432 8.096556 6.878705 10.548790 9.760528 8.646641 7.518421 10.733192 8.381534 7.009080 3.688850 3.660341 4.795028 4.639636 5.929401 1.768780 0.000000 10.527602 2.134410 4.330582 5.273100 2.678363 3.228302 6.482738 5.964132 2.716366 1.096951 4.120604 2.156537 7.316397 6.988661 6.684673 6.253514 8.515021 8.234942 7.598038 7.221631 8.924485 7.839769 4.923232 2.514600 3.707189 2.777646 3.811160 4.180323 2.509994 3.123864 0.000000 10.210804 2.123539 3.846368 4.451703 2.695538 2.508105 5.865288 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8.545638 10.002679 9.683555 1.414456 2.831021 5.099801 5.758463 0.000000 2.797609 8.006357 4.336212 3.867573 6.561609 5.815657 2.462057 4.478847 8.940187 8.548052 9.160924 9.868117 2.826466 1.411373 5.220931 4.854559 2.461429 0.000000 8.216514 7.377339 4.926883 3.864774 6.607720 5.266890 4.564256 2.458264 8.333570 8.227558 7.888786 8.806208 5.234116 5.107338 1.412742 2.823089 6.252892 6.146903 0.000000 8.390245 6.420575 4.282676 3.875705 5.545138 4.625389 4.650080 2.455763 7.041430 7.592247 6.351755 8.370320 5.820272 4.670933 2.819163 1.412582 6.802760 5.840106 2.443985 0.000000 1.827229 8.712714 5.032615 4.351873 7.329806 6.462044 2.817558 5.122138 9.780822 9.059905 10.130711 10.318242 2.424539 2.426928 5.617586 5.796057 1.406622 1.409208 6.633605 6.787342 0.000000 8.722929 7.329451 5.136084 4.384554 6.556504 5.433921 5.117208 2.843997 8.067397 8.385617 7.398826 9.012222 6.048274 5.347612 2.449336 2.451387 7.021443 6.422846 1.414599 1.414403 7.163562 0.000000 6.593599 5.098961 2.158416 1.119768 4.162870 2.699303 2.147298 2.151447 6.445835 5.409813 6.783354 6.275458 2.586877 3.452662 2.653896 3.405818 4.000088 4.608922 4.045604 4.573250 4.799627 4.833626 0.000000 8.596178 2.163373 2.653717 4.085810 1.121883 2.189079 4.878817 5.010836 3.024545 2.616563 3.975353 4.131100 5.782110 5.198241 6.256140 5.043614 6.799964 6.299691 7.308851 6.298042 7.002703 7.331634 4.405606 0.000000 9.107467 2.123216 2.755810 4.125468 1.104000 2.157721 5.126996 4.504015 2.520847 3.386048 2.751045 4.635497 6.307771 5.259844 5.786574 4.083483 7.390443 6.504918 6.563688 5.119974 7.450420 6.284484 4.678589 1.780384 0.000000 8.503158 2.687281 2.168404 2.810775 2.189679 1.117929 4.096445 3.622015 4.136718 2.899732 4.758492 3.794969 4.771539 5.034632 4.457638 4.206541 6.096877 6.301436 5.582488 5.380638 6.731272 5.981203 2.542979 2.628922 3.082909 0.000000 8.774342 2.804011 2.115060 2.741681 2.166712 1.103958 4.200862 2.798951 3.886991 3.765196 3.907073 4.585020 5.243261 4.851205 3.769326 2.867916 6.564095 6.248171 4.584666 3.872314 6.963940 4.632434 2.964650 3.089239 2.431605 1.781008 0.000000 6.388314 4.031540 1.029159 2.086334 2.674221 2.092703 2.509373 3.373695 5.139927 4.454271 5.703847 5.799843 3.436887 2.967202 4.598192 3.805146 4.455249 4.093805 5.821571 5.215480 4.699282 6.081447 2.612665 2.395982 3.058064 2.544288 2.986443 0.000000 11.262898 2.164584 5.098099 6.505329 2.690865 4.183941 7.498303 6.983486 1.120127 2.944507 2.190413 3.893931 8.538116 7.665442 8.180089 6.587168 9.591925 8.810724 8.927094 7.488946 9.691163 8.622051 6.847598 2.867302 2.574126 4.649768 4.492763 5.140456 0.000000 12.380431 2.105767 5.836714 7.075866 3.397845 4.581202 8.282985 7.448994 1.105221 2.537712 2.161862 2.734362 9.230043 8.694633 8.445916 7.179811 10.418725 9.937297 9.127049 7.964069 10.715260 8.911590 7.188393 3.853899 3.599202 4.745002 4.690300 6.029285 1.781370 0.000000 10.924269 2.163913 5.000336 6.225585 2.940354 3.970328 7.189319 7.108377 2.684428 1.120490 4.195820 2.190568 7.843345 7.756187 8.127834 7.258891 8.924961 8.841111 9.147618 8.380658 9.357930 9.266025 6.153150 2.708378 3.740901 3.750608 4.639330 4.806098 2.738500 2.643080 0.000000 9.902500 2.106298 3.902808 4.869670 2.514161 2.818633 5.922907 5.801795 3.399654 1.106225 4.616004 2.162025 6.456796 6.733169 6.671447 6.220637 7.640042 7.870849 7.766421 7.379028 8.254080 8.085726 4.591944 2.499079 3.591537 2.216501 3.539179 3.823089 3.790410 3.612660 1.781924 0.000000 12.196480 2.774620 5.487153 6.475786 3.589318 4.266106 7.832761 6.320410 2.181155 3.979030 1.103750 4.147377 8.954160 8.182377 7.180755 5.767971 10.216275 9.536243 7.527849 6.187856 10.451035 7.075936 6.721072 4.548117 3.350620 4.722255 3.786836 6.066641 3.106489 2.500962 4.584557 4.735493 0.000000 11.037893 2.823041 4.661721 5.807029 2.917134 3.805831 6.963819 5.705190 2.205468 4.272765 1.105298 5.010710 8.211953 7.043088 6.805136 4.937750 9.347402 8.324888 7.212800 5.478903 9.372204 6.626435 6.321405 3.756433 2.180082 4.608272 3.486486 5.167295 2.577642 3.098882 4.677289 4.888625 1.785256 0.000000 12.680518 3.473507 6.257727 7.457729 4.135013 5.240454 8.639302 7.419066 2.189009 4.627196 1.106251 5.016775 9.833863 8.751827 8.459289 6.695940 10.980124 10.008594 8.833086 7.155510 11.034295 8.238863 7.864622 4.818287 3.628317 5.841690 4.992530 6.656522 2.509043 2.503142 4.832062 5.526177 1.797410 1.784960 0.000000 11.959887 2.777348 5.536606 6.265862 3.961097 4.113241 7.611181 6.719433 3.605980 2.181155 4.422747 1.103838 8.190564 8.515454 7.294461 7.025011 9.512696 9.790990 8.093672 7.847242 10.217811 8.353284 5.861861 4.500885 4.780055 3.517899 4.185124 5.829850 4.498394 3.291580 3.106826 2.503850 4.016283 5.060197 5.235759 0.000000 12.869958 2.834325 6.392860 7.400204 4.274167 4.999108 8.672167 7.897137 2.943403 2.206527 3.972496 1.105023 9.362865 9.387662 8.662446 7.978888 10.617085 10.633315 9.436531 8.808205 11.176198 9.508348 7.178587 4.661751 4.920626 4.662821 5.162828 6.559219 3.674468 2.161434 2.575732 3.099829 3.810566 4.858997 4.483242 1.785378 0.000000 12.319336 3.477296 6.309896 7.168491 4.610715 5.043269 8.320270 7.914692 4.150684 2.189007 5.369111 1.106292 8.759772 9.201095 8.590109 8.294359 9.967603 10.355015 9.542171 9.272783 10.683576 9.861862 6.738348 4.744081 5.528562 4.372666 5.440371 6.317281 4.716174 3.638448 2.511579 2.499332 5.245788 6.072109 6.034235 1.797417 1.783865 0.000000 4.966074 7.082215 3.848221 2.765867 6.042804 4.773617 2.178526 3.805871 8.444742 7.149043 8.929846 8.072702 1.096626 3.436127 3.936300 5.089595 2.170924 3.923068 5.268505 6.179135 3.416937 6.258951 2.318914 5.943446 6.569188 4.530845 5.231703 3.769125 8.683656 9.180850 7.705336 6.176300 8.966077 8.431457 9.987170 7.763286 9.063797 8.320190 0.000000 4.969769 6.351764 2.859706 2.760676 4.908134 4.248137 2.176416 3.064198 7.150584 7.167044 7.170449 8.468594 3.431411 1.094468 4.196109 2.989685 3.925475 2.172226 5.029517 4.076626 3.420636 4.983440 3.825441 4.891633 4.644061 5.008626 4.502393 2.975268 7.088841 8.197383 7.548114 6.680677 7.536191 6.270400 7.995119 8.359692 9.108211 9.128182 4.340689 0.000000 7.145946 6.905744 4.119122 2.750654 6.092440 4.572681 3.349416 2.178712 8.136530 7.410279 8.098564 8.027238 3.585680 4.391334 1.097826 3.435560 4.737681 5.378255 2.176879 3.916985 5.499278 3.442110 2.440643 6.577923 6.375131 4.544603 4.267802 4.807858 8.687024 8.873422 8.292864 6.705548 7.813003 7.548030 9.154633 7.366358 8.852511 8.565348 3.313821 4.724416 0.000000 7.489858 4.905709 2.512318 2.757727 3.746694 3.081519 3.537942 2.162428 5.547265 6.067008 5.161081 7.131007 4.920543 3.413369 3.424611 1.095991 5.920008 4.727068 3.918812 2.191169 5.814617 3.451778 3.725059 4.320706 3.254551 4.065521 2.721636 3.329775 5.778451 6.576759 6.680047 5.854384 5.321843 4.225045 6.009544 6.856717 7.598217 8.001169 5.413100 2.625312 4.329024 0.000000 2.923324 9.139725 5.670583 4.750659 7.937653 6.875725 3.458106 5.677490 10.406719 9.201633 10.917718 10.273834 2.188569 3.924705 5.821871 6.740868 1.093714 3.449406 6.963465 7.750596 2.176399 7.852094 4.683415 7.616672 8.329648 6.791157 7.417309 5.333567 10.450789 11.210936 9.569539 8.233979 11.101103 10.311937 11.913752 10.093248 11.254267 10.462512 2.511278 5.019158 5.294532 6.958178 0.000000 2.923981 8.581624 5.048972 4.748590 7.106706 6.519478 3.456599 5.213938 9.381629 9.210588 9.528640 10.584163 3.920383 2.185011 6.008234 5.339511 3.448306 1.093958 6.793784 6.211328 2.177514 6.887115 5.586844 6.820036 6.907850 7.117072 6.921983 4.799264 9.161320 10.415594 9.436512 8.614125 9.979726 8.631228 10.296695 10.557019 11.286175 11.111937 5.016968 2.514687 6.282559 5.099863 4.346314 0.000000 8.728582 8.264194 5.893136 4.735504 7.573184 6.184857 5.348634 3.448696 9.255152 9.037176 8.809997 9.504224 5.806512 5.966848 2.177648 3.919117 6.758070 6.898901 1.096040 3.438830 7.233752 2.180197 4.740813 8.278518 7.589669 6.374843 5.500120 6.759258 9.901541 9.993631 9.996677 8.540328 8.367702 8.187468 9.755990 8.717862 10.154940 10.193045 5.720974 5.995086 2.503799 5.014781 7.343972 7.570141 0.000000 9.020130 6.694591 4.918229 4.752570 5.864472 5.193372 5.480302 3.446386 7.093790 7.987270 6.219335 8.775430 6.727734 5.295021 3.915386 2.176710 7.646525 6.409752 3.438358 1.096246 7.485365 2.179094 5.529289 6.639535 5.254408 6.058626 4.420053 5.814355 7.486931 8.032152 8.719442 7.906091 6.108899 5.281299 6.889604 8.306913 9.095323 9.740574 7.161669 4.530939 5.013207 2.526055 8.635113 6.623352 4.346346 0.000000 9.560959 8.187159 6.201302 5.480394 7.492545 6.435542 6.173212 3.939910 8.825114 9.290805 8.018204 9.840667 7.072931 6.328692 3.443279 3.445286 7.986614 7.330837 2.182098 2.182910 8.081055 1.095913 5.907693 8.312994 7.156223 6.987134 5.570005 7.153107 9.407757 9.640974 10.187539 9.050676 7.634183 7.252628 8.782757 9.142113 10.272558 10.719394 7.280655 5.925049 4.347727 4.361369 8.792879 7.717306 2.513958 2.513704 0.000000 0.3131564 0.1112945 0.0924986 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= 263 263 263 263 263 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 17391 NPrTT= 86441 LenC2= 14555 LenP2D= 44703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.12D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 260 260 260 261 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1306.82837929161 -1306.96319147201 -0.134812180399 -1307.23958936568 -0.276397893672 -1307.24036272642 -0.000773360743 -1307.26687705733 -0.026514330913 -1307.26776951851 -0.000892461176 -1307.26780757348 -0.000038054969 -1307.26782167650 -0.000014103021 -1307.26784312984 -0.000021453338 -1307.26784888714 -0.000005757305 -1307.26784733747 0.000001549675 -1307.26784934208 -0.000002004606 -1307.26784936692 -0.000000024847 -1307.26784936730 -0.000000000378 -1307.26784936746 -0.000000000156 -1307.26784936752 -0.000000000067 -1307.26784937 16 1.303176802297e+03 -6.748262459784e+03 2.294433138085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.26226783e-01 1.00464352e-01 5.69649570e-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 17 7 7 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 -0.043443905 0.017514780 -0.006455722 -0.001773652 -0.002128526 0.000008737 -0.003011766 -0.004834759 -0.024640850 -0.004997817 0.003376238 0.010993315 -0.009000219 -0.014377700 -0.001184868 0.005785478 0.013395769 0.003700132 0.042239854 -0.013589666 0.001246548 -0.001546770 0.038598176 0.008474129 0.007314074 -0.010198235 -0.015002383 0.012090785 -0.019217166 0.007210621 0.003854196 0.007800289 -0.010578423 0.010869386 0.002983520 0.009558082 -0.015840886 0.001362910 0.009034699 -0.010418565 0.011223571 -0.017344990 -0.003826991 -0.015374143 0.010202535 0.003753056 -0.010217050 -0.024513822 -0.009771465 -0.004744140 0.012227353 -0.002846418 0.007737409 -0.011770480 -0.004748680 -0.009754027 0.008009866 0.002945654 -0.003463553 -0.010117682 0.027974857 -0.011076063 0.003618995 0.001147881 -0.013755606 -0.004235393 -0.002891675 -0.007575855 0.015172032 -0.003620546 0.015721122 0.003894331 0.001772281 0.000397659 -0.004294120 0.008112759 -0.004392187 0.014479354 -0.004309487 -0.003824119 -0.003716399 -0.002753655 0.008943774 -0.002181179 -0.000000747 0.014375022 0.006032571 0.003355949 -0.003229720 0.006653381 -0.003151593 0.014272434 0.005651421 -0.009701670 -0.000954975 -0.002306633 -0.001833246 -0.005721908 0.000274889 -0.005291111 0.001959799 -0.003197632 0.005595774 0.002878888 -0.003372942 -0.000512498 -0.003821539 -0.004554917 0.006272998 0.002379827 -0.001743315 0.000505801 -0.001049211 0.006945061 0.002632997 -0.003371072 0.004738178 0.007626910 -0.001513805 0.000188466 -0.001745791 0.003858888 0.006138416 0.001422648 0.009266229 0.001927631 -0.005757336 0.000428401 0.002442411 -0.003631230 0.003410676 -0.003803941 -0.002015149 -0.005301522 0.003981952 0.002598961 -0.001767247 -0.006039875 0.000570566 -0.006631587 -0.001749537 0.043443905 0.010214028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1307.30269055147 -1307.30275245308 -0.000061901610 -1307.30275232575 0.000000127330 -1307.30275273302 -0.000000407273 -1307.30275277765 -0.000000044629 -1307.30275278323 -0.000000005571 -1307.30275278341 -0.000000000185 -1307.30275278341 0.000000000005 -1307.30275278345 -0.000000000040 -1307.30275278 9 1.301467457296e+03 -6.657990670295e+03 2.250351793350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 -100.700594 -13.986720 -13.983023 -9.967673 -9.943417 -9.924031 -9.921945 -9.920852 -9.919529 -9.917230 -9.916544 -9.915653 -9.915412 -9.913669 -9.911038 -9.904447 -9.903374 -9.903041 -9.902592 -9.897601 -9.880794 -9.879292 -9.179617 -7.005316 -6.991689 -6.991352 -0.839468 -0.827385 -0.807417 -0.771856 -0.761057 -0.706308 -0.690498 -0.683610 -0.672655 -0.669935 -0.667312 -0.629127 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2.261330 2.470218 2.824927 2.735655 2.317581 2.500785 2.414552 2.606801 2.593269 2.477630 2.493279 2.469505 2.579445 2.776716 2.902961 2.915203 2.906880 2.975753 2.805420 2.867108 2.930751 2.907160 2.923480 2.968269 2.952584 2.936257 2.960721 2.773458 2.914664 2.902074 2.921958 2.599497 2.772456 2.690850 2.943548 3.085884 2.866776 2.719795 2.788127 2.569893 2.685554 2.644163 2.623948 2.711798 2.648097 2.680403 2.747686 2.752126 2.874050 2.756884 2.920859 2.830209 2.796183 2.724501 2.830574 2.912618 3.098909 3.061790 3.812655 3.600279 16.519508 16.515644 16.580724 34.858211 57.409606 57.404876 57.403402 57.408731 57.408717 57.410915 57.407070 57.407177 57.407780 57.399391 57.378843 57.383108 57.385154 57.396495 57.395078 57.397951 57.391270 57.383393 57.385918 80.072191 80.072158 561.915915 1.301467457296D+03 PT11534.900S Mon May 1 01:49:16 2017 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 Cl N N 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 -0.011038 -0.038172 -0.357711 -0.337015 -0.384876 -0.454934 0.473430 0.489371 -0.322617 -0.318089 -0.746319 -0.747090 -0.408594 -0.411840 -0.429333 -0.388352 -0.217278 -0.201591 -0.244277 -0.242661 -0.186018 -0.250589 0.200047 0.160096 0.250194 0.208158 0.268696 0.252161 0.177063 0.229832 0.178562 0.224155 0.234996 0.226056 0.219003 0.236607 0.221754 0.215234 0.239221 0.285312 0.232988 0.282545 0.250463 0.250966 0.228714 0.230678 0.232091 0.00000 -9.92403 -9.92195 -9.92085 -9.91953 -9.91723 -9.91654 -9.91565 -9.91541 -9.91367 -9.91104 -9.90445 -9.90337 -9.90304 -9.90259 -9.89760 -9.88079 -9.87929 -9.17962 -7.00532 -6.99169 -6.99135 -0.83947 -0.82739 -0.80742 -0.77186 -0.76106 -0.70631 -0.69050 -0.68361 -0.67266 -0.66994 -0.66731 -0.62913 -0.59402 -0.56642 -0.55690 -0.55286 -0.54260 -0.53762 -0.51550 -0.50272 -0.46987 -0.45440 -0.44181 -0.43408 -0.42604 -0.41834 -0.40975 -0.40541 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74383 1.22403 0.97455 1.01046 1.08704 0.92809 1.78589 1.79847 1.80322 0.22874 0.22812 0.22731 0.70737 0.86361 0.92891 0.64876 0.90324 0.97144 1.15939 0.83092 0.82774 0.76093 0.89196 1.21528 0.90200 0.05051 0.41674 0.04764 1.15936 0.83096 0.82778 0.81245 0.90038 0.92681 1.21423 0.09712 0.13449 0.47042 1.17433 0.81393 0.72177 0.71711 0.83832 0.85195 0.91578 0.02993 0.07487 0.20851 1.17434 0.81416 0.73129 0.64325 0.80126 0.89936 0.92648 0.04681 0.15902 0.18876 1.17434 0.81418 0.73368 0.62766 0.78584 0.92418 0.91853 0.02584 0.15898 0.21418 1.17440 0.81389 0.75339 0.41282 0.87943 0.78953 0.91163 -0.09089 0.14742 -0.27155 1.17442 0.81392 0.75681 0.39763 0.78613 0.89237 0.89751 0.16456 -0.14659 -0.20956 1.17436 0.81426 0.73436 0.61289 0.86979 0.89789 0.85300 0.14252 0.15180 0.07188 1.17436 0.81425 0.73435 0.61601 0.91591 0.88908 0.81422 0.13408 0.16509 0.06981 1.17426 0.81434 0.72744 0.67693 0.91584 0.89539 0.89222 0.22151 0.17985 0.17332 1.17426 0.81434 0.72732 0.67561 0.89099 0.91279 0.90002 0.17170 0.20977 0.19645 1.17439 0.81403 0.75205 0.56339 0.88696 0.79592 0.92826 0.11878 0.23110 0.19526 1.17438 0.81399 0.75351 0.55200 0.88998 0.78737 0.93429 0.10264 0.17674 0.16539 1.17438 0.81404 0.75053 0.55874 0.78570 0.90989 0.91957 0.23231 0.05708 0.22289 1.17438 0.81403 0.75134 0.55350 0.78372 0.93484 0.89816 0.23596 0.13239 0.09126 1.17438 0.81408 0.75252 0.52108 0.89873 0.80065 0.91823 0.09279 0.17131 0.06088 1.17438 0.81407 0.75246 0.52638 0.88781 0.80712 0.92204 0.03548 0.20528 0.08984 1.17442 0.81414 0.75566 0.52270 0.77763 0.92338 0.90209 0.22822 0.11701 0.00768 1.17442 0.81413 0.75424 0.53105 0.77653 0.90733 0.92002 0.22638 -0.03016 0.16848 1.17452 0.81398 0.75113 0.65196 0.76239 0.81419 0.95141 0.00740 0.18869 -0.00399 1.17442 0.81417 0.75512 0.53623 0.77701 0.92366 0.90142 0.21090 0.10981 0.04083 0.51395 0.28389 0.51253 0.31140 0.51630 0.26055 0.51437 0.29262 0.51460 0.23940 0.50432 0.23770 0.51299 0.30086 0.51807 0.27816 0.51250 0.29967 0.51818 0.27691 0.50899 0.26223 0.51239 0.27755 0.50955 0.28537 0.50893 0.26283 0.51234 0.27942 0.50954 0.28512 0.51530 0.24822 0.51327 0.22733 0.51623 0.25828 0.51159 0.22074 0.51186 0.23444 0.51162 0.23561 0.51625 0.26085 0.51648 0.26020 0.51604 0.25687 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 Cl N N 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 -0.063084 -0.103121 -0.374001 -0.346471 -0.384741 -0.377411 0.479919 0.472796 -0.322739 -0.327175 -0.671107 -0.673240 -0.460132 -0.350287 -0.425136 -0.369584 -0.204657 -0.214856 -0.222929 -0.242404 -0.111692 -0.243573 0.202164 0.176069 0.223141 0.193015 0.246006 0.257979 0.186159 0.203768 0.187831 0.204910 0.228781 0.210059 0.205080 0.228240 0.208243 0.205349 0.236479 0.259406 0.225493 0.267672 0.253694 0.252770 0.222903 0.223319 0.227094 0.00000 1.01326317e+00 6.61840827e-02 3.13769912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5755 0.1682 0.7975 2.7014 -153.3524 -138.0346 -128.7367 10.9242 -2.9423 -0.0413 -13.3111 2.0066 11.3045 10.9242 -2.9423 -0.0413 187.1564 -112.4191 -14.1909 31.6475 -27.9541 -2.6498 3.6624 -26.1416 -14.8831 13.2028 -11462.1881 -3091.1582 -1395.6619 382.7922 32.9543 228.2015 -377.7563 35.6285 -382.6286 -2488.7842 -1987.9383 -745.1042 -171.9013 41.2735 15.7990 0 -1307.3027528 5.136E-9 1.481E-5 -9.8965013,1.4918934,8.4046079,8.1218489,-2.1875056,-0.0306791 C01 [X(C19H25Cl1N2)] 1.0132632 0.0661841 0.3137699 @ 0.000048494 -0.000025021 0.000005911 -0.000006160 0.000022270 0.000025069 -0.000019170 -0.000010223 0.000002264 0.000015628 0.000022743 0.000016309 0.000003250 -0.000046163 0.000006527 0.000035649 0.000010688 -0.000006567 0.000015681 -0.000023337 -0.000018437 0.000001360 0.000021415 -0.000031623 0.000008433 -0.000021028 -0.000011278 0.000002001 0.000004488 -0.000031011 -0.000011983 0.000005276 -0.000006165 0.000010828 -0.000001221 0.000013994 -0.000023254 0.000010034 0.000012433 -0.000025189 0.000016681 -0.000002461 -0.000014373 -0.000036294 -0.000003289 0.000004224 -0.000009512 0.000002896 0.000031063 -0.000015291 0.000002982 0.000021885 -0.000013994 0.000009629 -0.000001269 0.000018439 0.000023496 -0.000009358 -0.000021892 0.000006059 -0.000077097 0.000041327 -0.000017137 0.000007180 0.000007131 -0.000021744 0.000004736 0.000003150 -0.000005347 -0.000007950 0.000008763 -0.000002147 0.000006802 0.000012987 -0.000000104 -0.000004504 0.000004908 0.000000665 -0.000009080 -0.000005250 0.000000906 0.000001071 0.000012132 -0.000002665 -0.000000419 0.000004028 0.000001603 -0.000000647 -0.000004053 -0.000000104 -0.000005737 0.000008015 0.000002433 0.000008739 -0.000008819 0.000005869 0.000004090 -0.000001929 0.000002726 -0.000004438 0.000003138 0.000005481 0.000000122 0.000001852 0.000004099 -0.000005609 -0.000002197 -0.000000928 -0.000003260 -0.000000808 0.000001380 0.000000314 0.000001159 -0.000001777 0.000000996 0.000000489 0.000002719 0.000004105 -0.000007491 -0.000002567 0.000000738 0.000001597 0.000003112 -0.000006841 0.000007037 0.000007896 -0.000002413 0.000001738 -0.000000093 0.000001572 0.000002346 -0.000003307 -0.000001661 -0.000001545 -0.000000587 0.000002934 0.000003618 0.000000204 -0.000001480 -0.000001377 0.000002675 291.6696999999998 AuxInfo=1/0/N:11,12,9,10,22,19,20,15,16,13,14,17,18,6,5,8,7,21,4,1,3,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47ClNNCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s4;s2;s2;s9;s10;s7;s7;s8;s8;s13;s14;s15;s16;s1s17s18;s19s20;s4;s5;s5;s6;s6;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000032146 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H25ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.6696999999998 0 1 AuxInfo=1/0/N:11,12,9,10,22,19,20,15,16,13,14,17,18,6,5,8,7,21,4,1,3,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47ClNNCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s4;s2;s2;s9;s10;s7;s7;s8;s8;s13;s14;s15;s16;s1s17s18;s19s20;s4;s5;s5;s6;s6;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5896.inp" -scrdir="/scratch/" chk=000032146-Freq.chk nprocshared=4 mem=3GB #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 000032146 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 35 14 14 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 34.9688527 14.0030740 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 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 3 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000044 0.093354 0.025211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.058267e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1798.8686374358 278 640 278 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 0 291.6696999999998 AuxInfo=1/0/N:11,12,9,10,22,19,20,15,16,13,14,17,18,6,5,8,7,21,4,1,3,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47ClNNCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s4;s2;s2;s9;s10;s7;s7;s8;s8;s13;s14;s15;s16;s1s17s18;s19s20;s4;s5;s5;s6;s6;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.418654 0.000000 6.805992 3.797750 0.000000 6.179102 5.004029 1.484127 0.000000 9.019748 1.483160 2.480980 3.844753 0.000000 8.242950 2.505781 1.480913 2.502387 1.542245 0.000000 4.644787 6.219210 2.458069 1.534323 4.920516 3.803416 0.000000 6.895505 5.511466 2.498400 1.541282 4.478609 3.142308 2.540580 0.000000 11.441898 1.487336 4.919008 6.209075 2.481108 3.764282 7.375330 6.561784 0.000000 10.716793 1.488140 4.450964 5.558724 2.471610 3.224658 6.682426 6.323558 2.483953 0.000000 11.818884 2.521773 5.255230 6.421048 3.164231 4.170246 7.653510 6.415042 1.540609 3.813274 0.000000 12.008370 2.526967 5.670036 6.592281 3.801448 4.306922 7.834718 7.202515 3.181046 1.540763 4.304644 0.000000 4.108743 7.136234 3.578430 2.563215 5.934565 4.769128 1.415283 3.591972 8.401488 7.357343 8.817983 8.429014 0.000000 4.109553 6.739572 3.015357 2.564830 5.314435 4.483207 1.418727 3.175005 7.697458 7.367288 7.865145 8.645176 2.439840 0.000000 7.304588 6.539516 3.773615 2.558872 5.676136 4.235093 3.320026 1.416191 7.644037 7.250017 7.443391 7.931162 3.954113 4.108340 0.000000 7.496670 5.443531 2.886840 2.577548 4.400015 3.410258 3.436775 1.415903 6.216784 6.525339 5.796742 7.449297 4.701057 3.550983 2.439931 0.000000 2.795198 8.351576 4.753672 3.870513 7.083229 6.045903 2.464453 4.787960 9.563823 8.545638 10.002680 9.683555 1.414457 2.831023 5.099801 5.758464 0.000000 2.797609 8.006357 4.336212 3.867572 6.561609 5.815658 2.462058 4.478847 8.940187 8.548052 9.160924 9.868117 2.826466 1.411373 5.220931 4.854560 2.461429 0.000000 8.216514 7.377339 4.926883 3.864774 6.607719 5.266890 4.564256 2.458264 8.333569 8.227558 7.888786 8.806208 5.234116 5.107338 1.412742 2.823089 6.252892 6.146903 0.000000 8.390246 6.420575 4.282676 3.875706 5.545138 4.625390 4.650080 2.455763 7.041429 7.592246 6.351755 8.370320 5.820272 4.670933 2.819164 1.412582 6.802760 5.840106 2.443984 0.000000 1.827230 8.712714 5.032615 4.351873 7.329805 6.462044 2.817558 5.122138 9.780822 9.059905 10.130711 10.318242 2.424539 2.426929 5.617585 5.796057 1.406622 1.409208 6.633605 6.787341 0.000000 8.722929 7.329451 5.136084 4.384554 6.556504 5.433921 5.117208 2.843997 8.067397 8.385617 7.398826 9.012221 6.048274 5.347612 2.449336 2.451387 7.021443 6.422845 1.414599 1.414403 7.163562 0.000000 6.593599 5.098962 2.158417 1.119769 4.162870 2.699303 2.147298 2.151447 6.445835 5.409813 6.783354 6.275458 2.586876 3.452662 2.653896 3.405819 4.000088 4.608922 4.045604 4.573250 4.799627 4.833627 0.000000 8.596179 2.163373 2.653717 4.085810 1.121882 2.189079 4.878817 5.010836 3.024544 2.616563 3.975353 4.131100 5.782110 5.198241 6.256140 5.043614 6.799965 6.299692 7.308850 6.298042 7.002704 7.331633 4.405607 0.000000 9.107467 2.123216 2.755810 4.125468 1.104000 2.157721 5.126996 4.504015 2.520846 3.386048 2.751045 4.635497 6.307771 5.259843 5.786575 4.083483 7.390443 6.504918 6.563688 5.119974 7.450420 6.284484 4.678589 1.780384 0.000000 8.503158 2.687281 2.168403 2.810775 2.189678 1.117929 4.096445 3.622014 4.136718 2.899732 4.758492 3.794969 4.771539 5.034631 4.457639 4.206541 6.096877 6.301436 5.582488 5.380638 6.731271 5.981203 2.542979 2.628921 3.082909 0.000000 8.774342 2.804010 2.115059 2.741681 2.166711 1.103958 4.200862 2.798951 3.886990 3.765195 3.907072 4.585020 5.243261 4.851204 3.769327 2.867916 6.564095 6.248171 4.584667 3.872315 6.963939 4.632434 2.964651 3.089238 2.431605 1.781008 0.000000 6.388314 4.031540 1.029159 2.086334 2.674220 2.092703 2.509374 3.373695 5.139927 4.454271 5.703847 5.799842 3.436887 2.967202 4.598192 3.805147 4.455250 4.093805 5.821571 5.215480 4.699281 6.081447 2.612666 2.395982 3.058064 2.544287 2.986442 0.000000 11.262898 2.164584 5.098099 6.505329 2.690865 4.183940 7.498302 6.983486 1.120127 2.944507 2.190413 3.893932 8.538115 7.665441 8.180089 6.587168 9.591925 8.810724 8.927094 7.488945 9.691163 8.622050 6.847598 2.867301 2.574126 4.649767 4.492762 5.140455 0.000000 12.380430 2.105766 5.836714 7.075866 3.397845 4.581202 8.282985 7.448993 1.105222 2.537711 2.161862 2.734362 9.230042 8.694632 8.445916 7.179811 10.418725 9.937297 9.127049 7.964069 10.715259 8.911590 7.188393 3.853898 3.599202 4.745002 4.690300 6.029285 1.781370 0.000000 10.924270 2.163914 5.000336 6.225586 2.940355 3.970328 7.189320 7.108377 2.684429 1.120490 4.195820 2.190569 7.843345 7.756187 8.127835 7.258892 8.924961 8.841112 9.147619 8.380658 9.357930 9.266025 6.153151 2.708378 3.740901 3.750608 4.639330 4.806098 2.738500 2.643079 0.000000 9.902500 2.106299 3.902808 4.869670 2.514161 2.818633 5.922907 5.801796 3.399655 1.106225 4.616005 2.162026 6.456795 6.733169 6.671447 6.220637 7.640042 7.870849 7.766421 7.379028 8.254080 8.085726 4.591944 2.499078 3.591538 2.216502 3.539179 3.823089 3.790410 3.612660 1.781924 0.000000 12.196480 2.774620 5.487153 6.475786 3.589318 4.266106 7.832761 6.320410 2.181155 3.979030 1.103751 4.147378 8.954160 8.182377 7.180755 5.767971 10.216276 9.536243 7.527849 6.187856 10.451034 7.075936 6.721072 4.548117 3.350621 4.722255 3.786836 6.066641 3.106489 2.500963 4.584558 4.735494 0.000000 11.037893 2.823041 4.661721 5.807029 2.917135 3.805830 6.963818 5.705190 2.205468 4.272765 1.105298 5.010710 8.211952 7.043087 6.805136 4.937750 9.347402 8.324888 7.212799 5.478902 9.372203 6.626435 6.321405 3.756433 2.180082 4.608272 3.486485 5.167295 2.577642 3.098882 4.677289 4.888625 1.785256 0.000000 12.680518 3.473507 6.257727 7.457728 4.135014 5.240454 8.639301 7.419066 2.189009 4.627196 1.106250 5.016775 9.833863 8.751826 8.459289 6.695940 10.980124 10.008593 8.833086 7.155509 11.034295 8.238863 7.864623 4.818286 3.628316 5.841690 4.992529 6.656522 2.509043 2.503142 4.832062 5.526178 1.797410 1.784959 0.000000 11.959887 2.777348 5.536606 6.265862 3.961098 4.113241 7.611182 6.719433 3.605981 2.181156 4.422747 1.103837 8.190564 8.515454 7.294462 7.025011 9.512696 9.790991 8.093672 7.847243 10.217811 8.353284 5.861861 4.500885 4.780056 3.517900 4.185124 5.829850 4.498394 3.291580 3.106826 2.503850 4.016284 5.060197 5.235759 0.000000 12.869958 2.834325 6.392860 7.400204 4.274167 4.999108 8.672167 7.897137 2.943403 2.206527 3.972496 1.105023 9.362864 9.387662 8.662446 7.978888 10.617085 10.633315 9.436531 8.808205 11.176197 9.508349 7.178587 4.661751 4.920626 4.662821 5.162828 6.559219 3.674468 2.161434 2.575732 3.099829 3.810566 4.858997 4.483242 1.785378 0.000000 12.319337 3.477297 6.309896 7.168491 4.610715 5.043269 8.320270 7.914693 4.150684 2.189007 5.369111 1.106292 8.759772 9.201096 8.590110 8.294360 9.967604 10.355016 9.542172 9.272784 10.683576 9.861863 6.738349 4.744081 5.528562 4.372667 5.440372 6.317281 4.716174 3.638447 2.511579 2.499333 5.245789 6.072109 6.034235 1.797418 1.783865 0.000000 4.966074 7.082215 3.848222 2.765868 6.042804 4.773617 2.178527 3.805871 8.444742 7.149043 8.929846 8.072702 1.096626 3.436127 3.936300 5.089596 2.170924 3.923068 5.268506 6.179135 3.416937 6.258951 2.318914 5.943446 6.569189 4.530845 5.231704 3.769126 8.683656 9.180850 7.705337 6.176300 8.966078 8.431457 9.987170 7.763287 9.063797 8.320191 0.000000 4.969769 6.351764 2.859707 2.760676 4.908133 4.248137 2.176416 3.064198 7.150583 7.167044 7.170449 8.468593 3.431411 1.094468 4.196109 2.989686 3.925476 2.172226 5.029517 4.076626 3.420635 4.983439 3.825442 4.891634 4.644061 5.008626 4.502393 2.975268 7.088840 8.197382 7.548115 6.680677 7.536190 6.270400 7.995119 8.359692 9.108211 9.128183 4.340690 0.000000 7.145947 6.905744 4.119122 2.750654 6.092439 4.572681 3.349415 2.178712 8.136529 7.410278 8.098563 8.027237 3.585681 4.391335 1.097826 3.435560 4.737682 5.378255 2.176880 3.916986 5.499277 3.442110 2.440642 6.577923 6.375131 4.544603 4.267802 4.807857 8.687023 8.873421 8.292864 6.705548 7.813002 7.548030 9.154632 7.366357 8.852511 8.565349 3.313821 4.724416 0.000000 7.489859 4.905709 2.512318 2.757727 3.746693 3.081519 3.537942 2.162429 5.547264 6.067007 5.161080 7.131006 4.920543 3.413369 3.424612 1.095991 5.920009 4.727068 3.918812 2.191168 5.814617 3.451778 3.725060 4.320706 3.254550 4.065521 2.721636 3.329775 5.778450 6.576758 6.680047 5.854385 5.321843 4.225045 6.009543 6.856717 7.598216 8.001169 5.413100 2.625313 4.329025 0.000000 2.923325 9.139725 5.670584 4.750659 7.937652 6.875725 3.458106 5.677490 10.406719 9.201632 10.917718 10.273833 2.188569 3.924706 5.821870 6.740868 1.093714 3.449406 6.963466 7.750596 2.176400 7.852094 4.683414 7.616673 8.329648 6.791157 7.417309 5.333567 10.450789 11.210935 9.569540 8.233979 11.101103 10.311937 11.913752 10.093248 11.254267 10.462512 2.511277 5.019159 5.294532 6.958178 0.000000 2.923982 8.581624 5.048972 4.748590 7.106706 6.519478 3.456599 5.213938 9.381628 9.210588 9.528640 10.584162 3.920383 2.185011 6.008234 5.339511 3.448307 1.093958 6.793783 6.211328 2.177514 6.887115 5.586844 6.820036 6.907850 7.117072 6.921983 4.799264 9.161319 10.415593 9.436512 8.614125 9.979725 8.631227 10.296694 10.557019 11.286174 11.111937 5.016969 2.514687 6.282559 5.099863 4.346315 0.000000 8.728583 8.264194 5.893137 4.735505 7.573184 6.184857 5.348634 3.448697 9.255152 9.037176 8.809997 9.504224 5.806513 5.966848 2.177648 3.919117 6.758070 6.898901 1.096041 3.438830 7.233752 2.180198 4.740814 8.278518 7.589670 6.374844 5.500121 6.759258 9.901541 9.993631 9.996678 8.540328 8.367702 8.187468 9.755990 8.717863 10.154941 10.193046 5.720975 5.995087 2.503800 5.014782 7.343972 7.570141 0.000000 9.020130 6.694591 4.918229 4.752570 5.864472 5.193372 5.480302 3.446386 7.093789 7.987270 6.219336 8.775430 6.727734 5.295021 3.915386 2.176710 7.646525 6.409751 3.438357 1.096245 7.485364 2.179093 5.529289 6.639535 5.254408 6.058626 4.420053 5.814355 7.486931 8.032153 8.719442 7.906092 6.108899 5.281299 6.889604 8.306913 9.095323 9.740575 7.161670 4.530938 5.013207 2.526055 8.635113 6.623351 4.346345 0.000000 9.560959 8.187159 6.201302 5.480394 7.492545 6.435542 6.173212 3.939910 8.825114 9.290805 8.018204 9.840667 7.072931 6.328692 3.443279 3.445286 7.986614 7.330837 2.182097 2.182910 8.081055 1.095913 5.907694 8.312994 7.156223 6.987134 5.570005 7.153107 9.407757 9.640974 10.187540 9.050677 7.634183 7.252628 8.782757 9.142113 10.272557 10.719395 7.280655 5.925050 4.347727 4.361370 8.792880 7.717306 2.513957 2.513704 0.000000 C19H25ClN2 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 0 291.6696999999998 AuxInfo=1/0/N:11,12,9,10,22,19,20,15,16,13,14,17,18,6,5,8,7,21,4,1,3,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3/rA:47ClNNCCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s4;s2;s2;s9;s10;s7;s7;s8;s8;s13;s14;s15;s16;s1s17s18;s19s20;s4;s5;s5;s6;s6;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3131564 0.1112945 0.0924986 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= 17391 NPrTT= 86441 LenC2= 14555 LenP2D= 44703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.12D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 261 262 262 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1306.90735515719 -1307.02550777466 -0.118152617466 -1307.28029545071 -0.254787676054 -1307.27616722753 0.004128223186 -1307.29973011547 -0.023562887939 -1307.30238095517 -0.002650839709 -1307.30245358291 -0.000072627732 -1307.30247115584 -0.000017572932 -1307.30270443834 -0.000233282498 -1307.30270828824 -0.000003849907 -1307.30270696682 0.000001321420 -1307.30270879650 -0.000001829681 -1307.30270882229 -0.000000025785 -1307.30270882302 -0.000000000734 -1307.30270882310 -0.000000000079 -1307.30270882315 -0.000000000048 -1307.30270882 16 1.301467630838e+03 -6.657990894740e+03 2.250351917643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.47D+02 7.19D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 7.62D+01 1.84D+00. 141 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 4.70D-01 1.21D-01. 141 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 4.77D-04 3.45D-03. 75 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 8.78D-08 2.04D-05. 5 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.13D-11 2.58D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 3.03D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 647 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.447 -27.629 220.376 6.183 -7.266 204.346 387.360 -54.473 362.822 22.985 -16.345 415.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6896.400S Mon May 1 02:18:25 2017 -100.70060 -13.98672 -13.98298 -9.96767 -9.94342 -9.92403 -9.92193 -9.92084 -9.91952 -9.91723 -9.91654 -9.91565 -9.91541 -9.91367 -9.91105 -9.90445 -9.90338 -9.90304 -9.90260 -9.89761 -9.88080 -9.87929 -9.17962 -7.00532 -6.99169 -6.99136 -0.83946 -0.82738 -0.80741 -0.77186 -0.76106 -0.70631 -0.69049 -0.68361 -0.67265 -0.66994 -0.66731 -0.62913 -0.59402 -0.56642 -0.55690 -0.55286 -0.54260 -0.53762 -0.51550 -0.50272 -0.46987 -0.45440 -0.44181 -0.43407 -0.42603 -0.41834 -0.40975 -0.40541 -0.40052 -0.39379 -0.38851 -0.38437 -0.38314 -0.37307 -0.36914 -0.36149 -0.35580 -0.34878 -0.33872 -0.33255 -0.33047 -0.32559 -0.31829 -0.31397 -0.30907 -0.30495 -0.30286 -0.29819 -0.29529 -0.28750 -0.28520 -0.28100 -0.26679 -0.23981 -0.22487 -0.22260 -0.21175 -0.17875 -0.15704 -0.05213 -0.05176 -0.03476 -0.02917 -0.01318 0.06647 0.07938 0.08184 0.08527 0.09126 0.09516 0.09858 0.10047 0.10587 0.11045 0.11593 0.12244 0.12852 0.13518 0.13686 0.13892 0.14191 0.14659 0.14828 0.15534 0.15935 0.16116 0.16876 0.17048 0.17391 0.18051 0.18124 0.18525 0.18742 0.18968 0.19452 0.19813 0.20524 0.20822 0.21683 0.21765 0.22132 0.22603 0.23884 0.24917 0.25088 0.26001 0.26682 0.27156 0.27501 0.27976 0.28429 0.28745 0.29217 0.29662 0.30662 0.31119 0.31290 0.32068 0.32654 0.33199 0.33600 0.33956 0.34567 0.34737 0.35116 0.35867 0.36216 0.36659 0.37119 0.37520 0.37920 0.38559 0.38747 0.39525 0.39994 0.40358 0.40675 0.41202 0.41653 0.42338 0.43097 0.43601 0.44130 0.44659 0.45837 0.46358 0.46896 0.47453 0.47923 0.48880 0.49796 0.50263 0.51075 0.51788 0.52386 0.53771 0.56441 0.57393 0.60079 0.61079 0.61304 0.62537 0.62797 0.63296 0.64642 0.65324 0.66545 0.68563 0.69366 0.71382 0.72063 0.72965 0.74140 0.76782 0.78535 0.79866 0.81654 0.82379 0.84394 0.87470 0.88358 0.89766 0.91003 0.91131 0.92091 0.92513 0.93758 0.94170 0.95754 0.96405 0.97179 0.97801 0.98595 1.01791 1.02128 1.03440 1.04243 1.05392 1.05587 1.07815 1.07970 1.08511 1.09700 1.10362 1.11218 1.12010 1.13429 1.15540 1.16828 1.17460 1.19173 1.19502 1.21621 1.23710 1.25506 1.28296 1.30055 1.32703 1.35062 1.37282 1.39228 1.40676 1.47278 1.51464 1.52104 1.60422 5.87718 5.90838 5.91290 8.80653 22.27821 22.36947 22.50432 22.51757 22.55562 22.55760 22.56263 22.56350 22.56952 22.63148 22.63217 22.64707 22.65120 22.66481 22.69178 22.69467 22.69771 22.76699 22.79531 31.53259 31.54672 217.70768 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 Cl N N 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 -0.063082 -0.103087 -0.374095 -0.346240 -0.384726 -0.377312 0.479895 0.472672 -0.322748 -0.327112 -0.671137 -0.673288 -0.460144 -0.350212 -0.425277 -0.369523 -0.204651 -0.214887 -0.222896 -0.242325 -0.111680 -0.243565 0.202146 0.176047 0.223144 0.193010 0.245990 0.257985 0.186155 0.203756 0.187777 0.204895 0.228785 0.210065 0.205089 0.228228 0.208256 0.205363 0.236444 0.259373 0.225528 0.267655 0.253690 0.252768 0.222884 0.223292 0.227097 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 Cl N N C C C C C C C C C C C C C C C C C C C -0.063082 -0.103087 -0.116110 -0.144094 0.014465 0.061688 0.479895 0.472672 0.067163 0.065560 -0.027198 -0.031441 -0.223700 -0.090839 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