Gaussian 09 GINC-KIMIK2034 CBGUSER 000041180 EM64L-G09RevD.01 9-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 302.2188999999998 0 1 AuxInfo=1/0/N:23,7,8,9,13,14,21,10,11,22,20,17,12,15,6,18,19,16,24,5,4,2,3,1/E:(2,3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:45OOO1N2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;;s10s12;s11s12;;s1s4s12;s15;s4;s1s18;s15s18;s15;s19s21;s17;s2s3s17;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s17;s20;s21;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26864.inp" -scrdir="/scratch/" chk=000041180.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041180 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 17 17 17 18 18 19 20 21 21 22 23 23 23 16 19 24 45 24 16 18 6 7 8 9 10 11 25 26 27 28 29 30 31 32 33 13 34 14 35 13 14 16 36 37 17 20 21 23 24 38 19 20 22 39 22 40 41 42 43 44 1.3625 1.3656 1.3594 0.981 1.2243 1.315 1.3739 1.4912 1.5602 1.5603 1.5649 1.3951 1.3949 1.0962 1.0956 1.0964 1.0956 1.0962 1.0964 1.0968 1.0963 1.0963 1.3948 1.0862 1.3949 1.0843 1.3976 1.3979 1.4367 1.0872 1.0876 1.4935 1.4024 1.4004 1.5413 1.5319 1.0988 1.3871 1.4023 1.3894 1.0852 1.399 1.0881 1.0828 1.0956 1.0958 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 16 24 16 6 6 6 7 7 8 5 5 10 5 5 5 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 6 6 13 6 6 14 13 13 14 10 10 12 11 11 12 17 17 20 1 1 4 15 15 15 23 23 24 4 4 19 1 1 18 15 15 18 15 15 22 19 19 21 17 17 17 42 42 43 2 2 3 1 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 19 45 18 7 8 9 8 9 9 10 11 11 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 14 35 35 14 16 16 12 36 36 12 37 37 20 21 21 4 12 12 23 24 38 24 38 38 19 20 20 18 22 22 18 39 39 22 40 40 21 41 41 42 43 44 43 44 44 3 17 17 103.5816 111.8453 103.313 111.2632 111.2684 115.4137 107.5386 105.4241 105.4117 119.9767 120.0306 119.9927 111.3328 111.9385 110.7961 107.1394 107.8814 107.5497 111.9398 111.3335 110.7884 107.1389 107.5515 107.8861 111.1059 111.4957 111.4965 106.9693 106.9758 108.5777 120.007 121.5101 118.483 119.9977 123.0441 116.9582 119.5953 120.2293 120.1755 120.2022 117.7688 122.029 120.2052 118.705 121.0898 119.3159 119.4488 121.2353 115.6574 115.1178 129.2248 113.8493 112.7083 108.7361 108.3174 107.4619 105.2972 109.6646 131.4408 118.8946 107.7834 127.4737 124.7429 118.0296 121.8055 120.1648 121.458 120.3334 118.2086 115.6396 122.3187 122.0417 110.7103 111.6816 111.2701 107.9882 107.6392 107.3719 122.5194 113.0404 124.4387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 19 19 16 16 45 45 18 18 16 16 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 6 6 34 34 6 6 35 35 14 14 16 16 13 13 16 16 13 13 14 14 20 20 20 21 21 21 17 17 21 21 17 17 20 20 15 15 15 24 24 24 38 38 38 15 15 23 23 38 38 4 4 20 20 4 4 19 19 1 1 18 18 15 15 40 40 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 16 16 19 19 24 24 16 16 18 18 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 4 12 18 22 3 17 1 12 19 20 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 34 13 34 14 35 14 35 12 36 12 36 12 37 12 37 10 36 10 36 11 37 11 37 1 4 1 4 23 24 38 23 24 38 18 39 18 39 22 40 22 40 42 43 44 42 43 44 42 43 44 2 3 2 3 2 3 1 22 1 22 15 39 15 39 21 41 21 41 19 41 19 41 0.0286 -179.919 -0.0209 179.9968 0.1203 179.7037 -0.0232 179.9155 0.0081 179.9896 59.9919 -120.0273 -59.9068 120.074 -179.9512 0.0295 178.3785 -61.729 58.3171 -59.5352 60.3573 -179.5966 52.5705 172.4631 -67.4908 61.7409 -178.3658 -58.3032 -60.3422 59.5511 179.6138 -172.4564 -52.5631 67.4996 179.9911 -60.7838 60.7572 -56.8068 62.4184 -176.0407 56.7916 176.0167 -62.4423 179.9812 -0.0181 0.0005 -179.9988 -179.9757 0.0176 0.005 179.9983 -0.0043 179.9956 179.995 -0.0051 -0.0067 -179.9924 179.9996 0.0139 0.0027 -179.9973 179.9566 -0.0433 0.0028 179.9882 -179.9511 0.0342 -0.0023 -179.9413 179.9514 0.0124 -61.2318 62.6511 179.0066 118.7558 -117.3613 -1.0057 179.9974 0.0516 0.01 -179.9358 -179.9934 -0.008 -0.0061 179.9794 -51.3672 69.0043 -171.0247 -177.5924 -57.2209 62.7501 69.1122 -170.5164 -50.5454 179.2503 -1.1757 -53.8624 125.7116 60.8616 -119.5644 0.0086 179.9916 -179.9756 0.0074 -179.9906 -0.0438 -0.0104 179.9363 179.9765 -0.0142 -0.0031 -179.9938 0.0023 179.9931 -179.9834 0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 13217 LenP2D= 41335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.34D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00230 0.00231 0.00237 0.00258 0.00272 0.00869 0.01425 0.01624 0.01646 0.01963 0.02040 0.02066 0.02078 0.02099 0.02117 0.02123 0.02132 0.02136 0.02141 0.02150 0.02155 0.02156 0.02159 0.02170 0.02200 0.02208 0.02245 0.02458 0.04521 0.04692 0.04912 0.05061 0.05144 0.05279 0.05370 0.05375 0.05491 0.05521 0.05524 0.05544 0.05576 0.06148 0.06471 0.14170 0.14814 0.15209 0.15239 0.15404 0.15954 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16018 0.16029 0.16094 0.16131 0.16188 0.16269 0.16563 0.17574 0.20150 0.22010 0.22357 0.22651 0.23601 0.23792 0.24120 0.24695 0.24980 0.25018 0.25282 0.25999 0.26491 0.26612 0.26801 0.28064 0.28745 0.28995 0.29506 0.32495 0.33287 0.33944 0.34041 0.34084 0.34089 0.34092 0.34103 0.34104 0.34144 0.34172 0.34186 0.34209 0.34272 0.34583 0.35056 0.35110 0.35184 0.35244 0.35513 0.35678 0.35743 0.37952 0.40673 0.41359 0.42017 0.42132 0.42758 0.45142 0.45432 0.45787 0.46089 0.46329 0.46653 0.46945 0.47346 0.48319 0.51218 0.52178 0.54535 0.62216 0.94076 RFO step: Lambda=-1.48371223D-07. 1 2 0.00125606 0.00000081 0.00000048 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 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.73456 2.66541 2.64989 1.88290 2.36303 2.51303 2.67964 2.92154 2.94694 2.94645 2.92957 2.69104 2.68491 2.09034 2.08764 2.08873 2.08741 2.09025 2.08873 2.08866 2.08953 2.08964 2.65590 2.07097 2.66113 2.06650 2.68618 2.68208 2.75359 2.06791 2.06902 2.90652 2.67753 2.69559 2.92907 2.88644 2.08502 2.69335 2.66117 2.64112 2.06788 2.67490 2.07077 2.06506 2.08529 2.08407 2.08780 1.80795 1.90544 1.84383 1.90578 1.90753 1.96286 1.90748 1.88954 1.88998 2.09164 2.14338 2.04816 1.92133 1.95104 1.93480 1.88246 1.88982 1.88238 1.95098 1.92101 1.93526 1.88226 1.88246 1.88985 1.91138 1.95124 1.95181 1.87702 1.87719 1.89224 2.12545 2.08873 2.06901 2.12143 2.09374 2.06802 2.07575 2.12137 2.08606 2.09578 2.10305 2.08435 2.09980 2.11073 2.07266 2.10141 2.07687 2.10460 1.98375 2.04402 2.25541 1.95464 1.91132 1.89091 1.91999 1.91615 1.86862 1.90535 2.28042 2.09742 1.88390 2.24568 2.15359 2.05597 2.11964 2.10748 2.13358 2.07484 2.07476 2.02119 2.13524 2.12675 1.91819 1.93084 1.93718 1.89596 1.89543 1.88520 2.12897 1.94363 2.21050 0.00075 -3.14048 -0.00081 3.13522 0.03787 -3.09065 -0.00035 3.14082 -0.00019 -3.13962 1.05322 -2.08627 -1.03251 2.11118 -3.13211 0.01158 -3.12489 -1.03309 1.06776 -1.03912 1.05268 -3.12966 1.01598 3.10778 -1.07456 1.03423 3.12554 -1.06698 -1.05045 1.04085 3.13152 -3.10528 -1.01397 1.07670 3.14047 -1.06419 1.06139 -1.03550 1.04302 -3.11459 1.03077 3.10929 -1.04832 -3.13920 0.00388 0.00041 -3.13970 3.13951 -0.00233 -0.00003 3.14131 -0.00038 -3.14129 3.13975 -0.00117 -0.00038 -3.14137 3.14146 0.00047 -0.00004 3.14089 -3.14133 -0.00040 0.00041 3.14142 -3.14148 -0.00047 -0.00663 3.13539 3.13527 -0.00589 -1.14161 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-0.00003 -0.00007 -0.00002 0.00000 0.00003 0.00003 0.00004 -0.00010 -0.00002 0.00001 0.00006 0.00002 0.00004 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00012 -0.00005 -0.00007 -0.00005 0.00000 0.00005 0.00018 -0.00009 -0.00005 0.00001 -0.00012 0.00007 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00004 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00007 -0.00004 -0.00001 0.00005 -0.00007 -0.00008 0.00012 -0.00004 -0.00026 -0.00013 0.00019 0.00016 -0.00030 -0.00022 0.00022 0.00007 -0.00009 0.00010 -0.00057 -0.00077 -0.00057 -0.00077 -0.00051 -0.00071 0.00042 0.00040 0.00043 0.00037 0.00035 0.00039 0.00041 0.00039 0.00042 0.00045 0.00044 0.00048 0.00035 0.00034 0.00038 0.00034 0.00033 0.00037 -0.00031 -0.00028 -0.00031 -0.00018 -0.00015 -0.00018 -0.00017 -0.00015 -0.00018 -0.00026 -0.00019 -0.00007 0.00000 0.00025 0.00023 0.00006 0.00004 0.00003 0.00006 -0.00004 -0.00001 -0.00001 -0.00007 0.00001 -0.00005 0.00002 -0.00001 0.00006 0.00004 -0.00003 0.00003 -0.00008 -0.00002 -0.00119 -0.00103 -0.00114 -0.00099 0.00144 0.00151 0.00152 0.00145 0.00152 0.00152 -0.00022 0.00025 -0.00023 0.00025 -0.00025 -0.00018 -0.00024 -0.00017 -0.00046 -0.00043 -0.00050 -0.00048 -0.00044 -0.00052 -0.00049 -0.00046 -0.00053 0.00130 0.00138 0.00148 0.00156 0.00137 0.00146 -0.00007 -0.00005 -0.00023 -0.00021 0.00024 -0.00023 0.00044 -0.00003 -0.00022 0.00023 -0.00025 0.00020 0.00047 0.00003 0.00040 -0.00005 2.73470 2.66528 2.64958 1.88294 2.36321 2.51304 2.67963 2.92145 2.94692 2.94650 2.92953 2.69106 2.68492 2.09033 2.08763 2.08873 2.08741 2.09025 2.08873 2.08867 2.08953 2.08964 2.65588 2.07098 2.66110 2.06652 2.68619 2.68211 2.75354 2.06792 2.06902 2.90659 2.67759 2.69562 2.92920 2.88649 2.08496 2.69343 2.66114 2.64111 2.06787 2.67486 2.07078 2.06507 2.08530 2.08405 2.08778 1.80796 1.90577 1.84386 1.90592 1.90744 1.96280 1.90747 1.88954 1.89002 2.09166 2.14339 2.04813 1.92125 1.95103 1.93480 1.88249 1.88985 1.88242 1.95089 1.92099 1.93526 1.88232 1.88248 1.88989 1.91139 1.95121 1.95180 1.87705 1.87719 1.89224 2.12546 2.08870 2.06902 2.12145 2.09371 2.06803 2.07574 2.12137 2.08608 2.09579 2.10306 2.08433 2.09980 2.11075 2.07264 2.10153 2.07682 2.10453 1.98370 2.04402 2.25546 1.95483 1.91123 1.89086 1.92000 1.91603 1.86868 1.90532 2.28044 2.09742 1.88393 2.24569 2.15355 2.05601 2.11961 2.10748 2.13362 2.07480 2.07476 2.02122 2.13520 2.12675 1.91820 1.93091 1.93714 1.89595 1.89548 1.88513 2.12889 1.94375 2.21046 0.00048 -3.14061 -0.00062 3.13539 0.03757 -3.09087 -0.00013 3.14089 -0.00028 -3.13952 1.05266 -2.08704 -1.03308 2.11041 -3.13263 0.01087 -3.12447 -1.03269 1.06819 -1.03874 1.05303 -3.12927 1.01639 3.10817 -1.07414 1.03468 3.12598 -1.06650 -1.05010 1.04119 3.13190 -3.10494 -1.01364 1.07706 3.14016 -1.06447 1.06107 -1.03568 1.04287 -3.11477 1.03059 3.10914 -1.04850 -3.13946 0.00369 0.00034 -3.13970 3.13976 -0.00210 0.00003 3.14135 -0.00034 -3.14123 3.13971 -0.00118 -0.00039 -3.14144 3.14148 0.00042 -0.00002 3.14088 -3.14126 -0.00036 0.00038 3.14145 -3.14156 -0.00049 -0.00782 3.13436 3.13412 -0.00688 -1.14016 0.99471 3.02717 1.97503 -2.17328 -0.14082 3.11070 -0.04475 -0.00408 3.12366 -3.10834 0.03692 0.00681 -3.13112 -0.97892 1.11475 -3.07598 -3.10879 -1.01512 1.07734 1.12235 -3.06716 -0.97471 1.68152 -1.44617 -2.44613 0.70937 -0.36492 2.79058 0.00059 -3.13578 3.14012 0.00375 3.13807 0.01023 -0.00096 -3.12880 -3.13645 0.00149 -0.00122 3.13672 -0.00400 3.14122 3.13393 -0.00403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000021 0.007174 0.001256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.813593e-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 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 17 17 17 18 18 19 20 21 21 22 23 23 23 16 19 24 45 24 16 18 6 7 8 9 10 11 25 26 27 28 29 30 31 32 33 13 34 14 35 13 14 16 36 37 17 20 21 23 24 38 19 20 22 39 22 40 41 42 43 44 1.4471 1.4105 1.4023 0.9964 1.2505 1.3298 1.418 1.546 1.5595 1.5592 1.5503 1.424 1.4208 1.1062 1.1047 1.1053 1.1046 1.1061 1.1053 1.1053 1.1057 1.1058 1.4054 1.0959 1.4082 1.0935 1.4215 1.4193 1.4571 1.0943 1.0949 1.5381 1.4169 1.4264 1.55 1.5274 1.1033 1.4253 1.4082 1.3976 1.0943 1.4155 1.0958 1.0928 1.1035 1.1028 1.1048 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 16 24 16 6 6 6 7 7 8 5 5 10 5 5 5 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 6 6 13 6 6 14 13 13 14 10 10 12 11 11 12 17 17 20 1 1 4 15 15 15 23 23 24 4 4 19 1 1 18 15 15 18 15 15 22 19 19 21 17 17 17 42 42 43 2 2 3 1 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 19 45 18 7 8 9 8 9 9 10 11 11 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 14 35 35 14 16 16 12 36 36 12 37 37 20 21 21 4 12 12 23 24 38 24 38 38 19 20 20 18 22 22 18 39 39 22 40 40 21 41 41 42 43 44 43 44 44 3 17 17 103.5877 109.1735 105.6438 109.1933 109.2937 112.4633 109.2907 108.2625 108.2878 119.8423 122.8068 117.3508 110.0839 111.7864 110.8561 107.8571 108.2786 107.8524 111.7832 110.0659 110.882 107.8457 107.8568 108.2804 109.5141 111.7976 111.8303 107.5454 107.5548 108.4174 121.7794 119.6752 118.5454 121.5488 119.9626 118.4887 118.9317 121.5457 119.5226 120.0796 120.496 119.4244 120.3097 120.9359 118.7545 120.402 118.9959 120.5846 113.6605 117.1138 129.2257 111.9929 109.5105 108.3411 110.0073 109.7872 107.0638 109.1684 130.6582 120.1733 107.9395 128.6681 123.3916 117.7985 121.4467 120.7496 122.2451 118.8797 118.8749 115.8056 122.3401 121.8539 109.9044 110.6292 110.9922 108.6304 108.6 108.0141 121.9809 111.3616 126.6526 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 19 19 16 16 45 45 18 18 16 16 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 6 6 34 34 6 6 35 35 14 14 16 16 13 13 16 16 13 13 14 14 20 20 20 21 21 21 17 17 21 21 17 17 20 20 15 15 15 24 24 24 38 38 38 15 15 23 23 38 38 4 4 20 20 4 4 19 19 1 1 18 18 15 15 40 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 16 16 19 19 24 24 16 16 18 18 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 4 12 18 22 3 17 1 12 19 20 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 34 13 34 14 35 14 35 12 36 12 36 12 37 12 37 10 36 10 36 11 37 11 37 1 4 1 4 23 24 38 23 24 38 18 39 18 39 22 40 22 40 42 43 44 42 43 44 42 43 44 2 3 2 3 2 3 1 22 1 22 15 39 15 39 21 41 21 41 19 41 19 0.0427 -179.9363 -0.0463 179.6351 2.1695 -177.0813 -0.0202 179.9556 -0.0108 -179.8868 60.3452 -119.5344 -59.1587 120.9616 -179.4569 0.6634 -179.0429 -59.1915 61.178 -59.5371 60.3143 -179.3163 58.2113 178.0628 -61.5678 59.2571 179.0801 -61.1335 -60.1866 59.6364 179.4228 -177.9192 -58.0962 61.6901 179.9358 -60.9736 60.8129 -59.3298 59.7608 -178.4527 59.0586 178.1492 -60.0643 -179.8627 0.2222 0.0234 -179.8916 179.8808 -0.1336 -0.0018 179.9839 -0.0216 -179.9829 179.8944 -0.0669 -0.0216 -179.9873 179.9926 0.0269 -0.0023 179.9595 -179.9848 -0.0231 0.0234 179.9899 -179.9936 -0.0272 -0.38 179.6448 179.6375 -0.3376 -65.4092 56.9059 173.3572 113.078 -124.6069 -8.1556 178.2423 -2.5784 -0.2207 178.9586 -178.0803 2.1254 0.4041 -179.3901 -56.0617 63.895 -176.2122 -178.0931 -58.1364 61.7564 64.334 -175.7093 -55.8165 96.2694 -82.9386 -140.2375 40.5546 -20.9872 159.8048 0.0376 -179.6645 179.9289 0.2267 179.7843 0.599 -0.0803 -179.2655 -179.6928 0.0723 -0.0558 179.7093 -0.2563 179.9774 179.538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:23,7,8,9,13,14,21,10,11,22,20,17,12,15,6,18,19,16,24,5,4,2,3,1/E:(2,3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:45OOO1N2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;;s10s12;s11s12;;s1s4s12;s15;s4;s1s18;s15s18;s15;s19s21;s17;s2s3s17;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s17;s20;s21;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.640530 0.000000 5.982052 2.266341 0.000000 2.266553 6.771155 5.051336 0.000000 6.421799 13.343812 11.404530 6.633553 0.000000 4.966703 11.877764 9.962716 5.164996 1.491246 0.000000 7.000468 13.961842 11.915294 7.438695 1.560197 2.519038 0.000000 7.000549 14.190914 12.364701 7.439245 1.560293 2.519196 2.517123 0.000000 7.459545 13.883187 11.947118 7.237574 1.564854 2.583699 2.486295 2.486167 0.000000 4.113641 11.463722 9.582505 4.901190 2.499789 1.395066 3.066264 3.065687 3.879812 0.000000 4.783443 11.051213 9.156520 4.369973 2.500315 1.394889 3.594527 3.595020 2.868287 2.416083 0.000000 2.362735 9.151844 7.314039 2.486499 4.286836 2.795590 5.065776 5.065507 5.156364 2.420803 2.421126 0.000000 2.718856 10.139396 8.305707 3.713284 3.781641 2.416201 4.362589 4.362008 4.998030 1.394824 2.789915 1.397637 0.000000 3.653751 9.670439 7.810280 2.976939 3.781989 2.416030 4.748805 4.748956 4.260841 2.789686 1.394935 1.397857 2.416017 0.000000 4.081649 3.725800 2.824981 3.737351 10.170136 8.678929 10.837782 10.839358 10.924688 8.082980 8.061596 5.883486 6.709402 6.683457 0.000000 1.362536 7.769878 6.004313 1.314983 5.723539 4.232293 6.455104 6.455137 6.549803 3.735531 3.735390 1.436703 2.457518 2.457045 4.446915 0.000000 5.573904 2.413404 2.442721 5.022097 11.577010 10.088154 12.264346 12.266160 12.258667 9.547625 9.390456 7.299812 8.182861 7.998766 1.493506 5.869435 0.000000 2.223988 5.703384 4.120780 1.373944 7.802050 6.313432 8.527708 8.528723 8.521013 5.833512 5.657192 3.528947 4.510920 4.280267 2.404429 2.109258 3.774965 0.000000 1.365643 6.340883 4.826168 2.257082 7.700288 6.223527 8.304652 8.305473 8.644368 5.457171 5.866672 3.488006 4.064297 4.599328 2.731627 2.143689 4.225040 1.387098 0.000000 3.542644 4.360855 3.018339 2.530672 9.135283 7.653824 9.876697 9.878077 9.767351 7.228562 6.900332 4.892949 5.912799 5.506521 1.402395 3.495409 2.499659 1.402256 2.402098 0.000000 3.671919 4.705631 3.831463 4.139632 10.059644 8.583499 10.629306 10.630727 10.989462 7.785305 8.183272 5.836569 6.390640 6.869706 1.400437 4.448745 2.499680 2.787849 2.359984 2.442290 0.000000 2.470624 5.986529 4.771552 3.592721 8.888327 7.437243 9.409131 9.410187 9.920576 6.534248 7.192721 4.783329 5.148538 5.961889 2.441975 3.506574 3.798237 2.459861 1.389354 2.857749 1.398976 0.000000 6.334058 2.835651 3.496052 5.498844 12.049028 10.579399 12.895932 12.654316 12.627272 10.144800 9.787348 7.846513 8.819572 8.405792 2.543194 6.462947 1.541340 4.412959 5.054030 3.111623 3.605268 4.794268 0.000000 6.304929 1.359374 1.224328 5.481839 12.026015 10.556339 12.625323 12.874979 12.608556 10.117821 9.768747 7.823658 8.792181 8.387992 2.518646 6.439963 1.531867 4.391684 5.024379 3.096086 3.572085 4.759793 2.491277 0.000000 8.082336 15.035013 12.982493 8.491029 2.209135 3.472742 1.096217 2.759805 2.662196 4.086897 4.484011 6.124018 5.421252 5.726620 11.924312 7.527194 13.347954 9.603265 9.391704 10.948066 11.719606 10.493386 13.956724 13.702493 0.000000 6.715586 13.909439 11.879750 7.484576 2.216274 2.815679 1.095615 2.775406 3.469819 2.832082 4.077716 5.055994 4.100254 5.041755 10.675784 6.380183 12.134235 8.449837 8.051802 9.827884 10.329322 9.046921 12.838249 12.557080 1.763504 0.000000 6.932170 13.553444 11.439139 7.214933 2.202495 2.772560 1.096401 3.488336 2.781837 3.375193 3.550961 4.999111 4.474132 4.608228 10.605003 6.321439 11.995787 8.313827 8.172318 9.617536 10.461975 9.298378 12.688707 12.229818 1.772530 1.768302 0.000000 6.715889 14.145576 12.342289 7.485357 2.216370 2.815969 2.775324 1.095607 3.469721 2.831616 4.078321 5.055926 4.099821 5.042093 10.677655 6.380436 12.136347 8.451115 8.052894 9.829535 10.331046 9.048266 12.589323 12.814818 3.113275 2.583221 3.792261 0.000000 8.082457 15.250600 13.401229 8.491502 2.209240 3.472883 2.759980 1.096230 2.661977 4.086551 4.484368 6.123808 5.420850 5.726714 11.925772 7.527237 13.349641 9.604181 9.392477 10.949318 11.720949 10.494398 13.730951 13.935709 2.548664 3.113668 3.774380 1.763502 0.000000 6.931947 13.958810 12.236486 7.215571 2.202470 2.772513 3.488244 1.096384 2.781640 3.373950 3.551551 4.998284 4.472792 4.608183 10.607435 6.321140 11.998647 8.315278 8.173401 9.619642 10.464112 9.299863 12.260101 12.671962 3.774250 3.792182 4.356597 1.768302 1.772580 0.000000 8.465515 14.974906 13.025757 8.326333 2.210840 3.518025 2.695080 2.694753 1.096800 4.698886 3.956521 6.197088 5.920964 5.350973 12.001862 7.606469 13.345522 9.599856 9.680760 10.856819 12.033476 10.934054 13.716776 13.697556 2.403342 3.688419 3.112497 3.688099 2.402868 3.112125 0.000000 7.485584 13.543387 11.545288 7.073273 2.215396 2.882292 2.748377 3.469110 1.096324 4.206385 2.842254 5.164602 5.181599 4.151416 10.773981 6.495170 12.066588 8.382145 8.605403 9.576537 10.918232 9.910249 12.481917 12.286119 3.001827 3.794835 2.593167 4.358872 3.680690 3.805301 1.762608 0.000000 7.485223 13.710281 11.874366 7.073221 2.215414 2.882116 3.469212 2.748409 1.096335 4.205824 2.842293 5.164000 5.180909 4.151099 10.774639 6.494756 12.067421 8.382417 8.605528 9.577076 10.918764 9.910529 12.305288 12.467556 3.680992 4.358923 3.805414 3.794866 3.001845 2.593114 1.762691 1.780373 0.000000 4.724019 12.244324 10.376514 5.829091 2.732462 2.170278 2.940023 2.939029 4.274584 1.086229 3.410370 3.394144 2.137877 3.875642 8.787927 4.593897 10.272829 6.642425 6.089653 8.044673 8.345831 7.024763 10.921404 10.891939 3.854140 2.358655 3.451975 2.357517 3.853528 3.450214 4.899710 4.722488 4.721872 0.000000 5.728846 11.519144 9.638071 4.992859 2.759063 2.184269 3.889986 3.890862 2.489064 3.418177 1.084341 3.381674 3.873152 2.119687 8.729649 4.575812 9.985606 6.341170 6.718801 7.486535 8.981689 8.077855 10.295312 10.280093 4.603762 4.601116 3.775445 4.602003 4.604418 3.776806 3.564783 2.281000 2.281651 4.337449 0.000000 2.402533 10.016503 8.251240 4.030732 4.629920 3.385878 5.033933 5.033129 5.959484 2.130861 3.876517 2.178788 1.087196 3.415789 6.479899 2.716425 7.973163 4.516685 3.750971 5.894277 5.945120 4.609064 8.701128 8.670490 6.070753 4.559585 5.184366 4.558867 6.070179 5.182660 6.822117 6.181771 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-0.7345 1.4784 -102.3455 -131.9747 -145.8698 -0.2113 -2.1354 -3.0102 24.3845 -5.2447 -19.1398 -0.2113 -2.1354 -3.0102 126.5925 -13.1902 2.5706 43.9912 41.1733 23.3799 24.8510 -0.8642 8.7058 7.4691 -15678.4157 -1152.9159 -634.9171 389.8763 348.9644 59.2921 -7.0203 51.5453 16.3680 -2849.1711 -3056.0122 -320.6345 68.4244 50.2954 11.8705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:23,7,8,9,13,14,21,10,11,22,20,17,12,15,6,18,19,16,24,5,4,2,3,1/E:(2,3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:45OOO1N2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;;s10s12;s11s12;;s1s4s12;s15;s4;s1s18;s15s18;s15;s19s21;s17;s2s3s17;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s17;s20;s21;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.951278 0.000000 6.775652 2.321079 0.000000 2.325303 6.337541 5.443962 0.000000 6.663932 12.885634 12.073455 6.783946 0.000000 5.161557 11.372084 10.586768 5.256956 1.546014 0.000000 7.174004 13.311279 12.698012 7.529517 1.559454 2.531260 0.000000 7.177122 13.737562 12.945344 7.536308 1.559196 2.532624 2.543527 0.000000 7.648305 13.436794 12.403308 7.328732 1.550261 2.573908 2.519998 2.520190 0.000000 4.266806 10.869844 10.335360 4.963703 2.570820 1.424038 3.090740 3.082121 3.901602 0.000000 4.930194 10.573090 9.575203 4.411257 2.605580 1.420793 3.650949 3.662575 2.917952 2.430157 0.000000 2.477751 8.604233 7.918048 2.518431 4.413566 2.867921 5.129282 5.133636 5.228082 2.449168 2.452509 0.000000 2.861368 9.546482 9.095670 3.778495 3.877581 2.472090 4.398055 4.394178 5.044726 1.405442 2.817782 1.421466 0.000000 3.780974 9.201172 8.211595 3.004472 3.901151 2.468890 4.811616 4.822289 4.324455 2.812605 1.408210 1.419295 2.446823 0.000000 4.176109 3.276111 3.243657 3.792379 10.420935 8.875021 11.036582 11.044678 11.092324 8.275252 8.177246 6.010325 6.902366 6.779583 0.000000 1.447067 7.223188 6.613549 1.329838 5.870653 4.324885 6.539440 6.544402 6.639158 3.792552 3.778855 1.457135 2.512189 2.485120 4.554641 0.000000 5.713239 2.420696 2.485380 5.125297 11.859870 10.316946 12.501313 12.502189 12.453227 9.777818 9.536328 7.466863 8.416594 8.128871 1.538064 6.021156 0.000000 2.293295 5.186666 4.586778 1.418005 8.022146 6.478018 8.688819 8.695237 8.673711 5.975332 5.759777 3.627336 4.653028 4.365881 2.419044 2.190023 3.840441 0.000000 1.410475 5.650160 5.571452 2.317175 7.964317 6.435490 8.506252 8.510899 8.844993 5.640858 6.016999 3.617209 4.239263 4.726950 2.785461 2.245544 4.322446 1.425261 0.000000 3.625225 4.033968 3.271548 2.568262 9.336739 7.800487 10.024639 10.032494 9.891310 7.366756 6.975730 4.983276 6.057669 5.567647 1.416890 3.574290 2.564939 1.408232 2.456032 0.000000 3.744995 4.001385 4.551180 4.195125 10.346593 8.815234 10.862692 10.870886 11.196949 8.008918 8.332927 5.978985 6.603987 6.992005 1.426447 4.559962 2.554883 2.799490 2.383144 2.469627 0.000000 2.531040 5.196136 5.609352 3.654772 9.194885 7.690171 9.659095 9.664974 10.155292 6.771184 7.369251 4.937857 5.369964 6.107601 2.488563 3.622521 3.876991 2.485421 1.397622 2.902700 1.415494 0.000000 6.421342 3.653524 2.961605 5.595938 12.284859 10.761656 13.089098 12.829461 12.788517 10.314311 9.905975 7.975616 8.993856 8.515227 2.560021 6.580205 1.549998 4.462800 5.101547 3.183967 3.594994 4.801279 0.000000 6.391755 1.402262 1.250462 5.476288 12.192233 10.670756 12.761652 12.996263 12.671865 10.253893 9.787013 7.890612 8.941127 8.393967 2.503586 6.499468 1.527437 4.369043 5.076911 3.048182 3.629817 4.831899 2.521033 0.000000 8.259987 14.408016 13.768626 8.602775 2.200046 3.497860 1.106160 2.778295 2.741603 4.109672 4.573418 6.202776 5.457479 5.818142 12.135349 7.625701 13.598166 9.779891 9.600595 11.112546 11.960087 10.747035 14.164683 13.853661 0.000000 6.809426 13.132403 12.694119 7.502202 2.220616 2.790891 1.104731 2.809960 3.502380 2.801132 4.079821 5.045501 4.064717 5.038336 10.816340 6.390102 12.315991 8.540676 8.181038 9.913377 10.504328 9.234249 12.968536 12.649529 1.787025 0.000000 7.133233 12.878229 12.269879 7.319819 2.209284 2.793252 1.105309 3.516227 2.780973 3.428254 3.598525 5.081422 4.542004 4.673279 10.816458 6.425713 12.245692 8.490583 8.396423 9.776970 10.712022 9.569234 12.902531 12.379985 1.792270 1.786285 0.000000 6.814428 13.579367 12.950974 7.510919 2.220254 2.793060 2.808751 1.104609 3.502327 2.792439 4.091679 5.051610 4.061798 5.050278 10.826625 6.396982 12.318702 8.549138 8.187698 9.923330 10.514780 9.242246 12.699953 12.895306 3.143973 2.623202 3.831487 0.000000 8.262901 14.804205 13.997588 8.608465 2.199551 3.498648 2.778752 1.106110 2.740629 4.103512 4.582134 6.206292 5.454613 5.826535 12.142658 7.629893 13.598822 9.785472 9.604836 11.119438 11.967680 10.752575 13.923859 14.070711 2.554193 3.146700 3.794803 1.786758 0.000000 7.137291 13.626481 12.706470 7.330981 2.209385 2.794994 3.516489 1.105308 2.782655 3.413733 3.618741 5.088027 4.534270 4.691735 10.829540 6.433351 12.246145 8.500847 8.403234 9.789854 10.724995 9.578032 12.444257 12.792512 3.795187 3.832151 4.380951 1.786235 1.792251 0.000000 8.665838 14.524234 13.501633 8.427139 2.183954 3.521982 2.739280 2.737334 1.105272 4.735578 4.016099 6.279517 5.978960 5.424024 12.182869 7.706700 13.552313 9.763835 9.894626 10.991658 12.257482 11.185851 13.886822 13.772254 2.495115 3.754891 3.114500 3.752687 2.491749 3.113217 0.000000 7.655415 13.045142 11.991589 7.144245 2.213369 2.860481 2.777768 3.505298 1.105734 4.216432 2.866878 5.218247 5.215588 4.193134 10.910763 6.565090 12.231511 8.510831 8.782733 9.673025 11.094419 10.116418 12.626675 12.320175 3.093397 3.811613 2.580718 4.386696 3.761794 3.813396 1.783571 0.000000 7.654914 13.349523 12.172546 7.145584 2.213821 2.859743 3.505587 2.781135 1.105788 4.211044 2.873627 5.218365 5.211536 4.198003 10.913033 6.565438 12.228448 8.511945 8.782988 9.675020 11.097022 10.117661 12.433436 12.488072 3.764161 4.387434 3.810962 3.814826 3.096300 2.586030 1.783722 1.793882 0.000000 4.885597 11.627420 11.235023 5.907655 2.763417 2.184987 2.939910 2.918844 4.277510 1.095909 3.429796 3.433065 2.155992 3.908392 9.016333 4.665662 10.541179 6.805492 6.293824 8.211651 8.608407 7.295658 11.117127 11.076069 3.834798 2.317192 3.494882 2.290239 3.819406 3.463017 4.915852 4.721140 4.712052 0.000000 5.892401 11.119947 9.950209 5.056513 2.826598 2.183217 3.928674 3.945410 2.517209 3.429972 1.093545 3.432529 3.911141 2.155912 8.848113 4.639900 10.130706 6.457858 6.882827 7.569283 9.135590 8.261742 10.424886 10.285564 4.686193 4.597765 3.792316 4.613436 4.699340 3.822606 3.599573 2.284806 2.300147 4.347741 0.000000 2.490085 9.347100 9.138244 4.066141 4.746310 3.462008 5.096199 5.088076 6.026163 2.175707 3.912071 2.178621 1.094290 3.437862 6.666078 2.736673 8.202876 4.630486 3.893496 6.025803 6.151905 4.817931 8.857000 8.834343 6.125693 4.557170 5.282485 4.549151 6.119421 5.267487 6.903542 6.233973 6.227922 2.484533 5.005407 0.000000 4.117227 8.700262 7.497767 2.675050 4.787243 3.462721 5.726548 5.740876 4.943287 3.907426 2.183359 2.169849 3.434159 1.094881 6.427045 2.681775 7.659617 4.092701 4.775605 5.107612 6.858774 6.171652 7.963155 7.813549 6.695254 6.044578 5.487549 6.060035 6.706912 5.513005 6.045527 4.678475 4.686473 5.003146 2.492766 4.335452 0.000000 6.174432 2.413457 3.294404 5.939054 12.563650 11.017806 13.140141 13.166101 13.247145 10.368373 10.331650 8.150541 8.979196 8.932647 2.156622 6.693554 1.103343 4.574722 4.764640 3.450322 2.589609 4.004436 2.185805 2.130605 14.242526 12.876860 12.901567 12.905959 14.266534 12.945876 14.337796 13.049135 13.064077 11.057423 10.988843 8.645096 8.547631 0.000000 4.473775 4.073722 2.692994 2.894795 9.612090 8.108218 10.362924 10.374694 10.002906 7.855451 7.127022 5.412974 6.629127 5.736415 2.196082 4.118910 2.794366 2.180900 3.453143 1.094272 3.469203 3.996888 3.118505 2.894405 11.430973 10.361834 10.063200 10.375738 11.441307 10.083263 11.108126 9.718747 9.723535 8.777447 7.577173 6.748722 5.084823 3.843504 0.000000 4.673344 3.976390 4.961759 5.289816 11.326367 9.806877 11.797518 11.807971 12.226082 8.931970 9.382661 6.998828 7.528270 8.057596 2.178395 5.603968 2.728990 3.895054 3.381830 3.451590 1.095803 2.168515 3.782528 3.864508 12.890968 11.382356 11.659524 11.395226 12.900769 11.676330 13.276138 12.138565 12.142798 9.462792 10.206857 6.982644 7.950184 2.299505 4.363391 0.000000 2.868999 5.949675 6.606426 4.501515 9.375670 7.927520 9.743102 9.748829 10.462677 6.857915 7.796316 5.344999 5.498442 6.635551 3.483866 4.196737 4.752346 3.481374 2.186675 3.995478 2.197836 1.092781 5.682786 5.744912 10.808662 9.204093 9.715520 9.211915 10.814253 9.723856 11.449354 10.487422 10.488870 7.227042 8.759768 4.757923 6.852951 4.686506 5.089649 2.521574 0.000000 6.248493 4.503412 4.015857 5.687363 12.183008 10.669383 13.032080 12.599713 12.759223 10.146429 9.901937 7.905068 8.823928 8.535774 2.777867 6.530835 2.187419 4.538472 4.973286 3.474210 3.480723 4.578542 1.103488 3.479551 14.098202 12.863531 12.936919 12.413124 13.697666 12.175755 13.843736 12.692229 12.376790 10.893555 10.476851 8.618273 8.076516 2.550995 3.632558 3.600461 5.356814 0.000000 6.340836 4.098242 2.735650 5.149061 11.781167 10.283479 12.652488 12.361674 12.171078 9.970882 9.327854 7.582923 8.710724 7.957304 2.850736 6.257076 2.196191 4.224689 5.125716 2.952312 4.094172 5.125698 1.102840 2.760156 13.710191 12.619607 12.449563 12.320583 13.440781 11.934881 13.268839 11.984312 11.764231 10.841093 9.756917 8.706647 7.306398 3.102557 2.558258 4.521426 6.104192 1.792065 0.000000 7.502651 3.747276 3.180006 6.654537 13.363607 11.842885 14.166271 13.920771 13.835403 11.412091 10.959113 9.062134 10.091694 9.569024 3.520352 7.666671 2.202284 5.531577 6.163129 4.210483 4.484801 5.774487 1.104815 2.795655 15.242152 14.054958 13.957611 13.801482 15.013023 13.524484 14.935238 13.649970 13.466711 12.218090 11.445369 9.949838 8.976864 2.513489 4.039087 4.481549 6.603483 1.793327 1.786191 0.000000 7.518677 0.996390 2.395083 6.738350 13.164208 11.678769 13.545924 14.104237 13.640526 11.256873 10.827494 8.991407 9.979233 9.485309 4.068580 7.669523 3.287626 5.719708 6.289436 4.599983 4.862346 5.965314 4.399644 1.968984 14.630359 13.415473 13.040385 13.998015 15.150649 14.021945 14.719969 13.174090 13.577275 12.043334 11.309931 9.848086 8.929989 3.395250 4.479617 4.910557 6.735848 5.336569 4.684601 4.418177 0.000000 0.7751205 0.0729372 0.0700652 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 13108 LenP2D= 40877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.70D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1053.27675406799 -1053.28805558826 -0.011301520269 -1053.62269021321 -0.334634624949 -1053.22298977918 0.399700434024 -1053.73529093567 -0.512301156491 -1053.77272901596 -0.037438080292 -1053.77734944250 -0.004620426539 -1053.77758494067 -0.000235498165 -1053.77761190447 -0.000026963799 -1053.77771152519 -0.000099620725 -1053.77770912904 0.000002396157 -1053.77771248299 -0.000003353960 -1053.77771250538 -0.000000022389 -1053.77771256325 -0.000000057865 -1053.77771257488 -0.000000011636 -1053.77771257563 -0.000000000742 -1053.77771257562 0.000000000010 -1053.77771257567 -0.000000000050 -1053.77771258 18 1.050195462547e+03 -6.221991322030e+03 2.235016116597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.56158300e-02 -5.00506389e-01 -2.88955709e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008144066 -0.038229709 0.009581801 0.027810569 -0.004037364 -0.014457532 -0.021081120 0.019663512 0.030988514 -0.011932904 0.025535694 -0.005773128 -0.048542596 0.005265642 0.001016716 -0.015071776 0.009002410 -0.001488210 0.005610007 -0.001585707 0.000099236 0.005656402 -0.001688989 0.000133634 0.009474200 -0.004101372 0.000583279 0.008819076 -0.008503058 0.001607317 0.014205816 0.007237943 -0.002386780 0.006611619 0.004332195 -0.001331235 -0.009741700 -0.016010536 0.004233170 -0.001313377 0.013194265 -0.003128887 0.001262591 0.014007901 -0.001986885 -0.039814095 0.025349362 -0.004139732 0.020340008 0.003930083 -0.000885510 0.039509896 0.014335370 -0.005802862 0.025662518 -0.033252088 0.007066873 -0.004115366 0.002936357 -0.001928426 -0.000682452 -0.013382121 0.003085725 -0.003281519 -0.003071822 0.000427376 0.002955679 -0.000675736 -0.007116914 -0.013125896 -0.019850993 -0.016178528 -0.005743395 0.001333974 -0.002009076 0.002358687 -0.006207788 0.001442371 0.002651325 0.003813673 0.004185963 0.002372163 -0.006274885 0.001361138 -0.005540223 0.002276804 0.001709028 0.002189747 0.001456931 -0.005730247 -0.004599338 -0.003622351 0.001063607 0.002879789 0.004793088 0.003703006 0.002381192 0.002548414 -0.005727672 -0.004948879 -0.003446917 0.001024132 -0.006612237 0.002846117 -0.000349375 0.006588966 -0.001877351 0.000166734 0.006999316 0.001125139 -0.000531583 0.004373918 -0.005024662 -0.000112748 0.001365271 0.005350077 -0.000268774 0.005393833 -0.002042662 0.000606606 -0.002065843 -0.006413423 0.001644187 -0.003062032 -0.003790997 -0.002956178 -0.003983675 0.004263101 -0.001109647 0.004972253 0.000953411 0.001182420 0.000957648 0.007539068 0.008487099 0.048542596 0.011450738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1053.80390415223 -1053.80407379412 -0.000169641885 -1053.80407328497 0.000000509152 -1053.80423915124 -0.000165866275 -1053.80423434534 0.000004805904 -1053.80424007357 -0.000005728225 -1053.80424008172 -0.000000008155 -1053.80424017086 -0.000000089143 -1053.80424017380 -0.000000002936 -1053.80424017452 -0.000000000726 -1053.80424017461 -0.000000000089 -1053.80424017464 -0.000000000024 -1053.80424017 12 1.048615126148e+03 -6.159282534783e+03 2.204537839708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833512 -18.814718 -18.770714 -14.008500 -10.040239 -9.998844 -9.970288 -9.944894 -9.933771 -9.929244 -9.929205 -9.925764 -9.923975 -9.920962 -9.919157 -9.914269 -9.913753 -9.911727 -9.909045 -9.907878 -9.895011 -9.886913 -9.886897 -9.886860 -1.029389 -1.020092 -0.940123 -0.857234 -0.797857 -0.787689 -0.751081 -0.738499 -0.700186 -0.684856 -0.680382 -0.660895 -0.620732 -0.618705 -0.616117 -0.597013 -0.572036 -0.558150 -0.547007 -0.533191 -0.523042 -0.496915 -0.479941 -0.466276 -0.453117 -0.448715 -0.423497 -0.419746 -0.415682 -0.413142 -0.408044 -0.400807 -0.396063 -0.393685 -0.390602 -0.381116 -0.379704 -0.374157 -0.355500 -0.352994 -0.352046 -0.346988 -0.340971 -0.333453 -0.332493 -0.325115 -0.322078 -0.316181 -0.312120 -0.310795 -0.308595 -0.299388 -0.290891 -0.288407 -0.280300 -0.279525 -0.246275 -0.239187 -0.236466 -0.232678 -0.220518 -0.202415 -0.087565 -0.060123 -0.042456 -0.039887 -0.024807 0.013433 0.035534 0.060975 0.070890 0.087656 0.094266 0.095300 0.096825 0.103966 0.109388 0.114739 0.117680 0.118117 0.118978 0.128363 0.132137 0.138872 0.146312 0.149370 0.154971 0.160336 0.161777 0.162499 0.165936 0.168628 0.171893 0.172898 0.176624 0.177417 0.186104 0.200644 0.205417 0.207640 0.216618 0.218883 0.227765 0.229518 0.233397 0.236522 0.238338 0.250131 0.253017 0.255175 0.259579 0.272545 0.273790 0.279437 0.282254 0.285567 0.297711 0.303658 0.307792 0.309384 0.320223 0.321091 0.323008 0.329724 0.340522 0.342123 0.350969 0.352348 0.354487 0.359663 0.363254 0.375953 0.380040 0.381200 0.386872 0.389182 0.390947 0.392473 0.397249 0.404404 0.409615 0.413859 0.418268 0.421276 0.429792 0.431054 0.441468 0.444264 0.450386 0.457526 0.463254 0.469534 0.476414 0.487299 0.490584 0.497928 0.502540 0.518081 0.524188 0.526403 0.537976 0.552132 0.582004 0.589413 0.593912 0.602339 0.611469 0.623348 0.627706 0.636663 0.649866 0.656599 0.663295 0.665700 0.687905 0.689358 0.710168 0.723053 0.735670 0.751582 0.772626 0.777802 0.804589 0.809637 0.815246 0.830714 0.838510 0.868411 0.891724 0.901392 0.907963 0.925725 0.931885 0.941208 0.948694 0.964076 0.965559 0.970883 0.978370 1.011202 1.019453 1.046316 1.050066 1.054759 1.064880 1.072892 1.085971 1.091043 1.106877 1.115124 1.124549 1.136789 1.137691 1.145863 1.147582 1.164210 1.172445 1.186065 1.198959 1.200915 1.238260 1.254103 1.276327 1.311477 1.317573 1.351811 1.375197 1.453351 1.468045 1.500850 1.515726 1.615100 1.703139 1.791752 22.286433 22.389349 22.437701 22.500138 22.537516 22.559870 22.572205 22.576115 22.591319 22.621372 22.627267 22.635841 22.644734 22.668375 22.688454 22.707708 22.713038 22.747500 22.778994 22.795227 31.557191 41.449970 41.531387 41.536900 29.115404 29.116074 29.116987 22.045747 15.957013 15.953637 15.953023 15.952350 15.956292 15.953084 15.955665 15.960382 15.954701 15.955317 15.955303 15.953282 15.953913 15.953810 15.953924 15.953930 15.956830 15.956326 15.956574 15.956496 2.371813 2.511351 2.856231 2.209212 1.514219 1.490044 1.453311 1.506110 1.596657 1.623012 1.634631 1.736738 1.333805 1.336575 1.565587 1.664525 1.647234 1.597113 1.558678 1.579046 1.799223 1.287648 1.390267 1.643506 1.325443 1.556432 1.376368 1.379804 1.671852 1.714439 1.416780 1.274203 1.382527 0.967488 1.547206 1.235598 1.274077 1.147713 1.736369 0.999222 1.701256 1.430520 1.416277 1.127095 1.133645 1.683982 1.055833 1.398836 1.434877 1.411303 1.531365 1.455964 1.269419 1.424313 1.385860 2.389200 1.358144 2.026453 2.159113 1.145612 1.566054 1.394322 1.637301 2.189723 1.388501 1.606085 1.766757 1.853748 1.560963 2.142257 1.101897 1.783889 1.281541 1.705120 1.124781 1.720285 1.237441 1.246182 1.892842 1.159608 1.155799 1.333678 1.594736 1.366929 1.418905 1.389235 1.270093 1.487358 1.118179 1.104197 1.565993 1.478722 1.229082 0.941720 1.165802 1.080571 1.304197 1.264443 1.091129 1.240035 1.491138 1.723869 1.239447 1.588292 1.512667 1.559118 1.299885 1.472722 1.671967 1.480831 1.746872 1.422079 1.483242 1.344703 1.302292 1.233299 1.333637 1.951071 1.450573 1.280116 1.612077 1.831512 1.630669 1.606244 1.781783 1.550980 1.651674 1.691102 2.096560 1.731051 2.073848 1.997949 1.973401 1.950639 1.257436 1.746276 1.978501 1.881553 1.857552 2.039130 2.302952 1.929990 2.179776 2.210119 1.839497 2.055563 1.914674 1.951850 1.841060 2.487930 1.931525 2.238920 2.806674 2.293913 1.946627 2.050166 1.969268 1.902882 2.319021 1.835389 1.818001 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.266669 -0.407874 -0.234883 -0.056236 0.130692 0.493705 -0.697755 -0.698247 -0.747900 -0.396287 -0.409882 0.330592 -0.398746 -0.404732 0.551671 0.051193 -0.350208 0.030442 0.230610 -0.501137 -0.441059 -0.361955 -0.695539 0.178971 0.210213 0.216493 0.224683 0.215668 0.210237 0.224800 0.218859 0.217629 0.218148 0.230083 0.252226 0.258987 0.268651 0.248459 0.288448 0.238584 0.253573 0.229477 0.245709 0.224069 0.376239 0.00000 -4.81321172e-01 -8.14304497e-01 1.97095306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2234 -2.0698 0.5010 2.4559 -109.7379 -139.9876 -141.1203 -8.6785 1.6724 1.3790 20.5440 -9.7057 -10.8383 -8.6785 1.6724 1.3790 21.6334 -46.6921 27.2933 -8.0638 -19.4284 26.8201 49.9656 11.9639 17.0987 27.4360 -16470.3114 -1355.7149 -643.0640 -51.8426 257.8991 -144.4474 10.4610 216.1268 64.2133 -3254.5016 -2985.7425 -326.9730 155.3349 95.1801 85.2583 0 -1053.8042402 5.766E-9 4.4E-5 15.2739605,-7.2159304,-8.05803,-6.4522737,1.2434192,1.0252771 C01 [X(C20H21N1O3)] -0.4813212 -0.8143045 0.1970953 @ 0.000080289 -0.000056902 0.000037348 -0.000105570 0.000094847 -0.000165454 -0.000045205 0.000198269 -0.000010038 0.000006276 -0.000015695 -0.000002173 -0.000009024 0.000011354 0.000022467 -0.000022501 0.000010953 -0.000011589 -0.000003812 -0.000004898 0.000004325 0.000000368 -0.000017370 -0.000024341 0.000021211 -0.000013227 0.000005318 0.000028597 -0.000005035 0.000008611 0.000029867 -0.000010720 -0.000010847 0.000039558 -0.000015748 0.000001226 -0.000028724 -0.000002136 -0.000009524 -0.000033736 0.000021971 0.000004199 -0.000012639 0.000013536 0.000025670 -0.000062366 0.000078507 -0.000023747 0.000077069 0.000013555 0.000039669 0.000022193 0.000022357 -0.000033906 -0.000060521 -0.000030368 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302.2188999999998 AuxInfo=1/0/N:23,7,8,9,13,14,21,10,11,22,20,17,12,15,6,18,19,16,24,5,4,2,3,1/E:(2,3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:45OOO1N2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;;s10s12;s11s12;;s1s4s12;s15;s4;s1s18;s15s18;s15;s19s21;s17;s2s3s17;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s17;s20;s21;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000041180 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:23,7,8,9,13,14,21,10,11,22,20,17,12,15,6,18,19,16,24,5,4,2,3,1/E:(2,3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:45OOO1N2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;;s10s12;s11s12;;s1s4s12;s15;s4;s1s18;s15s18;s15;s19s21;s17;s2s3s17;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s17;s20;s21;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27592.inp" -scrdir="/scratch/" chk=000041180-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 000041180 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000049 0.100173 0.025675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.133845e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1852.3253293967 282 660 282 86 86 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:23,7,8,9,13,14,21,10,11,22,20,17,12,15,6,18,19,16,24,5,4,2,3,1/E:(2,3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:45OOO1N2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;;s10s12;s11s12;;s1s4s12;s15;s4;s1s18;s15s18;s15;s19s21;s17;s2s3s17;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s17;s20;s21;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.951278 0.000000 6.775652 2.321079 0.000000 2.325303 6.337541 5.443962 0.000000 6.663932 12.885634 12.073455 6.783946 0.000000 5.161557 11.372084 10.586768 5.256957 1.546014 0.000000 7.174003 13.311278 12.698012 7.529517 1.559453 2.531260 0.000000 7.177122 13.737562 12.945344 7.536309 1.559196 2.532624 2.543527 0.000000 7.648305 13.436794 12.403308 7.328733 1.550260 2.573908 2.519998 2.520190 0.000000 4.266806 10.869844 10.335360 4.963704 2.570820 1.424037 3.090739 3.082121 3.901601 0.000000 4.930193 10.573090 9.575203 4.411257 2.605580 1.420794 3.650949 3.662575 2.917952 2.430157 0.000000 2.477750 8.604233 7.918049 2.518431 4.413566 2.867920 5.129282 5.133636 5.228082 2.449168 2.452509 0.000000 2.861368 9.546482 9.095671 3.778495 3.877581 2.472090 4.398054 4.394178 5.044726 1.405442 2.817782 1.421466 0.000000 3.780975 9.201172 8.211595 3.004473 3.901151 2.468890 4.811615 4.822290 4.324455 2.812605 1.408210 1.419296 2.446824 0.000000 4.176109 3.276110 3.243657 3.792378 10.420935 8.875021 11.036582 11.044678 11.092324 8.275252 8.177246 6.010325 6.902367 6.779584 0.000000 1.447068 7.223188 6.613549 1.329838 5.870653 4.324884 6.539440 6.544402 6.639158 3.792552 3.778854 1.457135 2.512189 2.485120 4.554642 0.000000 5.713240 2.420696 2.485380 5.125297 11.859870 10.316946 12.501313 12.502190 12.453227 9.777818 9.536328 7.466863 8.416594 8.128872 1.538064 6.021156 0.000000 2.293296 5.186665 4.586778 1.418005 8.022146 6.478018 8.688819 8.695238 8.673712 5.975332 5.759777 3.627337 4.653029 4.365881 2.419044 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3.114500 3.752687 2.491749 3.113217 0.000000 7.655414 13.045141 11.991589 7.144245 2.213368 2.860480 2.777768 3.505297 1.105735 4.216431 2.866878 5.218247 5.215588 4.193133 10.910763 6.565089 12.231511 8.510831 8.782733 9.673024 11.094419 10.116417 12.626674 12.320175 3.093397 3.811613 2.580718 4.386695 3.761794 3.813396 1.783571 0.000000 7.654914 13.349523 12.172547 7.145584 2.213821 2.859744 3.505587 2.781135 1.105788 4.211044 2.873628 5.218365 5.211536 4.198003 10.913033 6.565438 12.228448 8.511945 8.782989 9.675020 11.097022 10.117661 12.433436 12.488073 3.764161 4.387434 3.810963 3.814826 3.096301 2.586030 1.783723 1.793882 0.000000 4.885596 11.627420 11.235024 5.907656 2.763418 2.184987 2.939909 2.918844 4.277510 1.095910 3.429796 3.433065 2.155992 3.908393 9.016333 4.665662 10.541179 6.805493 6.293824 8.211651 8.608407 7.295658 11.117127 11.076069 3.834798 2.317193 3.494882 2.290240 3.819406 3.463018 4.915853 4.721140 4.712053 0.000000 5.892401 11.119947 9.950209 5.056514 2.826598 2.183218 3.928674 3.945410 2.517209 3.429972 1.093546 3.432530 3.911142 2.155912 8.848114 4.639900 10.130707 6.457858 6.882828 7.569283 9.135591 8.261742 10.424886 10.285564 4.686193 4.597765 3.792316 4.613436 4.699341 3.822607 3.599573 2.284806 2.300147 4.347741 0.000000 2.490085 9.347100 9.138244 4.066141 4.746310 3.462007 5.096198 5.088076 6.026163 2.175707 3.912071 2.178621 1.094290 3.437862 6.666078 2.736674 8.202876 4.630487 3.893496 6.025802 6.151906 4.817931 8.857000 8.834344 6.125693 4.557170 5.282485 4.549151 6.119421 5.267487 6.903542 6.233972 6.227922 2.484533 5.005407 0.000000 4.117227 8.700262 7.497768 2.675051 4.787242 3.462721 5.726548 5.740876 4.943287 3.907426 2.183358 2.169850 3.434159 1.094880 6.427045 2.681775 7.659617 4.092701 4.775605 5.107613 6.858774 6.171652 7.963155 7.813549 6.695254 6.044578 5.487549 6.060036 6.706912 5.513005 6.045527 4.678474 4.686473 5.003146 2.492766 4.335452 0.000000 6.174433 2.413456 3.294403 5.939053 12.563650 11.017806 13.140141 13.166101 13.247146 10.368373 10.331650 8.150541 8.979197 8.932647 2.156622 6.693554 1.103342 4.574722 4.764641 3.450322 2.589609 4.004437 2.185805 2.130605 14.242527 12.876860 12.901568 12.905960 14.266534 12.945877 14.337797 13.049135 13.064077 11.057423 10.988844 8.645097 8.547631 0.000000 4.473775 4.073722 2.692994 2.894795 9.612090 8.108218 10.362924 10.374695 10.002907 7.855451 7.127022 5.412975 6.629127 5.736416 2.196083 4.118910 2.794366 2.180900 3.453144 1.094273 3.469203 3.996888 3.118504 2.894406 11.430974 10.361834 10.063200 10.375738 11.441307 10.083263 11.108126 9.718747 9.723535 8.777447 7.577173 6.748722 5.084823 3.843505 0.000000 4.673344 3.976390 4.961759 5.289816 11.326367 9.806877 11.797518 11.807971 12.226082 8.931970 9.382660 6.998828 7.528270 8.057597 2.178395 5.603969 2.728991 3.895054 3.381829 3.451590 1.095802 2.168515 3.782529 3.864508 12.890968 11.382356 11.659524 11.395226 12.900769 11.676330 13.276137 12.138564 12.142798 9.462792 10.206857 6.982643 7.950184 2.299506 4.363391 0.000000 2.868999 5.949675 6.606426 4.501514 9.375669 7.927520 9.743102 9.748829 10.462676 6.857915 7.796315 5.344999 5.498442 6.635551 3.483866 4.196737 4.752346 3.481374 2.186674 3.995478 2.197836 1.092781 5.682787 5.744912 10.808661 9.204092 9.715520 9.211915 10.814252 9.723857 11.449354 10.487421 10.488870 7.227042 8.759768 4.757923 6.852951 4.686507 5.089650 2.521574 0.000000 6.248493 4.503412 4.015856 5.687363 12.183008 10.669383 13.032080 12.599713 12.759223 10.146430 9.901936 7.905068 8.823928 8.535774 2.777867 6.530835 2.187419 4.538472 4.973286 3.474210 3.480722 4.578542 1.103488 3.479550 14.098202 12.863530 12.936919 12.413125 13.697666 12.175756 13.843736 12.692228 12.376790 10.893555 10.476851 8.618273 8.076516 2.550995 3.632558 3.600462 5.356814 0.000000 6.340837 4.098242 2.735650 5.149061 11.781167 10.283479 12.652488 12.361675 12.171079 9.970883 9.327853 7.582923 8.710724 7.957304 2.850737 6.257076 2.196192 4.224689 5.125716 2.952312 4.094172 5.125698 1.102841 2.760156 13.710192 12.619607 12.449563 12.320583 13.440781 11.934881 13.268839 11.984311 11.764231 10.841093 9.756917 8.706648 7.306399 3.102557 2.558258 4.521426 6.104193 1.792065 0.000000 7.502652 3.747276 3.180006 6.654537 13.363607 11.842885 14.166271 13.920772 13.835403 11.412092 10.959113 9.062135 10.091694 9.569025 3.520352 7.666671 2.202285 5.531577 6.163129 4.210484 4.484801 5.774488 1.104816 2.795655 15.242152 14.054958 13.957612 13.801483 15.013024 13.524485 14.935238 13.649970 13.466711 12.218091 11.445369 9.949838 8.976865 2.513489 4.039087 4.481550 6.603483 1.793327 1.786191 0.000000 7.518677 0.996390 2.395083 6.738350 13.164208 11.678769 13.545924 14.104238 13.640527 11.256874 10.827493 8.991407 9.979233 9.485309 4.068579 7.669523 3.287625 5.719707 6.289436 4.599983 4.862346 5.965314 4.399644 1.968984 14.630360 13.415473 13.040385 13.998015 15.150649 14.021946 14.719969 13.174090 13.577275 12.043334 11.309931 9.848086 8.929989 3.395250 4.479617 4.910557 6.735848 5.336568 4.684601 4.418177 0.000000 C20H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:23,7,8,9,13,14,21,10,11,22,20,17,12,15,6,18,19,16,24,5,4,2,3,1/E:(2,3,4)(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:45OOO1N2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;;s10s12;s11s12;;s1s4s12;s15;s4;s1s18;s15s18;s15;s19s21;s17;s2s3s17;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s17;s20;s21;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7751206 0.0729372 0.0700652 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 13108 LenP2D= 40877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.70D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1053.33098776554 -1053.32386730070 0.007120464843 -1053.64024450612 -0.316377205415 -1053.40220327786 0.238041228255 -1053.77173201296 -0.369528735095 -1053.79820563264 -0.026473619682 -1053.80360955256 -0.005403919922 -1053.80402491872 -0.000415366162 -1053.80408120788 -0.000056289158 -1053.80408545867 -0.000004250795 -1053.80419869466 -0.000113235987 -1053.80419847300 0.000000221659 -1053.80419914572 -0.000000672722 -1053.80419923049 -0.000000084764 -1053.80419924846 -0.000000017975 -1053.80419924994 -0.000000001473 -1053.80419925004 -0.000000000102 -1053.80419925000 0.000000000033 -1053.80419925 18 1.048615316448e+03 -6.159282764057e+03 2.204537918963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738736. IVT= 261628 IEndB= 261628 NGot= 4160749568 MDV= 3364343285 LenX= 3364343285 LenY= 3364263320 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490559. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 9.81D+02 2.58D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.15D+02 3.00D+00. 135 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 7.84D-01 7.04D-02. 135 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 5.43D-04 1.65D-03. 87 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.30D-07 2.90D-05. 14 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.01D-11 3.67D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.22D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 643 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.570 -12.186 214.219 4.107 10.476 141.772 690.518 -17.858 474.982 7.676 45.293 224.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3089.700S Tue May 9 12:38:24 2017 -18.83351 -18.81472 -18.77071 -14.00850 -10.04024 -9.99884 -9.97029 -9.94489 -9.93377 -9.92924 -9.92920 -9.92576 -9.92398 -9.92097 -9.91916 -9.91427 -9.91375 -9.91173 -9.90904 -9.90788 -9.89501 -9.88691 -9.88689 -9.88685 -1.02939 -1.02009 -0.94012 -0.85723 -0.79786 -0.78769 -0.75108 -0.73850 -0.70019 -0.68486 -0.68038 -0.66090 -0.62073 -0.61870 -0.61612 -0.59701 -0.57204 -0.55815 -0.54701 -0.53319 -0.52304 -0.49691 -0.47994 -0.46628 -0.45312 -0.44871 -0.42349 -0.41974 -0.41568 -0.41314 -0.40804 -0.40081 -0.39606 -0.39368 -0.39060 -0.38111 -0.37970 -0.37416 -0.35550 -0.35299 -0.35205 -0.34699 -0.34097 -0.33345 -0.33249 -0.32512 -0.32208 -0.31618 -0.31212 -0.31080 -0.30860 -0.29939 -0.29089 -0.28841 -0.28030 -0.27953 -0.24627 -0.23918 -0.23647 -0.23268 -0.22052 -0.20242 -0.08757 -0.06012 -0.04246 -0.03988 -0.02481 0.01344 0.03553 0.06098 0.07090 0.08766 0.09427 0.09530 0.09683 0.10397 0.10939 0.11474 0.11769 0.11812 0.11898 0.12837 0.13214 0.13887 0.14631 0.14937 0.15497 0.16034 0.16178 0.16250 0.16594 0.16863 0.17189 0.17290 0.17663 0.17742 0.18611 0.20065 0.20541 0.20764 0.21662 0.21889 0.22777 0.22952 0.23340 0.23653 0.23835 0.25014 0.25303 0.25521 0.25958 0.27255 0.27379 0.27944 0.28226 0.28557 0.29774 0.30366 0.30781 0.30939 0.32022 0.32110 0.32300 0.32974 0.34053 0.34213 0.35099 0.35234 0.35450 0.35967 0.36327 0.37597 0.38005 0.38121 0.38688 0.38918 0.39095 0.39248 0.39727 0.40441 0.40961 0.41387 0.41828 0.42127 0.42980 0.43107 0.44148 0.44425 0.45041 0.45754 0.46326 0.46954 0.47642 0.48730 0.49059 0.49794 0.50256 0.51809 0.52419 0.52642 0.53799 0.55214 0.58200 0.58941 0.59390 0.60234 0.61147 0.62335 0.62771 0.63667 0.64984 0.65660 0.66329 0.66570 0.68791 0.68934 0.71016 0.72306 0.73568 0.75159 0.77264 0.77781 0.80461 0.80963 0.81525 0.83071 0.83852 0.86841 0.89173 0.90140 0.90798 0.92573 0.93188 0.94121 0.94871 0.96408 0.96555 0.97089 0.97838 1.01120 1.01945 1.04631 1.05005 1.05475 1.06488 1.07289 1.08598 1.09104 1.10687 1.11510 1.12454 1.13678 1.13769 1.14588 1.14758 1.16421 1.17245 1.18606 1.19897 1.20091 1.23826 1.25411 1.27633 1.31149 1.31758 1.35183 1.37520 1.45336 1.46806 1.50086 1.51573 1.61510 1.70313 1.79175 22.28643 22.38935 22.43770 22.50014 22.53752 22.55987 22.57220 22.57612 22.59132 22.62138 22.62727 22.63584 22.64474 22.66838 22.68845 22.70771 22.71304 22.74750 22.77899 22.79523 31.55720 41.44997 41.53139 41.53690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.266700 -0.407885 -0.234911 -0.056269 0.130871 0.493590 -0.697767 -0.698251 -0.747942 -0.396316 -0.409854 0.330620 -0.398722 -0.404771 0.551871 0.051291 -0.350257 0.030446 0.230581 -0.501248 -0.441076 -0.361916 -0.695529 0.179013 0.210194 0.216494 0.224679 0.215673 0.210236 0.224797 0.218845 0.217618 0.218140 0.230118 0.252190 0.258977 0.268651 0.248453 0.288445 0.238585 0.253555 0.229479 0.245701 0.224066 0.376234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.266700 -0.031651 -0.234911 -0.056269 0.130871 0.493590 -0.046400 -0.047546 -0.093339 -0.166198 -0.157664 0.330620 -0.139744 -0.136120 0.551871 0.051291 -0.101804 0.030446 0.230581 -0.212803 -0.202490 -0.108361 0.003717 0.179013 0.00000 4.88429711e-01 8.21806384e-01 1.39179651e-01 4.40569507e+02 -1.21856246e+01 2.14218958e+02 4.10653105e+00 1.04763403e+01 1.41771559e+02 -17.7355 -4.2202 -1.9074 -0.0009 -0.0004 0.0007 13.7622 24.7784 34.5919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.6457 24.7025 34.5631 41.3872 49.9114 58.5412 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