Gaussian 09 GINC-KIMIK2024 CBGUSER 000297181 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:12,11,15,16,17,18,9,10,8,14,7,19,13,6,5,2,3,4,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,13.3,16.1,17.1,18.1/rA:34OO1O1O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s7s8;s6;s7;s10s11;s1s2;s13;s14;s14;s15;s16;s5s17s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21724.inp" -scrdir="/scratch/" chk=000297181.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000297181 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 6 13 13 5 5 19 7 8 10 9 11 20 9 21 22 23 24 12 25 26 12 27 28 29 30 14 15 16 17 31 18 32 19 33 19 34 1.457 1.3699 1.2086 1.2191 1.2193 1.4873 1.5636 1.5426 1.5226 1.5534 1.5293 1.0991 1.5489 1.0956 1.096 1.095 1.0954 1.5417 1.1057 1.1037 1.5465 1.1025 1.1047 1.102 1.1045 1.4946 1.4036 1.4018 1.3955 1.0959 1.3962 1.0955 1.402 1.0961 1.4017 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 1 1 1 7 7 8 6 6 6 9 9 11 6 6 6 9 9 21 7 7 7 8 8 23 6 6 6 12 12 25 7 7 7 12 12 27 10 10 10 11 11 29 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 5 5 17 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 4 19 19 7 8 10 8 10 10 9 11 20 11 20 20 9 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 2 14 14 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 17 18 18 119.6133 125.0931 117.4675 117.4394 108.4793 113.4136 112.0243 90.8038 109.3665 120.1282 88.6016 106.1529 115.45 117.1158 113.9548 113.0724 89.5286 114.8739 114.3698 115.2912 114.7917 107.4731 90.9564 114.1224 114.6129 114.4387 114.2092 107.9803 105.2374 110.3889 112.0852 111.0236 112.3038 105.9024 107.0686 111.7222 110.2394 111.2192 110.3591 106.2743 107.7719 111.1353 110.1501 111.1345 110.1908 106.4783 123.1127 109.9519 126.9354 117.8229 121.3292 120.8479 119.7766 119.6899 120.5335 119.7445 119.7232 120.5324 118.93 120.9987 120.0714 118.9805 120.9822 120.0372 119.1458 119.1337 121.7205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 3 3 4 4 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 1 1 1 7 7 7 8 8 8 6 6 6 11 11 11 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 1 1 2 2 13 13 16 16 13 13 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 34 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 13 13 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 8 10 2 14 17 18 17 18 9 11 20 9 11 20 9 11 20 9 21 22 9 21 22 9 21 22 12 25 26 12 25 26 12 25 26 8 23 24 8 23 24 8 23 24 12 27 28 12 27 28 12 27 28 7 23 24 7 23 24 7 23 24 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 15 16 15 16 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 5 18 5 18 5 17 5 17 -170.3363 -71.0812 68.8433 -0.5684 179.467 -0.062 179.9352 179.9389 -0.0639 117.5679 -124.5538 1.5809 2.4997 120.3779 -113.4873 -119.9817 -2.1034 124.0313 -113.086 129.0675 4.0835 -2.5063 -120.3527 114.6633 110.5469 -7.2995 -132.2835 134.5106 14.6482 -103.1442 14.2053 -105.6571 136.5505 -88.5731 151.5645 33.7721 -2.4897 -119.9312 114.8175 -109.9562 132.6023 7.351 114.8665 -2.5751 -127.8263 -10.9362 -132.9335 109.136 85.9427 -36.0546 -153.9851 -138.5009 99.5018 -18.4287 2.5229 119.6881 -115.1365 119.9967 -122.8381 2.3373 -114.2675 2.8977 128.0731 -20.9964 -142.9911 99.2478 98.4445 -23.5501 -141.3113 -143.2004 94.8049 -22.9562 20.0976 142.0928 -100.1209 142.4096 -95.5953 22.191 -99.898 22.0972 139.8835 -179.01 1.0258 1.0271 -178.9371 -179.9774 0.0046 -0.0131 179.969 179.971 -0.0364 0.0079 -179.9995 0.0086 -179.9982 -179.9733 0.0199 0.0016 179.9978 -179.9909 0.0053 179.998 0.0009 0.0047 -179.9924 179.9968 -0.006 0.0006 179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8955 LenP2D= 29154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.63D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00355 0.00537 0.00826 0.01048 0.01224 0.01604 0.01706 0.02050 0.02074 0.02088 0.02100 0.02104 0.02113 0.02117 0.02133 0.02534 0.02728 0.02934 0.03137 0.03908 0.04253 0.04519 0.04817 0.04912 0.05084 0.05173 0.05356 0.05630 0.05744 0.05872 0.06016 0.06281 0.06648 0.06909 0.06960 0.07078 0.07847 0.08241 0.08590 0.08813 0.09301 0.09990 0.10970 0.15831 0.16000 0.16001 0.16003 0.16188 0.16788 0.21970 0.22004 0.22804 0.23922 0.24406 0.24994 0.24997 0.25000 0.25006 0.25149 0.25269 0.25715 0.26392 0.26666 0.27522 0.27876 0.28258 0.30064 0.32784 0.33067 0.33178 0.33295 0.33314 0.33430 0.33486 0.33770 0.34065 0.34098 0.34130 0.34141 0.34183 0.34232 0.34242 0.34288 0.34903 0.36781 0.41481 0.41874 0.45222 0.45475 0.45678 0.46972 0.51677 0.73674 0.95719 1.00093 RFO step: Lambda=-3.75146939D-07. 1 2 3 0.00113263 0.00000110 0.00000000 0.00000078 0.00000050 0.00000050 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 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 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 2.82642 2.62682 2.37390 2.43837 2.43882 2.81190 2.97149 2.95302 2.92113 2.97746 2.91705 2.08228 2.96733 2.08141 2.08368 2.08171 2.08520 2.93819 2.09257 2.08253 2.94140 2.08834 2.09271 2.08612 2.09167 2.83457 2.68182 2.68208 2.65782 2.06804 2.65978 2.06477 2.66931 2.06511 2.66882 2.06512 2.04637 2.16722 2.05805 2.05792 1.95781 2.00626 1.95233 1.58133 1.86390 2.06211 1.55122 1.85453 2.00029 2.03165 1.98287 1.99444 1.56071 2.01041 1.96340 2.04574 1.97365 1.89450 1.57445 2.00974 1.97278 2.01164 1.98704 1.89514 1.82566 1.88983 1.96293 1.91106 1.98700 1.88493 1.81331 1.96292 1.92130 1.96866 1.91795 1.87958 1.81755 1.95752 1.92525 1.96893 1.92457 1.87077 2.16526 1.95079 2.16713 2.05750 2.12847 2.09720 2.10015 2.06888 2.11415 2.09656 2.08019 2.10644 2.06680 2.12939 2.08699 2.06958 2.12849 2.08511 2.07413 2.07299 2.13607 -2.93258 -1.15822 1.25658 -0.00481 3.13455 0.00510 -3.13713 -3.13711 0.00384 2.17283 -2.06425 0.15573 0.12422 2.17033 -1.89288 -1.96557 0.08054 2.30052 -2.13019 2.05789 -0.12575 -0.12463 -2.21974 1.87980 1.78601 -0.30910 -2.49275 2.47339 0.43666 -1.64479 0.32519 -1.71155 2.49019 -1.42046 2.82599 0.74454 -0.12361 -2.18722 1.90379 -2.00213 2.21744 0.02528 1.90945 -0.15416 -2.34633 -0.45318 -2.58756 1.59969 1.23995 -0.89444 -2.99037 -2.67664 1.47216 -0.62378 0.12437 2.18632 -1.89024 2.18831 -2.03293 0.17370 -1.87064 0.19131 2.39793 -0.60821 -2.74265 1.45661 1.41382 -0.72062 -2.80455 -2.75771 1.39103 -0.69290 0.65831 2.78521 -1.40697 2.78888 -1.36740 0.72360 -1.39688 0.73003 2.82103 -3.12622 0.01908 0.01314 -3.12476 -3.13890 0.00235 -0.00094 3.14031 3.13751 -0.00294 -0.00030 -3.14075 0.00134 -3.14057 -3.13991 0.00137 0.00108 -3.14035 3.14151 0.00008 3.14038 -0.00054 -0.00090 3.14136 3.14159 -0.00067 -0.00016 3.14077 0.00015 -0.00003 0.00011 0.00023 0.00022 -0.00012 -0.00004 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00004 0.00003 0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00003 -0.00005 -0.00002 -0.00001 0.00001 0.00003 0.00004 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 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0.00012 0.00123 0.00098 0.00136 -0.00038 0.00002 -0.00056 -0.00054 0.00022 0.00024 0.00024 0.00077 0.00104 0.00084 0.00137 0.00164 0.00022 0.00075 0.00102 -0.00038 -0.00063 -0.00109 -0.00083 -0.00107 -0.00154 -0.00059 -0.00083 -0.00130 -0.00154 -0.00182 -0.00153 -0.00118 -0.00146 -0.00118 -0.00164 -0.00191 -0.00163 -0.00082 -0.00089 -0.00103 -0.00121 -0.00129 -0.00142 -0.00150 -0.00157 -0.00171 0.00002 0.00024 0.00002 0.00027 0.00049 0.00027 0.00019 0.00040 0.00019 0.00081 0.00097 0.00075 0.00119 0.00135 0.00113 0.00152 0.00168 0.00146 0.00121 0.00116 0.00116 0.00121 0.00116 0.00117 0.00128 0.00123 0.00123 -0.00080 -0.00068 -0.00080 -0.00078 -0.00066 -0.00078 -0.00084 -0.00072 -0.00083 -0.00228 -0.00263 -0.00187 -0.00222 -0.00041 -0.00028 -0.00007 0.00007 0.00049 0.00050 0.00013 0.00014 -0.00004 -0.00003 -0.00018 -0.00017 -0.00008 -0.00009 -0.00009 -0.00010 0.00012 0.00009 0.00010 0.00008 -0.00005 -0.00003 -0.00005 -0.00002 2.82699 2.62684 2.37413 2.43878 2.43923 2.81151 2.97108 2.95296 2.92128 2.97742 2.91688 2.08230 2.96755 2.08131 2.08369 2.08168 2.08517 2.93828 2.09249 2.08246 2.94157 2.08833 2.09264 2.08609 2.09164 2.83438 2.68182 2.68210 2.65777 2.06805 2.65975 2.06478 2.66934 2.06510 2.66883 2.06511 2.04610 2.16703 2.05816 2.05800 1.95743 2.00571 1.95248 1.58153 1.86392 2.06262 1.55113 1.85486 1.99982 2.03215 1.98227 1.99470 1.56042 2.01083 1.96295 2.04600 1.97320 1.89486 1.57443 2.00988 1.97288 2.01168 1.98684 1.89509 1.82584 1.88967 1.96279 1.91129 1.98698 1.88486 1.81327 1.96306 1.92134 1.96844 1.91795 1.87965 1.81781 1.95752 1.92518 1.96884 1.92444 1.87079 2.16506 1.95099 2.16713 2.05754 2.12838 2.09725 2.10014 2.06874 2.11430 2.09656 2.08012 2.10650 2.06674 2.12952 2.08693 2.06949 2.12865 2.08505 2.07408 2.07292 2.13619 -2.93135 -1.15723 1.25794 -0.00519 3.13456 0.00454 -3.13767 -3.13689 0.00408 2.17307 -2.06347 0.15677 0.12506 2.17170 -1.89124 -1.96535 0.08129 2.30153 -2.13057 2.05726 -0.12685 -0.12546 -2.22081 1.87827 1.78542 -0.30994 -2.49404 2.47186 0.43484 -1.64632 0.32401 -1.71301 2.48902 -1.42209 2.82408 0.74291 -0.12443 -2.18812 1.90276 -2.00334 2.21616 0.02385 1.90795 -0.15573 -2.34804 -0.45316 -2.58732 1.59971 1.24021 -0.89395 -2.99011 -2.67645 1.47257 -0.62359 0.12518 2.18729 -1.88949 2.18950 -2.03158 0.17483 -1.86912 0.19299 2.39939 -0.60700 -2.74149 1.45777 1.41503 -0.71946 -2.80338 -2.75644 1.39226 -0.69167 0.65750 2.78452 -1.40777 2.78810 -1.36806 0.72282 -1.39771 0.72931 2.82020 -3.12849 0.01645 0.01126 -3.12698 -3.13931 0.00208 -0.00101 3.14038 3.13800 -0.00244 -0.00017 -3.14061 0.00129 -3.14060 -3.14009 0.00120 0.00100 -3.14044 3.14142 -0.00002 3.14050 -0.00044 -0.00080 3.14144 3.14153 -0.00070 -0.00020 3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000030 0.004373 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.490109e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 6 13 13 5 5 19 7 8 10 9 11 20 9 21 22 23 24 12 25 26 12 27 28 29 30 14 15 16 17 31 18 32 19 33 19 34 1.4957 1.3901 1.2562 1.2903 1.2906 1.488 1.5724 1.5627 1.5458 1.5756 1.5436 1.1019 1.5702 1.1014 1.1026 1.1016 1.1034 1.5548 1.1073 1.102 1.5565 1.1051 1.1074 1.1039 1.1069 1.5 1.4192 1.4193 1.4065 1.0944 1.4075 1.0926 1.4125 1.0928 1.4123 1.0928 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 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 6 3 3 4 1 1 1 7 7 8 6 6 6 9 9 11 6 6 6 9 9 21 7 7 7 8 8 23 6 6 6 12 12 25 7 7 7 12 12 27 10 10 10 11 11 29 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 5 5 17 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 4 19 19 7 8 10 8 10 10 9 11 20 11 20 20 9 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 2 14 14 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 17 18 18 117.2481 124.1726 117.9174 117.91 112.174 114.95 111.8601 90.6036 106.7934 118.1501 88.8784 106.2567 114.608 116.4052 113.61 114.2728 89.4221 115.1881 112.4943 117.2121 113.0818 108.5467 90.2096 115.1497 113.0319 115.2583 113.849 108.5834 104.6029 108.2793 112.4678 109.4957 113.8467 107.9984 103.8952 112.4671 110.0821 112.7961 109.8906 107.692 104.1382 112.1575 110.3087 112.8116 110.27 107.187 124.0602 111.7721 124.1676 117.8861 121.9526 120.161 120.3299 118.5383 121.1318 120.1241 119.186 120.6899 118.419 122.005 119.576 118.5782 121.9536 119.4682 118.8388 118.7733 122.3878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 3 3 4 4 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 1 1 1 7 7 7 8 8 8 6 6 6 11 11 11 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 1 1 2 2 13 13 16 16 13 13 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 13 13 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 8 10 2 14 17 18 17 18 9 11 20 9 11 20 9 11 20 9 21 22 9 21 22 9 21 22 12 25 26 12 25 26 12 25 26 8 23 24 8 23 24 8 23 24 12 27 28 12 27 28 12 27 28 7 23 24 7 23 24 7 23 24 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 15 16 15 16 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 5 18 5 18 5 17 5 -168.0244 -66.3608 71.9969 -0.2756 179.5963 0.2924 -179.7446 -179.7429 0.2201 124.4938 -118.2727 8.9225 7.1173 124.3508 -108.454 -112.6188 4.6146 131.8098 -122.0507 117.9084 -7.2051 -7.1407 -127.1816 107.7048 102.3307 -17.7102 -142.8238 141.715 25.0186 -94.2396 18.632 -98.0643 142.6775 -81.3862 161.9174 42.6592 -7.0825 -125.3187 109.0793 -114.7136 127.0502 1.4482 109.4035 -8.8328 -134.4348 -25.9651 -148.2561 91.6554 71.0436 -51.2474 -171.3359 -153.3602 84.3487 -35.7397 7.126 125.2668 -108.3029 125.381 -116.4781 9.9522 -107.1798 10.961 137.3913 -34.8476 -157.1421 83.4576 81.0058 -41.2887 -160.689 -158.0054 79.7001 -39.7002 37.7181 159.5806 -80.6136 159.7912 -78.3463 41.4594 -80.0351 41.8274 161.6331 -179.1191 1.093 0.7526 -179.0353 -179.8458 0.1347 -0.0539 179.9266 179.766 -0.1684 -0.0172 -179.9516 0.0767 -179.9415 -179.9033 0.0785 0.0621 -179.9289 179.9955 0.0044 179.9307 -0.0309 -0.0515 179.9869 179.9997 -0.0386 -0.009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:12,11,15,16,17,18,9,10,8,14,7,19,13,6,5,2,3,4,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,13.3,16.1,17.1,18.1/rA:34OO1O1O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s7s8;s6;s7;s10s11;s1s2;s13;s14;s14;s15;s16;s5s17s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268531 0.000000 7.201432 7.011134 0.000000 6.821767 7.322115 2.163880 0.000000 6.377848 6.530549 1.219147 1.219342 0.000000 1.457017 2.761874 8.636922 8.270593 7.832990 0.000000 2.451940 4.274017 9.455474 8.755833 8.518762 1.563616 0.000000 2.507745 3.145217 9.274160 9.027374 8.536237 1.542609 2.211834 0.000000 3.202759 4.525414 10.080555 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8.442199 7.945378 0.000000 2.546551 4.330547 9.767068 9.099067 8.794953 1.572445 0.000000 2.578920 3.101214 9.415941 9.230274 8.658301 1.562672 2.228521 0.000000 3.362577 4.551007 10.449517 9.966202 9.565231 2.204115 1.575604 1.570246 0.000000 2.519572 3.140991 9.377118 9.148105 8.599002 1.545793 2.503319 2.666584 3.227659 0.000000 3.557956 5.182105 10.713076 9.999947 9.730564 2.492867 1.543636 3.366831 2.651147 2.454083 0.000000 3.700411 4.641786 10.789214 10.376051 9.936597 2.453335 2.441226 3.270636 3.121510 1.554824 1.556523 0.000000 1.390055 1.256214 6.478977 6.496517 5.782663 2.464363 3.820611 3.149880 4.348197 3.133843 4.775196 4.582137 0.000000 2.393532 2.438146 5.019458 5.018084 4.283400 3.786326 4.921261 4.504500 5.578243 4.467283 5.895889 5.880852 1.499990 0.000000 3.695519 2.877342 4.180788 4.803761 3.780429 4.959665 6.226658 5.493790 6.738411 5.488290 7.182567 6.989523 2.501050 1.419157 0.000000 2.768158 3.711489 4.806229 4.180398 3.781952 4.261833 5.018673 5.141392 5.894396 5.059440 5.974755 6.283273 2.552980 1.419296 2.460164 0.000000 4.844615 4.283290 2.775166 3.653192 2.497406 6.213936 7.364590 6.790814 7.952182 6.770301 8.324420 8.241694 3.803254 2.451121 1.406460 2.842517 0.000000 4.175640 4.886009 3.652221 2.773598 2.496341 5.669062 6.369576 6.507650 7.246843 6.425169 7.301143 7.648070 3.837209 2.449609 2.838727 1.407495 2.475263 0.000000 5.006764 5.086186 2.382635 2.382742 1.487994 6.482464 7.398635 7.198158 8.146365 7.143699 8.349603 8.502739 4.294745 2.795407 2.421648 2.424317 1.412539 1.412280 0.000000 2.630313 4.758361 9.390457 8.508892 8.336699 2.264896 1.101896 2.937624 2.255524 3.363087 2.235045 3.409413 3.991908 4.807987 6.186377 4.609898 7.178692 5.866024 7.016745 0.000000 3.344518 3.161011 9.925225 9.947602 9.271180 2.262772 3.090995 1.101433 2.293600 2.807923 3.908773 3.391431 3.609201 5.050614 5.851914 5.892021 7.215081 7.248272 7.797168 3.946819 0.000000 2.641248 2.988729 8.811847 8.683475 8.089643 2.230740 2.913557 1.102636 2.244784 3.531698 4.266660 4.314271 2.965620 4.123391 5.021715 4.770873 6.252764 6.052404 6.667424 3.295674 1.789289 0.000000 3.913346 5.194181 10.619528 10.041659 9.709134 3.054620 2.274049 2.270541 1.101591 4.262109 3.467196 4.173709 4.889936 5.958138 7.117066 6.142490 8.243894 7.414166 8.348407 2.489913 3.048604 2.480088 0.000000 4.259765 5.231992 11.453971 11.011444 10.589854 2.907447 2.249562 2.254857 1.103439 3.489778 2.718863 2.970155 5.195685 6.516295 7.637180 6.898551 8.900213 8.271661 9.153253 3.079292 2.526137 3.090371 1.790482 0.000000 2.527807 3.293642 8.842792 8.550889 8.044393 2.165511 3.053891 3.560494 4.103839 1.107340 2.861172 2.189264 3.070762 4.155104 5.175866 4.624338 6.353207 5.909144 6.638860 3.663895 3.814023 4.272112 5.067090 4.466898 0.000000 3.089148 2.834600 9.494988 9.526521 8.845125 2.214943 3.406470 2.860841 3.756227 1.102025 3.432568 2.239957 3.261854 4.664919 5.452144 5.516116 6.799925 6.851453 7.379642 4.314981 2.594384 3.672050 4.799079 3.905410 1.787399 0.000000 4.558122 6.164924 11.731356 10.942662 10.723000 3.425385 2.215374 3.973125 2.888121 3.432917 1.105104 2.230908 5.796369 6.925606 8.224671 6.956371 9.364512 8.265844 9.356857 2.775078 4.457016 4.879214 3.535866 2.643225 3.921434 4.305592 0.000000 3.683631 5.509902 10.434658 9.573375 9.400812 3.006688 2.187034 4.180566 3.586622 2.857376 1.107416 2.195914 4.929034 5.847555 7.168795 5.732495 8.199071 6.969734 8.087237 2.458497 4.798784 4.975023 4.299739 3.794408 2.831735 3.923064 1.786465 0.000000 4.489883 5.332477 11.276435 10.855407 10.434310 3.416908 3.418466 4.343537 4.205739 2.220547 2.230198 1.103925 5.293984 6.512941 7.573900 6.884647 8.786202 8.195538 9.035263 4.277524 4.380350 5.376667 5.239031 3.970780 2.451556 2.744675 2.734167 2.473124 0.000000 4.322945 4.964742 11.496362 11.186238 10.689356 2.895552 2.855745 3.171890 2.953824 2.199375 2.200377 1.106863 5.106423 6.511402 7.551553 7.034542 8.866923 8.428361 9.227267 3.926645 3.028933 4.273989 4.006182 2.461880 3.088984 2.483840 2.477643 3.095519 1.779301 0.000000 4.031420 2.529012 4.860645 5.785897 4.676876 5.064739 6.477393 5.425201 6.820416 5.454565 7.398597 6.997490 2.668554 2.166930 1.094362 3.440812 2.183413 3.932691 3.426622 6.607749 5.578929 4.981385 7.269049 7.630358 5.256133 5.200248 8.433423 7.503854 7.575566 7.443982 0.000000 2.402646 4.017972 5.782096 4.850926 4.671195 3.798678 4.261713 4.791231 5.280641 4.680879 5.186757 5.710731 2.764381 2.172715 3.443759 1.092630 3.934962 2.178236 3.424191 3.715061 5.664730 4.537975 5.497511 6.283612 4.268084 5.329623 6.114383 4.879741 6.324739 6.504351 4.330456 0.000000 5.832781 4.967170 2.429369 3.973949 2.692897 7.144261 8.363500 7.636108 8.877448 7.631394 9.316093 9.138955 4.691056 3.454249 2.191246 3.934875 1.092810 3.453688 2.171016 8.224442 7.964188 7.068846 9.174510 9.800921 7.226712 7.549611 10.363763 9.216848 9.660550 9.723889 2.551457 5.027440 0.000000 4.843932 5.862082 3.970334 2.424765 2.689365 6.302095 6.784657 7.192765 7.749596 7.090642 7.668339 8.186494 4.740238 3.453022 3.931049 2.191653 3.452960 1.092815 2.169623 6.137331 8.018243 6.758011 7.838474 8.785251 6.534491 7.631850 8.573423 7.232190 8.704933 9.016212 5.025206 2.543547 4.335382 0.000000 1.1205894 0.1430935 0.1365437 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8889 LenP2D= 28868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.06D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.408063181661 -896.450303475173 -0.042240293511 -894.114527629249 2.335775845924 -896.674352904164 -2.559825274915 -896.801662182461 -0.127309278298 -896.632569578199 0.169092604262 -896.872632518895 -0.240062940696 -896.892772246882 -0.020139727987 -896.893833874829 -0.001061627946 -896.895620907047 -0.001787032219 -896.895670089803 -0.000049182756 -896.895675838830 -0.000005749027 -896.895775964958 -0.000100126128 -896.895732258134 0.000043706824 -896.895782167388 -0.000049909254 -896.895784760680 -0.000002593292 -896.895784831584 -0.000000070904 -896.895784861395 -0.000000029812 -896.895784874377 -0.000000012981 -896.895784876145 -0.000000001769 -896.895784876373 -0.000000000227 -896.895784876353 0.000000000020 -896.895784876 22 8.939058649972e+02 -4.863736804549e+03 1.688267654688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03905696e+00 -2.25800105e-01 -9.09205598e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 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 0.008883647 -0.016893726 -0.008342794 -0.016382535 0.062870438 0.030353013 0.065456274 0.064406086 0.030183367 0.016874714 -0.085307268 -0.042045528 -0.068727977 0.017421614 0.009881489 0.006421489 -0.004076408 -0.003563377 -0.003201244 0.002374407 -0.001544039 -0.003959294 0.005333109 0.009256295 -0.005096516 -0.008228645 0.007803102 -0.000997094 0.010270164 -0.002055231 -0.003087063 -0.007584652 -0.009363305 -0.010652934 0.005975541 -0.003457789 0.019845111 -0.047567531 -0.022989781 -0.009776068 0.007443665 0.003892301 0.000499519 0.008501820 0.004060418 -0.005033431 -0.010068045 -0.004735809 0.011382669 0.008041191 0.003694362 0.004726118 -0.011572225 -0.005817087 -0.006151454 0.001808334 0.001025333 0.002466572 0.000352307 0.000333408 -0.002171931 0.004020866 0.000432239 0.003766592 -0.000816856 0.001435256 0.001050921 -0.003987592 0.003082178 -0.005471020 0.000097056 -0.000773953 0.001006182 -0.003137742 -0.000131171 0.000288207 -0.000653959 0.000355264 -0.001704741 -0.001374328 0.000083713 0.001166310 0.000124232 -0.001062345 -0.001451927 0.001193468 -0.001207522 -0.000844613 0.000369125 0.000951219 -0.001199505 -0.001253157 -0.000603557 0.001518729 0.002138922 0.000978435 -0.000375718 -0.002146437 -0.001031654 0.000932009 0.001926230 0.000923551 0.085307268 0.018351998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -896.919440306752 -896.919481266691 -0.000040959939 -896.919582197506 -0.000100930814 -896.919580298307 0.000001899198 -896.919582401989 -0.000002103682 -896.919582742279 -0.000000340290 -896.919582894493 -0.000000152214 -896.919582933464 -0.000000038971 -896.919582937011 -0.000000003547 -896.919582937227 -0.000000000216 -896.919582937249 -0.000000000022 -896.919582937 11 8.927432302909e+02 -4.823260842635e+03 1.668821719245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.01324 0.00169 -0.00880 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 1.13238 0.85925 0.94555 0.92296 1.00861 1.18029 1.23215 0.22042 0.36516 0.44430 1.13253 0.85913 0.97462 0.86434 1.29210 1.05855 1.02386 0.41784 0.26809 0.34722 1.13277 0.85882 0.99213 0.93096 1.16013 1.07251 1.05170 0.33560 0.31102 0.35555 1.13277 0.85882 0.99205 0.93053 1.34927 0.93117 1.00419 0.43824 0.23525 0.33022 1.15967 0.83046 0.89545 0.64607 1.00239 0.94793 0.95664 0.17070 0.10730 0.25583 1.17460 0.81379 0.75404 0.47667 0.66066 0.90436 0.90666 -0.07451 -0.05707 0.00804 1.17437 0.81405 0.72681 0.61636 0.86211 0.88474 0.85505 0.10336 0.14645 0.06637 1.17431 0.81421 0.72926 0.62871 0.88981 0.90133 0.86272 0.16232 0.23141 0.10362 1.17431 0.81426 0.72560 0.62854 0.89902 0.88635 0.86094 0.15862 0.18261 0.15518 1.17429 0.81419 0.72473 0.65800 0.87410 0.90358 0.89079 0.11370 0.18858 0.17272 1.17432 0.81423 0.72611 0.62517 0.90246 0.86188 0.88981 0.21163 0.10269 0.15432 1.17432 0.81423 0.72374 0.63560 0.87516 0.85401 0.92038 0.11770 0.08490 0.24452 1.17458 0.81386 0.80277 0.23959 0.89429 0.80767 0.75663 0.06410 0.11844 0.15888 1.17438 0.81382 0.75632 0.50214 0.89619 0.89606 0.80464 -0.06782 -0.13932 0.12875 1.17439 0.81399 0.75448 0.57492 0.91481 0.91139 0.78091 0.02139 0.16817 0.20456 1.17439 0.81397 0.75383 0.58251 0.93954 0.89127 0.77628 0.07362 0.12163 0.19084 1.17438 0.81403 0.75475 0.56960 0.95143 0.88538 0.77903 0.12075 0.11819 0.18748 1.17438 0.81403 0.75507 0.55951 0.91812 0.90967 0.78769 0.06201 0.16252 0.20301 1.17443 0.81398 0.77211 0.36028 0.78067 0.92618 0.85561 -0.07486 -0.12446 0.12940 0.51614 0.21943 0.51403 0.23263 0.51167 0.27037 0.51580 0.25205 0.51451 0.25911 0.51068 0.27538 0.51237 0.22834 0.51349 0.25873 0.51369 0.27362 0.51442 0.25686 0.51511 0.26958 0.50801 0.21037 0.50991 0.20877 0.50593 0.20338 0.50610 0.20500 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 O O O O 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 -0.311067 -0.238288 -0.201186 -0.202503 0.027553 0.432761 -0.249673 -0.497688 -0.485425 -0.514678 -0.462605 -0.444553 0.169187 0.234853 -0.319008 -0.317879 -0.355008 -0.346012 0.386665 0.264437 0.253345 0.217962 0.232150 0.226382 0.213943 0.259299 0.227781 0.212688 0.228721 0.215305 0.281626 0.281318 0.290695 0.288902 0.00000 -2.25736493e+00 -2.82163706e-01 -1.11957309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7376 -0.7172 -0.2846 5.7893 -133.7630 -111.4566 -109.5881 7.5211 5.1661 -1.6832 -15.4938 6.8127 8.6811 7.5211 5.1661 -1.6832 -258.5499 -6.6582 2.3482 14.1136 31.3117 21.7473 9.9979 -1.6975 0.4947 1.7039 -10034.6217 -794.9141 -615.6791 124.0683 147.0718 21.7910 -81.8785 30.8210 -90.5097 -1596.7857 -1521.9693 -233.7086 -68.9612 31.0962 3.6332 0 -896.9195829 8.551E-9 6.856E-5 -11.5192628,5.0650493,6.4542135,5.5917711,3.8408668,-1.2514548 C01 [X(C14H15N1O4)] -2.2573649 -0.2821637 -0.1119573 @ 0.000154856 -0.000050936 0.000006239 -0.000046647 0.000089534 0.000047547 0.000171128 0.000146682 0.000042252 0.000076470 -0.000175653 -0.000123148 -0.000362881 0.000033775 0.000124306 -0.000276079 0.000055031 -0.000019392 -0.000007008 0.000076011 -0.000048085 0.000105118 0.000065832 0.000064044 -0.000005147 -0.000044893 -0.000055443 -0.000008673 0.000017629 -0.000019493 0.000011416 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AuxInfo=1/0/N:12,11,15,16,17,18,9,10,8,14,7,19,13,6,5,2,3,4,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,13.3,16.1,17.1,18.1/rA:34OO1O1O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s7s8;s6;s7;s10s11;s1s2;s13;s14;s14;s15;s16;s5s17s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000297181 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:12,11,15,16,17,18,9,10,8,14,7,19,13,6,5,2,3,4,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,13.3,16.1,17.1,18.1/rA:34OO1O1O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s7s8;s6;s7;s10s11;s1s2;s13;s14;s14;s15;s16;s5s17s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6222.inp" -scrdir="/scratch/" chk=000297181-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 000297181 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000375 0.000112 0.081325 0.028998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.950655e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.7763241599 220 516 220 69 69 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 34 34 34 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 0 246.15409999999986 AuxInfo=1/0/N:12,11,15,16,17,18,9,10,8,14,7,19,13,6,5,2,3,4,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,13.3,16.1,17.1,18.1/rA:34OO1O1O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s7s8;s6;s7;s10s11;s1s2;s13;s14;s14;s15;s16;s5s17s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338011 0.000000 7.338026 7.054999 0.000000 6.947966 7.406154 2.280617 0.000000 6.459981 6.546185 1.290328 1.290566 0.000000 1.495677 2.793396 8.789374 8.442199 7.945378 0.000000 2.546551 4.330546 9.767068 9.099066 8.794953 1.572445 0.000000 2.578920 3.101214 9.415941 9.230274 8.658301 1.562672 2.228520 0.000000 3.362577 4.551007 10.449516 9.966201 9.565231 2.204115 1.575604 1.570245 0.000000 2.519573 3.140991 9.377118 9.148105 8.599003 1.545794 2.503319 2.666585 3.227659 0.000000 3.557956 5.182104 10.713075 9.999946 9.730563 2.492867 1.543636 3.366831 2.651147 2.454083 0.000000 3.700412 4.641786 10.789214 10.376051 9.936597 2.453335 2.441226 3.270636 3.121510 1.554824 1.556523 0.000000 1.390055 1.256214 6.478976 6.496516 5.782663 2.464364 3.820611 3.149880 4.348197 3.133844 4.775196 4.582138 0.000000 2.393531 2.438146 5.019458 5.018084 4.283400 3.786325 4.921260 4.504500 5.578243 4.467283 5.895889 5.880852 1.499990 0.000000 3.695519 2.877343 4.180787 4.803761 3.780429 4.959665 6.226658 5.493791 6.738410 5.488290 7.182567 6.989523 2.501050 1.419158 0.000000 2.768158 3.711489 4.806228 4.180398 3.781952 4.261833 5.018673 5.141392 5.894396 5.059441 5.974755 6.283272 2.552979 1.419296 2.460164 0.000000 4.844615 4.283290 2.775166 3.653192 2.497406 6.213935 7.364589 6.790814 7.952181 6.770301 8.324419 8.241694 3.803253 2.451121 1.406459 2.842517 0.000000 4.175640 4.886009 3.652220 2.773597 2.496341 5.669062 6.369576 6.507650 7.246843 6.425170 7.301142 7.648071 3.837209 2.449609 2.838727 1.407495 2.475263 0.000000 5.006764 5.086186 2.382635 2.382743 1.487994 6.482464 7.398634 7.198158 8.146364 7.143699 8.349602 8.502738 4.294744 2.795407 2.421648 2.424317 1.412539 1.412280 0.000000 2.630313 4.758361 9.390457 8.508891 8.336699 2.264896 1.101896 2.937624 2.255524 3.363087 2.235045 3.409413 3.991908 4.807987 6.186377 4.609898 7.178691 5.866024 7.016745 0.000000 3.344518 3.161011 9.925225 9.947602 9.271180 2.262772 3.090995 1.101433 2.293600 2.807923 3.908772 3.391431 3.609201 5.050614 5.851914 5.892021 7.215081 7.248272 7.797168 3.946819 0.000000 2.641248 2.988728 8.811847 8.683475 8.089643 2.230741 2.913557 1.102636 2.244784 3.531699 4.266660 4.314271 2.965620 4.123390 5.021715 4.770873 6.252764 6.052404 6.667423 3.295675 1.789290 0.000000 3.913346 5.194182 10.619528 10.041659 9.709134 3.054621 2.274050 2.270542 1.101591 4.262110 3.467196 4.173710 4.889937 5.958138 7.117067 6.142490 8.243895 7.414167 8.348408 2.489914 3.048604 2.480089 0.000000 4.259766 5.231993 11.453971 11.011444 10.589854 2.907448 2.249562 2.254857 1.103440 3.489778 2.718863 2.970156 5.195686 6.516296 7.637180 6.898552 8.900213 8.271662 9.153253 3.079292 2.526137 3.090372 1.790483 0.000000 2.527808 3.293642 8.842792 8.550889 8.044393 2.165511 3.053891 3.560494 4.103838 1.107340 2.861171 2.189264 3.070763 4.155104 5.175867 4.624338 6.353207 5.909144 6.638860 3.663894 3.814023 4.272112 5.067091 4.466898 0.000000 3.089149 2.834600 9.494988 9.526521 8.845125 2.214943 3.406470 2.860841 3.756227 1.102025 3.432568 2.239957 3.261855 4.664919 5.452144 5.516116 6.799925 6.851453 7.379642 4.314982 2.594383 3.672050 4.799080 3.905410 1.787399 0.000000 4.558123 6.164925 11.731356 10.942662 10.723000 3.425386 2.215375 3.973125 2.888122 3.432917 1.105105 2.230909 5.796370 6.925606 8.224672 6.956372 9.364512 8.265844 9.356858 2.775079 4.457016 4.879215 3.535867 2.643225 3.921434 4.305592 0.000000 3.683632 5.509903 10.434658 9.573375 9.400812 3.006688 2.187034 4.180566 3.586622 2.857376 1.107416 2.195915 4.929035 5.847555 7.168795 5.732495 8.199071 6.969735 8.087237 2.458496 4.798784 4.975024 4.299739 3.794408 2.831735 3.923065 1.786465 0.000000 4.489884 5.332477 11.276435 10.855407 10.434310 3.416908 3.418465 4.343536 4.205738 2.220546 2.230198 1.103925 5.293984 6.512941 7.573901 6.884647 8.786202 8.195539 9.035263 4.277524 4.380349 5.376667 5.239031 3.970779 2.451556 2.744675 2.734167 2.473125 0.000000 4.322945 4.964742 11.496362 11.186237 10.689355 2.895551 2.855745 3.171890 2.953824 2.199375 2.200377 1.106863 5.106423 6.511402 7.551553 7.034542 8.866923 8.428361 9.227266 3.926645 3.028933 4.273989 4.006182 2.461880 3.088984 2.483839 2.477643 3.095519 1.779301 0.000000 4.031419 2.529012 4.860645 5.785896 4.676877 5.064739 6.477392 5.425201 6.820416 5.454566 7.398597 6.997490 2.668554 2.166930 1.094362 3.440812 2.183413 3.932692 3.426621 6.607750 5.578929 4.981385 7.269050 7.630359 5.256134 5.200248 8.433424 7.503854 7.575566 7.443981 0.000000 2.402646 4.017971 5.782096 4.850926 4.671195 3.798678 4.261712 4.791231 5.280641 4.680879 5.186756 5.710730 2.764380 2.172714 3.443758 1.092629 3.934961 2.178237 3.424191 3.715061 5.664730 4.537975 5.497511 6.283612 4.268084 5.329623 6.114383 4.879741 6.324739 6.504351 4.330456 0.000000 5.832781 4.967170 2.429368 3.973949 2.692897 7.144261 8.363499 7.636108 8.877448 7.631394 9.316092 9.138955 4.691056 3.454249 2.191246 3.934875 1.092811 3.453688 2.171015 8.224442 7.964189 7.068846 9.174511 9.800922 7.226712 7.549611 10.363764 9.216849 9.660550 9.723889 2.551458 5.027440 0.000000 4.843932 5.862082 3.970333 2.424765 2.689365 6.302095 6.784657 7.192765 7.749596 7.090642 7.668339 8.186494 4.740237 3.453022 3.931049 2.191653 3.452960 1.092815 2.169623 6.137331 8.018243 6.758011 7.838474 8.785252 6.534491 7.631850 8.573424 7.232190 8.704933 9.016212 5.025205 2.543547 4.335382 0.000000 C14H15NO4 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 0 246.15409999999986 AuxInfo=1/0/N:12,11,15,16,17,18,9,10,8,14,7,19,13,6,5,2,3,4,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,13.3,16.1,17.1,18.1/rA:34OO1O1O1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s7s8;s6;s7;s10s11;s1s2;s13;s14;s14;s15;s16;s5s17s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1205893 0.1430935 0.1365437 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= 10440 NPrTT= 53745 LenC2= 8889 LenP2D= 28868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.06D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.416943501001 -896.458083804096 -0.041140303095 -894.156993325566 2.301090478530 -896.669879397218 -2.512886071652 -896.796341075077 -0.126461677860 -896.607676800189 0.188664274889 -896.873285871624 -0.265609071435 -896.890508327277 -0.017222455653 -896.915356644588 -0.024848317311 -896.919284901096 -0.003928256508 -896.919473989968 -0.000189088872 -896.919497314567 -0.000023324599 -896.919510563507 -0.000013248940 -896.919421064122 0.000089499385 -896.919518955961 -0.000097891839 -896.919524778850 -0.000005822889 -896.919524744829 0.000000034021 -896.919524756721 -0.000000011893 -896.919525116573 -0.000000359852 -896.919525119124 -0.000000002552 -896.919525119470 -0.000000000346 -896.919525119544 -0.000000000074 -896.919525119502 0.000000000041 -896.919525120 23 8.927433576305e+02 -4.823260838906e+03 1.668821631996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907158. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 5.14D+02 1.34D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 5.64D+02 5.32D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.51D+00 1.35D-01. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.23D-03 4.49D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.61D-07 4.04D-05. 14 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.40D-11 8.60D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 6.33D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.314 -1.812 164.572 -1.429 -2.569 104.649 419.304 -2.604 413.558 -5.221 -12.559 160.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2267.400S 2018-04-21T18:06:47.000+02:00 -18.81671 -18.80833 -18.80827 -18.77230 -14.21873 -10.04401 -9.98851 -9.97158 -9.95783 -9.94852 -9.94825 -9.94521 -9.94396 -9.91140 -9.90391 -9.90385 -9.90264 -9.90257 -9.90207 -1.11775 -1.01914 -0.96256 -0.94286 -0.82923 -0.80070 -0.75760 -0.71756 -0.71141 -0.67810 -0.65482 -0.61903 -0.58836 -0.57840 -0.56408 -0.54007 -0.52389 -0.50735 -0.48399 -0.47633 -0.47420 -0.46033 -0.43821 -0.43136 -0.42911 -0.42649 -0.41692 -0.41279 -0.41056 -0.39029 -0.38267 -0.37744 -0.36582 -0.35862 -0.34103 -0.33743 -0.32261 -0.30910 -0.30726 -0.30158 -0.28704 -0.28423 -0.27750 -0.27010 -0.26812 -0.26534 -0.26393 -0.25480 -0.24608 -0.23841 -0.15017 -0.09268 -0.07406 -0.01272 0.03351 0.05009 0.06819 0.07509 0.08037 0.08284 0.09043 0.09731 0.10910 0.11699 0.12137 0.12789 0.13142 0.13398 0.13941 0.14357 0.14777 0.15116 0.16285 0.16791 0.17921 0.18412 0.19111 0.19558 0.19806 0.20595 0.21192 0.21568 0.22818 0.23548 0.24292 0.25091 0.25782 0.25963 0.26782 0.27514 0.28145 0.28859 0.29801 0.30156 0.30411 0.30638 0.31039 0.31714 0.32794 0.33523 0.33685 0.34628 0.35696 0.36129 0.36489 0.37173 0.38074 0.38818 0.39494 0.40075 0.40419 0.41722 0.42474 0.43110 0.44393 0.44912 0.45993 0.46672 0.47049 0.47747 0.49243 0.49936 0.50076 0.52085 0.52880 0.53750 0.54229 0.55313 0.57017 0.58299 0.59558 0.60462 0.63765 0.65762 0.66447 0.66949 0.67936 0.68977 0.72758 0.74495 0.74759 0.75933 0.78829 0.82572 0.84396 0.88060 0.89261 0.89922 0.90096 0.91130 0.93430 0.94529 0.95772 0.96015 0.98067 1.00612 1.00741 1.02702 1.04529 1.05337 1.07493 1.09482 1.10775 1.11562 1.13698 1.16150 1.18737 1.19540 1.20423 1.24477 1.26556 1.29725 1.33747 1.33817 1.37997 1.38762 1.44118 1.51089 1.53631 1.71273 1.73552 1.81065 22.24590 22.44396 22.46057 22.53982 22.55591 22.56788 22.57159 22.60796 22.63513 22.65080 22.66309 22.68947 22.69819 22.74246 31.33374 41.44098 41.54316 41.54597 41.56266 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 O O O O 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 -0.311013 -0.238281 -0.201192 -0.202499 0.027555 0.432533 -0.249510 -0.497756 -0.485355 -0.514638 -0.462661 -0.444383 0.169218 0.234739 -0.319033 -0.317796 -0.354993 -0.346024 0.386650 0.264431 0.253369 0.217954 0.232140 0.226327 0.213944 0.259355 0.227766 0.212656 0.228694 0.215229 0.281652 0.281295 0.290711 0.288920 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 O O O O N C C C C C C C C C C C C C C -0.311013 -0.238281 -0.201192 -0.202499 0.027555 0.432533 0.014921 -0.026433 -0.026888 -0.041339 -0.022240 -0.000460 0.169218 0.234739 -0.037382 -0.036501 -0.064282 -0.057105 0.386650 0.00000 -2.25645507e+00 -3.09988825e-01 3.08702970e-02 2.58314380e+02 -1.81169134e+00 1.64571502e+02 -1.42944105e+00 -2.56877306e+00 1.04648807e+02 -21.2516 -4.0451 -0.0010 -0.0009 -0.0008 9.7809 25.6257 32.6543 56.1104 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7511 32.4648 55.8481 62.9079 76.1715 90.2649 107.4253 153.8366 179.9080 228.0916 239.2176 247.9020 281.4461 346.4170 371.9089 383.9871 410.7182 413.2999 461.9149 486.9512 518.0555 559.1768 585.7559 623.4692 630.0754 652.4069 685.2755 692.6940 736.7231 763.8690 766.9730 790.4718 810.4634 816.4465 835.8492 864.0453 877.8332 888.2623 898.6817 928.8661 945.8945 971.3358 981.2640 1003.3852 1004.3092 1005.8279 1012.1886 1058.1882 1063.7840 1065.2092 1089.7180 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