Gaussian 09 GINC-KIMIK2124 CBGUSER 000028554 EM64L-G09RevD.01 3-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 263.61499999999984 0 1 AuxInfo=1/0/N:10,11,7,8,17,18,15,16,9,6,13,19,14,12,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:40ClOO1NNCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s6;s7;s8;s3s5;s2s12;s2;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13688.inp" -scrdir="/scratch/" chk=000028554.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 000028554 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 13 14 12 6 7 8 9 12 34 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 13 35 36 15 16 17 37 18 38 19 39 19 40 1.7209 1.4117 1.3749 1.228 1.4573 1.4642 1.4643 1.445 1.3862 1.0159 1.5215 1.0983 1.0955 1.5194 1.0927 1.0971 1.5194 1.0948 1.0972 1.0957 1.0921 1.0943 1.0955 1.0962 1.0944 1.0955 1.0961 1.5138 1.0984 1.0961 1.388 1.3881 1.3949 1.0855 1.3949 1.0861 1.3949 1.0871 1.3947 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 7 9 9 12 4 4 4 9 9 20 4 4 4 10 10 22 4 4 4 11 11 24 5 5 5 6 6 26 7 7 7 28 28 29 8 8 8 31 31 32 3 3 5 2 2 2 12 12 35 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 7 8 8 12 34 34 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 13 13 12 35 36 35 36 36 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 17 18 18 117.1685 110.649 110.6484 110.2473 123.0831 117.6821 119.2329 110.3405 111.4716 111.5836 110.1656 106.1009 106.9951 111.1804 111.4854 112.1094 103.9785 109.9737 107.7601 111.1806 110.6014 111.9331 105.6588 109.5759 107.6423 111.2263 107.0581 105.4753 111.0165 113.3107 108.4138 112.4848 111.8029 109.5842 109.0 106.4284 107.2706 112.5339 111.8692 109.4513 109.1288 106.3676 107.2077 125.5915 122.7346 111.6739 110.6817 112.0143 109.4892 106.0555 108.4994 110.0009 119.5126 119.4913 120.996 119.497 122.6906 117.7894 119.4952 120.6651 119.8398 120.0083 119.2149 120.7758 120.0087 119.188 120.8033 119.995 120.0102 119.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 34 34 34 9 9 34 34 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 3 5 5 5 2 2 16 16 2 2 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 35 36 15 16 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 6 26 27 6 26 27 3 13 3 13 5 26 27 5 26 27 5 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 35 36 2 35 36 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 1 18 1 18 1 17 1 17 -150.1282 -31.9966 90.3099 -29.9925 150.1042 59.1092 -63.6354 176.802 -178.3954 58.86 -60.7026 -177.2613 -61.7353 59.1777 60.0095 175.5356 -63.5515 57.2642 174.3223 -65.6508 179.9937 -62.9482 57.0787 90.0011 -148.5579 -33.2302 -89.4903 31.9507 147.2785 -0.0032 179.9565 179.4806 -0.5596 178.7865 59.6862 -62.5906 -57.7079 -176.8081 60.915 57.7658 -61.3345 176.3887 -74.8714 48.1584 166.9557 165.0466 -71.9237 46.8736 49.9002 172.93 -68.2727 -75.5532 47.733 166.4067 164.4125 -72.3013 46.3725 48.707 171.9932 -69.333 0.5441 -121.1621 120.6996 -179.417 58.8768 -59.2615 -179.8962 -1.6802 0.0056 178.2216 179.9073 -0.0922 0.0055 -179.994 -0.0103 179.6262 -178.3132 1.3233 -0.0119 -179.9969 179.9876 0.0026 -179.9929 0.0039 0.3764 -179.6268 -179.996 0.0072 -0.0112 179.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 10167 LenP2D= 31655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.24D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00239 0.00318 0.00431 0.00519 0.00545 0.00818 0.00874 0.01032 0.01131 0.01969 0.02154 0.02158 0.02159 0.02163 0.02173 0.02199 0.02217 0.02220 0.02262 0.02397 0.02517 0.03752 0.04313 0.04421 0.04516 0.04895 0.05528 0.05568 0.05583 0.05605 0.05648 0.05713 0.05725 0.05793 0.06681 0.07531 0.09180 0.09522 0.09618 0.09708 0.11420 0.12402 0.12734 0.12982 0.13042 0.14767 0.15179 0.15588 0.15885 0.15944 0.16003 0.16011 0.16027 0.16040 0.16081 0.16194 0.16272 0.18639 0.19620 0.20244 0.21826 0.22116 0.22315 0.22478 0.22554 0.23308 0.23628 0.24728 0.25015 0.26140 0.27214 0.27823 0.29445 0.30446 0.30546 0.31118 0.31578 0.33536 0.33660 0.33969 0.34011 0.34028 0.34120 0.34170 0.34188 0.34253 0.34274 0.34313 0.34372 0.34439 0.34526 0.34635 0.34806 0.35145 0.35246 0.35254 0.35535 0.36902 0.37216 0.39074 0.39732 0.40037 0.42478 0.43323 0.44709 0.45318 0.46469 0.47129 0.47821 0.48905 0.51882 0.55260 0.91176 RFO step: Lambda=-6.14972175D-08. 1 2 0.00090621 0.00000037 0.00000021 0.00000009 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 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 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 3.44756 2.77980 2.65819 2.40038 2.79892 2.81662 2.80913 2.78075 2.59064 1.93371 2.93119 2.10855 2.08926 2.91108 2.08926 2.11478 2.91136 2.08857 2.11633 2.08590 2.08524 2.08894 2.08608 2.09020 2.08926 2.08610 2.09031 2.89989 2.09289 2.09253 2.67620 2.67685 2.67277 2.06631 2.66107 2.06722 2.65610 2.06684 2.66604 2.06653 2.06104 1.96331 1.98729 1.97531 2.12816 2.11029 2.04401 1.93013 1.96146 1.90708 1.89533 1.90166 1.86635 1.97058 1.88303 1.93764 1.89954 1.91696 1.85155 1.97141 1.87655 1.94642 1.89256 1.91601 1.85603 1.96445 1.91299 1.87815 1.90853 1.90991 1.88817 1.95355 1.92205 1.92724 1.88277 1.87860 1.89794 1.95346 1.92109 1.92849 1.88425 1.87636 1.89853 2.17924 2.08298 2.02091 1.91567 1.93177 1.93138 1.89154 1.89164 1.90091 2.16562 2.01594 2.10162 2.08620 2.12125 2.07573 2.09494 2.08087 2.10738 2.08417 2.09675 2.10227 2.07823 2.10221 2.10274 2.08308 2.07890 2.12121 3.13667 -1.05939 1.04967 0.00366 -3.13726 1.47314 -0.64811 -2.71689 -2.53309 1.62884 -0.43994 -2.64864 -0.54882 1.47305 1.35152 -2.83185 -0.80998 1.29131 -2.90461 -0.87636 -2.72088 -0.63361 1.39464 1.57053 -2.58465 -0.53516 -1.52920 0.59881 2.64831 0.02595 -3.12656 3.12719 -0.02533 -3.05176 1.10090 -0.96442 -0.89192 -3.02245 1.19542 1.13502 -0.99551 -3.06083 -1.06393 1.03040 3.12669 3.12892 -1.05995 1.03635 1.10891 -3.07995 -0.98366 -1.07722 1.01824 3.11544 3.12793 -1.05978 1.03741 1.10701 -3.08071 -0.98351 -3.12830 1.04332 -1.01716 0.02357 -2.08800 2.13472 -3.13955 0.00231 0.00133 -3.13999 3.13955 -0.00184 -0.00139 3.14040 0.00009 -3.14146 3.14142 -0.00013 0.00002 -3.14142 3.14141 -0.00003 3.13959 -0.00148 -0.00205 3.14007 -3.13964 0.00143 0.00179 -3.14032 -0.00003 -0.00006 -0.00005 0.00006 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00006 0.00002 0.00007 -0.00003 0.00002 0.00002 -0.00010 -0.00006 -0.00004 -0.00006 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00006 -0.00003 -0.00004 0.00000 -0.00008 -0.00003 -0.00007 -0.00001 -0.00002 -0.00006 -0.00002 -0.00003 -0.00006 0.00010 0.00005 0.00003 0.00001 0.00006 -0.00007 0.00002 -0.00002 -0.00007 0.00005 -0.00003 0.00002 0.00005 -0.00007 -0.00005 0.00002 0.00008 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00001 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0.00060 0.00057 0.00052 -0.00019 -0.00019 -0.00007 0.00001 -0.00003 -0.00003 0.00005 0.00000 -0.00074 -0.00073 -0.00065 -0.00081 -0.00080 -0.00072 0.00008 0.00001 -0.00004 0.00012 0.00006 0.00001 0.00028 0.00037 0.00036 0.00090 0.00099 0.00099 0.00017 0.00004 -0.00044 -0.00057 -0.00050 -0.00055 -0.00063 -0.00055 -0.00060 -0.00068 -0.00052 -0.00057 -0.00065 -0.00011 -0.00010 -0.00011 -0.00014 -0.00013 -0.00014 -0.00017 -0.00016 -0.00018 -0.00061 -0.00058 -0.00060 -0.00052 -0.00049 -0.00051 -0.00051 -0.00048 -0.00050 0.00052 0.00046 0.00052 0.00065 0.00058 0.00064 -0.00009 -0.00014 -0.00009 -0.00014 0.00011 0.00007 0.00011 0.00007 0.00002 -0.00003 0.00007 0.00002 -0.00005 0.00000 -0.00002 0.00004 -0.00001 0.00003 0.00005 0.00008 0.00003 -0.00001 -0.00003 -0.00007 -0.00017 -0.00019 -0.00016 0.00009 0.00010 -0.00008 0.00007 0.00006 -0.00016 -0.00004 -0.00004 -0.00005 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00006 -0.00003 -0.00001 0.00005 -0.00007 -0.00008 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00007 0.00006 0.00009 0.00000 0.00008 -0.00014 0.00006 -0.00004 -0.00007 0.00006 -0.00008 0.00005 0.00008 -0.00011 -0.00001 0.00001 0.00008 -0.00003 0.00007 0.00002 -0.00010 0.00001 0.00000 0.00007 0.00001 0.00009 -0.00006 -0.00009 0.00005 -0.00005 0.00004 -0.00002 -0.00005 -0.00003 0.00002 0.00005 0.00003 -0.00005 -0.00001 0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00015 0.00016 -0.00006 0.00016 -0.00004 -0.00019 0.00019 -0.00007 -0.00005 0.00012 -0.00006 0.00005 -0.00014 0.00009 -0.00001 0.00001 0.00000 0.00003 0.00003 -0.00006 0.00008 -0.00004 -0.00004 0.00001 0.00008 -0.00009 0.00020 0.00003 0.00002 0.00035 0.00025 0.00037 0.00055 0.00045 0.00050 0.00068 0.00058 -0.00074 -0.00072 -0.00063 -0.00092 -0.00090 -0.00081 0.00012 0.00006 0.00001 0.00028 0.00022 0.00017 -0.00051 -0.00042 -0.00045 -0.00026 -0.00017 -0.00020 0.00006 -0.00025 -0.00018 -0.00049 -0.00043 -0.00046 -0.00051 -0.00060 -0.00063 -0.00068 -0.00052 -0.00054 -0.00060 -0.00021 -0.00022 -0.00024 -0.00018 -0.00019 -0.00021 -0.00030 -0.00031 -0.00033 -0.00072 -0.00071 -0.00071 -0.00060 -0.00060 -0.00059 -0.00065 -0.00064 -0.00064 -0.00034 -0.00039 -0.00030 -0.00005 -0.00010 -0.00002 -0.00019 -0.00023 -0.00008 -0.00013 0.00019 0.00017 0.00009 0.00007 0.00001 0.00000 0.00006 0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00004 0.00005 0.00005 0.00006 -0.00003 -0.00003 -0.00005 -0.00005 3.44739 2.77961 2.65804 2.40047 2.79902 2.81653 2.80920 2.78082 2.59048 1.93366 2.93116 2.10850 2.08923 2.91109 2.08927 2.11475 2.91137 2.08856 2.11632 2.08589 2.08523 2.08894 2.08607 2.09019 2.08924 2.08610 2.09029 2.89983 2.09286 2.09252 2.67625 2.67679 2.67269 2.06627 2.66107 2.06720 2.65610 2.06683 2.66600 2.06649 2.06111 1.96337 1.98737 1.97530 2.12824 2.11015 2.04407 1.93009 1.96139 1.90714 1.89525 1.90171 1.86643 1.97046 1.88302 1.93765 1.89962 1.91693 1.85162 1.97143 1.87645 1.94643 1.89256 1.91608 1.85604 1.96454 1.91293 1.87806 1.90859 1.90987 1.88821 1.95354 1.92200 1.92722 1.88280 1.87865 1.89797 1.95341 1.92108 1.92850 1.88428 1.87637 1.89853 2.17922 2.08283 2.02107 1.91561 1.93194 1.93134 1.89135 1.89183 1.90084 2.16557 2.01606 2.10156 2.08625 2.12111 2.07582 2.09493 2.08087 2.10738 2.08419 2.09678 2.10221 2.07832 2.10217 2.10270 2.08309 2.07898 2.12111 3.13687 -1.05936 1.04969 0.00401 -3.13701 1.47351 -0.64756 -2.71644 -2.53259 1.62952 -0.43936 -2.64938 -0.54954 1.47242 1.35060 -2.83275 -0.81078 1.29142 -2.90455 -0.87635 -2.72060 -0.63339 1.39481 1.57002 -2.58507 -0.53561 -1.52946 0.59864 2.64810 0.02601 -3.12681 3.12700 -0.02582 -3.05219 1.10044 -0.96493 -0.89252 -3.02308 1.19474 1.13450 -0.99605 -3.06142 -1.06414 1.03017 3.12645 3.12874 -1.06014 1.03613 1.10861 -3.08026 -0.98399 -1.07795 1.01753 3.11473 3.12733 -1.06038 1.03682 1.10636 -3.08135 -0.98415 -3.12864 1.04293 -1.01746 0.02352 -2.08810 2.13470 -3.13973 0.00208 0.00126 -3.14012 3.13974 -0.00168 -0.00130 3.14047 0.00010 -3.14147 3.14148 -0.00008 -0.00001 -3.14144 3.14140 -0.00002 3.13963 -0.00143 -0.00199 3.14013 -3.13967 0.00139 0.00175 -3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.003417 0.000906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.124028e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 13 14 12 6 7 8 9 12 34 9 20 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 13 35 36 15 16 17 37 18 38 19 39 19 40 1.8244 1.471 1.4067 1.2702 1.4811 1.4905 1.4865 1.4715 1.3709 1.0233 1.5511 1.1158 1.1056 1.5405 1.1056 1.1191 1.5406 1.1052 1.1199 1.1038 1.1035 1.1054 1.1039 1.1061 1.1056 1.1039 1.1061 1.5346 1.1075 1.1073 1.4162 1.4165 1.4144 1.0934 1.4082 1.0939 1.4055 1.0937 1.4108 1.0936 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 7 9 9 12 4 4 4 9 9 20 4 4 4 10 10 22 4 4 4 11 11 24 5 5 5 6 6 26 7 7 7 28 28 29 8 8 8 31 31 32 3 3 5 2 2 2 12 12 35 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 7 8 8 12 34 34 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 13 13 12 35 36 35 36 36 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 17 18 18 118.089 112.4892 113.8631 113.1767 121.9347 120.9108 117.1134 110.5886 112.3835 109.2677 108.5942 108.9568 106.9338 112.9057 107.8899 111.0183 108.8354 109.8338 106.0859 112.9535 107.5185 111.5218 108.4356 109.7794 106.3429 112.5547 109.606 107.61 109.3508 109.4298 108.184 111.9304 110.1252 110.423 107.875 107.6357 108.7442 111.9249 110.0701 110.4944 107.9594 107.5075 108.7775 124.8612 119.3461 115.7898 109.7601 110.6824 110.6597 108.3771 108.383 108.9142 124.0809 115.5051 120.4141 119.5305 121.5389 118.9305 120.0313 119.2249 120.7438 119.4139 120.1351 120.451 119.074 120.448 120.478 119.3517 119.1122 121.5361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 12 34 34 34 9 9 34 34 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 3 5 5 5 2 2 16 16 2 2 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 13 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 12 35 36 15 16 9 20 21 9 20 21 10 22 23 10 22 23 11 24 25 11 24 25 6 26 27 6 26 27 3 13 3 13 5 26 27 5 26 27 5 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 35 36 2 35 36 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 1 18 1 18 1 17 1 179.7181 -60.6985 60.1416 0.2095 -179.7516 84.4049 -37.1341 -155.6663 -145.1352 93.3258 -25.2064 -151.7558 -31.4452 84.3996 77.4362 -162.2532 -46.4084 73.9865 -166.4216 -50.2116 -155.8951 -36.3032 79.9068 89.9845 -148.0898 -30.6622 -87.6165 34.3092 151.7368 1.487 -179.1388 179.1747 -1.4511 -174.8532 63.0767 -55.2572 -51.1034 -173.1735 68.4926 65.0317 -57.0385 -175.3724 -60.9586 59.0373 179.146 179.2737 -60.7305 59.3783 63.5359 -176.4682 -56.3595 -61.7204 58.3411 178.5015 179.2174 -60.721 59.4394 63.4271 -176.5114 -56.351 -179.2386 59.7776 -58.2789 1.3505 -119.6333 122.3102 -179.8828 0.1323 0.0765 -179.9084 179.883 -0.1055 -0.0797 179.9319 0.0049 -179.9926 179.9901 -0.0074 0.0012 -179.99 179.9895 -0.0018 179.8852 -0.0847 -0.1173 179.9128 -179.8884 0.0817 0.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.61499999999984 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0.13112 0.09702 1.17433 0.81402 0.75067 0.61124 0.80877 0.85093 0.95399 0.00862 0.16370 0.05070 0.51840 0.26525 0.52242 0.26380 0.52482 0.26022 0.51944 0.28513 0.52258 0.24683 0.52054 0.29450 0.51707 0.25304 0.51733 0.22472 0.51803 0.25877 0.51186 0.25588 0.51441 0.26651 0.51815 0.25931 0.51197 0.25669 0.51447 0.26360 0.50202 0.19782 0.51405 0.26292 0.51728 0.25041 0.51995 0.22600 0.51313 0.21692 0.51650 0.23243 0.51548 0.22765 -2.4105 2.1734 -3.1440 4.5188 -131.9275 -127.3302 -111.4879 -3.3204 -2.4703 1.0651 -8.3457 -3.7483 12.0940 -3.3204 -2.4703 1.0651 -194.3811 -39.0213 -16.4103 -45.0791 -35.5528 29.7242 4.2441 -14.3131 -7.9308 -16.3493 -15726.9788 -1215.8380 -590.8220 -351.3167 -127.3162 -190.2011 4.1512 33.2918 -19.3564 -2686.3979 -2464.9125 -307.8453 -36.2348 -17.5367 -66.3319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:10,11,7,8,17,18,15,16,9,6,13,19,14,12,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:40ClOO1NNCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s6;s7;s8;s3s5;s2s12;s2;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.030483 0.000000 9.331233 3.640557 0.000000 12.172250 6.301742 4.587301 0.000000 8.643317 2.632776 2.341697 3.804342 0.000000 10.716142 4.877225 3.579286 1.481123 2.514417 0.000000 12.947036 6.981690 4.483213 1.490490 4.465230 2.470656 0.000000 12.880395 7.247002 5.908318 1.486529 4.942538 2.486951 2.485026 0.000000 10.069827 4.091278 2.882875 2.493088 1.471512 1.551121 3.218374 3.755274 0.000000 14.247103 8.233706 5.637010 2.526253 5.633075 3.790155 1.540477 3.192754 4.262268 0.000000 12.739583 7.375780 6.716915 2.523799 5.249749 3.162997 3.819512 1.540624 4.149607 4.322821 0.000000 8.354609 2.458669 1.270224 4.604172 1.370907 3.346305 4.900822 5.825659 2.485730 6.118163 6.372982 0.000000 6.913514 1.471006 2.424644 6.014426 2.462679 4.650700 6.390161 7.124954 3.854108 7.645720 7.547649 1.534555 0.000000 4.627052 1.406656 4.861721 7.662608 4.035844 6.219576 8.365032 8.534535 5.486598 9.636337 8.583793 3.774105 2.468010 0.000000 4.114783 2.493360 5.266366 8.659861 5.023202 7.215470 9.194928 9.595086 6.494008 10.488409 9.785730 4.412291 2.895539 1.416185 0.000000 4.107915 2.387719 6.026866 8.195368 4.755701 6.781072 9.089259 8.913436 6.101435 10.330347 8.723216 4.838735 3.738553 1.416529 2.458305 0.000000 2.796018 3.762751 6.675797 9.987936 6.365294 8.530345 10.574837 10.859723 7.835223 11.878365 10.966254 5.821131 4.309275 2.445512 1.414367 2.830435 0.000000 2.796991 3.691889 7.287047 9.583584 6.152792 8.162072 10.478455 10.258109 7.509007 11.734205 10.025566 6.147242 4.913102 2.446656 2.838222 1.408175 2.457693 0.000000 1.824371 4.206590 7.545912 10.382398 6.823653 8.927885 11.136287 11.140744 8.257139 12.427921 11.057474 6.540549 5.122058 2.802684 2.434879 2.429840 1.405548 1.410807 0.000000 10.550966 4.783685 3.120321 2.167345 2.695887 1.115796 2.612824 3.059800 2.180531 4.120213 3.997263 3.088082 4.331143 6.084647 6.918602 6.803847 8.246894 8.146811 8.770609 0.000000 10.360345 4.800453 4.321719 2.120555 2.804392 1.105589 3.382651 2.521771 2.177727 4.629828 2.747054 3.814972 4.881583 6.042211 7.148979 6.401290 8.377364 7.745295 8.620457 1.784922 0.000000 12.368801 6.378115 3.533651 2.110996 3.912172 2.503389 1.105590 3.397978 2.825815 2.166820 4.624495 4.119651 5.625916 7.761810 8.492479 8.607054 9.894711 9.988649 10.550325 2.449076 3.580040 0.000000 13.265374 7.417674 4.864877 2.161119 5.066607 2.954453 1.119092 2.669316 3.992008 2.189812 4.183211 5.357871 6.767469 8.756108 9.512394 9.516898 10.875413 10.874760 11.476652 2.744567 3.741068 1.777731 0.000000 13.954853 8.248576 6.596700 2.102472 5.849069 3.401417 2.539415 1.105225 4.561127 2.750257 2.161478 6.664638 8.034517 9.563275 10.594598 9.980635 11.884277 11.335850 12.203359 3.890339 3.599166 3.614032 2.626576 0.000000 12.710296 7.253299 6.002375 2.164588 5.167883 2.710495 2.938145 1.119912 4.200844 3.899665 2.189852 5.923154 7.115265 8.476330 9.475527 8.872968 10.706518 10.172955 11.004169 2.928390 2.586553 3.773921 2.716238 1.781094 0.000000 10.300900 4.504206 3.856275 2.764389 2.115136 2.181518 3.719743 3.852626 1.103812 4.484539 3.873045 3.328411 4.540564 5.837376 6.968976 6.245310 8.246396 7.640657 8.520510 3.091146 2.484612 3.520830 4.618920 4.628179 4.494813 0.000000 10.654991 4.639404 2.532799 2.703643 2.089369 2.182278 2.911024 4.152668 1.103461 3.786830 4.779700 2.599620 4.095275 6.038733 6.894298 6.807439 8.277401 8.200961 8.833481 2.562290 3.087333 2.235267 3.772172 4.757595 4.665350 1.787803 0.000000 14.917305 8.953372 6.582645 2.826308 6.357696 4.263695 2.206128 2.952689 4.946708 1.105420 3.981563 6.966407 8.475442 10.345532 11.265487 10.945153 12.634848 12.345238 13.110490 4.670739 4.914000 3.103157 2.576939 2.177092 3.685931 5.045999 4.651103 0.000000 14.086534 8.075649 5.622442 2.783375 5.450574 3.941349 2.182176 3.632733 4.041735 1.103905 4.463086 6.023684 7.550951 9.480220 10.374551 10.131303 11.757448 11.538582 12.268586 4.467548 4.775100 2.508891 3.106552 3.323915 4.516457 4.058410 3.494597 1.785963 0.000000 14.847542 8.832612 5.894037 3.476831 6.288084 4.603069 2.187612 4.154833 5.013264 1.106088 5.381583 6.570757 8.088664 10.228052 10.971260 11.027011 12.377798 12.422329 13.025578 4.732610 5.522969 2.505645 2.508377 3.644642 4.711340 5.354514 4.371655 1.785006 1.796321 0.000000 11.729194 6.554490 6.390065 2.830593 4.667924 2.919999 4.281481 2.206320 3.802710 5.029086 1.105590 5.859418 6.886664 7.691649 8.935868 7.737039 10.061247 9.009646 10.078078 3.773270 2.178435 4.898814 4.668497 3.099263 2.575980 3.498315 4.637121 4.867927 5.098824 6.086078 0.000000 13.103956 7.670658 6.952157 2.775755 5.437089 3.577032 3.990617 2.181611 4.219915 4.170687 1.103916 6.620996 7.849940 8.906657 10.139886 9.026381 11.334186 10.345859 11.410336 4.552630 3.337631 4.755578 4.577740 2.501862 3.106421 3.710979 4.741543 3.817534 4.065298 5.266898 1.787068 0.000000 13.436583 8.273489 7.717672 3.474340 6.267725 4.139555 4.630078 2.188692 5.225907 5.034100 1.106142 7.372677 8.496930 9.424758 10.634221 9.487312 11.769873 10.740960 11.802364 4.853908 3.631173 5.529746 4.813681 2.500962 2.509138 4.964167 5.862521 4.494574 5.277305 6.043245 1.783725 1.796748 0.000000 7.935903 2.118924 3.222569 4.400065 1.023273 3.072017 5.271839 5.352233 2.181619 6.428080 5.397488 2.050645 2.548940 3.434575 4.611891 3.924172 5.859857 5.332330 6.139189 3.359003 2.999394 4.834553 5.860833 6.336248 5.548108 2.439097 2.989501 7.063382 6.210690 7.162760 4.642754 5.596071 6.361466 0.000000 6.888078 2.131017 2.727689 6.746335 3.172136 5.472874 7.001069 7.959366 4.480121 8.142921 8.398993 2.157096 1.107510 2.779931 2.868096 4.098236 4.219696 5.133570 5.163580 5.193590 5.808503 6.134743 7.443750 8.815861 8.030806 5.096247 4.520254 9.045832 7.959002 8.507696 7.778738 8.604784 9.390945 3.309720 0.000000 6.877836 2.130589 2.718111 6.362938 3.188398 4.981885 6.647974 7.384960 4.485606 8.000970 7.923918 2.157033 1.107321 2.775581 2.862865 4.092818 4.212332 5.126107 5.155041 4.434531 5.188072 5.900921 6.848294 8.290836 7.213253 5.299643 4.722323 8.811783 8.048478 8.379072 7.274428 8.353603 8.808060 3.323105 1.802165 0.000000 4.962177 2.786150 4.737031 8.552749 4.987273 7.144562 8.914858 9.574901 6.423404 10.200494 9.931031 4.108058 2.592257 2.195720 1.093442 3.457752 2.166175 3.931524 3.419674 6.730788 7.229982 8.129553 9.189198 10.521736 9.443133 7.026421 6.670994 11.037946 10.124849 10.583169 9.164964 10.291110 10.813441 4.795687 2.371879 2.369920 0.000000 4.977409 2.575641 6.099071 7.655135 4.452195 6.301310 8.677912 8.283546 5.654685 9.867662 7.944214 4.844990 4.043834 2.171716 3.442496 1.093923 3.924237 2.180496 3.429439 6.477872 5.813804 8.298025 9.156052 9.355818 8.300780 5.647820 6.466993 10.408449 9.635341 10.643299 6.927961 8.209285 8.680119 3.498834 4.533273 4.529371 4.355724 0.000000 2.926586 4.664382 7.220832 10.805424 7.196999 9.354280 11.293381 11.713532 8.666385 12.602416 11.904122 6.503966 4.969499 3.439138 2.179429 3.924139 1.093725 3.446767 2.174855 8.988625 9.264833 10.560990 11.550412 12.717610 11.528365 9.142205 9.026424 13.396960 12.507024 13.033915 11.026387 12.288444 12.714678 6.782540 4.748473 4.741474 2.492437 5.017959 0.000000 2.926492 4.563941 8.200573 10.138364 6.863488 8.755074 11.134564 10.712817 8.140845 12.362522 10.334972 7.015512 5.878182 3.441041 3.931756 2.177053 3.445975 1.093559 2.179745 8.826817 8.236141 10.717394 11.550467 11.800241 10.640746 8.159744 8.903354 12.911905 12.142480 13.109852 9.280978 10.636719 10.987642 5.964440 6.137821 6.130248 5.025007 2.521557 4.346116 0.000000 0.9150813 0.0845053 0.0788093 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 10138 LenP2D= 31474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.48D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1264.48912942731 -1264.46796479394 0.021164633369 -1264.73582241755 -0.267857623606 -1264.66685287653 0.068969541019 -1264.88376439631 -0.216911519778 -1264.90377860438 -0.020014208076 -1264.90458025308 -0.000801648694 -1264.90477130154 -0.000191048464 -1264.90481343343 -0.000042131888 -1264.90481644605 -0.000003012618 -1264.90464778168 0.000168664371 -1264.90464806830 -0.000000286619 -1264.90464797608 0.000000092218 -1264.90464817025 -0.000000194176 -1264.90464817423 -0.000000003975 -1264.90464817447 -0.000000000241 -1264.90464817450 -0.000000000034 -1264.90464817449 0.000000000014 -1264.90464817 18 1.261063936962e+03 -5.885178757063e+03 1.901234721505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 4160749568 MDV= 3742357119 LenX= 3742357119 LenY= 3742299078 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.48368642e-01 8.55071692e-01 -1.23696339e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041681221 0.022460372 0.003125960 -0.006926414 -0.018033332 0.025441133 -0.017741833 -0.021531348 0.037028943 -0.003451450 0.000156770 -0.003174484 0.014871814 0.001153665 -0.002619427 0.002246946 -0.004001038 -0.009400822 -0.016598218 -0.009682321 -0.007256086 -0.008170247 0.011559700 -0.013087911 0.005833635 -0.007851495 -0.003499769 -0.009311713 -0.004925204 0.009115683 0.000712980 0.013094452 0.003134063 0.003450499 0.012587918 -0.026493623 -0.004790138 0.004826419 -0.013952974 -0.009372986 -0.001123065 -0.008572205 0.011260012 0.010896183 -0.014796569 0.002588708 -0.006614191 0.015306275 0.003539112 0.005329976 -0.009104813 0.002975668 -0.003506040 0.010229898 -0.025234382 -0.012521145 -0.003717611 0.008811997 -0.001346792 0.011184021 -0.002820288 0.006433934 -0.001622511 0.008222011 -0.001642032 -0.004723242 0.007423125 -0.000755318 0.012152726 -0.004943150 -0.006302191 0.001204017 0.004982897 -0.000309166 0.014237579 -0.008727088 -0.000003769 -0.002796642 -0.003850046 -0.004002370 0.004681060 -0.004329698 0.004014676 0.003203814 -0.000865627 0.002537701 -0.005453466 -0.001488985 -0.006238030 0.002340082 0.006156039 0.002329240 -0.001206521 -0.000900266 -0.002682821 -0.005431496 -0.003382085 0.005489315 0.002617032 0.003513313 0.002726492 -0.003423823 0.005249038 0.007502842 -0.003262860 0.000646201 0.000091203 -0.011121990 -0.004266206 -0.001127559 -0.003518439 -0.004123428 -0.002807525 0.002589805 0.003582461 0.002969526 -0.003153559 0.003546572 0.000846367 0.003798748 0.041681221 0.009897970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1264.94606282020 -1264.94609103440 -0.000028214196 -1264.94609065342 0.000000380976 -1264.94609120346 -0.000000550039 -1264.94609123477 -0.000000031310 -1264.94609124780 -0.000000013032 -1264.94609124820 -0.000000000397 -1264.94609124828 -0.000000000083 -1264.94609124826 0.000000000025 -1264.94609125 9 1.259638559584e+03 -5.838569901980e+03 1.878742318419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 4160749568 MDV= 3742357119 LenX= 3742357119 LenY= 3742299078 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= 28920 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 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 -100.706280 -18.817247 -18.736426 -14.029932 -13.984398 -10.007281 -9.987854 -9.976370 -9.972096 -9.933269 -9.932802 -9.931161 -9.930764 -9.928179 -9.919414 -9.917613 -9.913931 -9.883190 -9.878423 -9.185284 -7.011089 -6.997237 -6.997011 -0.993620 -0.948091 -0.850585 -0.830587 -0.816781 -0.769099 -0.713105 -0.703087 -0.684231 -0.681929 -0.654731 -0.634322 -0.584470 -0.572834 -0.556529 -0.552732 -0.531612 -0.506019 -0.504026 -0.479450 -0.449680 -0.447609 -0.438701 -0.429501 -0.427191 -0.416538 -0.405931 -0.398623 -0.391944 -0.383506 -0.374210 -0.371576 -0.360215 -0.354875 -0.348052 -0.343983 -0.340710 -0.332167 -0.328979 -0.316270 -0.315152 -0.310255 -0.306859 -0.304114 -0.289162 -0.285317 -0.272743 -0.271653 -0.250792 -0.222369 -0.210273 -0.208288 -0.158527 -0.061996 -0.046597 -0.024702 -0.019074 0.027832 0.067870 0.079131 0.081671 0.086260 0.086769 0.090162 0.098807 0.108637 0.112367 0.120161 0.126536 0.129203 0.134059 0.139008 0.143838 0.145724 0.148885 0.160990 0.165633 0.169009 0.174523 0.178658 0.183032 0.187870 0.188947 0.193465 0.194287 0.198077 0.205510 0.208701 0.217257 0.218477 0.230230 0.242140 0.244773 0.261575 0.266281 0.274912 0.278055 0.279414 0.279866 0.294657 0.303923 0.309086 0.313524 0.317092 0.322384 0.331267 0.336213 0.340372 0.346148 0.347035 0.358915 0.369913 0.371904 0.379396 0.383196 0.386490 0.392481 0.401091 0.406474 0.410721 0.414135 0.418526 0.426406 0.437943 0.442709 0.454069 0.461571 0.474221 0.481831 0.487065 0.495277 0.500816 0.521504 0.538723 0.568057 0.584224 0.600159 0.609631 0.618181 0.621202 0.628938 0.674472 0.682555 0.685955 0.724705 0.753140 0.758204 0.776635 0.801386 0.820530 0.836093 0.849818 0.852293 0.860235 0.866048 0.888034 0.898068 0.904459 0.912431 0.926289 0.934709 0.939148 0.963194 0.969919 0.974024 0.999406 1.017419 1.037139 1.054335 1.066967 1.072155 1.076332 1.089496 1.093013 1.095552 1.105822 1.119496 1.139016 1.151060 1.159693 1.195459 1.205034 1.233296 1.264323 1.279707 1.331088 1.336380 1.372506 1.381955 1.448625 1.473502 1.529827 1.686101 1.787849 5.871643 5.902582 5.906210 8.800017 22.245084 22.425401 22.489458 22.497561 22.541107 22.548550 22.558586 22.583354 22.600245 22.627922 22.644017 22.653091 22.666937 22.750690 31.481065 31.543055 41.536751 41.560132 217.701387 137.016905 29.116210 29.117874 22.045402 22.049716 15.956759 15.957301 15.957003 15.956646 15.954878 15.955226 15.958165 15.954864 15.954706 15.958160 15.959310 15.959156 15.957147 15.957151 21.398102 20.479054 20.497645 20.497539 2.505759 2.480844 2.067273 1.778220 1.866565 2.327507 1.739820 1.641901 1.448523 1.617506 1.922016 1.568665 1.490379 1.515464 1.385322 1.739191 1.565571 1.451702 1.359992 1.429164 1.303546 1.424558 1.550081 1.100208 1.219327 1.414436 1.313807 1.272033 1.166305 1.112087 1.234464 1.303062 1.167587 1.843127 1.784543 1.915804 1.322175 1.281280 1.404449 1.315098 1.361358 1.783811 1.343136 1.278715 1.294706 1.246670 2.385604 2.057927 1.152149 1.975158 2.346956 1.928935 1.699877 1.389450 1.704827 2.131439 2.653828 2.150631 1.354043 1.268368 1.811855 1.249653 1.141925 1.348625 1.204753 1.361098 1.538943 1.169046 1.570090 1.260914 1.357725 1.389891 1.436273 1.254956 1.268731 1.089788 1.233386 1.228032 1.096498 1.570006 1.091952 1.189400 1.123290 1.481203 0.998383 1.450834 1.407148 1.395452 1.410673 1.413984 1.666638 1.748994 1.425341 1.281962 1.426726 1.425367 1.384033 1.595620 1.277537 1.426784 1.424642 1.552277 1.599207 1.436365 1.662353 1.433116 1.482399 2.009438 1.917272 1.897697 2.196468 1.504050 1.367951 2.138656 2.099062 1.905449 1.822906 2.204909 2.349549 2.526458 2.420271 2.092280 1.576306 1.806058 1.828764 1.837925 2.471740 1.823452 2.124257 2.369203 2.601372 2.506695 2.696830 2.090568 2.211432 2.396689 2.793020 2.192686 2.476186 2.226230 2.447884 2.498247 3.223387 2.154834 2.746199 2.455983 2.685025 2.931364 2.545665 2.626037 2.862803 2.678371 2.736438 2.733199 2.684046 2.728087 2.878893 2.978712 2.903103 2.856546 2.897849 2.836302 2.991865 3.008356 2.953949 2.927453 2.952089 2.854797 2.604370 2.635639 2.611593 2.689845 3.150495 2.908099 2.700052 2.647941 2.618777 2.571092 2.870666 2.708650 2.708913 2.722364 2.798318 2.905534 2.725450 2.800668 2.973855 3.100050 2.854509 3.055505 3.622831 3.692456 5.119556 5.386791 16.519277 16.516366 16.579399 34.858616 57.407906 57.410536 57.405144 57.403015 57.409421 57.407788 57.410908 57.384714 57.393117 57.379735 57.382882 57.383110 57.395843 57.382655 80.074093 80.072214 105.842257 105.844043 561.915235 1.259638559584D+03 PT9163.200S Wed May 3 21:43:17 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 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.011245 -0.222307 -0.198287 -0.047645 -0.365017 -0.318984 -0.316914 -0.322853 -0.431540 -0.743075 -0.745100 0.175586 -0.445702 0.369472 -0.339695 -0.360161 -0.202981 -0.168278 -0.186964 0.216345 0.213775 0.214953 0.195435 0.230582 0.184957 0.229893 0.257952 0.223201 0.232263 0.219074 0.222536 0.231346 0.221936 0.300160 0.223036 0.232314 0.254050 0.269942 0.251068 0.256870 0.00000 -10.00728 -9.98785 -9.97637 -9.97210 -9.93327 -9.93280 -9.93116 -9.93076 -9.92818 -9.91941 -9.91761 -9.91393 -9.88319 -9.87842 -9.18528 -7.01109 -6.99724 -6.99701 -0.99362 -0.94809 -0.85058 -0.83059 -0.81678 -0.76910 -0.71311 -0.70309 -0.68423 -0.68193 -0.65473 -0.63432 -0.58447 -0.57283 -0.55653 -0.55273 -0.53161 -0.50602 -0.50403 -0.47945 -0.44968 -0.44761 -0.43870 -0.42950 -0.42719 -0.41654 -0.40593 -0.39862 -0.39194 -0.38351 -0.37421 -0.37158 -0.36022 -0.35487 -0.34805 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74383 1.22402 0.97455 1.01045 1.08746 0.92866 1.78345 1.80249 1.80161 0.22881 0.22789 0.22740 0.67773 0.91399 0.90882 0.59760 0.98051 0.93976 1.13229 0.85942 0.93796 0.90847 1.05288 1.31348 1.07446 0.29527 0.47438 0.26893 1.13252 0.85920 0.97228 0.86213 1.24440 1.05638 1.07548 0.39692 0.39364 0.27511 1.15938 0.83094 0.82700 0.75717 0.89573 1.19361 0.92263 0.05393 0.39825 0.06754 1.15916 0.83117 0.82670 0.69577 0.97362 1.14869 0.99211 0.13133 0.46184 0.12045 1.17435 0.81421 0.73505 0.62312 0.79359 0.88638 0.94628 0.02658 0.14108 0.19970 1.17436 0.81426 0.73386 0.62183 0.90185 0.91838 0.80161 0.10790 0.17290 0.08730 1.17436 0.81427 0.73441 0.61328 0.90095 0.87681 0.84336 0.16765 0.15692 0.04468 1.17434 0.81420 0.73550 0.62840 0.74587 0.90822 0.97678 0.04474 0.13053 0.23769 1.17426 0.81435 0.72738 0.67430 0.88295 0.90556 0.91517 0.15576 0.20481 0.21593 1.17426 0.81434 0.72742 0.67645 0.91496 0.91824 0.86999 0.22260 0.22017 0.13402 1.17452 0.81406 0.78879 0.25252 0.89213 0.74789 0.85094 0.10353 0.16804 0.05920 1.17439 0.81407 0.74764 0.65103 0.90002 0.97753 0.72515 0.12792 0.20019 0.06835 1.17446 0.81407 0.77721 0.28345 0.76311 0.82141 0.94701 -0.02840 0.18770 -0.14730 1.17432 0.81418 0.74891 0.52310 0.90229 0.80422 0.93138 -0.00686 0.26873 0.16248 1.17435 0.81413 0.75063 0.54457 0.92642 0.79247 0.90825 0.10689 0.24369 0.10377 1.17438 0.81407 0.75210 0.53956 0.92643 0.77495 0.91230 0.09395 0.22280 -0.00375 1.17439 0.81411 0.75544 0.51306 0.90102 0.77240 0.93974 -0.03957 0.21935 0.13279 1.17448 0.81403 0.74785 0.64643 0.76157 0.84676 0.93225 -0.03794 0.24245 -0.00881 0.51252 0.25901 0.51775 0.28521 0.51689 0.25634 0.51294 0.29532 0.51780 0.27544 0.51291 0.29821 0.51294 0.24983 0.51031 0.24534 0.51242 0.28220 0.50925 0.26493 0.50932 0.28205 0.51285 0.28272 0.50906 0.26265 0.50941 0.28253 0.48590 0.17194 0.50816 0.24523 0.50845 0.24627 0.51490 0.22638 0.51123 0.23815 0.51118 0.23280 0.51119 0.23084 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 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.059043 -0.317535 -0.268047 -0.106195 -0.340830 -0.340348 -0.334240 -0.326691 -0.396262 -0.670467 -0.672447 0.148380 -0.386294 0.407277 -0.322742 -0.365155 -0.206794 -0.182738 -0.119068 0.228471 0.197037 0.226769 0.191743 0.206760 0.188884 0.237232 0.244353 0.205378 0.225820 0.208627 0.204430 0.228290 0.208067 0.342164 0.246613 0.245278 0.258720 0.250616 0.256020 0.257969 0.00000 -4.55761278e-01 1.78595832e-01 -7.40096821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1584 0.4539 -1.8811 2.2554 -131.1833 -123.6413 -123.7072 -3.7077 11.2703 1.8803 -5.0060 2.5360 2.4701 -3.7077 11.2703 1.8803 -237.4095 -45.1957 -5.9167 -34.5357 7.5486 65.2065 7.8391 -17.4360 16.3056 11.2456 -16010.3977 -358.5038 -1641.8857 -14.8406 1055.0108 129.9367 79.0498 723.0596 88.0626 -2654.3262 -2701.1266 -325.7832 52.4668 264.9929 26.1641 0 -1264.9460912 4.41E-9 2.286E-5 -3.7218617,1.885433,1.8364287,-2.756563,8.3791773,1.397978 C01 [X(C14H21Cl1N2O2)] -0.4557613 0.1785958 -0.7400968 @ -0.000031414 -0.000002862 0.000012856 0.000022759 0.000008450 0.000056420 -0.000014051 -0.000003037 0.000056962 -0.000017845 -0.000013951 0.000051359 0.000046869 -0.000029982 0.000058789 0.000025298 0.000012660 -0.000018651 0.000008886 0.000012723 -0.000010848 -0.000007987 0.000004286 -0.000015704 -0.000033429 0.000012987 -0.000030778 -0.000010166 -0.000000145 -0.000015768 -0.000000314 -0.000005792 -0.000003242 0.000022418 -0.000006513 -0.000132104 0.000009114 -0.000015109 -0.000025562 -0.000082954 -0.000004893 -0.000025784 0.000058073 0.000004685 0.000009241 -0.000002508 0.000003524 0.000008155 -0.000043909 -0.000004115 0.000023909 0.000007091 0.000003573 0.000020391 0.000050402 0.000000964 -0.000044590 -0.000006634 -0.000017006 0.000006280 0.000006382 0.000006880 0.000002469 0.000003506 -0.000013168 0.000000631 -0.000000838 -0.000004300 -0.000002638 -0.000002866 -0.000001162 0.000005526 0.000002094 0.000002850 0.000006815 0.000002990 0.000001508 0.000000774 0.000007555 0.000003879 0.000008783 -0.000002369 0.000002083 -0.000003710 0.000002641 0.000001710 -0.000004734 0.000003375 -0.000001350 0.000002460 -0.000003347 0.000010291 0.000003708 0.000002429 0.000002596 -0.000002241 -0.000004437 0.000000949 0.000000709 -0.000014719 0.000011917 -0.000005553 -0.000013019 0.000005829 0.000009989 0.000019497 0.000004923 0.000000419 -0.000012890 -0.000002840 -0.000003497 0.000000774 0.000004203 -0.000001689 0.000004191 -0.000001605 -0.000003237 -0.000000648 0.000004358 0.000003682 263.61499999999984 AuxInfo=1/0/N:10,11,7,8,17,18,15,16,9,6,13,19,14,12,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:40ClOO1NNCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s6;s7;s8;s3s5;s2s12;s2;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000028554 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:10,11,7,8,17,18,15,16,9,6,13,19,14,12,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:40ClOO1NNCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s6;s7;s8;s3s5;s2s12;s2;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16638.inp" -scrdir="/scratch/" chk=000028554-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 000028554 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000113 0.000037 0.060458 0.020198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.403934e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.2429463120 240 552 240 76 76 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 40 40 40 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 0 263.61499999999984 AuxInfo=1/0/N:10,11,7,8,17,18,15,16,9,6,13,19,14,12,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:40ClOO1NNCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s6;s7;s8;s3s5;s2s12;s2;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.030483 0.000000 9.331233 3.640557 0.000000 12.172250 6.301742 4.587301 0.000000 8.643317 2.632776 2.341697 3.804342 0.000000 10.716142 4.877225 3.579286 1.481123 2.514417 0.000000 12.947036 6.981690 4.483214 1.490490 4.465230 2.470655 0.000000 12.880395 7.247002 5.908318 1.486530 4.942537 2.486951 2.485025 0.000000 10.069828 4.091279 2.882876 2.493087 1.471512 1.551121 3.218374 3.755273 0.000000 14.247103 8.233706 5.637010 2.526253 5.633076 3.790155 1.540476 3.192754 4.262268 0.000000 12.739582 7.375780 6.716915 2.523799 5.249749 3.162998 3.819512 1.540624 4.149607 4.322821 0.000000 8.354609 2.458669 1.270224 4.604172 1.370907 3.346305 4.900822 5.825660 2.485730 6.118163 6.372983 0.000000 6.913514 1.471006 2.424644 6.014426 2.462678 4.650700 6.390161 7.124954 3.854108 7.645720 7.547649 1.534554 0.000000 4.627052 1.406655 4.861721 7.662607 4.035844 6.219576 8.365032 8.534535 5.486598 9.636337 8.583792 3.774105 2.468011 0.000000 4.114783 2.493360 5.266366 8.659861 5.023203 7.215470 9.194929 9.595086 6.494008 10.488410 9.785731 4.412291 2.895540 1.416186 0.000000 4.107915 2.387719 6.026866 8.195368 4.755701 6.781072 9.089259 8.913436 6.101436 10.330347 8.723217 4.838735 3.738553 1.416529 2.458304 0.000000 2.796019 3.762751 6.675796 9.987936 6.365293 8.530345 10.574837 10.859722 7.835223 11.878365 10.966254 5.821131 4.309275 2.445512 1.414367 2.830435 0.000000 2.796991 3.691888 7.287046 9.583583 6.152791 8.162072 10.478455 10.258108 7.509007 11.734205 10.025565 6.147242 4.913102 2.446655 2.838222 1.408175 2.457693 0.000000 1.824371 4.206590 7.545911 10.382398 6.823653 8.927885 11.136287 11.140744 8.257140 12.427922 11.057475 6.540549 5.122059 2.802684 2.434878 2.429840 1.405547 1.410807 0.000000 10.550966 4.783686 3.120322 2.167345 2.695887 1.115796 2.612823 3.059799 2.180531 4.120212 3.997263 3.088083 4.331143 6.084647 6.918603 6.803847 8.246894 8.146811 8.770610 0.000000 10.360345 4.800453 4.321718 2.120554 2.804392 1.105589 3.382650 2.521770 2.177727 4.629828 2.747055 3.814973 4.881582 6.042211 7.148980 6.401291 8.377364 7.745295 8.620457 1.784922 0.000000 12.368801 6.378115 3.533652 2.110996 3.912172 2.503388 1.105591 3.397978 2.825815 2.166820 4.624495 4.119651 5.625916 7.761810 8.492479 8.607054 9.894711 9.988648 10.550325 2.449076 3.580040 0.000000 13.265374 7.417674 4.864877 2.161120 5.066607 2.954453 1.119092 2.669316 3.992008 2.189811 4.183211 5.357871 6.767468 8.756107 9.512394 9.516898 10.875413 10.874760 11.476652 2.744566 3.741067 1.777732 0.000000 13.954852 8.248576 6.596699 2.102472 5.849069 3.401417 2.539415 1.105225 4.561126 2.750257 2.161478 6.664638 8.034516 9.563274 10.594598 9.980634 11.884277 11.335849 12.203359 3.890338 3.599165 3.614032 2.626576 0.000000 12.710296 7.253299 6.002375 2.164588 5.167882 2.710495 2.938145 1.119912 4.200844 3.899665 2.189853 5.923154 7.115264 8.476329 9.475527 8.872968 10.706517 10.172954 11.004169 2.928389 2.586552 3.773921 2.716238 1.781093 0.000000 10.300900 4.504207 3.856276 2.764389 2.115136 2.181519 3.719743 3.852626 1.103812 4.484540 3.873046 3.328411 4.540564 5.837375 6.968976 6.245310 8.246396 7.640657 8.520510 3.091147 2.484613 3.520831 4.618920 4.628179 4.494813 0.000000 10.654990 4.639404 2.532800 2.703643 2.089369 2.182278 2.911024 4.152668 1.103460 3.786831 4.779700 2.599620 4.095274 6.038732 6.894298 6.807439 8.277400 8.200961 8.833481 2.562290 3.087333 2.235268 3.772172 4.757595 4.665350 1.787803 0.000000 14.917305 8.953373 6.582645 2.826308 6.357696 4.263695 2.206128 2.952690 4.946707 1.105419 3.981563 6.966408 8.475441 10.345532 11.265487 10.945153 12.634848 12.345238 13.110490 4.670739 4.914000 3.103157 2.576939 2.177093 3.685931 5.046000 4.651104 0.000000 14.086534 8.075650 5.622442 2.783375 5.450574 3.941349 2.182176 3.632733 4.041734 1.103905 4.463086 6.023685 7.550951 9.480220 10.374552 10.131303 11.757448 11.538582 12.268586 4.467548 4.775100 2.508891 3.106552 3.323915 4.516457 4.058410 3.494597 1.785963 0.000000 14.847542 8.832612 5.894037 3.476831 6.288085 4.603069 2.187612 4.154834 5.013264 1.106088 5.381583 6.570757 8.088663 10.228052 10.971261 11.027012 12.377799 12.422329 13.025578 4.732610 5.522969 2.505645 2.508377 3.644642 4.711340 5.354515 4.371656 1.785006 1.796321 0.000000 11.729193 6.554490 6.390066 2.830593 4.667924 2.919999 4.281481 2.206320 3.802710 5.029086 1.105590 5.859418 6.886664 7.691649 8.935868 7.737039 10.061246 9.009645 10.078078 3.773270 2.178435 4.898814 4.668497 3.099263 2.575980 3.498315 4.637121 4.867928 5.098824 6.086078 0.000000 13.103956 7.670658 6.952157 2.775755 5.437089 3.577032 3.990617 2.181610 4.219915 4.170687 1.103916 6.620996 7.849939 8.906656 10.139886 9.026381 11.334186 10.345859 11.410336 4.552630 3.337631 4.755578 4.577740 2.501862 3.106421 3.710979 4.741544 3.817535 4.065298 5.266899 1.787068 0.000000 13.436583 8.273489 7.717673 3.474341 6.267726 4.139556 4.630078 2.188692 5.225907 5.034101 1.106143 7.372678 8.496930 9.424757 10.634221 9.487313 11.769874 10.740960 11.802364 4.853908 3.631174 5.529747 4.813681 2.500962 2.509138 4.964167 5.862521 4.494575 5.277305 6.043245 1.783725 1.796748 0.000000 7.935902 2.118924 3.222569 4.400065 1.023273 3.072017 5.271840 5.352233 2.181620 6.428081 5.397488 2.050646 2.548940 3.434574 4.611892 3.924171 5.859857 5.332329 6.139189 3.359004 2.999395 4.834553 5.860833 6.336248 5.548108 2.439097 2.989501 7.063383 6.210691 7.162760 4.642754 5.596072 6.361467 0.000000 6.888079 2.131018 2.727688 6.746335 3.172136 5.472874 7.001069 7.959366 4.480122 8.142921 8.398993 2.157096 1.107511 2.779932 2.868097 4.098236 4.219696 5.133570 5.163581 5.193590 5.808503 6.134743 7.443749 8.815861 8.030806 5.096247 4.520254 9.045832 7.959002 8.507696 7.778738 8.604784 9.390946 3.309720 0.000000 6.877835 2.130589 2.718111 6.362938 3.188398 4.981885 6.647975 7.384960 4.485606 8.000970 7.923918 2.157033 1.107321 2.775581 2.862865 4.092817 4.212331 5.126106 5.155041 4.434531 5.188072 5.900921 6.848293 8.290835 7.213253 5.299644 4.722323 8.811784 8.048478 8.379072 7.274428 8.353603 8.808061 3.323105 1.802165 0.000000 4.962177 2.786149 4.737031 8.552748 4.987272 7.144562 8.914858 9.574900 6.423404 10.200494 9.931030 4.108058 2.592257 2.195720 1.093442 3.457752 2.166175 3.931523 3.419674 6.730788 7.229982 8.129552 9.189197 10.521735 9.443132 7.026421 6.670993 11.037946 10.124849 10.583169 9.164963 10.291109 10.813441 4.795687 2.371879 2.369919 0.000000 4.977409 2.575641 6.099071 7.655135 4.452195 6.301310 8.677913 8.283546 5.654685 9.867662 7.944214 4.844990 4.043834 2.171715 3.442496 1.093923 3.924236 2.180496 3.429439 6.477873 5.813805 8.298025 9.156052 9.355817 8.300780 5.647820 6.466993 10.408450 9.635342 10.643299 6.927961 8.209285 8.680120 3.498834 4.533274 4.529371 4.355724 0.000000 2.926587 4.664383 7.220832 10.805424 7.196999 9.354281 11.293382 11.713532 8.666386 12.602417 11.904122 6.503966 4.969500 3.439139 2.179429 3.924139 1.093726 3.446767 2.174855 8.988626 9.264834 10.560990 11.550412 12.717610 11.528365 9.142206 9.026425 13.396961 12.507025 13.033915 11.026387 12.288445 12.714679 6.782540 4.748474 4.741474 2.492438 5.017959 0.000000 2.926492 4.563941 8.200573 10.138364 6.863488 8.755074 11.134564 10.712816 8.140846 12.362522 10.334972 7.015512 5.878182 3.441041 3.931756 2.177053 3.445975 1.093559 2.179746 8.826817 8.236141 10.717394 11.550466 11.800241 10.640746 8.159744 8.903354 12.911905 12.142480 13.109852 9.280978 10.636719 10.987642 5.964440 6.137822 6.130248 5.025007 2.521557 4.346116 0.000000 C14H21ClN2O2 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 0 263.61499999999984 AuxInfo=1/0/N:10,11,7,8,17,18,15,16,9,6,13,19,14,12,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:40ClOO1NNCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s6;s7;s8;s3s5;s2s12;s2;s14;s14;s15;s16;s1s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9150812 0.0845053 0.0788093 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= 12880 NPrTT= 64007 LenC2= 10138 LenP2D= 31474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.48D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 218 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1264.56379745364 -1264.50400971198 0.059787741661 -1264.76391067762 -0.259900965638 -1264.70984495434 0.054065723275 -1264.90752694657 -0.197681992225 -1264.94457499318 -0.037048046607 -1264.94539439244 -0.000819399268 -1264.94589503630 -0.000500643853 -1264.94596822402 -0.000073187726 -1264.94597361607 -0.000005392050 -1264.94604064588 -0.000067029805 -1264.94604050471 0.000000141166 -1264.94604076969 -0.000000264979 -1264.94604090900 -0.000000139315 -1264.94604095571 -0.000000046709 -1264.94604095798 -0.000000002264 -1264.94604095801 -0.000000000030 -1264.94604095807 -0.000000000061 -1264.94604096 18 1.259638562672e+03 -5.838569860263e+03 1.878742310321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391490. IVT= 195190 IEndB= 195190 NGot= 4160749568 MDV= 3742356719 LenX= 3742356719 LenY= 3742298678 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208156. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.43D+02 1.09D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.14D+02 2.59D+00. 120 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 6.01D-01 1.42D-01. 120 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 6.47D-04 3.75D-03. 71 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.61D-07 3.81D-05. 8 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.31D-11 4.03D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.50D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 561 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.631 -10.982 178.117 7.795 14.287 113.733 390.053 -22.056 335.896 18.012 47.408 188.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1943.900S Wed May 3 21:47:46 2017 -100.70629 -18.81724 -18.73642 -14.02994 -13.98439 -10.00729 -9.98786 -9.97637 -9.97210 -9.93326 -9.93280 -9.93116 -9.93076 -9.92818 -9.91941 -9.91761 -9.91393 -9.88319 -9.87843 -9.18529 -7.01110 -6.99725 -6.99702 -0.99362 -0.94809 -0.85059 -0.83059 -0.81678 -0.76910 -0.71311 -0.70309 -0.68423 -0.68193 -0.65473 -0.63432 -0.58447 -0.57283 -0.55653 -0.55273 -0.53161 -0.50601 -0.50402 -0.47945 -0.44968 -0.44761 -0.43870 -0.42950 -0.42719 -0.41654 -0.40593 -0.39862 -0.39195 -0.38351 -0.37421 -0.37158 -0.36021 -0.35487 -0.34805 -0.34398 -0.34071 -0.33217 -0.32898 -0.31627 -0.31515 -0.31025 -0.30686 -0.30411 -0.28916 -0.28532 -0.27273 -0.27165 -0.25079 -0.22237 -0.21027 -0.20829 -0.15852 -0.06200 -0.04660 -0.02471 -0.01907 0.02784 0.06787 0.07914 0.08167 0.08626 0.08677 0.09016 0.09881 0.10864 0.11237 0.12016 0.12654 0.12919 0.13406 0.13900 0.14383 0.14572 0.14888 0.16099 0.16563 0.16901 0.17453 0.17866 0.18303 0.18787 0.18895 0.19346 0.19431 0.19808 0.20550 0.20870 0.21725 0.21847 0.23023 0.24213 0.24473 0.26156 0.26627 0.27492 0.27806 0.27939 0.27986 0.29465 0.30392 0.30909 0.31351 0.31710 0.32237 0.33125 0.33622 0.34037 0.34616 0.34703 0.35890 0.36992 0.37188 0.37941 0.38321 0.38651 0.39246 0.40111 0.40647 0.41073 0.41414 0.41853 0.42639 0.43793 0.44271 0.45405 0.46157 0.47418 0.48182 0.48706 0.49526 0.50081 0.52149 0.53874 0.56806 0.58421 0.60013 0.60967 0.61815 0.62119 0.62893 0.67447 0.68255 0.68596 0.72467 0.75315 0.75819 0.77665 0.80137 0.82053 0.83611 0.84981 0.85228 0.86024 0.86604 0.88803 0.89805 0.90446 0.91242 0.92628 0.93470 0.93913 0.96319 0.96991 0.97402 0.99941 1.01741 1.03713 1.05433 1.06697 1.07215 1.07633 1.08946 1.09300 1.09554 1.10581 1.11949 1.13901 1.15105 1.15970 1.19546 1.20503 1.23331 1.26432 1.27972 1.33107 1.33639 1.37251 1.38195 1.44860 1.47348 1.52982 1.68609 1.78786 5.87165 5.90259 5.90621 8.80000 22.24509 22.42540 22.48946 22.49756 22.54111 22.54855 22.55858 22.58335 22.60025 22.62792 22.64402 22.65309 22.66694 22.75069 31.48106 31.54306 41.53676 41.56014 217.70138 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 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.059082 -0.317474 -0.268026 -0.106197 -0.340804 -0.340298 -0.334291 -0.326722 -0.396237 -0.670489 -0.672485 0.148336 -0.386502 0.407238 -0.322575 -0.365219 -0.206877 -0.182765 -0.119003 0.228487 0.197021 0.226785 0.191749 0.206774 0.188895 0.237218 0.244344 0.205395 0.225824 0.208637 0.204429 0.228310 0.208074 0.342214 0.246666 0.245331 0.258707 0.250619 0.256024 0.257969 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 Cl O O N N C C C C C C C C C C C C C C -0.059082 -0.317474 -0.268026 -0.106197 0.001410 0.085209 0.084243 0.068947 0.085325 -0.030633 -0.031673 0.148336 0.105495 0.407238 -0.063868 -0.114600 0.049147 0.075204 -0.119003 0.00000 3.76248354e-01 8.01935680e-01 -5.27738713e-02 2.65631418e+02 -1.09822172e+01 1.78117183e+02 7.79466497e+00 1.42870977e+01 1.13732636e+02 -4.6430 -0.6148 0.0004 0.0010 0.0014 5.5835 10.3414 21.1304 25.3656 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2811 20.9287 24.9954 48.1200 49.4572 58.1498 74.7817 80.9241 90.5416 126.6821 139.5147 153.6996 183.8410 210.8785 239.8681 257.7577 264.8831 283.9637 299.7914 316.1712 320.2455 377.7483 399.2358 414.8768 420.2430 448.1103 476.0053 497.1015 511.1075 592.9185 620.2274 625.3615 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