Gaussian 09 GINC-KIMIK2020 CBGUSER 000054744 EM64L-G09RevD.01 19-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 268.1827999999999 0 1 AuxInfo=1/0/N:10,11,20,9,21,18,17,15,7,16,14,13,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41O1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s15;s14;s16s17;s2s3s14;s16;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21366.inp" -scrdir="/scratch/" chk=000054744.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 000054744 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 17 19 16 33 18 20 18 34 35 36 37 38 39 40 41 1.2204 1.3671 1.4317 1.2366 1.4861 1.2988 1.3641 1.3566 1.0133 1.523 1.5154 1.5231 1.5284 1.5285 1.0982 1.0956 1.0949 1.0971 1.0941 1.095 1.0965 1.095 1.0962 1.0943 1.4454 1.401 1.4007 1.3948 1.4572 1.395 1.0874 1.3949 1.4913 1.3949 1.0871 1.0868 1.0953 1.0954 1.0946 1.0942 1.0939 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 17 13 13 16 15 15 18 14 14 18 16 16 17 2 2 3 16 16 16 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 17 19 19 16 33 33 18 20 20 18 34 34 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 116.759 105.7951 108.9951 123.9616 127.035 109.1795 103.9094 109.185 110.9797 112.2418 110.9901 110.7189 110.7298 109.4694 110.432 107.4708 107.917 128.0148 126.2346 105.7506 111.404 112.362 110.7148 108.8205 106.9338 106.3338 112.38 112.5507 109.8037 108.5841 106.4794 106.7117 112.2378 110.2246 111.8952 107.286 108.4984 106.4267 115.5498 125.5365 118.9136 121.7091 119.1282 119.1627 120.4204 120.897 118.6826 120.4186 121.1171 118.4527 119.9932 120.0232 119.9836 119.9958 120.6847 119.3195 120.0092 120.742 119.2487 124.2077 111.4632 124.3291 111.441 110.8926 110.0802 106.998 108.4705 108.8556 110.14 110.1651 108.1423 110.7072 108.7721 108.8525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 17 17 13 13 33 33 15 15 20 20 15 15 15 18 18 18 14 14 34 34 2 2 2 2 2 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 18 18 18 18 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 17 19 17 19 16 33 16 33 18 34 18 34 2 3 2 3 18 20 18 20 17 35 17 35 36 37 38 36 37 38 16 35 16 35 -0.0128 -179.9385 61.0618 -61.3428 179.8036 118.4226 -0.0456 -118.5285 0.0689 179.9632 179.9501 0.0277 0.9334 -178.989 -0.0645 -179.9662 178.9138 -0.9879 -55.3706 67.4643 -173.6753 58.5811 -178.584 -59.7237 -176.5786 -53.7437 65.1167 -179.914 0.0103 62.8636 -117.2122 -62.6801 117.2441 -172.4224 -50.0149 68.7159 -51.2175 71.19 -170.0793 73.617 -163.9754 -45.2447 -59.0752 63.8931 -177.3912 177.9172 -59.1145 59.6012 60.4385 -176.5932 -57.8775 -55.5558 -175.0768 66.7028 67.4455 -52.0755 -170.296 -175.3511 65.1279 -53.0926 -29.9867 150.004 149.9044 -30.1049 179.995 -0.008 0.0043 -179.9987 -179.9871 -1.2469 0.0038 178.7441 -0.0019 179.9703 -179.9989 -0.0267 89.9351 -89.9905 -90.0679 90.0065 -0.0144 -179.9927 -178.7877 1.234 0.0168 -179.8808 179.9951 0.0975 -157.2758 -38.1922 82.329 22.7459 141.8296 -97.6493 -0.0087 179.8905 -179.9813 -0.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12482 LenP2D= 39918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.26D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00362 0.00395 0.00398 0.00505 0.00544 0.00654 0.00992 0.01195 0.01277 0.01634 0.01967 0.02011 0.02112 0.02139 0.02147 0.02168 0.02188 0.02269 0.02672 0.02750 0.03348 0.03564 0.04621 0.04918 0.04964 0.05216 0.05449 0.05491 0.05652 0.05677 0.05720 0.05816 0.06449 0.07156 0.07337 0.08166 0.09416 0.10294 0.10778 0.13301 0.14232 0.14611 0.15380 0.15751 0.15951 0.15985 0.16000 0.16003 0.16011 0.16013 0.16025 0.16039 0.16052 0.16093 0.16098 0.16144 0.16225 0.16318 0.16412 0.17456 0.18462 0.19310 0.21560 0.22375 0.23351 0.24197 0.24271 0.24592 0.25001 0.25385 0.26661 0.28112 0.28969 0.29598 0.30045 0.30428 0.30534 0.31918 0.33176 0.33511 0.33868 0.34023 0.34086 0.34130 0.34179 0.34197 0.34224 0.34248 0.34279 0.34289 0.34322 0.34344 0.34380 0.34440 0.34482 0.34922 0.35183 0.35193 0.35472 0.36130 0.39403 0.40682 0.41497 0.43680 0.44514 0.45269 0.46013 0.47174 0.47947 0.48611 0.50488 0.51718 0.63798 0.89438 0.93705 1.96614 RFO step: Lambda=-4.88054169D-08. 1 2 3 0.00234680 0.00000211 0.00000000 0.00000160 0.00000022 0.00000022 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 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 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 2.37471 2.63205 2.80350 2.38852 2.82976 2.51171 2.65144 2.66432 1.95855 2.96759 2.93893 2.92931 2.92432 2.92074 2.09711 2.08679 2.08173 2.08676 2.08816 2.08920 2.08843 2.08784 2.08953 2.08675 2.83231 2.72555 2.68978 2.69784 2.82641 2.66417 2.06856 2.68111 2.86410 2.64822 2.06344 2.07116 2.08666 2.08448 2.09284 2.08299 2.08353 2.07616 2.01855 1.86998 1.91518 2.23064 2.13730 1.94274 1.83038 1.90660 1.92306 1.96145 1.89450 1.94726 1.95547 1.83186 1.93031 1.88801 1.90690 2.21326 2.24550 1.82440 1.91386 1.92629 1.93133 1.91492 1.89173 1.88517 1.95156 1.93297 1.92141 1.89444 1.87672 1.88458 1.92609 1.91918 1.96081 1.89077 1.88933 1.87563 1.98441 2.11146 2.18712 2.25311 1.97346 2.05618 2.06352 2.20304 2.01660 2.15747 2.02572 2.09994 2.05620 2.11183 2.11506 2.13503 2.05764 2.09052 2.09787 2.09599 2.08933 2.08688 1.95521 2.24086 1.94630 1.94690 1.93195 1.89157 1.87070 1.87314 1.92207 1.92466 1.82374 1.90544 1.94277 1.94419 -0.01325 3.10713 1.05281 -1.05117 3.14092 2.10410 0.02490 -2.00291 -0.01385 -3.13547 -3.12928 0.02001 0.02482 -3.10907 -0.00469 3.11591 3.12518 -0.03740 -1.02504 1.15004 -3.06573 0.99794 -3.11015 -1.04274 3.11312 -0.99498 1.07243 3.12245 -0.02703 1.03008 -2.11941 -1.12459 2.00911 -3.13838 -1.02686 1.05888 -0.97317 1.13835 -3.05910 1.15828 -3.01339 -0.92765 -1.00680 1.10849 -3.09178 3.08728 -1.08061 1.00230 0.99954 3.11483 -1.08544 -0.99164 -3.07646 1.11862 1.19282 -0.89200 -2.98010 -3.01403 1.18433 -0.90377 -2.92823 0.18068 0.23577 -2.93850 3.10623 -0.04392 -0.00137 3.13167 -3.12389 0.00627 -0.01098 3.11919 0.01083 -3.13035 -3.12312 0.01889 2.85736 -0.30777 -0.29258 2.82547 0.01365 -3.11249 -3.11605 0.04099 -0.00382 3.13678 3.12229 -0.02030 -2.56184 -0.44411 1.64035 0.59573 2.71345 -1.48527 -0.00828 3.13430 3.13289 -0.00771 0.00002 0.00001 -0.00001 0.00005 -0.00001 0.00004 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 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-0.00041 -0.00042 0.00015 0.00013 0.00033 0.00042 -0.00014 -0.00005 -0.00007 0.00003 -0.00006 0.00004 -0.00036 -0.00071 -0.00038 -0.00073 0.00004 -0.00001 -0.00006 -0.00011 0.00005 -0.00003 0.00010 0.00003 0.00254 0.00249 0.00260 0.00249 0.00244 0.00254 -0.00003 0.00004 -0.00013 -0.00006 0.00002 -0.00003 0.00007 0.00002 -0.00001 -0.00001 -0.00012 0.00010 0.00008 0.00002 0.00011 -0.00001 0.00003 -0.00007 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00018 -0.00005 0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00008 -0.00006 0.00012 -0.00007 -0.00006 0.00003 0.00002 0.00004 -0.00007 0.00004 0.00012 -0.00008 0.00003 -0.00001 0.00000 -0.00005 0.00006 -0.00008 0.00002 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00004 0.00009 0.00002 -0.00012 -0.00013 0.00010 0.00001 0.00008 -0.00017 0.00009 -0.00007 0.00000 0.00007 0.00004 0.00001 -0.00005 -0.00007 0.00002 0.00005 0.00001 -0.00002 0.00001 0.00015 -0.00010 -0.00005 -0.00005 0.00001 0.00004 -0.00002 -0.00005 0.00007 -0.00002 -0.00006 -0.00005 0.00004 0.00004 0.00005 -0.00035 -0.00062 -0.00023 -0.00022 -0.00022 -0.00006 -0.00010 -0.00017 0.00013 0.00067 -0.00022 0.00004 0.00031 0.00057 -0.00011 -0.00068 -0.00061 -0.00118 0.00002 0.00004 -0.00005 0.00005 0.00006 -0.00002 0.00009 0.00010 0.00002 0.00030 0.00003 0.00033 0.00006 0.00036 0.00009 0.00031 0.00026 0.00030 0.00020 0.00015 0.00019 0.00024 0.00019 0.00023 -0.00041 -0.00040 -0.00039 -0.00039 -0.00037 -0.00037 -0.00032 -0.00030 -0.00030 -0.00017 -0.00018 -0.00020 -0.00008 -0.00009 -0.00011 -0.00012 -0.00013 -0.00016 0.00169 0.00111 0.00230 0.00171 -0.00029 -0.00010 0.00032 0.00051 0.00017 0.00028 -0.00035 -0.00024 -0.00006 0.00008 -0.00022 -0.00008 -0.00238 -0.00267 -0.00220 -0.00249 0.00009 0.00005 -0.00003 -0.00007 0.00019 0.00007 0.00024 0.00011 0.00304 0.00299 0.00311 0.00300 0.00295 0.00307 -0.00021 -0.00009 -0.00035 -0.00023 2.37473 2.63202 2.80357 2.38854 2.82975 2.51170 2.65132 2.66443 1.95863 2.96761 2.93904 2.92930 2.92435 2.92067 2.09711 2.08677 2.08175 2.08676 2.08816 2.08921 2.08845 2.08785 2.08953 2.08677 2.83213 2.72550 2.68979 2.69779 2.82638 2.66418 2.06857 2.68113 2.86411 2.64825 2.06344 2.07116 2.08669 2.08447 2.09284 2.08298 2.08354 2.07616 2.01853 1.86990 1.91512 2.23076 2.13723 1.94268 1.83041 1.90663 1.92310 1.96138 1.89455 1.94738 1.95539 1.83189 1.93030 1.88801 1.90685 2.21332 2.24542 1.82442 1.91384 1.92626 1.93137 1.91491 1.89173 1.88520 1.95155 1.93301 1.92144 1.89443 1.87669 1.88455 1.92607 1.91916 1.96079 1.89080 1.88932 1.87567 1.98450 2.11148 2.18700 2.25299 1.97356 2.05619 2.06360 2.20287 2.01669 2.15741 2.02572 2.10001 2.05623 2.11184 2.11501 2.13495 2.05767 2.09056 2.09788 2.09596 2.08935 2.08703 1.95511 2.24081 1.94626 1.94691 1.93199 1.89155 1.87065 1.87321 1.92206 1.92460 1.82369 1.90548 1.94281 1.94423 -0.01360 3.10652 1.05258 -1.05140 3.14070 2.10404 0.02481 -2.00308 -0.01372 -3.13480 -3.12951 0.02005 0.02513 -3.10850 -0.00480 3.11524 3.12458 -0.03857 -1.02502 1.15008 -3.06578 0.99799 -3.11009 -1.04276 3.11320 -0.99488 1.07245 3.12275 -0.02700 1.03041 -2.11935 -1.12423 2.00921 -3.13807 -1.02660 1.05917 -0.97297 1.13850 -3.05891 1.15852 -3.01320 -0.92742 -1.00722 1.10809 -3.09217 3.08689 -1.08098 1.00194 0.99922 3.11453 -1.08574 -0.99180 -3.07664 1.11842 1.19274 -0.89210 -2.98022 -3.01415 1.18420 -0.90392 -2.92654 0.18178 0.23807 -2.93679 3.10594 -0.04402 -0.00104 3.13218 -3.12372 0.00656 -0.01133 3.11895 0.01078 -3.13027 -3.12333 0.01881 2.85499 -0.31044 -0.29477 2.82299 0.01374 -3.11244 -3.11608 0.04092 -0.00363 3.13685 3.12252 -0.02018 -2.55879 -0.44112 1.64346 0.59873 2.71640 -1.48220 -0.00849 3.13421 3.13254 -0.00794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.008817 0.002347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.292207e-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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 17 19 16 33 18 20 18 34 35 36 37 38 39 40 41 1.2566 1.3928 1.4835 1.264 1.4974 1.3291 1.4031 1.4099 1.0364 1.5704 1.5552 1.5501 1.5475 1.5456 1.1097 1.1043 1.1016 1.1043 1.105 1.1056 1.1052 1.1048 1.1057 1.1043 1.4988 1.4423 1.4234 1.4276 1.4957 1.4098 1.0946 1.4188 1.5156 1.4014 1.0919 1.096 1.1042 1.1031 1.1075 1.1023 1.1026 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 17 13 13 16 15 15 18 14 14 18 16 16 17 2 2 3 16 16 16 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 17 19 19 16 33 33 18 20 20 18 34 34 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 115.6541 107.1421 109.7315 127.8062 122.4583 111.3107 104.873 109.2404 110.1831 112.3826 108.547 111.5697 112.0404 104.9579 110.5986 108.1751 109.2574 126.8106 128.6576 104.5302 109.6561 110.3685 110.657 109.7167 108.3882 108.0124 111.8162 110.7508 110.0887 108.5435 107.5281 107.9787 110.3566 109.9609 112.346 108.3329 108.2505 107.4655 113.6983 120.9776 125.313 129.0938 113.071 117.8105 118.231 126.2248 115.5425 123.6141 116.0652 120.3175 117.8114 120.9988 121.1838 122.3281 117.8942 119.7777 120.1988 120.0913 119.7098 119.5695 112.0253 128.392 111.5149 111.5493 110.6925 108.3792 107.183 107.3233 110.1268 110.275 104.4928 109.1737 111.3127 111.3936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 17 17 13 13 33 33 15 15 20 20 15 15 15 18 18 18 14 14 34 2 2 2 2 2 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 18 18 18 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 17 19 17 19 16 33 16 33 18 34 18 34 2 3 2 3 18 20 18 20 17 35 17 35 36 37 38 36 37 38 16 35 16 -0.759 178.0257 60.3216 -60.2278 179.9615 120.5561 1.4268 -114.7582 -0.7933 -179.649 -179.2948 1.1464 1.4222 -178.1367 -0.2689 178.5287 179.0598 -2.1426 -58.7307 65.8927 -175.6533 57.178 -178.1987 -59.7446 178.3685 -57.0082 61.4459 178.9033 -1.549 59.0193 -121.433 -64.434 115.1137 -179.8158 -58.8349 60.6691 -55.7584 65.2225 -175.2735 66.3647 -172.6544 -53.1504 -57.6856 63.5118 -177.146 176.8881 -61.9145 57.4277 57.2692 178.4665 -62.1912 -56.8166 -176.2683 64.0924 68.3437 -51.1081 -170.7474 -172.691 67.8573 -51.782 -167.7754 10.3519 13.5088 -168.3639 177.9737 -2.5163 -0.0784 179.4317 -178.9858 0.3594 -0.629 178.7162 0.6206 -179.3558 -178.9413 1.0822 163.7149 -17.6338 -16.7636 161.8878 0.7822 -178.3327 -178.5364 2.3487 -0.2191 179.724 178.894 -1.1628 -146.7825 -25.4459 93.9853 34.1326 155.4692 -85.0996 -0.4745 179.5821 179.5014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,17,15,7,16,14,13,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41O1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s15;s14;s16s17;s2s3s14;s16;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.486872 0.000000 6.187238 2.301917 0.000000 3.552274 2.957745 3.313392 0.000000 2.323968 4.784327 4.545877 2.246646 0.000000 2.443818 4.332647 4.444133 1.486052 2.297704 0.000000 3.074752 4.934058 5.602630 2.452528 3.370880 1.522981 0.000000 1.220435 5.282334 5.089620 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4.044941 4.624898 3.536930 2.188810 4.006129 4.772863 1.105152 2.767427 4.609776 5.643263 6.788788 5.814746 7.005265 7.830155 7.932306 7.276454 7.545308 9.430062 2.517034 4.898702 5.016920 5.677977 1.782689 1.788262 0.000000 5.145291 8.525368 7.146694 2.750767 4.738908 2.808517 2.190331 4.257382 3.367360 2.861158 1.104837 3.992671 4.879567 6.313233 4.526052 5.681061 7.173735 6.924354 7.222035 5.893928 9.599033 3.097507 3.947595 2.903699 4.248469 3.876313 2.688256 3.215766 0.000000 5.271800 9.729911 8.069663 4.068582 5.556667 3.539799 2.185937 4.744704 4.094075 2.715978 1.105729 5.185635 6.260902 7.639159 6.092866 7.278679 8.608218 8.466289 8.364895 7.516621 10.664387 2.568417 4.220181 3.810496 5.157455 3.740411 3.059817 2.477759 1.792152 0.000000 4.871551 9.400360 7.809611 3.572995 5.216713 2.896457 2.214957 4.308291 2.777514 3.515855 1.104259 4.829491 6.003314 7.391592 5.908735 7.157562 8.414333 8.327928 8.079982 7.476383 10.321435 2.500471 2.912170 2.244436 3.824702 4.384110 3.864016 3.748569 1.790031 1.781839 0.000000 2.797709 3.834289 1.693487 3.259766 1.036420 3.361442 4.432620 2.196729 4.319249 4.320656 5.737353 2.151847 2.854120 3.018858 4.212482 5.326177 4.431043 5.396163 2.538310 6.713183 4.332438 4.803491 4.818519 5.190068 4.072996 3.701383 4.313148 5.355909 5.742247 6.520861 6.241368 0.000000 5.797423 5.805594 5.250112 2.275114 3.918129 3.740016 4.356742 4.546727 4.547980 4.367479 4.402419 2.522903 2.143228 3.427056 1.094637 2.178037 3.875776 3.424266 4.753662 2.766102 7.143544 5.422404 5.586191 4.412113 4.664937 4.837629 3.515122 5.209889 3.528468 5.167174 4.982043 4.581068 0.000000 7.671733 2.218411 3.847288 5.896462 5.349804 7.076247 8.130047 6.733067 7.889823 7.774456 8.848257 4.805059 3.444825 2.165421 3.873559 3.433281 1.091924 2.162421 2.611924 4.717134 3.576006 8.945851 8.809422 8.260821 7.430094 7.528164 7.059797 8.738172 8.236485 9.635399 9.437881 4.956234 4.967517 0.000000 8.835539 4.635060 5.822088 6.113224 6.467991 7.546614 8.396640 7.699507 8.328565 8.052262 8.704509 5.441967 3.956548 3.462878 3.422774 2.184824 2.165071 1.096009 4.637755 2.775097 6.049209 9.389129 9.373045 8.384831 8.029290 8.127120 7.119436 8.901657 7.852567 9.412805 9.305492 6.436550 4.343548 2.486873 0.000000 9.325967 6.721970 7.395658 5.937326 7.149955 7.428579 8.069116 8.082092 8.031997 7.920503 7.909124 5.824079 4.632102 4.919415 3.405533 2.178053 4.114316 2.741249 6.364185 1.104214 8.200665 9.148498 9.122967 7.751486 7.908536 8.336256 6.921071 8.641035 6.885818 8.548084 8.411356 7.479362 3.734261 4.824799 2.568218 0.000000 8.281069 7.089864 7.207597 4.699844 6.336265 6.129676 6.608242 7.027402 6.705067 6.576823 6.262671 4.935168 4.110674 4.906947 2.698091 2.177601 4.600421 3.441328 6.395912 1.103060 8.556694 7.698995 7.770766 6.304725 6.756713 7.155731 5.609983 7.236573 5.203389 6.872755 6.743116 6.883923 2.491492 5.555578 3.789188 1.790005 0.000000 8.809103 6.929177 7.208543 5.491503 6.734184 6.923738 7.268272 7.590739 7.794873 6.854037 7.110841 5.439659 4.387231 4.884417 3.104938 2.170211 4.309626 3.051175 6.340385 1.107481 8.380135 8.370182 8.826547 7.556294 7.886416 7.302202 5.779671 7.439739 6.098770 7.580145 7.793873 7.112525 3.257908 5.134703 3.151427 1.779986 1.780663 0.000000 6.427499 2.131034 2.645823 6.803549 5.014542 7.213948 8.490469 6.124341 7.728284 8.399493 9.683012 5.557023 5.216306 4.120875 6.481332 6.890270 4.722224 6.099494 2.727836 8.383312 1.102273 8.840399 8.249338 8.531837 7.017795 7.743184 8.225743 9.424624 9.528614 10.551239 10.069181 4.121391 7.326529 4.327100 6.722989 8.691891 8.902839 8.923725 0.000000 6.796062 2.133112 2.656276 7.119633 5.274145 7.603845 8.659856 6.477458 8.427186 8.244201 9.898972 5.796023 5.308933 4.102175 6.524371 6.822346 4.548521 5.931948 2.729560 8.297708 1.102558 9.063191 8.965707 9.230533 7.902960 7.504793 7.990338 9.182209 9.716347 10.644170 10.459818 4.299640 7.429268 4.037439 6.482801 8.661678 8.953803 8.629128 1.796926 0.000000 7.965144 2.055177 3.736824 7.821663 6.261887 8.478321 9.700724 7.520563 9.104569 9.448128 10.806334 6.535385 5.807472 4.449886 6.865014 6.914588 4.504896 5.826840 3.309900 8.327023 1.098656 10.181355 9.740714 9.808481 8.422917 8.835921 9.099838 10.451808 10.509524 11.646457 11.278773 5.397759 7.855020 3.734142 6.179535 8.469067 9.028393 8.793856 1.817239 1.818351 0.000000 0.4062718 0.2155419 0.1531097 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= 243 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12140 LenP2D= 38414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.10D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 241 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.145222296812 -955.034213251216 0.111009045596 -955.464535272312 -0.430322021096 -955.441677252957 0.022858019354 -955.578925648796 -0.137248395838 -955.639943606053 -0.061017957257 -955.641906103333 -0.001962497280 -955.642415344231 -0.000509240898 -955.642460892241 -0.000045548011 -955.642463364727 -0.000002472486 -955.642661173078 -0.000197808351 -955.642660676554 0.000000496525 -955.642661645951 -0.000000969397 -955.642661818377 -0.000000172427 -955.642661880365 -0.000000061988 -955.642661884191 -0.000000003826 -955.642661884461 -0.000000000270 -955.642661884549 -0.000000000088 -955.642661884570 -0.000000000020 -955.642661885 19 9.526645158859e+02 -5.733160898754e+03 2.072875546419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27419549e+00 1.32197672e-01 -9.20560800e-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 8 8 8 7 7 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 -0.032122642 0.043032632 0.019050156 0.013765586 0.006716864 -0.018593135 -0.004434707 -0.013285350 0.024330139 -0.006342088 -0.020452029 -0.003173864 0.004872808 0.040517198 0.013176740 0.003449427 -0.014797317 0.002887964 -0.004064000 -0.002321541 -0.016036413 -0.014189109 -0.017144514 -0.005229182 -0.002452886 -0.002484492 0.014713000 -0.002021447 0.003791525 -0.010134528 -0.005827405 -0.004607550 -0.004891037 0.027255666 -0.026717967 -0.010130039 0.007699190 0.003323414 -0.001742034 0.007080075 0.003679441 -0.007853661 0.000631838 0.000902011 0.002108958 0.007107194 0.009641344 -0.004325209 0.005947237 -0.004511600 0.000572745 0.005741507 -0.007635372 0.001435914 -0.012087186 -0.004291956 -0.003266282 0.004172861 0.005460163 -0.005220972 -0.011983823 -0.015961404 0.000017735 -0.003826290 0.004113272 0.006599975 -0.005390247 0.003038482 -0.000703611 0.000902300 -0.003000709 -0.004515551 0.003191114 0.000275584 0.004752786 0.002002016 0.007081982 0.002731973 0.004977519 -0.004068448 0.000582116 -0.003861916 0.000899039 -0.004786272 0.006267377 -0.001581037 0.000897558 -0.003128084 0.001369773 -0.005948950 -0.003401838 -0.003603751 0.004388372 0.002763318 0.002749896 0.002826677 -0.003325133 0.004963849 -0.001786806 0.000290995 -0.005634545 0.000650082 0.005888120 0.001392152 -0.001277240 0.005621665 -0.000334829 -0.000534299 -0.002289179 0.006213933 -0.001763542 0.003049118 0.006500262 0.004521400 -0.004237443 -0.000120636 0.005959163 0.000970223 -0.005383237 0.006195406 0.001338269 0.002275469 -0.006486233 0.043032632 0.009886524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.678690863415 -955.679131020792 -0.000440157377 -955.679130576774 0.000000444018 -955.679132181969 -0.000001605194 -955.679133923615 -0.000001741647 -955.679155481824 -0.000021558209 -955.679155770362 -0.000000288538 -955.679155600487 0.000000169875 -955.679155850855 -0.000000250368 -955.679155861843 -0.000000010988 -955.679155862279 -0.000000000436 -955.679155862438 -0.000000000159 -955.679155862453 -0.000000000015 -955.679155862 13 9.510401710780e+02 -5.591314500717e+03 2.003086358391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.826832 -18.783367 -18.736677 -14.023295 -13.985519 -10.055146 -9.993240 -9.983683 -9.964513 -9.952674 -9.951304 -9.939212 -9.936779 -9.927862 -9.924057 -9.916835 -9.906345 -9.902688 -9.884390 -9.872879 -9.872184 -1.031907 -0.953336 -0.948788 -0.902839 -0.807002 -0.793365 -0.738723 -0.731967 -0.703418 -0.681239 -0.664249 -0.641859 -0.617579 -0.601509 -0.570357 -0.568353 -0.544190 -0.539584 -0.520017 -0.494347 -0.486498 -0.462504 -0.443793 -0.435111 -0.430460 -0.423937 -0.416006 -0.414606 -0.395503 -0.391909 -0.388138 -0.384468 -0.379334 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0.555263 0.568247 0.573398 0.586599 0.611209 0.616414 0.622269 0.627207 0.647818 0.669719 0.687371 0.697294 0.703430 0.727317 0.754306 0.760656 0.778243 0.780057 0.794889 0.808235 0.823773 0.828845 0.845808 0.879730 0.883980 0.905124 0.917396 0.930813 0.946090 0.959932 0.973179 0.981905 1.003738 1.019675 1.028610 1.035469 1.040816 1.047840 1.061860 1.067865 1.069599 1.083983 1.092996 1.110577 1.113952 1.125049 1.131053 1.141571 1.154244 1.161136 1.178302 1.191864 1.213895 1.241908 1.255705 1.260377 1.274555 1.317836 1.328750 1.383896 1.394430 1.467032 1.481185 1.603620 1.663474 1.729821 1.762241 22.280117 22.460843 22.486724 22.491587 22.558936 22.564595 22.575310 22.622857 22.627354 22.640906 22.659435 22.670572 22.681525 22.698451 22.711541 22.777649 31.515052 31.615040 41.488051 41.539694 41.582569 29.115904 29.116463 29.117114 22.042293 22.045823 15.956267 15.955461 15.954207 15.958420 15.954380 15.954209 15.955583 15.957309 15.953715 15.954157 15.952464 15.955744 15.959360 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2.057366 1.371556 1.612092 1.668349 1.447944 1.892360 1.905484 1.717363 1.564761 1.689515 2.239860 1.781330 2.259596 2.231060 2.019927 2.126327 1.976674 2.062967 1.940361 2.051179 2.186293 2.268668 2.038996 1.993976 1.856770 2.022512 2.485623 2.428910 1.985048 2.157555 2.132036 2.756665 2.430418 1.861863 2.186293 2.506962 2.352946 2.260250 2.595519 2.793257 2.099961 2.416986 2.137769 2.188780 2.202134 2.398011 2.255326 2.543327 2.267501 2.518365 2.390790 2.341710 2.553266 2.463283 2.754613 2.607372 2.591173 3.112820 2.864986 2.757949 2.907476 2.795366 3.008434 2.932746 2.896441 2.840534 2.807646 2.848393 2.883081 2.657560 2.746125 2.812194 2.728147 2.796358 2.655941 2.766147 2.674436 2.720144 2.927493 2.811349 2.891231 2.746178 3.053659 2.831444 2.669016 2.861238 2.802608 2.961879 2.834636 2.778366 2.829245 2.800926 2.762917 2.874296 2.987869 3.165502 3.691250 4.387359 5.056515 5.406645 5.192330 57.413137 57.409027 57.406990 57.391115 57.410033 57.406223 57.407811 57.391660 57.401663 57.400459 57.396944 57.393690 57.383170 57.394899 57.394464 57.382258 80.073053 80.069579 105.848689 105.840255 105.841356 9.510401710780D+02 PT18055.100S 2017-05-19T22:16:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N 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 -0.182061 -0.217477 -0.217337 -0.081194 -0.396149 0.136979 -0.082796 0.028292 -0.769395 -0.763585 -0.764228 0.105155 0.208310 0.304428 -0.557459 0.484070 -0.382391 -0.427953 0.078596 -0.817887 -0.519323 0.239023 0.233237 0.243742 0.233525 0.228951 0.245340 0.223179 0.251737 0.214366 0.228448 0.335845 0.239503 0.253770 0.248568 0.229984 0.229466 0.241459 0.245478 0.234778 0.233008 0.00000 -10.05515 -9.99324 -9.98368 -9.96451 -9.95267 -9.95130 -9.93921 -9.93678 -9.92786 -9.92406 -9.91684 -9.90634 -9.90269 -9.88439 -9.87288 -9.87218 -1.03191 -0.95334 -0.94879 -0.90284 -0.80700 -0.79337 -0.73872 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82683 -18.78337 -18.73668 -14.02329 -13.98552 -10.05515 -9.99324 -9.98368 -9.96451 -9.95267 -9.95130 -9.93921 -9.93678 -9.92786 -9.92406 -9.91684 -9.90634 -9.90269 -9.88439 -9.87288 -9.87218 -1.03191 -0.95334 -0.94879 -0.90284 -0.80700 -0.79337 -0.73872 -0.73197 -0.70342 -0.68124 -0.66425 -0.64186 -0.61758 -0.60151 -0.57036 -0.56835 -0.54419 -0.53958 -0.52002 -0.49435 -0.48650 -0.46250 -0.44379 -0.43511 -0.43046 -0.42394 -0.41601 -0.41461 -0.39550 -0.39191 -0.38814 -0.38447 -0.37933 -0.37438 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2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85916 0.97591 0.84818 1.14896 1.06540 1.16216 0.30294 0.37177 0.34366 1.13239 0.85929 0.95118 0.89289 1.17715 1.11236 1.12845 0.37240 0.31763 0.33796 1.13246 0.85925 0.96356 0.88008 1.08374 1.18092 1.13345 0.26272 0.43679 0.37406 1.15985 0.83016 0.87981 0.84045 0.91087 0.92519 1.05002 -0.00915 0.27796 0.26810 1.15919 0.83094 0.83154 0.74962 0.97708 1.10121 1.03732 0.09941 0.42208 0.24728 1.17440 0.81382 0.73091 0.57330 0.80960 0.88549 0.86098 -0.04897 0.06865 0.02848 1.17437 0.81411 0.72662 0.56970 0.89555 0.83235 0.86985 0.11970 0.03334 0.01634 1.17458 0.81389 0.78726 0.27213 0.83515 0.75911 0.87719 0.10203 0.16942 0.14720 1.17424 0.81424 0.72614 0.71590 0.91132 0.89985 0.89774 0.20892 0.20191 0.18920 1.17424 0.81429 0.72304 0.71098 0.91166 0.89770 0.89969 0.20541 0.19911 0.19672 1.17424 0.81430 0.72298 0.70576 0.92760 0.90324 0.87713 0.24554 0.21314 0.15511 1.17442 0.81384 0.77312 0.36714 0.91113 0.80460 0.82956 -0.08025 0.20504 0.11362 1.17437 0.81374 0.75174 0.49996 0.89077 0.82779 0.86946 -0.10958 0.04841 -0.00243 1.17431 0.81386 0.74547 0.50166 0.92235 0.84024 0.84872 -0.12672 0.11541 0.04038 1.17436 0.81385 0.75125 0.60817 0.94096 0.81921 0.85706 0.10605 0.22479 0.23140 1.17445 0.81395 0.76094 0.39512 0.92571 0.80180 0.83721 -0.24328 0.07305 -0.00807 1.17440 0.81395 0.75573 0.56204 0.92099 0.82324 0.86302 0.08496 0.16305 0.15844 1.17438 0.81402 0.75189 0.55945 0.93884 0.82270 0.85472 0.18282 0.15459 0.13382 1.17461 0.81376 0.79983 0.28381 0.79756 0.79427 0.84898 0.07310 0.10972 0.10984 1.17418 0.81432 0.72352 0.73313 0.93381 0.90837 0.89435 0.24004 0.19906 0.18471 1.17438 0.81430 0.75319 0.67366 0.98359 0.86009 0.78297 0.19405 0.14929 0.10844 0.51353 0.26453 0.50767 0.26163 0.51029 0.25218 0.51056 0.26329 0.51215 0.24941 0.50940 0.26886 0.51116 0.27603 0.50857 0.25657 0.51079 0.27998 0.51346 0.26592 0.45804 0.14595 0.50759 0.19277 0.51186 0.21183 0.51503 0.24295 0.50897 0.26352 0.50935 0.25225 0.50521 0.25248 0.50911 0.24192 0.50918 0.24401 0.51262 0.25117 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 O O O N N 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 -0.210641 -0.281689 -0.307022 -0.133253 -0.455675 0.103342 -0.051935 0.062053 -0.739464 -0.732833 -0.739044 0.087776 0.235776 0.124331 -0.527104 0.469127 -0.319822 -0.387238 0.194527 -0.805489 -0.493966 0.221940 0.230704 0.237530 0.226149 0.238443 0.221739 0.212806 0.234867 0.209236 0.220610 0.396015 0.299642 0.276313 0.242016 0.227510 0.238406 0.242307 0.248974 0.246819 0.236217 0.00000 2.37972883e+00 -2.53833278e-02 -4.19586024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0487 -0.0645 -1.0665 6.1423 -122.0173 -115.0511 -119.8436 -8.7290 10.8904 -8.3857 -3.0466 3.9196 -0.8730 -8.7290 10.8904 -8.3857 152.8664 62.1845 36.8688 42.0747 50.9095 -37.6471 65.1543 11.7054 39.3616 -46.2522 -5360.0413 -1882.9485 -1969.3441 425.9161 -91.3267 444.1878 552.4496 -138.3089 594.2467 -1192.6790 -1202.6089 -567.1730 187.2224 28.9373 100.0671 0 -955.6791559 9.838E-9 1.674E-5 -2.2650892,2.9141264,-0.6490372,-6.4897923,8.0967212,-6.2345705 C01 [X(C16H20N2O3)] 2.3797288 -0.0253833 -0.419586 @ -0.000020509 -0.000021500 0.000005712 0.000010902 -0.000005310 0.000011359 -0.000039839 0.000006727 0.000025432 -0.000031866 0.000011873 -0.000049567 -0.000062850 -0.000023004 -0.000007743 0.000012062 -0.000010936 -0.000015401 0.000002741 0.000008557 -0.000008442 0.000060167 0.000034309 0.000034314 -0.000005106 -0.000001636 -0.000004835 0.000002617 0.000011697 0.000006645 0.000002632 -0.000002871 0.000016760 0.000048002 -0.000015050 0.000018542 -0.000040963 0.000021691 0.000026133 0.000028754 -0.000027764 0.000016956 0.000018589 -0.000015874 -0.000028543 -0.000013731 -0.000006461 0.000003431 0.000004334 0.000004341 -0.000009507 0.000013974 0.000017215 0.000018280 0.000013847 -0.000003672 -0.000045960 -0.000015301 0.000013479 -0.000002605 -0.000009779 -0.000003167 -0.000012937 -0.000002993 0.000000366 0.000000656 0.000002364 0.000004765 -0.000001253 -0.000000122 0.000010277 -0.000003749 -0.000002019 -0.000003926 0.000000767 -0.000002921 -0.000003416 0.000001055 0.000002279 0.000000513 0.000002707 0.000001152 0.000007623 0.000003509 0.000004119 0.000000072 0.000003930 -0.000002078 0.000005081 0.000011530 -0.000004920 -0.000005657 -0.000004252 0.000015307 -0.000006886 0.000006753 -0.000008333 0.000008206 0.000002061 -0.000005909 -0.000003896 -0.000000972 0.000001094 0.000000427 -0.000003426 -0.000002892 -0.000010956 -0.000014149 -0.000004562 0.000013562 0.000007836 0.000023277 -0.000003244 0.000004241 -0.000001745 -0.000001162 -0.000005507 0.000002275 0.000000537 -0.000001075 0.000007948 -0.000004930 -0.000008684 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,17,15,7,16,14,13,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41O1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s15;s14;s16s17;s2s3s14;s16;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000054744 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:10,11,20,9,21,18,17,15,7,16,14,13,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41O1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s15;s14;s16s17;s2s3s14;s16;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23317.inp" -scrdir="/scratch/" chk=000054744-Freq.chk nprocshared=4 mem=7GB #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 000054744 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000048 0.150073 0.027046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.850069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.5087799256 250 584 250 77 77 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 41 41 41 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 0 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,17,15,7,16,14,13,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41O1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s15;s14;s16s17;s2s3s14;s16;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.572262 0.000000 4.388939 2.296741 0.000000 3.649753 5.876668 4.536306 0.000000 2.379219 4.553493 2.625516 2.293639 0.000000 2.537615 6.679065 4.948227 1.497444 2.341426 0.000000 3.154746 7.876431 6.052820 2.533310 3.478953 1.570380 0.000000 1.256645 5.905745 3.880055 2.420033 1.403083 1.555217 2.563214 0.000000 3.147288 7.403300 5.814030 2.484968 3.385301 1.550126 2.592853 2.520961 0.000000 3.584614 7.627105 5.799612 3.022281 3.546154 2.578293 1.547484 3.014101 3.962300 0.000000 4.611220 8.890474 7.282126 3.102704 4.730674 2.583907 1.545591 3.947584 3.062970 2.542931 0.000000 3.517278 4.598057 3.239153 1.329138 1.409898 2.276446 3.419646 2.300476 3.327475 3.517325 4.298141 0.000000 4.908549 3.760813 3.154946 2.462452 2.584023 3.719904 4.745934 3.745902 4.655601 4.614088 5.423343 1.498793 0.000000 5.596931 2.395715 2.486505 3.822038 3.234462 4.924170 6.011783 4.594748 5.801940 5.766323 6.816658 2.655731 1.442297 0.000000 5.936477 4.822947 4.550080 2.754781 3.773006 4.231224 5.028476 4.702491 5.087393 4.903085 5.314515 2.438105 1.423370 2.453931 0.000000 7.290797 4.980359 5.300771 4.154699 5.044721 5.638257 6.388555 6.072593 6.433966 6.164105 6.563374 3.782583 2.497071 2.878566 1.409818 0.000000 7.014845 2.660275 3.668013 4.908453 4.643048 6.164592 7.181575 5.982406 7.001322 6.865822 7.820640 3.903845 2.463000 1.427636 2.781680 2.444787 0.000000 7.746014 4.050060 4.919646 5.052585 5.383341 6.468492 7.350199 6.604379 7.278524 7.042687 7.726755 4.346655 2.860635 2.478261 2.422186 1.418780 1.401379 0.000000 5.314903 1.392819 1.263952 4.581520 3.199151 5.339886 6.494766 4.577172 6.172396 6.243700 7.541285 3.272001 2.620474 1.495673 3.875597 4.368042 2.473168 3.792400 0.000000 8.433830 6.447067 6.800820 5.021751 6.315923 6.502191 7.049324 7.189453 7.214558 6.844693 6.907646 4.970378 3.878420 4.393929 2.546685 1.515614 3.840256 2.556722 5.882894 0.000000 6.887787 1.483547 2.669513 6.913564 5.230001 7.486715 8.682720 6.469487 8.160819 8.428439 9.838943 5.612642 5.032255 3.762477 6.210026 6.451298 4.129060 5.518882 2.435165 7.925089 0.000000 2.855667 8.469140 6.485909 3.441416 3.933008 2.144117 1.109742 2.726081 2.779045 2.167386 2.179855 4.200797 5.620043 6.797478 6.044674 7.425948 8.047351 8.324873 7.093538 8.139063 9.130043 0.000000 2.980292 8.143499 6.384584 3.442845 3.959343 2.184929 2.799785 2.804339 1.104279 4.233182 3.349126 4.199002 5.608281 6.695514 6.125495 7.492993 7.958373 8.309943 6.907921 8.285772 8.762296 2.531893 0.000000 4.198239 8.029061 6.620378 2.728463 4.213131 2.192059 2.885608 3.486720 1.101604 4.311086 2.761715 3.828318 4.989620 6.243952 5.120825 6.391253 7.308615 7.384017 6.822892 6.958657 8.910188 3.227236 1.803821 0.000000 3.338705 6.815749 5.385606 2.748718 3.276951 2.197728 3.550557 2.709325 1.104265 4.768309 4.098336 3.266409 4.454479 5.428446 5.020136 6.300363 6.616658 6.996139 5.693150 7.192184 7.527312 3.756257 1.791137 1.784727 0.000000 3.009094 7.135448 5.154582 3.366061 3.116452 2.830547 2.210589 2.648307 4.271026 1.105004 3.516975 3.474542 4.586126 5.534755 5.158722 6.416561 6.720118 7.101429 5.765756 7.284927 7.786513 2.510812 4.456750 4.852462 4.929741 0.000000 4.255994 7.192215 5.608987 2.717439 3.559354 2.861405 2.197562 3.427048 4.302179 1.105559 2.814019 3.157908 3.968829 5.157581 4.050612 5.222968 6.112719 6.150488 5.843746 5.832351 8.136175 3.095585 4.811935 4.518265 5.003797 1.794527 0.000000 4.384840 8.650315 6.811820 4.044941 4.624898 3.536930 2.188811 4.006129 4.772863 1.105152 2.767427 4.609777 5.643263 6.788788 5.814746 7.005265 7.830155 7.932306 7.276455 7.545308 9.430063 2.517034 4.898703 5.016920 5.677978 1.782689 1.788262 0.000000 5.145292 8.525368 7.146694 2.750768 4.738908 2.808517 2.190331 4.257382 3.367360 2.861158 1.104837 3.992672 4.879567 6.313233 4.526052 5.681061 7.173735 6.924354 7.222035 5.893929 9.599033 3.097506 3.947595 2.903699 4.248470 3.876313 2.688255 3.215765 0.000000 5.271801 9.729911 8.069663 4.068582 5.556667 3.539798 2.185937 4.744704 4.094075 2.715978 1.105729 5.185635 6.260902 7.639158 6.092866 7.278678 8.608218 8.466289 8.364895 7.516621 10.664387 2.568416 4.220181 3.810497 5.157455 3.740411 3.059816 2.477758 1.792152 0.000000 4.871551 9.400359 7.809611 3.572995 5.216713 2.896456 2.214956 4.308290 2.777513 3.515855 1.104258 4.829491 6.003313 7.391591 5.908734 7.157561 8.414333 8.327927 8.079982 7.476383 10.321435 2.500471 2.912170 2.244436 3.824703 4.384110 3.864016 3.748568 1.790030 1.781839 0.000000 2.797709 3.834289 1.693486 3.259767 1.036421 3.361443 4.432621 2.196729 4.319250 4.320657 5.737353 2.151847 2.854121 3.018858 4.212482 5.326177 4.431044 5.396163 2.538311 6.713183 4.332438 4.803491 4.818519 5.190068 4.072997 3.701383 4.313149 5.355909 5.742248 6.520861 6.241367 0.000000 5.797423 5.805593 5.250112 2.275114 3.918130 3.740016 4.356742 4.546727 4.547980 4.367479 4.402419 2.522903 2.143228 3.427055 1.094636 2.178037 3.875776 3.424266 4.753662 2.766102 7.143544 5.422404 5.586191 4.412113 4.664937 4.837630 3.515122 5.209890 3.528468 5.167174 4.982043 4.581069 0.000000 7.671733 2.218411 3.847288 5.896462 5.349805 7.076248 8.130047 6.733067 7.889823 7.774456 8.848258 4.805058 3.444825 2.165421 3.873559 3.433281 1.091924 2.162421 2.611924 4.717134 3.576006 8.945851 8.809422 8.260821 7.430095 7.528164 7.059798 8.738172 8.236485 9.635399 9.437881 4.956234 4.967517 0.000000 8.835539 4.635060 5.822089 6.113224 6.467991 7.546615 8.396640 7.699507 8.328566 8.052262 8.704510 5.441968 3.956549 3.462879 3.422774 2.184825 2.165071 1.096010 4.637755 2.775097 6.049209 9.389129 9.373045 8.384831 8.029290 8.127121 7.119437 8.901658 7.852568 9.412805 9.305491 6.436550 4.343548 2.486874 0.000000 9.325967 6.721970 7.395659 5.937326 7.149956 7.428579 8.069116 8.082092 8.031998 7.920503 7.909125 5.824079 4.632102 4.919415 3.405533 2.178054 4.114316 2.741250 6.364185 1.104214 8.200666 9.148497 9.122967 7.751486 7.908536 8.336256 6.921071 8.641035 6.885818 8.548083 8.411356 7.479363 3.734261 4.824799 2.568218 0.000000 8.281069 7.089864 7.207597 4.699844 6.336265 6.129676 6.608242 7.027401 6.705067 6.576823 6.262671 4.935169 4.110674 4.906946 2.698091 2.177601 4.600421 3.441328 6.395912 1.103061 8.556695 7.698994 7.770765 6.304725 6.756713 7.155731 5.609983 7.236574 5.203389 6.872755 6.743115 6.883923 2.491492 5.555578 3.789188 1.790005 0.000000 8.809103 6.929176 7.208543 5.491502 6.734184 6.923738 7.268272 7.590738 7.794872 6.854037 7.110841 5.439659 4.387231 4.884417 3.104938 2.170211 4.309626 3.051176 6.340385 1.107481 8.380136 8.370181 8.826547 7.556294 7.886416 7.302201 5.779671 7.439739 6.098770 7.580144 7.793872 7.112525 3.257908 5.134703 3.151427 1.779986 1.780662 0.000000 6.427499 2.131035 2.645823 6.803550 5.014543 7.213948 8.490469 6.124342 7.728285 8.399493 9.683013 5.557023 5.216307 4.120876 6.481333 6.890271 4.722224 6.099494 2.727837 8.383312 1.102273 8.840400 8.249337 8.531837 7.017795 7.743185 8.225744 9.424625 9.528615 10.551239 10.069181 4.121392 7.326529 4.327101 6.722990 8.691892 8.902839 8.923726 0.000000 6.796062 2.133113 2.656277 7.119634 5.274145 7.603846 8.659856 6.477458 8.427187 8.244201 9.898973 5.796023 5.308934 4.102176 6.524372 6.822346 4.548522 5.931949 2.729560 8.297709 1.102558 9.063192 8.965706 9.230533 7.902960 7.504794 7.990339 9.182210 9.716348 10.644170 10.459818 4.299640 7.429269 4.037439 6.482802 8.661679 8.953803 8.629129 1.796926 0.000000 7.965144 2.055177 3.736825 7.821663 6.261887 8.478321 9.700725 7.520563 9.104570 9.448128 10.806335 6.535385 5.807472 4.449887 6.865015 6.914588 4.504896 5.826840 3.309900 8.327022 1.098656 10.181355 9.740714 9.808482 8.422917 8.835921 9.099838 10.451809 10.509525 11.646457 11.278772 5.397758 7.855020 3.734142 6.179535 8.469067 9.028393 8.793857 1.817240 1.818351 0.000000 C16H20N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:10,11,20,9,21,18,17,15,7,16,14,13,12,19,8,6,5,4,3,1,2/E:(1,2)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:41O1OO1N2NCCC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s7;s7;s4s5;s12;s13;s13;s15;s14;s16s17;s2s3s14;s16;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s15;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4062718 0.2155419 0.1531097 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= 13861 NPrTT= 70626 LenC2= 12140 LenP2D= 38414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.10D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 241 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.206248144706 -955.249137306639 -0.042889161933 -955.161843124674 0.087294181965 -953.463548378471 1.698294746203 -953.463689863736 -0.000141485265 -952.054059477221 1.409630386515 -952.175533239396 -0.121473762175 -943.208800071279 8.966733168117 -953.501003846745 -10.292203775466 -951.200875579225 2.300128267520 -955.476650116626 -4.275774537401 -955.516233996086 -0.039583879460 -955.642107125203 -0.125873129117 -955.672669339526 -0.030562214322 -955.678233204416 -0.005563864890 -955.679046749730 -0.000813545314 -955.679169291301 -0.000122541571 -955.679174100549 -0.000004809247 -955.679174649893 -0.000000549344 -955.679174732913 -0.000000083020 -955.679174746758 -0.000000013845 -955.679174756392 -0.000000009634 -955.679174758034 -0.000000001642 -955.679174758548 -0.000000000515 -955.679174758628 -0.000000000080 -955.679174758695 -0.000000000066 -955.679174758676 0.000000000019 -955.679174759 27 9.510400922908e+02 -5.591314611399e+03 2.003086564424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129583. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 5.17D+02 1.33D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.34D+02 2.24D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 7.43D-01 6.28D-02. 123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.08D-04 1.56D-03. 78 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.84D-08 2.17D-05. 9 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 5.00D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.71D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 581 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.094 4.975 238.559 6.020 -2.064 122.650 464.336 16.804 467.950 15.821 -21.076 195.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4072.100S 2017-05-19T22:33:58.000+02:00 -18.82683 -18.78336 -18.73668 -14.02330 -13.98552 -10.05513 -9.99325 -9.98369 -9.96451 -9.95267 -9.95130 -9.93920 -9.93679 -9.92785 -9.92405 -9.91683 -9.90634 -9.90270 -9.88440 -9.87288 -9.87218 -1.03190 -0.95334 -0.94879 -0.90284 -0.80700 -0.79337 -0.73872 -0.73197 -0.70342 -0.68124 -0.66425 -0.64186 -0.61758 -0.60151 -0.57036 -0.56835 -0.54419 -0.53958 -0.52002 -0.49434 -0.48650 -0.46250 -0.44379 -0.43511 -0.43046 -0.42394 -0.41600 -0.41461 -0.39550 -0.39191 -0.38814 -0.38447 -0.37933 -0.37438 -0.35779 -0.35584 -0.35453 -0.33755 -0.33572 -0.33234 -0.32896 -0.32696 -0.32340 -0.31966 -0.31287 -0.30043 -0.28650 -0.28105 -0.27898 -0.27737 -0.25737 -0.24476 -0.24215 -0.23490 -0.20307 -0.18888 -0.10933 -0.07676 -0.03093 -0.01780 0.01613 0.02674 0.07905 0.08644 0.08881 0.09312 0.09774 0.10966 0.11371 0.12130 0.12518 0.13353 0.13680 0.14194 0.14737 0.14817 0.15096 0.15345 0.15938 0.16062 0.16267 0.16712 0.17075 0.17271 0.17824 0.18439 0.19018 0.19558 0.20306 0.20461 0.20635 0.21238 0.21537 0.21956 0.22848 0.23515 0.23957 0.24415 0.25142 0.25244 0.25990 0.26310 0.26865 0.27595 0.27717 0.28021 0.29333 0.30019 0.30141 0.30617 0.31062 0.31951 0.33073 0.33456 0.34317 0.34625 0.35652 0.36154 0.36841 0.37276 0.38278 0.39174 0.39252 0.39941 0.40854 0.41724 0.42531 0.42738 0.43119 0.43355 0.44199 0.44910 0.46061 0.46589 0.47619 0.48538 0.49993 0.50641 0.51501 0.51882 0.53308 0.55524 0.56825 0.57339 0.58657 0.61122 0.61641 0.62224 0.62720 0.64784 0.66971 0.68733 0.69728 0.70343 0.72730 0.75432 0.76066 0.77822 0.78006 0.79492 0.80825 0.82380 0.82886 0.84585 0.87974 0.88401 0.90511 0.91741 0.93085 0.94609 0.95993 0.97320 0.98189 1.00373 1.01968 1.02861 1.03548 1.04082 1.04783 1.06187 1.06787 1.06960 1.08399 1.09300 1.11058 1.11394 1.12502 1.13106 1.14157 1.15425 1.16116 1.17830 1.19189 1.21389 1.24193 1.25570 1.26037 1.27455 1.31785 1.32879 1.38391 1.39443 1.46704 1.48122 1.60366 1.66349 1.72983 1.76223 22.28012 22.46084 22.48673 22.49159 22.55894 22.56460 22.57531 22.62286 22.62735 22.64091 22.65944 22.67057 22.68152 22.69845 22.71155 22.77766 31.51505 31.61504 41.48806 41.53970 41.58257 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 O O O N N 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 -0.210650 -0.281722 -0.307138 -0.133051 -0.455913 0.102865 -0.051909 0.062287 -0.739424 -0.732671 -0.739028 0.087885 0.235732 0.124193 -0.527063 0.469228 -0.319769 -0.387290 0.194720 -0.805508 -0.493947 0.221962 0.230711 0.237553 0.226161 0.238410 0.221708 0.212790 0.234896 0.209233 0.220613 0.396005 0.299558 0.276336 0.242028 0.227510 0.238409 0.242302 0.248962 0.246800 0.236222 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 O O O N N C C C C C C C C C C C C C C C C -0.210650 -0.281722 -0.307138 -0.133051 -0.059908 0.102865 0.170053 0.062287 -0.044998 -0.059763 -0.074286 0.087885 0.235732 0.124193 -0.227505 0.469228 -0.043433 -0.145261 0.194720 -0.097286 0.238037 0.00000 2.04229999e+00 1.29148097e+00 -3.13114154e-02 2.63094006e+02 4.97518540e+00 2.38558602e+02 6.01989803e+00 -2.06379559e+00 1.22650336e+02 -19.1504 -3.0037 -0.0008 -0.0005 0.0006 4.3639 7.2675 20.2937 45.2989 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.5119 18.4576 45.2799 58.9408 63.2199 70.6979 101.2697 106.4276 128.7935 146.2583 158.9231 166.6743 190.6304 198.1522 206.4016 213.0673 235.4349 241.2422 275.7604 290.2848 310.7669 320.1175 331.0207 351.1463 370.1188 392.9852 412.5314 444.1384 483.8067 520.8657 566.7256 581.4762 596.6857 637.9525 663.1108 677.3799 696.5218 713.9684 735.1922 766.2044 774.6682 818.9055 846.2091 853.6679 896.6345 917.6193 918.3955 934.1627 950.6649 951.0148 957.0830 959.9718 992.9749 1003.9365 1043.9791 1050.6640 1053.6193 1085.6005 1096.0798 1111.5706 1113.1788 1145.5485 1149.5726 1162.9845 1172.7372 1198.0110 1213.0971 1221.5144 1233.9025 1271.6525 1295.6620 1311.8332 1317.1703 1371.4428 1373.3782 1377.3426 1379.6686 1393.2077 1397.4861 1423.3201 1431.5764 1450.8114 1458.0752 1461.8006 1467.1024 1467.7498 1471.4532 1472.8182 1479.6428 1480.5420 1485.1250 1496.1290 1521.5709 1559.4030 1600.1340 1618.0895 1668.6274 2978.8439 2979.3907 2982.2227 2984.8861 2994.0321 3009.7511 3061.6011 3071.5331 3076.7346 3078.0375 3086.3017 3090.3864 3094.6190 3111.2757 3114.2440 3136.3826 3148.6097 3154.3840 3187.8473 3273.0424 1.0115 4.4040 4.3636 4.0583 2.6919 3.4031 1.2123 4.2001 4.4766 3.4936 4.2321 3.6285 1.3872 2.1099 1.5848 3.5079 1.1572 4.2528 2.6845 3.7959 3.3126 4.7929 2.8314 4.7435 3.2543 3.8085 3.2867 3.2415 3.6693 4.8197 3.8745 5.2804 4.5034 4.6052 7.5484 4.9607 6.3535 5.4030 6.3695 5.6155 4.5554 5.0541 1.4249 2.5499 3.2822 3.1435 1.3426 2.4493 1.2400 1.2313 1.8383 1.8736 1.3684 1.5297 1.6398 1.9529 3.0556 2.9821 3.0081 2.7512 1.2623 1.8026 2.1057 1.5438 2.1442 2.7736 3.6837 4.7511 2.6378 1.6164 1.9593 1.4862 1.3685 1.5100 2.6494 1.5595 1.7513 1.2047 1.2194 1.2600 2.9507 1.0497 1.0597 1.0534 1.0683 1.1532 1.0567 1.0698 2.5273 1.0573 1.0986 1.0510 4.6992 6.4959 7.3133 6.4051 9.4922 1.0351 1.0393 1.0410 1.0777 1.0346 1.0293 1.0943 1.0995 1.0990 1.1000 1.1000 1.0997 1.1001 1.1004 1.1048 1.0908 1.0917 1.1053 1.0937 1.0874 0.0002 0.0009 0.0053 0.0083 0.0063 0.0100 0.0073 0.0280 0.0438 0.0440 0.0630 0.0594 0.0297 0.0488 0.0398 0.0938 0.0378 0.1458 0.1203 0.1885 0.1885 0.2894 0.1828 0.3446 0.2627 0.3465 0.3296 0.3767 0.5060 0.7704 0.7332 1.0519 0.9447 1.1043 1.9556 1.3411 1.8161 1.6227 2.0284 1.9423 1.6107 1.9969 0.6012 1.0948 1.5547 1.5595 0.6672 1.2593 0.6603 0.6561 0.9921 1.0173 0.7949 0.9084 1.0530 1.2702 1.9985 2.0707 2.1293 2.0028 0.9216 1.3937 1.6395 1.2302 1.7375 2.3454 3.1939 4.1767 2.3662 1.5401 1.9380 1.5069 1.3989 1.6733 2.9443 1.7431 1.9641 1.3777 1.4031 1.5039 3.5629 1.3018 1.3274 1.3262 1.3548 1.4637 1.3480 1.3672 3.2600 1.3656 1.4276 1.3861 6.4100 9.3069 11.0326 9.8806 15.5717 5.4118 5.4354 5.4549 5.6572 5.4645 5.4936 6.0432 6.1117 6.1298 6.1405 6.1735 6.1881 6.2070 6.2760 6.3128 6.3218 6.3765 6.4796 6.5486 6.8633 0.5156 0.5239 0.4355 0.3779 0.0552 1.6979 0.1429 1.1314 1.3238 5.1032 0.6737 2.0174 2.8878 4.8421 0.8805 2.2047 0.1453 0.1346 7.1634 2.9130 3.1480 2.5417 4.6521 21.3266 0.9581 3.0679 7.3466 4.8079 3.6763 5.3719 9.0306 2.9572 4.4468 31.4820 1.5563 2.3117 15.6106 20.9461 10.4312 1.4642 2.1325 4.6977 28.0677 8.1299 20.7900 2.4885 2.1924 10.2427 47.0960 69.2922 1.2348 2.3575 3.0710 7.2253 17.4986 43.6228 167.2769 10.4348 6.7032 55.2721 0.1916 34.9513 48.0778 6.9113 4.4706 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