Gaussian 09 GINC-KIMIK2026 CBGUSER 000228115 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.1955999999998 0 1 AuxInfo=1/0/N:17,18,14,13,11,16,23,21,10,22,12,15,24,19,20,9,5,6,8,7,3,4,1,2/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,21.1,22.1,23.1,24.1/rA:44O1O1O1O1N2NNNCCCC3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s10;s9;s11;s9;s5s9;s12s13;s12;s15;s6;s7s19;s19;s20;s21;s8s22s23;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s6;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16637.inp" -scrdir="/scratch/" chk=000228115.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228115 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 16 16 16 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 23 7 7 8 8 6 15 19 41 20 24 10 12 14 15 11 25 26 13 27 28 16 17 16 29 30 31 32 33 18 34 35 36 37 38 39 40 20 21 22 23 42 24 43 24 44 1.2164 1.2365 1.221 1.2205 1.3876 1.3052 1.3744 1.0492 1.451 1.4665 1.5533 1.5273 1.538 1.5437 1.5315 1.1064 1.1068 1.5345 1.1079 1.106 1.3406 1.4978 1.4976 1.1093 1.1109 1.0965 1.0965 1.0966 1.4969 1.0901 1.0984 1.099 1.0986 1.1028 1.1009 1.1006 1.4384 1.4386 1.4135 1.3667 1.0963 1.3858 1.1059 1.4287 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 19 1 1 2 3 3 4 10 10 10 12 12 14 9 9 9 11 11 25 10 10 10 13 13 27 9 9 16 11 11 11 16 16 29 9 9 9 31 31 32 5 5 9 12 12 13 12 12 12 35 35 36 15 15 15 38 38 39 6 6 20 7 7 19 19 19 23 20 20 24 21 21 24 8 8 22 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 19 41 41 2 20 20 4 24 24 12 14 15 14 15 15 11 25 26 25 26 26 13 27 28 27 28 28 16 17 17 16 29 30 29 30 30 31 32 33 32 33 33 9 18 18 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 21 21 19 22 22 23 42 42 24 43 43 24 44 44 22 23 23 120.4371 118.4358 121.6689 119.8952 123.136 118.8375 118.0265 124.8388 117.5353 117.6259 111.9561 109.6279 106.3695 107.9551 108.7198 112.26 111.3627 109.5766 110.5337 110.2641 109.0676 105.8926 110.6656 110.0191 110.0361 109.7856 110.2301 106.0013 122.3922 116.566 121.0229 112.454 109.682 110.0663 109.9031 108.8774 105.6291 110.6915 111.7739 111.8214 107.8932 107.4916 106.9519 116.7435 125.9456 117.3017 124.3794 121.0925 114.5269 112.694 111.7945 111.1242 106.5585 107.2921 107.0544 112.411 112.0743 112.0802 105.8715 106.3998 107.5945 120.1143 121.7861 118.0996 123.3551 116.969 119.6759 121.2741 118.0606 120.6653 120.4175 119.2091 120.3734 119.9952 121.6011 118.4036 120.3452 119.1172 120.5377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 5 5 41 41 1 1 2 2 3 3 4 4 12 12 12 14 14 14 15 15 15 10 10 14 14 15 15 10 10 10 12 12 12 15 15 15 10 10 12 12 14 14 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 9 9 17 17 9 9 9 16 16 16 11 11 29 29 30 30 5 5 5 9 9 9 6 6 21 21 6 6 20 20 7 7 19 19 19 19 42 42 20 20 43 43 21 21 44 44 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 15 15 19 19 19 19 20 20 20 20 24 24 24 24 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 19 41 9 18 20 21 20 21 19 22 19 22 22 23 22 23 11 25 26 11 25 26 11 25 26 16 17 16 17 16 17 31 32 33 31 32 33 31 32 33 5 18 5 18 5 18 13 27 28 13 27 28 13 27 28 16 29 30 16 29 30 16 29 30 13 34 13 34 35 36 37 35 36 37 12 34 12 34 12 34 38 39 40 38 39 40 7 22 7 22 23 42 23 42 24 43 24 43 24 44 24 44 8 23 8 23 8 22 8 22 179.8019 -0.2826 178.9611 0.0935 -179.9906 -0.0128 0.0923 -179.9299 -179.9631 0.0456 0.0578 -179.9335 179.989 -0.0095 -0.006 179.9955 -43.5769 -165.8407 77.8285 76.202 -46.0618 -162.3926 -162.2019 75.5343 -40.7965 15.0177 -166.5458 -105.7366 72.6999 132.2406 -49.3229 -64.0623 56.2378 176.1148 58.1361 178.4362 -61.6867 177.9496 -61.7503 58.1268 -109.3406 69.6276 129.9291 -51.1026 10.5619 -170.4698 59.8558 -61.6423 -178.0757 -178.2781 60.2238 -56.2097 -62.3999 176.102 59.6685 -45.4865 -168.1047 76.0924 76.1492 -46.469 -162.2719 -167.4412 69.9406 -45.8623 -1.7992 178.623 179.8327 0.2549 -19.5279 -139.5217 100.9339 158.9315 38.9378 -80.6066 17.2399 -163.1575 139.7335 -40.6639 -105.0139 74.5887 -177.8104 -58.7019 62.3967 3.3277 122.4362 -116.4652 0.051 -179.9579 -179.9276 0.0635 179.9686 -0.0088 -0.0532 179.9695 179.9512 -0.0399 -0.0404 179.9684 0.0185 -179.9829 179.9952 -0.0061 -179.9938 0.0047 -0.0027 179.9957 -179.9949 0.0067 0.0065 -179.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13879 LenP2D= 43417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.06D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00222 0.00368 0.00501 0.00634 0.00781 0.00813 0.01138 0.01150 0.01448 0.01482 0.01526 0.01618 0.01627 0.01738 0.01766 0.01888 0.01938 0.01948 0.02034 0.02084 0.02124 0.02242 0.03034 0.03143 0.03474 0.04290 0.04767 0.04825 0.05200 0.05283 0.05451 0.05529 0.05593 0.05859 0.06843 0.07058 0.07139 0.07155 0.07278 0.07937 0.08188 0.08342 0.08720 0.09344 0.09760 0.10260 0.12055 0.14756 0.15023 0.15545 0.15898 0.15988 0.15999 0.16000 0.16001 0.16004 0.16009 0.16016 0.16038 0.16070 0.16146 0.16479 0.16664 0.19431 0.20433 0.21856 0.22323 0.22493 0.23066 0.24456 0.24825 0.24972 0.24997 0.25003 0.25005 0.25066 0.25097 0.25371 0.26559 0.27029 0.28018 0.28274 0.28572 0.29131 0.29666 0.30741 0.32031 0.32470 0.32539 0.32637 0.32681 0.32945 0.32980 0.32985 0.33034 0.33167 0.33394 0.33602 0.33654 0.33809 0.33829 0.33871 0.33920 0.34079 0.34097 0.34246 0.34320 0.34826 0.36283 0.36718 0.38580 0.40117 0.40714 0.42472 0.46683 0.48359 0.49759 0.50245 0.54972 0.58904 0.67876 0.80450 0.94793 0.95004 0.97961 RFO step: Lambda=-2.97648501D-07. 1 2 3 0.00126854 0.00000126 0.00000000 0.00000114 0.00000009 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 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 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 2.43189 2.49109 2.44702 2.44273 2.64213 2.49583 2.59616 1.96469 2.76039 2.78383 2.97114 2.92752 2.93872 2.90846 2.91623 2.09062 2.09405 2.91756 2.09060 2.09068 2.57591 2.87220 2.86745 2.09377 2.10061 2.08490 2.08498 2.08427 2.87230 2.07930 2.09165 2.08558 2.09294 2.07971 2.09354 2.09431 2.73438 2.71285 2.66914 2.62835 2.06217 2.64307 2.06531 2.69265 2.06557 2.03398 2.08993 2.17836 2.01479 2.12837 2.08666 2.06816 2.16602 2.05256 2.06461 1.92787 1.91297 1.85516 1.91343 1.91006 1.94381 1.96253 1.89090 1.91676 1.93570 1.88711 1.86863 1.92420 1.91962 1.91569 1.91268 1.92618 1.86462 2.12844 2.04281 2.11137 1.95008 1.92529 1.92108 1.90906 1.91272 1.84254 1.91798 1.93056 1.94795 1.90234 1.89089 1.87278 2.04807 2.15930 2.07502 2.18971 2.06136 2.03195 1.94523 1.93919 1.95650 1.88007 1.85838 1.88039 1.93127 1.94781 1.94677 1.87920 1.88862 1.86715 2.12439 2.10765 2.05115 2.13235 2.03717 2.11367 2.11673 2.04489 2.12156 2.07852 2.09364 2.11103 2.08735 2.12046 2.07538 2.08005 2.08418 2.11896 3.12887 -0.02883 3.08473 -0.01328 3.13197 -0.00918 0.00502 -3.13612 3.13900 -0.00283 -0.00195 3.13941 3.14150 0.00001 -0.00006 -3.14155 -0.78144 -2.92708 1.32065 1.32866 -0.81698 -2.85243 -2.85186 1.28568 -0.74977 0.24348 -2.93393 -1.86635 1.23944 2.28013 -0.89727 -1.08619 1.01508 3.09885 1.03263 3.13389 -1.06552 -3.13407 -1.03280 1.05097 -1.92638 1.17381 2.27469 -0.90829 0.15624 -3.02675 1.07825 -1.03287 -3.07954 -3.08465 1.08741 -0.95926 -1.04086 3.13121 1.08453 -0.78120 -2.90877 1.34810 1.33406 -0.79351 -2.81983 -2.90036 1.25525 -0.77107 0.01162 3.13311 -3.09277 0.02871 -1.01041 -3.10739 1.07073 2.09575 -0.00123 -2.10630 0.26260 -2.85918 2.39949 -0.72230 -1.87149 1.28991 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-0.00021 -0.00024 0.00006 0.00003 0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00005 0.00001 0.00007 0.00002 -0.00004 0.00000 -0.00006 0.00021 -0.00040 0.00005 0.00011 0.00013 0.00008 -0.00005 0.00000 -0.00002 -0.00036 0.00002 -0.00016 -0.00008 -0.00012 -0.00007 -0.00003 0.00003 0.00008 0.00007 -0.00001 0.00000 0.00009 0.00006 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00004 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00007 0.00001 0.00000 -0.00003 -0.00001 0.00007 -0.00001 0.00002 0.00001 0.00026 0.00004 -0.00008 0.00004 0.00005 -0.00015 0.00010 0.00003 0.00000 -0.00003 0.00004 -0.00022 0.00007 0.00030 -0.00001 -0.00018 -0.00028 -0.00004 0.00017 0.00011 0.00008 -0.00003 -0.00017 0.00000 0.00003 -0.00009 0.00016 0.00009 0.00013 -0.00013 0.00000 -0.00017 0.00012 -0.00024 0.00016 0.00014 0.00000 -0.00022 -0.00003 0.00012 0.00000 0.00006 0.00008 -0.00024 0.00019 0.00004 -0.00021 0.00001 0.00019 0.00022 -0.00012 -0.00036 0.00003 0.00018 0.00006 0.00010 -0.00026 0.00016 -0.00008 0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00007 -0.00005 0.00003 0.00003 -0.00006 0.00009 -0.00003 -0.00006 0.00005 0.00003 -0.00009 0.00080 0.00058 0.00050 0.00051 -0.00032 -0.00002 -0.00013 0.00017 0.00035 0.00032 -0.00009 -0.00012 0.00015 0.00010 -0.00016 -0.00022 0.00001 0.00008 0.00004 0.00026 0.00034 0.00029 -0.00004 0.00003 -0.00001 -0.00035 -0.00038 -0.00029 -0.00032 -0.00025 -0.00028 0.00060 0.00043 0.00060 0.00069 0.00053 0.00069 0.00076 0.00060 0.00076 -0.00021 -0.00022 -0.00029 -0.00030 -0.00054 -0.00055 0.00064 0.00086 0.00074 0.00047 0.00069 0.00057 0.00055 0.00077 0.00065 -0.00094 -0.00112 -0.00105 -0.00111 -0.00129 -0.00122 -0.00096 -0.00114 -0.00107 0.00011 -0.00055 0.00015 -0.00051 0.00274 0.00264 0.00288 0.00272 0.00261 0.00286 0.00053 0.00118 0.00069 0.00134 0.00086 0.00151 -0.00228 -0.00248 -0.00251 -0.00226 -0.00247 -0.00250 0.00024 0.00027 -0.00006 -0.00003 -0.00025 -0.00028 0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00004 0.00000 0.00005 0.00002 -0.00003 0.00001 -0.00005 2.43210 2.49068 2.44707 2.44284 2.64227 2.49591 2.59611 1.96469 2.76037 2.78347 2.97116 2.92737 2.93864 2.90833 2.91616 2.09059 2.09408 2.91763 2.09067 2.09066 2.57591 2.87229 2.86750 2.09378 2.10058 2.08491 2.08495 2.08429 2.87234 2.07926 2.09163 2.08557 2.09293 2.07974 2.09355 2.09431 2.73445 2.71286 2.66914 2.62832 2.06216 2.64314 2.06529 2.69267 2.06559 2.03424 2.08997 2.17828 2.01483 2.12842 2.08651 2.06826 2.16605 2.05255 2.06458 1.92791 1.91275 1.85523 1.91373 1.91005 1.94363 1.96225 1.89086 1.91693 1.93581 1.88719 1.86860 1.92404 1.91961 1.91571 1.91259 1.92633 1.86471 2.12857 2.04268 2.11136 1.94991 1.92541 1.92083 1.90922 1.91286 1.84254 1.91776 1.93053 1.94807 1.90234 1.89095 1.87286 2.04783 2.15949 2.07506 2.18950 2.06138 2.03214 1.94545 1.93908 1.95614 1.88010 1.85856 1.88045 1.93137 1.94754 1.94693 1.87913 1.88867 1.86717 2.12437 2.10767 2.05115 2.13232 2.03721 2.11366 2.11671 2.04497 2.12151 2.07855 2.09367 2.11096 2.08744 2.12043 2.07532 2.08010 2.08422 2.11887 3.12967 -0.02825 3.08523 -0.01278 3.13165 -0.00920 0.00489 -3.13595 3.13935 -0.00251 -0.00204 3.13929 -3.14154 0.00011 -0.00023 3.14142 -0.78143 -2.92700 1.32070 1.32892 -0.81665 -2.85214 -2.85191 1.28572 -0.74978 0.24313 -2.93430 -1.86664 1.23912 2.27988 -0.89755 -1.08559 1.01551 3.09944 1.03332 3.13442 -1.06483 -3.13330 -1.03220 1.05173 -1.92660 1.17359 2.27440 -0.90859 0.15569 -3.02730 1.07889 -1.03201 -3.07880 -3.08418 1.08810 -0.95869 -1.04031 3.13198 1.08519 -0.78214 -2.90989 1.34705 1.33295 -0.79480 -2.82105 -2.90132 1.25411 -0.77214 0.01173 3.13256 -3.09263 0.02820 -1.00767 -3.10475 1.07361 2.09846 0.00138 -2.10344 0.26314 -2.85800 2.40018 -0.72096 -1.87063 1.29142 -3.04133 -0.94928 1.13814 0.14448 2.23653 -1.95923 0.00086 -3.14045 -3.14146 0.00041 3.14012 -0.00141 -0.00075 3.14090 -3.14112 0.00010 0.00021 3.14143 0.00045 -3.14122 -3.14120 0.00032 3.14112 -0.00054 -0.00009 3.14144 -3.14144 0.00021 0.00023 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000027 0.006656 0.001268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.612953e-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 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 23 7 7 8 8 6 15 19 41 20 24 10 12 14 15 11 25 26 13 27 28 16 17 16 29 30 31 32 33 18 34 35 36 37 38 39 40 20 21 22 23 42 24 43 24 44 1.2869 1.3182 1.2949 1.2926 1.3982 1.3207 1.3738 1.0397 1.4607 1.4731 1.5723 1.5492 1.5551 1.5391 1.5432 1.1063 1.1081 1.5439 1.1063 1.1063 1.3631 1.5199 1.5174 1.108 1.1116 1.1033 1.1033 1.1029 1.52 1.1003 1.1069 1.1036 1.1075 1.1005 1.1079 1.1083 1.447 1.4356 1.4124 1.3909 1.0913 1.3987 1.0929 1.4249 1.0931 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 19 1 1 2 3 3 4 10 10 10 12 12 14 9 9 9 11 11 25 10 10 10 13 13 27 9 9 16 11 11 11 16 16 29 9 9 9 31 31 32 5 5 9 12 12 13 12 12 12 35 35 36 15 15 15 38 38 39 6 6 20 7 7 19 19 19 23 20 20 24 21 21 24 8 8 22 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 19 41 41 2 20 20 4 24 24 12 14 15 14 15 15 11 25 26 25 26 26 13 27 28 27 28 28 16 17 17 16 29 30 29 30 30 31 32 33 32 33 33 9 18 18 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 21 21 19 22 22 23 42 42 24 43 43 24 44 44 22 23 23 116.5387 119.7442 124.8108 115.4392 121.9467 119.5566 118.4966 124.1038 117.6028 118.2934 110.4589 109.605 106.2927 109.6316 109.4382 111.3723 112.4445 108.3404 109.8222 110.9073 108.1234 107.0644 110.2488 109.986 109.7608 109.5886 110.3618 106.8351 121.9506 117.0445 120.9724 111.7316 110.3108 110.0697 109.3811 109.5909 105.5696 109.8922 110.6128 111.6094 108.9963 108.3401 107.3022 117.3457 123.7185 118.8898 125.4611 118.1074 116.4222 111.4532 111.1075 112.099 107.7201 106.4775 107.7383 110.6537 111.601 111.5417 107.6705 108.2101 106.9795 121.7183 120.7593 117.5224 122.1746 116.7212 121.1041 121.2796 117.1637 121.5567 119.0903 119.9569 120.9529 119.5964 121.4931 118.9105 119.1778 119.415 121.4072 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 6 6 5 5 41 41 1 1 2 2 3 3 4 4 12 12 12 14 14 14 15 15 15 10 10 14 14 15 15 10 10 10 12 12 12 15 15 15 10 10 12 12 14 14 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 9 9 17 17 9 9 9 16 16 16 11 11 29 29 30 30 5 5 5 9 9 9 6 6 21 21 6 6 20 20 7 7 19 19 19 19 42 42 20 20 43 43 21 21 44 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 15 15 19 19 19 19 20 20 20 20 24 24 24 24 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 19 41 9 18 20 21 20 21 19 22 19 22 22 23 22 23 11 25 26 11 25 26 11 25 26 16 17 16 17 16 17 31 32 33 31 32 33 31 32 33 5 18 5 18 5 18 13 27 28 13 27 28 13 27 28 16 29 30 16 29 30 16 29 30 13 34 13 34 35 36 37 35 36 37 12 34 12 34 12 34 38 39 40 38 39 40 7 22 7 22 23 42 23 42 24 43 24 43 24 44 24 44 8 23 8 23 8 22 8 179.271 -1.6518 176.7422 -0.7611 179.4487 -0.5257 0.2878 -179.6867 179.8514 -0.1622 -0.1115 179.8749 -180.0055 0.0008 -0.0036 180.0027 -44.7733 -167.7093 75.6679 76.1264 -46.8096 -163.4323 -163.3998 73.6642 -42.9585 13.9501 -168.1016 -106.9338 71.0145 130.6418 -51.4099 -62.2339 58.1597 177.5508 59.1653 179.5589 -61.0501 -179.5687 -59.1751 60.216 -110.3737 67.2546 130.3304 -52.0414 8.9517 -173.4201 61.7793 -59.1789 -176.4447 -176.7376 62.3042 -54.9616 -59.6368 179.405 62.1393 -44.7594 -166.6603 77.2403 76.4361 -45.4648 -161.5643 -166.1786 71.9205 -44.179 0.6659 179.5138 -177.2028 1.6451 -57.8922 -178.0403 61.3482 120.0774 -0.0707 -120.6821 15.0461 -163.8191 137.4805 -41.3847 -107.2284 73.9064 -174.125 -54.2476 65.3546 8.4079 128.2853 -112.1125 0.0359 -179.95 -179.9889 0.0253 179.9302 -0.0648 -0.0453 179.9596 -179.9737 0.0051 0.0129 179.9916 0.0268 -179.9788 -179.9784 0.016 179.9734 -0.033 -0.0052 179.9884 -179.9928 0.0136 0.0126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1955999999998 AuxInfo=1/0/N:17,18,14,13,11,16,23,21,10,22,12,15,24,19,20,9,5,6,8,7,3,4,1,2/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,21.1,22.1,23.1,24.1/rA:44O1O1O1O1N2NNNCCCC3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s10;s9;s11;s9;s5s9;s12s13;s12;s15;s6;s7s19;s19;s20;s21;s8s22s23;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s6;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157053 0.000000 6.157645 7.028487 0.000000 4.773927 6.206821 2.164025 0.000000 5.525530 3.893991 6.888511 7.282009 0.000000 4.139111 2.583508 6.316011 6.337749 1.387561 0.000000 1.216425 1.236468 5.985509 5.005309 4.313263 2.925918 0.000000 4.984378 6.023481 1.220963 1.220510 6.450252 5.668520 4.915014 0.000000 7.819478 5.954250 8.981920 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0.20754 -9.1300 -0.2271 -0.0115 9.1328 -170.0011 -155.1307 -137.4335 0.5819 1.7864 -0.2379 -15.8127 -0.9423 16.7550 0.5819 1.7864 -0.2379 -303.6145 -28.3342 10.8937 -53.5518 58.8214 6.9940 19.2795 6.7479 1.0988 -5.6470 -14059.3150 -2336.5525 -711.8539 399.4900 170.3737 -70.1070 -69.2421 79.8569 -64.8341 -2774.7343 -2122.9880 -456.1375 -36.9248 48.2812 -9.4072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:17,18,14,13,11,16,23,21,10,22,12,15,24,19,20,9,5,6,8,7,3,4,1,2/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,21.1,22.1,23.1,24.1/rA:44O1O1O1O1N2NNNCCCC3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s10;s9;s11;s9;s5s9;s12s13;s12;s15;s6;s7s19;s19;s20;s21;s8s22s23;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s6;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277956 0.000000 6.277295 7.176695 0.000000 4.801784 6.319010 2.285767 0.000000 5.630240 3.909097 6.966427 7.378888 0.000000 4.232662 2.603391 6.383944 6.408328 1.398156 0.000000 1.286899 1.318226 6.063299 5.033142 4.345941 2.947878 0.000000 5.026208 6.107106 1.294907 1.292639 6.489077 5.686913 4.921953 0.000000 7.870875 5.867590 9.157660 9.780411 2.445535 3.726047 6.590437 8.823844 0.000000 8.467014 6.428522 9.953004 10.533700 3.402691 4.526805 7.221232 9.606219 1.572258 0.000000 9.997742 7.928006 11.249719 11.970933 4.816341 6.017902 8.749275 10.993062 2.589620 1.543200 0.000000 8.682766 6.589930 10.273964 10.846011 3.579311 4.719825 7.432093 9.919730 1.549178 2.564114 2.916778 0.000000 10.470432 8.285465 12.183609 12.797315 5.439695 6.582605 9.236515 11.860160 3.064278 2.532647 1.543904 2.561344 0.000000 8.353321 6.606232 8.500416 9.465104 2.733986 4.128646 7.072699 8.378452 1.555105 2.555606 3.221505 2.537144 3.964052 0.000000 6.356979 4.330542 8.285092 8.621502 1.320737 2.312858 5.083420 7.778467 1.539089 2.489686 3.870391 2.521052 4.284217 2.555702 0.000000 9.820286 7.649544 11.579793 12.154692 4.817203 5.937597 8.585824 11.231693 2.548140 2.855438 2.533953 1.363115 1.517387 3.502969 3.657105 0.000000 8.450717 6.478287 10.023179 10.545879 3.788981 4.737771 7.249525 9.654608 2.617488 3.960821 4.422130 1.519902 3.949375 3.212539 3.010642 2.510097 0.000000 6.068458 3.828131 9.157409 9.144732 2.506659 2.789266 4.890607 8.473080 2.634284 3.140703 4.430287 3.048262 4.508572 3.970343 1.519953 3.893785 3.444135 0.000000 3.702635 2.860954 5.040525 5.060333 2.397541 1.373830 2.545293 4.313112 4.842666 5.652416 7.126866 5.897271 7.808257 4.900756 3.572913 7.164499 5.800491 4.161264 0.000000 2.375801 2.389328 4.792499 4.180932 3.738424 2.464017 1.460737 3.769980 6.160317 6.893356 8.405383 7.142080 9.039445 6.332590 4.776840 8.386015 6.961462 5.031944 1.446971 0.000000 4.840072 4.291332 4.164940 4.808920 2.801790 2.442467 3.826143 3.775213 5.055634 5.919648 7.278960 6.192338 8.099963 4.659120 4.121347 7.484687 6.100383 5.089001 1.435581 2.464627 0.000000 2.734349 3.644364 3.633280 2.768950 4.887305 3.749491 2.446263 2.476964 7.331990 8.078769 9.569411 8.356688 10.285612 7.294123 6.037802 9.634011 8.121581 6.416869 2.490046 1.412446 2.840723 0.000000 5.017783 5.081791 2.774511 3.663523 4.192639 3.714166 4.287594 2.502456 6.411073 7.245240 8.577046 7.540485 9.449978 5.881394 5.512114 8.839893 7.377118 6.440104 2.463498 2.827956 1.390863 2.462443 0.000000 4.132946 4.809672 2.369523 2.376179 5.052094 4.213818 3.734165 1.473140 7.424923 8.217514 9.632702 8.516057 10.455019 7.091922 6.327143 9.821074 8.289420 7.000081 2.839998 2.423255 2.433600 1.398650 1.424890 0.000000 8.287558 6.410972 9.375621 10.030635 3.350143 4.420716 7.060837 9.081551 2.188733 1.106306 2.196330 3.499823 3.502525 2.665930 2.818697 3.916415 4.785162 3.658145 5.372679 6.612433 5.508452 7.698715 6.754700 7.747338 0.000000 8.143735 6.017831 10.331381 10.681978 3.650974 4.518722 6.948008 9.856270 2.209422 1.108126 2.161778 2.939741 2.744503 3.501478 2.584274 3.103543 4.267403 2.662348 5.749361 6.842358 6.264266 8.112170 7.609856 8.431804 1.780826 0.000000 10.465062 8.485374 11.099191 12.022282 5.031977 6.343583 9.194491 10.967576 2.828933 2.184582 1.106299 3.180191 2.180094 2.895455 4.277284 2.918518 4.559364 5.117479 7.329766 8.687443 7.268714 9.759163 8.502089 9.666264 2.552368 3.084581 0.000000 10.500323 8.452642 11.833077 12.524691 5.563407 6.677938 9.285603 11.570155 3.543139 2.181722 1.106338 3.973325 2.190039 4.150825 4.657293 3.479283 5.490181 5.083173 7.765014 8.989458 7.940476 10.143270 9.206936 10.227873 2.502418 2.506936 1.776748 0.000000 11.549640 9.373270 13.021971 13.743660 6.406917 7.604754 10.307659 12.765985 3.976565 3.488253 2.190613 3.346049 1.107973 4.615592 5.302251 2.155434 4.590721 5.591155 8.795971 10.063766 8.994629 11.282185 10.319724 11.384610 4.350409 3.802066 2.436005 2.615069 0.000000 10.479407 8.244867 12.717226 13.163270 5.850586 6.841416 9.294000 12.299649 3.667152 2.927035 2.190239 3.194604 1.111593 4.807358 4.608361 2.160838 4.519418 4.481509 8.133684 9.261808 8.589802 10.566441 9.961541 10.865496 3.890728 2.703833 3.084483 2.439295 1.767595 0.000000 9.452725 7.677894 9.361221 10.453452 3.828281 5.225302 8.171165 9.329708 2.191606 2.807189 2.905875 2.767822 3.639428 1.103282 3.508743 3.367672 3.583017 4.805217 5.990093 7.426358 5.668153 8.359168 6.827383 8.090277 2.981831 3.865042 2.248461 3.825705 4.054623 4.628528 0.000000 8.034927 6.446493 7.806855 8.841120 2.604558 3.909916 6.777331 7.730316 2.200855 2.784339 3.633536 3.504342 4.674552 1.103324 2.806402 4.438550 4.206200 4.281217 4.490327 5.921036 4.093895 6.782696 5.245888 6.488794 2.435149 3.710657 3.308173 4.363430 5.355652 5.438881 1.796391 0.000000 8.170545 6.542767 8.056260 9.066377 2.751751 4.047855 6.912234 7.967005 2.213184 3.531897 4.208782 2.809140 4.719929 1.102948 2.829666 3.950082 2.921642 4.240199 4.678657 6.096480 4.334927 6.983082 5.494781 6.718614 3.700563 4.368401 3.860499 5.194780 5.329044 5.574065 1.788718 1.776982 0.000000 10.469613 8.293494 12.360887 12.906804 5.666841 6.720752 9.264518 12.002989 3.538130 3.949959 3.520188 2.117079 2.235855 4.399693 4.516979 1.100316 2.684567 4.591301 7.948369 9.126467 8.297633 10.381222 9.640165 10.597147 5.016414 4.108947 3.829836 4.386233 2.481347 2.675569 4.206555 5.404560 4.669936 0.000000 8.571396 6.771287 9.450689 10.160077 3.774449 4.789563 7.366525 9.199088 2.892449 4.376828 4.839251 2.183073 4.589955 2.918924 3.338294 3.245164 1.106855 4.121547 5.652909 6.877467 5.711099 7.907715 6.898999 7.905193 5.033158 4.889168 4.739795 5.938920 5.134673 5.320176 3.270619 3.897170 2.299439 3.464689 0.000000 9.302362 7.315779 11.020472 11.518904 4.877408 5.764937 8.141317 10.650585 3.560463 4.734214 4.934060 2.176300 4.138861 4.159754 4.037281 2.622535 1.103643 4.241418 6.834700 7.938257 7.160741 9.102535 8.413725 9.300260 5.655071 4.971716 5.075742 5.977913 4.599145 4.649647 4.334812 5.205209 3.874360 2.321948 1.785152 0.000000 7.516913 5.554195 9.583791 9.895256 3.425417 4.093970 6.358136 9.096481 2.928079 4.278418 5.027571 2.191647 4.624987 3.702763 2.722392 3.256128 1.107536 2.862631 5.175841 6.201076 5.678263 7.401295 6.949166 7.711480 5.039711 4.382385 5.309389 6.037386 5.402211 5.011755 4.317290 4.535611 3.358356 3.460775 1.774029 1.785910 0.000000 7.080511 4.814121 10.203173 10.238332 3.390346 3.865645 5.937936 9.550487 2.676257 2.985575 3.982024 2.635580 3.748558 4.187141 2.168286 3.153783 3.214088 1.100535 5.238578 6.128035 6.094460 7.513294 7.464247 8.077681 3.768934 2.374398 4.780004 4.626958 4.811127 3.586614 4.823130 4.682328 4.547998 3.761877 4.103002 3.804428 2.818391 0.000000 5.530353 3.317078 9.005285 8.828677 2.833058 2.742953 4.414759 8.242755 3.425366 4.185461 5.430265 3.593703 5.362154 4.613668 2.185729 4.522514 3.523176 1.107853 4.022475 4.705428 5.084587 6.092083 6.368516 6.787374 4.699146 3.757914 6.060821 6.142398 6.405997 5.337338 5.504065 4.970478 4.638846 5.040586 4.170731 4.237555 2.648103 1.782889 0.000000 5.685975 3.461439 9.154623 8.991109 2.898420 2.873725 4.572447 8.399304 3.325010 3.405594 4.772393 3.982192 5.029988 4.614159 2.185299 4.694677 4.533907 1.108262 4.167832 4.865545 5.214944 6.253792 6.508164 6.942057 3.700991 2.713994 5.548951 5.218730 6.137288 4.853416 5.456162 4.705092 5.012277 5.455144 5.181421 5.327225 3.966508 1.789337 1.781204 0.000000 3.769301 1.771213 7.047431 6.761897 2.166888 1.039669 2.515780 6.209741 4.134007 4.805118 6.304922 4.962236 6.727836 4.837766 2.602687 6.085759 4.969953 2.461401 2.048269 2.597628 3.353477 4.003110 4.510116 4.756744 4.815279 4.555850 6.785026 6.912538 7.795089 6.826463 5.906840 4.722102 4.820104 6.809391 5.218397 5.909774 4.181620 3.551620 2.215621 2.355153 0.000000 5.804541 4.944751 4.842690 5.788285 2.414561 2.644723 4.700989 4.670508 4.335352 5.240689 6.493472 5.500912 7.355789 3.710343 3.684220 6.770436 5.495315 4.900214 2.163822 3.442903 1.091254 3.931652 2.171168 3.436553 4.828302 5.745748 6.372123 7.192678 8.186008 7.944407 4.667445 3.118576 3.385906 7.603596 5.021575 6.567265 5.253689 5.801483 5.050383 5.156730 3.673329 0.000000 2.377379 3.952758 3.985713 2.450693 5.862345 4.635118 2.639379 2.701588 8.302114 9.012001 10.523514 9.288261 11.206409 8.344611 6.947207 10.549768 9.018891 7.167939 3.478311 2.175116 3.933634 1.092913 3.456149 2.173270 8.643894 8.964055 10.764565 11.069661 12.225532 11.425947 9.418550 7.846248 8.037565 11.272708 8.851939 9.966465 8.232345 8.258761 6.765423 6.929635 4.709576 5.024552 0.000000 6.075184 6.161488 2.425673 3.980619 4.852874 4.611086 5.379406 2.696650 6.862841 7.696988 8.924223 7.998447 9.861556 6.101004 6.162556 9.280378 7.844483 7.238084 3.462700 3.920466 2.172016 3.437877 1.093054 2.175083 7.151309 8.186212 8.718731 9.553840 10.658850 10.462107 6.939284 5.414112 5.676342 10.083108 7.245267 8.869522 7.538737 8.215199 7.231822 7.362970 5.483652 2.532970 4.340365 0.000000 0.4983912 0.0963487 0.0862979 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= 264 264 265 266 266 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13817 LenP2D= 43151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.25D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 264 264 264 264 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1139.26734148043 -1139.42696509196 -0.159623611537 -1136.51481202482 2.912153067142 -1139.70088089874 -3.186068873918 -1139.83315487698 -0.132273978244 -1139.55691475464 0.276240122338 -1139.91934601577 -0.362431261128 -1139.94121307389 -0.021867058116 -1139.94195654683 -0.000743472942 -1139.94349283029 -0.001536283457 -1139.94355492418 -0.000062093894 -1139.94356354057 -0.000008616388 -1139.94355436338 0.000009177188 -1139.94354159076 0.000012772622 -1139.94355615244 -0.000014561681 -1139.94355737485 -0.000001222410 -1139.94355751986 -0.000000145015 -1139.94355757857 -0.000000058705 -1139.94355759447 -0.000000015898 -1139.94355759822 -0.000000003751 -1139.94355759863 -0.000000000415 -1139.94355759860 0.000000000029 -1139.94355759860 0.000000000001 -1139.94355760 23 1.136083916163e+03 -6.720708021882e+03 2.414154712875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59202358e+00 -8.93316299e-02 -4.52228166e-03 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 8 8 8 8 7 7 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 0.085863063 0.049454043 0.001156845 -0.085218526 0.041678905 0.002558836 0.002063279 -0.098397415 -0.003957255 0.077269457 0.060786474 0.001697327 0.007136754 -0.014883699 0.000202719 -0.016361361 0.008915129 -0.000234057 -0.000781473 -0.069350951 -0.002817378 -0.062237047 0.032346432 0.001886930 0.007915834 0.002789248 -0.003466314 -0.000083094 0.000945134 -0.006074287 -0.004166438 -0.003963649 -0.005721561 0.009245229 -0.001288551 0.000664377 -0.009218269 -0.000773294 -0.007571281 0.003823965 -0.005804736 0.000179373 -0.009227410 -0.007656180 0.001059918 -0.016142092 0.000929835 -0.004521249 0.003692441 -0.001067626 0.012055671 -0.004095410 0.012588692 -0.000028737 -0.000578970 0.009482128 0.000466142 0.007113468 -0.024899266 -0.001098700 -0.024452669 0.007504130 0.000446916 0.010350781 0.016069415 0.000581899 0.023592285 -0.010742933 -0.000656358 -0.019636495 -0.004877184 -0.000054471 0.001570790 -0.000526859 0.001402614 -0.001656124 0.001187332 0.001038018 0.000174890 0.001049500 0.000843033 -0.000253890 0.000503806 -0.000560908 0.000079710 0.000964384 0.000107375 -0.001260055 0.000264572 -0.001497354 -0.004624259 -0.001674622 -0.000196922 0.003791519 0.000490605 -0.003747683 0.002258441 -0.000150887 0.003941287 -0.000335859 0.001132531 0.008149984 0.003877539 -0.000909275 -0.000583634 -0.003239751 -0.000224709 0.002566427 0.001895245 0.005450583 0.002420355 0.000482911 -0.003685870 -0.000044926 0.004079292 0.002027756 0.003120076 0.003786778 0.002694414 -0.003369775 0.009261211 -0.011298932 -0.000552495 0.001271414 0.004332142 0.000174749 -0.006323354 -0.004603209 -0.000122234 -0.000703746 0.003192662 0.000156706 0.098397415 0.020087420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.97713966897 -1139.97717447406 -0.000034805090 -1139.97717252509 0.000001948971 -1139.97717458615 -0.000002061060 -1139.97717471972 -0.000000133567 -1139.97717474071 -0.000000020991 -1139.97717474359 -0.000000002882 -1139.97717474728 -0.000000003690 -1139.97717474739 -0.000000000107 -1139.97717474740 -0.000000000007 -1139.97717474737 0.000000000030 -1139.97717475 11 1.134709886799e+03 -6.675262190569e+03 2.392348811997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813811 -18.812841 -18.799485 -18.799189 -14.224874 -14.211510 -14.088761 -14.057348 -10.009962 -9.998528 -9.984659 -9.975025 -9.960085 -9.955021 -9.945006 -9.942398 -9.924177 -9.921737 -9.912107 -9.910260 -9.908193 -9.907505 -9.901199 -9.894171 -1.119476 -1.108319 -0.971899 -0.959599 -0.952969 -0.855665 -0.818834 -0.783121 -0.770633 -0.737098 -0.713312 -0.705308 -0.688569 -0.673022 -0.647692 -0.637300 -0.613910 -0.607297 -0.573517 -0.561384 -0.545566 -0.539250 -0.519496 -0.498361 -0.482874 -0.481080 -0.475583 -0.469070 -0.462103 -0.454849 -0.446709 -0.439191 -0.430579 -0.427426 -0.424567 -0.418851 -0.406545 -0.402351 -0.398288 -0.394031 -0.378344 -0.373969 -0.366195 -0.360425 -0.356353 -0.352362 -0.346131 -0.335895 -0.327640 -0.326812 -0.301681 -0.296031 -0.288258 -0.282978 -0.282308 -0.278977 -0.275178 -0.266109 -0.262574 -0.257110 -0.244764 -0.238374 -0.222025 -0.216512 -0.151754 -0.137584 -0.077120 -0.060251 -0.035805 -0.025975 0.032168 0.044869 0.059216 0.065995 0.073010 0.074234 0.085365 0.088996 0.098589 0.101423 0.109172 0.111467 0.116707 0.117938 0.122428 0.125723 0.128228 0.134834 0.137583 0.139412 0.144690 0.146963 0.150694 0.155380 0.159448 0.163693 0.169648 0.173202 0.181261 0.189629 0.191362 0.195687 0.198806 0.203065 0.209226 0.215214 0.222521 0.229028 0.234979 0.238031 0.239461 0.255862 0.260648 0.262586 0.272992 0.277123 0.280181 0.295801 0.296646 0.300928 0.305852 0.307528 0.313459 0.316001 0.330109 0.337958 0.339358 0.344567 0.351413 0.354651 0.360380 0.366680 0.368117 0.370639 0.371971 0.375787 0.384477 0.392333 0.404580 0.411131 0.417265 0.423524 0.429620 0.439533 0.447257 0.453636 0.461597 0.465486 0.474695 0.486975 0.493402 0.498609 0.507355 0.511591 0.517888 0.527575 0.534033 0.543893 0.551332 0.558999 0.579274 0.581846 0.593959 0.596316 0.601562 0.603453 0.622631 0.626425 0.635489 0.654792 0.660021 0.669416 0.671953 0.676217 0.683377 0.697217 0.723616 0.727521 0.740873 0.787874 0.789738 0.801017 0.814739 0.826889 0.849715 0.871295 0.889896 0.897838 0.905247 0.919037 0.939590 0.946575 0.950624 0.966927 0.971509 0.988915 1.011903 1.012947 1.035436 1.037218 1.061472 1.072189 1.078624 1.087325 1.100667 1.105557 1.107160 1.112587 1.128876 1.137991 1.166490 1.178374 1.191789 1.211381 1.231396 1.245268 1.269141 1.283060 1.299461 1.336899 1.353931 1.378557 1.387179 1.393754 1.435435 1.439076 1.508751 1.525703 1.565877 1.609904 1.741560 1.775647 22.213714 22.389715 22.522272 22.525871 22.546517 22.564674 22.594092 22.614483 22.616917 22.629438 22.649198 22.664230 22.672668 22.711661 22.732294 22.739891 31.325227 31.353787 31.479892 31.533977 41.446540 41.449782 41.540991 41.566379 29.116901 29.116663 29.116856 29.116874 22.047082 22.046823 22.043753 22.045548 15.955365 15.954002 15.953992 15.955132 15.952897 15.954152 15.953926 15.958207 15.954920 15.956303 15.957205 15.957742 15.955751 15.957914 15.955700 15.955803 2.474601 2.489561 2.197649 2.593071 2.813515 1.725666 1.747408 1.574964 1.855570 1.765961 1.513314 1.499300 1.407191 2.053082 1.864522 1.522397 1.391765 1.583643 1.567802 1.899284 1.332677 1.770047 1.864209 2.383060 1.639066 1.711573 2.129434 1.706909 1.565048 1.138648 2.291560 1.269961 1.131526 1.310130 2.053350 1.255878 1.157065 1.581348 1.093356 1.108180 1.071072 1.040082 1.078876 1.470739 1.235893 1.277477 1.138318 1.201909 1.215051 1.199192 1.344489 1.321697 1.442897 1.957979 2.204519 1.704113 1.539779 2.377690 2.343409 2.384588 2.290021 2.584184 1.502374 1.455798 2.462090 2.412190 1.697928 1.967997 1.970448 1.511078 2.928741 1.531999 1.625594 2.773508 1.998602 1.546004 1.311327 1.784649 1.202708 1.376540 1.299832 1.252858 1.319489 1.240358 1.251395 1.646524 1.261662 1.444946 1.277784 2.391749 1.380007 1.580826 1.693119 1.358546 1.755433 1.471514 1.995221 1.027589 1.208177 2.248426 1.379719 1.853073 1.504939 1.317031 1.588501 1.515342 1.973699 1.543748 1.326201 2.016127 1.591735 1.666141 2.151938 1.390870 1.302412 1.524953 1.575765 1.615457 1.438163 1.543328 1.598924 1.743779 1.719656 1.672501 1.956789 1.584594 1.957521 2.235391 1.795745 1.624792 1.877819 2.146763 1.943515 2.089601 1.992770 2.007809 2.026878 1.981635 2.130425 1.795174 2.082397 1.702225 2.706339 2.042481 2.487352 2.144386 1.907773 1.775181 2.621226 2.012729 2.084014 2.354220 2.508128 1.942591 2.312585 2.514639 2.270543 2.423038 2.158517 2.458412 2.949222 2.042791 2.618762 2.533085 2.251326 2.079622 2.349266 2.245210 2.032205 2.418993 2.339630 2.453098 2.523155 2.352614 2.322581 2.294965 2.310768 2.247974 2.298303 2.279433 2.201747 2.354081 2.387277 2.405377 2.557488 2.697004 2.981203 2.794529 2.877952 2.987420 2.813517 3.011075 2.947644 2.847223 2.897396 2.983741 2.875574 2.916700 2.867935 2.674716 2.903574 2.619689 2.951759 2.745469 2.721211 2.776012 2.667836 2.698770 2.767921 2.679181 2.801394 2.722243 2.669765 2.733316 2.705948 2.849099 2.715771 2.720353 2.764235 3.642341 3.136855 3.325456 3.671012 3.236778 3.054883 3.284353 3.729936 4.330917 4.519306 4.773773 5.316405 5.365440 57.414181 57.411431 57.412404 57.413451 57.403872 57.414820 57.399764 57.397982 57.388237 57.391364 57.388715 57.391545 57.399901 57.391941 57.385415 57.397934 80.066165 80.066878 80.089658 80.047024 105.850806 105.851210 105.838441 105.837279 1.134709886799D+03 PT8968.700S Sun Jan 7 03:23:00 2018 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 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-0.06002 0.20814 0.28799 1.15917 0.83097 0.82956 0.77161 0.93475 1.01576 1.13896 0.10218 0.21009 0.44533 1.15964 0.83049 0.89059 0.65253 0.93672 0.99782 0.97678 0.04643 0.17209 0.31361 1.15965 0.83048 0.89328 0.64577 0.99368 0.95131 0.96695 0.15759 0.07087 0.31487 1.17436 0.81379 0.72170 0.60069 0.85593 0.86165 0.86197 -0.01329 -0.02242 -0.00754 1.17431 0.81415 0.72173 0.65844 0.87661 0.91560 0.85886 0.10473 0.19079 0.14243 1.17428 0.81424 0.72233 0.63436 0.85517 0.90468 0.89970 0.07440 0.18413 0.18287 1.17446 0.81396 0.74974 0.40325 0.90930 0.77401 0.86699 -0.13289 0.18714 -0.13740 1.17427 0.81425 0.72446 0.63991 0.90054 0.90680 0.86518 0.16324 0.18691 0.05735 1.17424 0.81420 0.72502 0.71870 0.92669 0.84996 0.92990 0.21939 0.15375 0.24720 1.17449 0.81391 0.76856 0.41953 0.88527 0.90104 0.72859 -0.04934 0.07321 0.21778 1.17443 0.81407 0.74509 0.57574 0.91847 0.77105 0.89716 0.09506 0.25853 0.13634 1.17419 0.81427 0.72113 0.75303 0.92834 0.92229 0.87926 0.25325 0.23201 0.16187 1.17415 0.81429 0.72107 0.72103 0.95112 0.86886 0.92598 0.27877 0.14198 0.22337 1.17438 0.81398 0.77161 0.31360 0.85658 0.94106 0.77705 -0.04204 -0.07895 0.17537 1.17427 0.81398 0.75504 0.36855 0.93872 0.76870 0.89518 -0.14180 -0.07003 0.24183 1.17432 0.81409 0.75117 0.55602 0.95806 0.89743 0.77913 0.06995 0.05441 0.23729 1.17436 0.81397 0.75571 0.61407 0.95179 0.94472 0.72507 0.16398 0.16816 0.18691 1.17441 0.81400 0.75773 0.57622 0.91375 0.96999 0.72230 0.08636 0.14380 0.20942 1.17433 0.81401 0.76344 0.36289 0.80316 0.92561 0.86402 -0.10842 -0.27641 0.23114 0.51422 0.26478 0.51673 0.26378 0.51485 0.27018 0.51420 0.26980 0.51217 0.26922 0.50990 0.27693 0.51197 0.26497 0.51011 0.26146 0.51116 0.26838 0.51579 0.27130 0.50865 0.25987 0.51075 0.25831 0.51065 0.25827 0.50636 0.22023 0.50443 0.24885 0.50288 0.24361 0.46493 0.15543 0.50691 0.19431 0.49637 0.16820 0.50518 0.20268 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 O O O O N N 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 -0.188930 -0.271841 -0.212890 -0.207383 0.009143 -0.438386 0.023310 0.015570 0.153160 -0.457650 -0.446163 0.391439 -0.432908 -0.759057 0.066955 -0.385938 -0.839655 -0.820605 0.297366 0.255565 -0.291857 -0.498748 -0.367969 0.446227 0.221005 0.219490 0.214970 0.216002 0.218611 0.213167 0.223061 0.228439 0.220455 0.212915 0.231482 0.230941 0.231075 0.273401 0.246718 0.253513 0.379648 0.298785 0.335429 0.292139 0.00000 -3.86894010e+00 -3.19759464e-01 -2.41517126e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.8339 -0.8127 -0.0006 9.8674 -172.2641 -157.2685 -137.8532 0.8740 2.7025 0.2903 -16.4688 -1.4732 17.9420 0.8740 2.7025 0.2903 -353.9589 -43.0434 12.2473 -52.6952 61.8007 5.1689 15.5015 5.5531 3.8960 -3.2228 -14561.1036 -2340.7909 -729.4961 409.2227 212.1395 -107.5859 -28.7987 93.5071 -30.7488 -2835.2361 -2180.0695 -461.2585 -10.4719 59.5867 -20.0747 0 -1139.9771747 3.412E-9 5.259E-5 -12.2441699,-1.095296,13.3394659,0.6497734,2.0092293,0.2157983 C01 [X(C16H20N4O4)] -3.8689401 -0.3197595 -0.0002415 @ 0.000129738 0.000068460 -0.000027756 0.000220537 -0.000111175 -0.000025875 -0.000008658 -0.000039369 -0.000006229 0.000043720 0.000049605 -0.000004073 -0.000034580 -0.000042752 -0.000027633 0.000095522 -0.000000485 0.000005995 -0.000365471 0.000011633 0.000104745 -0.000132208 0.000016365 0.000027567 -0.000024637 -0.000045157 0.000099979 -0.000026163 0.000003211 -0.000025183 0.000036136 0.000019719 -0.000018007 0.000009733 0.000071579 -0.000058755 -0.000021495 -0.000011826 0.000018969 0.000052161 0.000040550 -0.000033403 -0.000046993 -0.000006411 0.000015607 -0.000013043 0.000052325 0.000038872 0.000014988 -0.000072322 0.000014840 -0.000027019 -0.000003676 -0.000039727 -0.000032384 -0.000021083 0.000014696 0.000047289 0.000068108 -0.000024133 0.000005359 -0.000010342 -0.000003811 -0.000048318 -0.000006934 -0.000002570 -0.000052139 0.000022694 -0.000001064 0.000158072 -0.000059264 -0.000001048 0.000006327 0.000010978 0.000001617 -0.000000236 0.000010675 -0.000011474 0.000005973 -0.000023679 0.000019016 0.000013169 0.000002044 -0.000010169 -0.000014353 0.000015159 -0.000017827 0.000019332 -0.000003576 -0.000015087 -0.000024620 0.000009348 -0.000018932 -0.000003258 0.000007299 -0.000002003 0.000001555 -0.000013418 0.000003200 0.000012015 -0.000034874 -0.000000653 0.000003131 0.000005602 0.000013686 -0.000014341 -0.000002138 -0.000014373 0.000000915 0.000017065 -0.000028399 -0.000013242 0.000013588 -0.000002614 -0.000008638 -0.000009730 0.000025502 0.000017348 0.000015820 0.000007166 0.000003378 0.000000206 0.000003763 0.000006615 -0.000003146 0.000001677 0.000003856 -0.000003231 0.000005946 0.000004926 -0.000007443 -0.000002044 312.1955999999998 AuxInfo=1/0/N:17,18,14,13,11,16,23,21,10,22,12,15,24,19,20,9,5,6,8,7,3,4,1,2/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,21.1,22.1,23.1,24.1/rA:44O1O1O1O1N2NNNCCCC3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s10;s9;s11;s9;s5s9;s12s13;s12;s15;s6;s7s19;s19;s20;s21;s8s22s23;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s6;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000228115 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H20N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1955999999998 0 1 AuxInfo=1/0/N:17,18,14,13,11,16,23,21,10,22,12,15,24,19,20,9,5,6,8,7,3,4,1,2/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,21.1,22.1,23.1,24.1/rA:44O1O1O1O1N2NNNCCCC3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s10;s9;s11;s9;s5s9;s12s13;s12;s15;s6;s7s19;s19;s20;s21;s8s22s23;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s6;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17625.inp" -scrdir="/scratch/" chk=000228115-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 000228115 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 16 16 16 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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| 0.000345 0.000056 0.090053 0.024542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.144770e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2008.2263412518 280 656 280 88 88 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 44 44 44 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 0 312.1955999999998 AuxInfo=1/0/N:17,18,14,13,11,16,23,21,10,22,12,15,24,19,20,9,5,6,8,7,3,4,1,2/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,21.1,22.1,23.1,24.1/rA:44O1O1O1O1N2NNNCCCC3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s10;s9;s11;s9;s5s9;s12s13;s12;s15;s6;s7s19;s19;s20;s21;s8s22s23;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s6;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277956 0.000000 6.277295 7.176695 0.000000 4.801784 6.319010 2.285767 0.000000 5.630240 3.909098 6.966426 7.378888 0.000000 4.232661 2.603391 6.383944 6.408328 1.398157 0.000000 1.286898 1.318225 6.063298 5.033142 4.345941 2.947877 0.000000 5.026207 6.107105 1.294907 1.292639 6.489076 5.686913 4.921952 0.000000 7.870875 5.867591 9.157659 9.780410 2.445535 3.726047 6.590437 8.823844 0.000000 8.467014 6.428523 9.953004 10.533701 3.402691 4.526806 7.221233 9.606218 1.572258 0.000000 9.997742 7.928006 11.249719 11.970933 4.816341 6.017903 8.749275 10.993063 2.589621 1.543200 0.000000 8.682765 6.589930 10.273964 10.846011 3.579310 4.719825 7.432092 9.919730 1.549178 2.564114 2.916779 0.000000 10.470432 8.285465 12.183609 12.797315 5.439695 6.582605 9.236515 11.860159 3.064278 2.532647 1.543904 2.561344 0.000000 8.353320 6.606232 8.500416 9.465104 2.733985 4.128646 7.072699 8.378452 1.555104 2.555606 3.221505 2.537144 3.964052 0.000000 6.356979 4.330542 8.285092 8.621502 1.320737 2.312859 5.083420 7.778467 1.539089 2.489686 3.870391 2.521052 4.284217 2.555702 0.000000 9.820286 7.649544 11.579793 12.154692 4.817203 5.937598 8.585824 11.231693 2.548141 2.855439 2.533954 1.363116 1.517387 3.502969 3.657106 0.000000 8.450717 6.478287 10.023178 10.545879 3.788981 4.737771 7.249525 9.654608 2.617489 3.960821 4.422130 1.519902 3.949375 3.212539 3.010642 2.510098 0.000000 6.068458 3.828131 9.157409 9.144732 2.506659 2.789266 4.890608 8.473080 2.634284 3.140703 4.430286 3.048261 4.508572 3.970342 1.519953 3.893785 3.444135 0.000000 3.702635 2.860954 5.040525 5.060333 2.397541 1.373830 2.545293 4.313112 4.842666 5.652416 7.126866 5.897270 7.808257 4.900755 3.572913 7.164499 5.800490 4.161263 0.000000 2.375800 2.389328 4.792499 4.180931 3.738425 2.464017 1.460737 3.769980 6.160317 6.893356 8.405384 7.142079 9.039445 6.332590 4.776840 8.386015 6.961462 5.031944 1.446972 0.000000 4.840071 4.291332 4.164940 4.808920 2.801790 2.442467 3.826143 3.775212 5.055634 5.919648 7.278960 6.192338 8.099963 4.659120 4.121347 7.484687 6.100383 5.089001 1.435581 2.464627 0.000000 2.734349 3.644364 3.633279 2.768949 4.887306 3.749491 2.446263 2.476963 7.331990 8.078769 9.569411 8.356688 10.285612 7.294123 6.037802 9.634011 8.121581 6.416870 2.490047 1.412446 2.840723 0.000000 5.017782 5.081791 2.774511 3.663522 4.192640 3.714167 4.287594 2.502455 6.411073 7.245240 8.577047 7.540485 9.449979 5.881394 5.512114 8.839893 7.377118 6.440104 2.463498 2.827956 1.390863 2.462443 0.000000 4.132946 4.809672 2.369522 2.376179 5.052095 4.213818 3.734165 1.473139 7.424923 8.217514 9.632703 8.516057 10.455019 7.091922 6.327144 9.821075 8.289420 7.000081 2.839999 2.423255 2.433600 1.398650 1.424890 0.000000 8.287557 6.410972 9.375621 10.030635 3.350143 4.420716 7.060837 9.081551 2.188733 1.106306 2.196330 3.499822 3.502525 2.665930 2.818696 3.916415 4.785161 3.658144 5.372678 6.612433 5.508452 7.698716 6.754700 7.747338 0.000000 8.143735 6.017832 10.331381 10.681979 3.650975 4.518722 6.948008 9.856270 2.209422 1.108126 2.161778 2.939741 2.744503 3.501478 2.584274 3.103543 4.267403 2.662348 5.749360 6.842358 6.264266 8.112171 7.609857 8.431805 1.780826 0.000000 10.465061 8.485374 11.099191 12.022281 5.031976 6.343583 9.194490 10.967575 2.828933 2.184582 1.106300 3.180191 2.180095 2.895455 4.277284 2.918518 4.559364 5.117478 7.329765 8.687443 7.268713 9.759163 8.502089 9.666264 2.552368 3.084582 0.000000 10.500322 8.452643 11.833076 12.524691 5.563406 6.677938 9.285603 11.570154 3.543139 2.181721 1.106338 3.973325 2.190040 4.150824 4.657292 3.479284 5.490181 5.083172 7.765013 8.989458 7.940475 10.143270 9.206936 10.227872 2.502417 2.506936 1.776748 0.000000 11.549640 9.373271 13.021971 13.743660 6.406917 7.604755 10.307659 12.765984 3.976566 3.488253 2.190613 3.346050 1.107973 4.615593 5.302251 2.155435 4.590722 5.591155 8.795970 10.063767 8.994629 11.282186 10.319724 11.384611 4.350409 3.802066 2.436005 2.615069 0.000000 10.479407 8.244867 12.717226 13.163270 5.850586 6.841417 9.294000 12.299649 3.667152 2.927035 2.190238 3.194604 1.111593 4.807359 4.608361 2.160839 4.519419 4.481509 8.133684 9.261808 8.589802 10.566441 9.961542 10.865497 3.890728 2.703833 3.084484 2.439296 1.767596 0.000000 9.452724 7.677894 9.361221 10.453452 3.828281 5.225303 8.171165 9.329708 2.191606 2.807189 2.905876 2.767822 3.639428 1.103282 3.508743 3.367673 3.583017 4.805217 5.990093 7.426358 5.668153 8.359169 6.827383 8.090277 2.981832 3.865043 2.248460 3.825705 4.054623 4.628529 0.000000 8.034927 6.446493 7.806855 8.841120 2.604557 3.909917 6.777331 7.730316 2.200855 2.784339 3.633537 3.504342 4.674552 1.103324 2.806402 4.438550 4.206199 4.281217 4.490326 5.921036 4.093895 6.782696 5.245888 6.488794 2.435150 3.710658 3.308172 4.363430 5.355652 5.438881 1.796391 0.000000 8.170545 6.542767 8.056259 9.066376 2.751750 4.047856 6.912234 7.967004 2.213183 3.531896 4.208782 2.809140 4.719929 1.102948 2.829665 3.950082 2.921642 4.240198 4.678656 6.096480 4.334927 6.983082 5.494781 6.718614 3.700562 4.368400 3.860498 5.194780 5.329044 5.574065 1.788718 1.776981 0.000000 10.469613 8.293495 12.360887 12.906804 5.666841 6.720753 9.264518 12.002989 3.538131 3.949959 3.520188 2.117079 2.235855 4.399693 4.516979 1.100316 2.684567 4.591301 7.948369 9.126467 8.297634 10.381223 9.640166 10.597147 5.016414 4.108947 3.829836 4.386233 2.481348 2.675570 4.206555 5.404560 4.669936 0.000000 8.571396 6.771287 9.450689 10.160077 3.774449 4.789563 7.366525 9.199088 2.892450 4.376828 4.839252 2.183074 4.589955 2.918924 3.338295 3.245164 1.106855 4.121547 5.652909 6.877467 5.711099 7.907715 6.898999 7.905193 5.033158 4.889169 4.739795 5.938921 5.134674 5.320177 3.270620 3.897170 2.299439 3.464689 0.000000 9.302362 7.315779 11.020472 11.518904 4.877408 5.764937 8.141318 10.650585 3.560463 4.734214 4.934060 2.176299 4.138860 4.159754 4.037281 2.622534 1.103643 4.241417 6.834700 7.938257 7.160741 9.102535 8.413725 9.300260 5.655070 4.971715 5.075741 5.977913 4.599145 4.649646 4.334812 5.205208 3.874360 2.321948 1.785152 0.000000 7.516913 5.554196 9.583791 9.895256 3.425417 4.093970 6.358136 9.096481 2.928079 4.278418 5.027571 2.191646 4.624987 3.702763 2.722392 3.256128 1.107536 2.862631 5.175841 6.201076 5.678263 7.401295 6.949166 7.711481 5.039711 4.382385 5.309389 6.037386 5.402212 5.011756 4.317289 4.535611 3.358356 3.460776 1.774029 1.785910 0.000000 7.080510 4.814121 10.203173 10.238332 3.390346 3.865644 5.937936 9.550487 2.676257 2.985575 3.982024 2.635579 3.748558 4.187140 2.168285 3.153783 3.214088 1.100534 5.238577 6.128035 6.094459 7.513294 7.464247 8.077681 3.768933 2.374398 4.780004 4.626958 4.811127 3.586615 4.823130 4.682327 4.547997 3.761878 4.103002 3.804428 2.818391 0.000000 5.530353 3.317079 9.005285 8.828677 2.833058 2.742953 4.414759 8.242755 3.425367 4.185462 5.430266 3.593703 5.362154 4.613668 2.185729 4.522514 3.523176 1.107854 4.022475 4.705429 5.084587 6.092084 6.368517 6.787375 4.699146 3.757915 6.060821 6.142399 6.405998 5.337339 5.504065 4.970478 4.638846 5.040586 4.170732 4.237555 2.648103 1.782888 0.000000 5.685974 3.461439 9.154622 8.991109 2.898420 2.873724 4.572447 8.399304 3.325010 3.405595 4.772393 3.982192 5.029989 4.614158 2.185298 4.694678 4.533907 1.108263 4.167831 4.865545 5.214944 6.253792 6.508164 6.942057 3.700991 2.713995 5.548951 5.218730 6.137288 4.853416 5.456163 4.705092 5.012276 5.455144 5.181421 5.327225 3.966508 1.789337 1.781205 0.000000 3.769301 1.771213 7.047430 6.761897 2.166888 1.039669 2.515780 6.209740 4.134007 4.805119 6.304922 4.962236 6.727836 4.837765 2.602687 6.085759 4.969953 2.461402 2.048268 2.597627 3.353477 4.003110 4.510115 4.756744 4.815279 4.555850 6.785026 6.912538 7.795090 6.826464 5.906840 4.722101 4.820104 6.809392 5.218397 5.909774 4.181620 3.551620 2.215622 2.355153 0.000000 5.804540 4.944751 4.842690 5.788285 2.414561 2.644723 4.700988 4.670508 4.335352 5.240689 6.493473 5.500911 7.355789 3.710343 3.684220 6.770436 5.495314 4.900213 2.163822 3.442903 1.091254 3.931652 2.171169 3.436553 4.828301 5.745748 6.372122 7.192677 8.186008 7.944407 4.667444 3.118576 3.385906 7.603596 5.021575 6.567265 5.253689 5.801482 5.050383 5.156730 3.673329 0.000000 2.377379 3.952757 3.985712 2.450693 5.862345 4.635118 2.639379 2.701588 8.302113 9.012001 10.523514 9.288260 11.206409 8.344610 6.947206 10.549768 9.018890 7.167938 3.478311 2.175115 3.933633 1.092912 3.456149 2.173269 8.643894 8.964055 10.764564 11.069661 12.225532 11.425947 9.418550 7.846247 8.037564 11.272708 8.851938 9.966465 8.232345 8.258760 6.765422 6.929634 4.709575 5.024551 0.000000 6.075184 6.161488 2.425673 3.980619 4.852873 4.611086 5.379405 2.696650 6.862840 7.696988 8.924223 7.998446 9.861556 6.101004 6.162556 9.280378 7.844483 7.238083 3.462700 3.920466 2.172016 3.437877 1.093055 2.175083 7.151309 8.186212 8.718730 9.553839 10.658849 10.462106 6.939283 5.414111 5.676342 10.083108 7.245267 8.869522 7.538737 8.215199 7.231822 7.362970 5.483651 2.532970 4.340365 0.000000 C16H20N4O4 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 0 312.1955999999998 AuxInfo=1/0/N:17,18,14,13,11,16,23,21,10,22,12,15,24,19,20,9,5,6,8,7,3,4,1,2/E:(21,22)(23,24)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,21.1,22.1,23.1,24.1/rA:44O1O1O1O1N2NNNCCCC3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s10;s9;s11;s9;s5s9;s12s13;s12;s15;s6;s7s19;s19;s20;s21;s8s22s23;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s17;s17;s18;s18;s18;s6;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4983912 0.0963487 0.0862979 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= 17020 NPrTT= 87300 LenC2= 13817 LenP2D= 43151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.25D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 264 264 264 264 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1139.27513367329 -1139.44350020523 -0.168366531944 -1133.93920431550 5.504295889732 -1139.58858286449 -5.649378548993 -1139.86021786331 -0.271634998817 -1139.39758008003 0.462637783279 -1139.90015321778 -0.502573137751 -1139.80518372959 0.094969488192 -1139.97465096353 -0.169467233941 -1139.97650962409 -0.001858660554 -1139.97702829923 -0.000518675144 -1139.97714057778 -0.000112278546 -1139.97723287498 -0.000092297206 -1139.97724966015 -0.000016785169 -1139.97726073994 -0.000011079783 -1139.97726501186 -0.000004271926 -1139.97716930903 0.000095702831 -1139.97716950001 -0.000000190983 -1139.97716753180 0.000001968217 -1139.97716973385 -0.000002202055 -1139.97717000312 -0.000000269267 -1139.97717000705 -0.000000003938 -1139.97717000782 -0.000000000760 -1139.97717000791 -0.000000000093 -1139.97717000796 -0.000000000056 -1139.97717000800 -0.000000000036 -1139.97717001 26 1.134709918731e+03 -6.675262123388e+03 2.392348693397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944415. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.71D+03 2.37D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.32D+03 9.49D+00. 132 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 3.07D+00 1.70D-01. 132 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 2.66D-03 4.22D-03. 87 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 5.65D-07 5.68D-05. 19 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 5.83D-11 1.14D-06. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.03D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 636 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 437.361 -20.386 237.146 7.763 -1.940 134.191 888.515 -34.622 587.477 16.095 -14.554 212.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4881.800S Sun Jan 7 03:53:21 2018 -18.81381 -18.81284 -18.79949 -18.79919 -14.22488 -14.21151 -14.08876 -14.05735 -10.00996 -9.99853 -9.98466 -9.97503 -9.96009 -9.95502 -9.94501 -9.94239 -9.92418 -9.92174 -9.91210 -9.91026 -9.90820 -9.90750 -9.90120 -9.89417 -1.11948 -1.10832 -0.97190 -0.95960 -0.95297 -0.85567 -0.81884 -0.78312 -0.77063 -0.73710 -0.71331 -0.70531 -0.68857 -0.67302 -0.64769 -0.63730 -0.61391 -0.60730 -0.57352 -0.56139 -0.54557 -0.53925 -0.51950 -0.49836 -0.48288 -0.48108 -0.47558 -0.46907 -0.46211 -0.45485 -0.44671 -0.43919 -0.43058 -0.42743 -0.42457 -0.41885 -0.40655 -0.40235 -0.39829 -0.39403 -0.37835 -0.37397 -0.36620 -0.36043 -0.35635 -0.35236 -0.34613 -0.33589 -0.32764 -0.32681 -0.30168 -0.29603 -0.28826 -0.28298 -0.28231 -0.27898 -0.27518 -0.26611 -0.26258 -0.25711 -0.24477 -0.23837 -0.22203 -0.21652 -0.15175 -0.13758 -0.07712 -0.06025 -0.03581 -0.02598 0.03217 0.04487 0.05921 0.06599 0.07301 0.07423 0.08536 0.08900 0.09859 0.10142 0.10918 0.11146 0.11671 0.11794 0.12243 0.12572 0.12823 0.13483 0.13758 0.13941 0.14469 0.14696 0.15069 0.15538 0.15944 0.16368 0.16965 0.17321 0.18126 0.18963 0.19136 0.19568 0.19880 0.20307 0.20922 0.21521 0.22252 0.22903 0.23498 0.23803 0.23946 0.25586 0.26064 0.26258 0.27298 0.27712 0.28018 0.29579 0.29665 0.30092 0.30584 0.30753 0.31346 0.31600 0.33010 0.33796 0.33936 0.34457 0.35141 0.35465 0.36038 0.36668 0.36812 0.37064 0.37197 0.37578 0.38447 0.39233 0.40458 0.41113 0.41726 0.42352 0.42961 0.43953 0.44725 0.45364 0.46160 0.46548 0.47470 0.48697 0.49341 0.49860 0.50735 0.51161 0.51789 0.52758 0.53403 0.54389 0.55133 0.55900 0.57927 0.58185 0.59396 0.59632 0.60156 0.60345 0.62264 0.62642 0.63550 0.65479 0.66002 0.66941 0.67195 0.67622 0.68338 0.69721 0.72362 0.72753 0.74088 0.78788 0.78975 0.80102 0.81474 0.82689 0.84971 0.87130 0.88990 0.89784 0.90525 0.91904 0.93959 0.94658 0.95063 0.96693 0.97151 0.98892 1.01190 1.01295 1.03544 1.03721 1.06147 1.07219 1.07862 1.08733 1.10067 1.10556 1.10716 1.11259 1.12888 1.13799 1.16649 1.17837 1.19179 1.21138 1.23140 1.24527 1.26914 1.28306 1.29945 1.33690 1.35393 1.37855 1.38718 1.39375 1.43544 1.43907 1.50875 1.52570 1.56588 1.60990 1.74156 1.77565 22.21371 22.38971 22.52227 22.52587 22.54652 22.56468 22.59409 22.61448 22.61692 22.62944 22.64920 22.66423 22.67267 22.71167 22.73229 22.73989 31.32523 31.35379 31.47989 31.53397 41.44654 41.44978 41.54099 41.56638 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 O O O O N N 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 -0.188927 -0.271836 -0.212889 -0.207383 0.009180 -0.438366 0.023315 0.015572 0.153282 -0.457672 -0.446141 0.391452 -0.432916 -0.759024 0.066881 -0.385958 -0.839710 -0.820619 0.297323 0.255535 -0.291809 -0.498726 -0.367979 0.446236 0.220996 0.219474 0.214963 0.215996 0.218615 0.213169 0.223051 0.228427 0.220442 0.212918 0.231488 0.230951 0.231081 0.273392 0.246718 0.253517 0.379646 0.298767 0.335427 0.292139 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 O N N N N C C C C C C C C C C C C C C C C -0.188927 -0.271836 -0.212889 -0.207383 0.009180 -0.058720 0.023315 0.015572 0.153282 -0.017201 -0.015182 0.391452 -0.001132 -0.087103 0.066881 -0.173040 -0.146191 -0.046993 0.297323 0.255535 0.006959 -0.163299 -0.075840 0.446236 0.00000 -3.87050699e+00 -2.94824478e-01 -5.75521423e-02 4.37360890e+02 -2.03855902e+01 2.37146273e+02 7.76301180e+00 -1.94017875e+00 1.34191442e+02 -7.8656 -4.9311 -1.7636 -0.0006 -0.0006 -0.0004 18.0827 28.0872 39.2928 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9124 27.9430 39.2793 54.0633 64.9795 74.0223 77.6145 135.7202 141.3787 156.3517 161.4641 168.8460 174.1572 187.0587 199.2937 208.5396 238.6718 260.4284 270.7428 289.5926 302.0042 311.0740 346.5997 358.3843 369.1662 394.2404 414.0079 428.0658 432.6329 455.8555 466.3651 506.2740 515.7724 543.4287 567.7677 591.3981 610.5651 628.8460 634.8199 652.2847 664.0859 702.5133 706.0019 725.7334 753.2997 801.0509 810.2675 819.1222 838.9481 858.2144 863.1251 867.0765 879.1224 890.1692 936.9098 963.6135 971.9088 974.4787 998.3024 1011.2643 1020.3607 1036.8310 1043.3220 1050.5679 1057.6988 1098.6258 1099.9348 1103.0015 1113.0617 1131.3969 1136.1407 1162.6196 1168.0223 1174.9642 1211.3826 1231.6529 1234.6049 1248.9953 1269.2429 1301.9657 1318.2098 1333.0158 1338.6381 1340.4316 1350.0400 1359.2638 1381.4522 1386.0230 1388.1362 1400.0193 1447.1551 1453.7458 1456.3657 1459.1385 1461.2749 1465.1089 1470.9640 1474.1644 1477.6933 1482.1346 1488.1152 1517.7408 1562.9927 1582.6289 1623.4047 1678.3537 2949.4575 2967.6663 2968.6773 2979.0846 2991.6610 2997.8294 3010.6111 3038.4606 3039.6412 3041.4892 3053.8992 3078.7260 3090.7520 3095.9928 3098.4068 3105.9667 3180.1624 3189.2673 3201.2047 3240.9794 4.2343 4.7497 5.0849 8.3561 7.6520 3.2375 10.1740 5.0317 4.4844 1.8965 3.3311 4.8219 2.3445 1.4664 1.8891 1.2235 2.4707 2.5044 2.5076 2.0408 5.6346 8.3369 3.0822 3.5651 4.3177 5.5521 5.0491 3.7590 3.2787 4.8230 3.8891 8.1590 3.5697 3.8808 3.1996 3.1814 4.9078 3.0494 4.6840 7.9120 6.8843 4.4331 7.7838 4.9563 12.7724 2.0617 1.3972 1.1817 3.3488 2.5077 1.4178 1.8005 1.7876 6.5895 2.2069 1.4054 1.6475 2.0309 2.0741 1.3140 1.5773 2.2226 1.8248 1.6738 2.0397 2.4184 2.1952 2.0130 2.2041 1.9074 1.3504 3.8800 5.4416 1.6753 4.5347 1.9414 1.7554 2.7831 1.5116 2.1465 1.6360 1.3555 2.5958 1.9529 1.5050 6.7339 1.8024 1.6069 1.4635 1.2181 3.8454 1.3039 1.1109 1.0811 1.0596 1.0686 1.1047 1.0838 1.3798 1.0741 1.5247 3.1751 7.9027 4.9127 7.3178 6.9876 1.0655 1.0375 1.0394 1.0601 1.0643 1.0369 1.0889 1.0977 1.0979 1.0972 1.1034 1.0984 1.0903 1.0993 1.1001 1.0966 1.0895 1.0919 1.0961 1.0786 0.0008 0.0022 0.0046 0.0144 0.0190 0.0105 0.0361 0.0546 0.0528 0.0273 0.0512 0.0810 0.0419 0.0302 0.0442 0.0314 0.0829 0.1001 0.1083 0.1008 0.3028 0.4753 0.2182 0.2698 0.3467 0.5084 0.5099 0.4058 0.3616 0.5905 0.4984 1.2321 0.5595 0.6752 0.6077 0.6556 1.0780 0.7105 1.1122 1.9834 1.7888 1.2891 2.2859 1.5380 4.2703 0.7795 0.5405 0.4672 1.3887 1.0882 0.6223 0.7975 0.8140 3.0764 1.1414 0.7689 0.9169 1.1363 1.2179 0.7917 0.9675 1.4077 1.1703 1.0884 1.3444 1.7198 1.5648 1.4429 1.6089 1.4385 1.0270 3.0900 4.3740 1.3627 3.9207 1.7352 1.5764 2.5580 1.4348 2.1438 1.6749 1.4191 2.7406 2.0673 1.6161 7.3303 2.0267 1.8187 1.6615 1.4067 4.7448 1.6236 1.3882 1.3562 1.3331 1.3515 1.4083 1.3877 1.7752 1.3902 1.9894 4.3092 11.3747 7.2499 11.3627 11.5970 5.4613 5.3835 5.3969 5.5435 5.6125 5.4903 5.8149 5.9708 5.9769 5.9801 6.0630 6.1340 6.1366 6.2080 6.2223 6.2329 6.4919 6.5437 6.6179 6.6752 0.0441 1.2770 0.3228 0.0267 0.7309 0.1342 0.5605 4.1223 1.2017 1.6159 3.7564 0.2478 0.3768 2.8381 3.4626 2.7909 2.1121 0.2801 1.3769 1.1108 0.3648 0.4362 0.5185 0.5553 2.4471 0.3239 5.6543 9.3593 0.8239 1.7017 0.6044 6.6792 12.1004 4.2214 0.9375 5.2638 1.0951 3.2685 14.2864 15.2664 12.5474 0.0498 7.7019 1.8270 10.7896 8.2505 7.9153 86.2472 5.1919 2.1916 19.5289 7.6105 4.3162 5.9563 11.6978 24.0036 4.4176 15.7459 17.6898 0.0016 2.4220 36.1843 10.5553 21.5382 29.0177 37.4894 25.8982 9.9393 9.9082 23.6680 43.6471 107.7215 267.4816 30.0848 456.7856 160.9539 4.7906 14.4931 3.4534 96.8669 3.0863 28.5842 145.6939 75.4299 1.2757 82.4436 21.0236 2.7268 67.1086 19.3693 2.8161 20.1114 2.5388 5.2069 15.1354 22.1004 15.5793 10.3198 11.9377 23.8268 81.5477 89.9500 26.1399 166.5841 465.5686 0.5295 46.3904 30.7509 7.6733 23.9805 19.1741 15.1491 58.0397 26.3483 37.8144 1.9625 52.5686 24.4092 48.4181 28.5016 37.9440 12.5784 3.4283 20.5106 0.0029 65.0468 8 8 8 8 7 7 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 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.01 0.13 0.00 0.01 0.13 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.10 -0.01 0.01 -0.06 -0.10 0.10 -0.01 -0.10 0.10 0.04 0.07 -0.07 0.03 -0.04 0.03 0.16 0.00 -0.01 -0.19 0.00 0.00 -0.07 0.05 -0.06 0.13 0.16 -0.15 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.04 -0.14 0.16 -0.09 -0.12 0.12 0.07 -0.08 0.09 -0.03 -0.17 0.18 0.08 -0.03 0.01 0.19 -0.08 0.05 0.24 0.00 0.00 -0.19 -0.04 0.05 -0.25 0.06 -0.07 -0.23 0.10 -0.11 0.19 0.20 -0.16 -0.10 0.20 -0.21 0.07 0.15 -0.14 0.00 0.00 0.00 0.06 0.05 -0.02 -0.02 -0.06 0.03 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.04 0.01 0.01 0.24 0.01 0.01 0.04 -0.01 -0.01 -0.07 -0.01 -0.01 0.10 0.00 0.01 -0.08 0.00 0.01 -0.10 0.01 0.01 0.11 -0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.06 -0.10 0.00 -0.07 -0.12 0.10 0.05 0.06 0.00 -0.03 -0.06 0.09 0.02 0.01 0.06 0.00 0.00 -0.12 0.03 0.04 0.05 0.11 0.16 -0.03 -0.01 0.00 -0.21 0.00 0.00 -0.07 0.00 0.00 0.02 -0.01 0.00 -0.12 0.00 0.00 0.05 -0.01 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