Gaussian 09 GINC-KIMIK2071 CBGUSER 000271840 EM64L-G09RevD.01 15-Mar-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 384.21519999999975 0 1 AuxInfo=1/0/N:19,14,22,23,20,21,27,28,24,25,16,18,17,29,26,13,15,12,9,8,11,10,3,1,2,6,7,4,5/E:(3,4)(5,6)(7,8)(9,10)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:43O1O1O1O1O1O1O1NNNNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s6s7;s8;s1s9s12;s12;s2s8s9;s3s12;s8;s9;s16;s17;s17;s18;s18;s20;s21;s10s24s25;s22;s23;s11s27s28;s14;s14;s14;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3257.inp" -scrdir="/scratch/" chk=000271840.chk nprocshared=4 mem=3GB #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 000271840 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 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 7 8 8 8 9 9 9 10 11 12 12 12 14 14 14 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 28 13 15 16 10 10 11 11 12 15 17 13 15 18 26 29 13 14 16 30 31 32 19 20 21 22 23 33 34 35 24 36 25 37 27 38 28 39 26 40 26 41 29 42 29 43 1.2008 1.2026 1.2005 1.22 1.2212 1.2201 1.2198 1.4972 1.4265 1.4319 1.4304 1.4579 1.4432 1.4724 1.4765 1.557 1.5217 1.5719 1.101 1.102 1.1015 1.4885 1.412 1.4129 1.4093 1.4083 1.1043 1.1052 1.1004 1.3896 1.0971 1.3902 1.0903 1.3916 1.0954 1.3916 1.0968 1.4057 1.0979 1.4045 1.0972 1.4043 1.0975 1.4044 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 13 13 15 4 4 5 6 6 7 8 8 8 13 13 14 1 1 9 12 12 12 30 30 31 2 2 8 3 3 12 8 8 20 9 9 22 16 16 16 33 33 34 17 17 24 17 17 25 18 18 27 18 18 28 20 20 26 21 21 26 10 10 24 22 22 29 23 23 29 11 11 27 8 8 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119.6361 120.5429 119.6692 120.6097 119.721 119.669 120.5914 119.7395 119.5506 119.5949 120.8545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 17 17 17 12 12 17 17 12 12 15 15 15 15 18 18 13 13 18 18 13 13 15 15 4 4 5 5 6 6 7 7 8 8 14 14 16 16 8 8 8 13 13 13 16 16 16 8 8 13 13 14 14 3 3 3 12 12 12 8 8 21 21 8 8 20 20 9 9 23 23 9 9 22 22 17 17 36 36 17 17 37 37 18 18 38 38 18 18 39 39 20 20 40 40 21 21 41 41 22 22 42 42 23 23 43 43 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 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 25 25 25 25 27 27 27 27 28 28 28 28 12 12 12 12 12 12 15 15 15 15 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 26 26 26 26 29 29 29 29 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 13 14 16 13 14 16 2 9 2 9 20 21 20 21 1 12 1 12 2 8 2 8 22 23 22 23 24 25 24 25 27 28 27 28 1 9 1 9 1 9 30 31 32 30 31 32 30 31 32 3 19 3 19 3 19 33 34 35 33 34 35 24 36 24 36 25 37 25 37 27 38 27 38 28 39 28 39 26 40 26 40 26 41 26 41 29 42 29 42 29 43 29 43 10 25 10 25 10 24 10 24 11 28 11 28 11 27 11 27 -0.0904 -116.8707 115.988 -174.7394 68.4803 -58.661 179.3256 0.6696 -6.0402 175.3038 168.1067 -12.9735 -5.8605 173.0593 -179.0744 0.9797 0.9816 -178.9642 -179.736 -1.0418 0.209 178.9032 -17.5764 162.1391 162.4863 -17.7981 -0.2262 179.5704 179.5958 -0.6076 -0.289 179.7069 179.6439 -0.3602 179.5202 -0.5341 -61.1006 118.8451 60.9754 -119.0789 163.4495 -75.6851 43.6296 49.8895 170.7548 -69.9304 -69.6936 51.1718 170.4865 -2.636 178.2865 110.3977 -68.6798 -129.8049 51.1176 -15.412 -135.6584 103.3586 163.6185 43.3722 -77.6109 178.9549 -1.368 0.0329 179.71 -179.0865 1.396 -0.1653 -179.6828 179.6637 0.1304 -0.0503 -179.5836 -179.7933 0.8901 -0.0816 -179.3981 -0.1305 179.7752 -179.8156 0.0901 0.3934 -179.6666 179.9231 -0.1369 0.0676 -179.9961 179.6101 -0.4536 0.1936 -179.8884 179.5244 -0.5576 -179.8434 0.3619 0.25 -179.5447 179.7105 -0.4944 -0.2302 179.5648 -179.9583 0.0459 0.1049 -179.8909 179.8261 -0.1781 -0.0926 179.9032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 258 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 43 43 43 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= 20503 NPrTT= 107604 LenC2= 15986 LenP2D= 49702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.08D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00357 0.00479 0.00594 0.00680 0.00732 0.00752 0.01081 0.01108 0.01170 0.01290 0.01627 0.01640 0.01719 0.01829 0.01954 0.02001 0.02020 0.02047 0.02053 0.02059 0.02086 0.02102 0.02104 0.02106 0.02129 0.02135 0.02141 0.02143 0.02635 0.03505 0.03668 0.05174 0.05517 0.05907 0.06474 0.07086 0.07493 0.09227 0.09618 0.09964 0.13915 0.15468 0.15631 0.15819 0.15970 0.15996 0.16000 0.16001 0.16004 0.16006 0.16031 0.16042 0.16062 0.16073 0.16590 0.18806 0.21828 0.21994 0.22007 0.22935 0.23095 0.23959 0.24042 0.24461 0.24959 0.24997 0.25000 0.25000 0.25003 0.25016 0.25038 0.25074 0.25247 0.25639 0.26116 0.26603 0.27272 0.29135 0.32182 0.33023 0.33167 0.33278 0.33518 0.33561 0.33588 0.33627 0.33757 0.33847 0.33922 0.33941 0.33957 0.33986 0.34177 0.34200 0.34969 0.35164 0.35318 0.37571 0.39408 0.39713 0.40342 0.40655 0.40887 0.41453 0.42873 0.44111 0.44340 0.44465 0.45304 0.45785 0.46045 0.47183 0.47297 0.49122 0.65341 0.74324 0.94971 0.95356 0.95435 1.01459 1.04124 1.04785 RFO step: Lambda=-2.50652052D-07. 1 2 3 0.00127927 0.00000167 0.00000000 0.00000114 0.00000006 0.00000006 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.36779 2.36099 2.36501 2.44140 2.44339 2.43975 2.43948 2.80390 2.65618 2.69871 2.65310 2.74257 2.71762 2.79301 2.80450 2.93202 2.92278 3.00094 2.08194 2.08049 2.08510 2.85837 2.69373 2.69069 2.68267 2.68190 2.07933 2.09081 2.09019 2.65342 2.05912 2.65052 2.06166 2.65529 2.06196 2.65700 2.06088 2.66574 2.06543 2.66540 2.06521 2.66623 2.06493 2.66557 2.06498 1.95095 2.15922 2.17164 1.94070 2.18142 2.16094 2.16551 2.05936 2.05831 2.16808 2.05752 2.05759 1.79053 1.99311 1.94205 1.89537 1.81686 2.00339 2.23323 2.17884 1.87111 1.90639 1.96424 1.91409 1.90482 1.88589 1.88677 2.24289 2.17351 1.86672 2.08514 2.16091 2.03532 2.11263 2.09443 2.07596 2.07882 2.10204 2.10229 1.91128 1.91967 1.93850 1.92225 1.90654 1.86520 2.09983 2.09368 2.08949 2.10924 2.11358 2.05982 2.09248 2.10037 2.09029 2.08941 2.10084 2.09277 2.08723 2.11124 2.08471 2.07982 2.11838 2.08492 2.08688 2.08211 2.11419 2.07675 2.11908 2.08734 2.07938 2.11719 2.08661 2.07849 2.07866 2.12604 -0.08699 -2.13419 1.84649 3.10893 1.06172 -1.24078 -3.09867 0.05428 -0.01186 3.14109 -2.89835 0.22333 0.30441 -2.85710 3.08043 -0.06126 -0.04453 3.09697 -3.12377 0.00704 0.00142 3.13223 -0.56106 2.57098 2.59920 -0.55195 -0.01059 3.12573 3.12878 -0.01809 0.00965 -3.13095 -3.13209 0.01048 -3.05418 0.08750 -0.93858 2.20310 1.20333 -1.93817 2.87933 -1.28537 0.81559 0.89339 3.01188 -1.17035 -1.13128 0.98720 3.08816 -0.27806 2.92588 1.63853 -1.44071 -2.57532 0.62862 -0.06874 -2.18348 2.03846 3.00751 0.89277 -1.16847 3.11237 -0.05030 -0.00951 3.11100 -3.10924 0.06860 0.01286 -3.09249 3.13174 -0.00032 -0.00029 -3.13235 -3.13720 0.02365 -0.00530 -3.12763 -0.00260 -3.14152 -3.12316 0.02111 -0.00394 -3.13360 3.10250 -0.02716 0.00372 3.13967 3.13585 -0.01139 0.00728 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0.00057 0.00030 0.00010 0.00003 0.00014 -0.00120 0.00068 -0.00066 0.00019 -0.00034 -0.00041 -0.00095 -0.00101 -0.00058 -0.00063 -0.00020 -0.00017 0.00110 -0.00054 0.00073 0.00071 0.00108 0.00114 0.00150 0.00008 0.00015 -0.00012 -0.00005 0.00008 0.00001 -0.00007 -0.00014 0.00028 -0.00014 0.00031 -0.00010 0.00043 0.00001 -0.00023 -0.00024 -0.00028 -0.00031 -0.00032 -0.00036 -0.00025 -0.00026 -0.00030 -0.00356 -0.00246 -0.00371 -0.00261 -0.00355 -0.00245 0.00267 0.00292 0.00319 0.00152 0.00177 0.00203 -0.00040 -0.00045 0.00014 0.00009 0.00033 0.00022 -0.00020 -0.00030 0.00025 0.00026 -0.00011 -0.00010 -0.00023 -0.00015 0.00014 0.00022 -0.00001 0.00001 0.00004 0.00006 0.00012 0.00008 0.00023 0.00019 0.00002 -0.00003 0.00001 -0.00004 -0.00007 -0.00003 -0.00015 -0.00011 0.00000 -0.00007 -0.00002 -0.00009 -0.00006 0.00001 -0.00002 0.00005 -0.00002 0.00005 0.00002 0.00009 0.00005 -0.00002 0.00001 -0.00006 2.36781 2.36096 2.36502 2.44139 2.44338 2.43975 2.43948 2.80378 2.65610 2.69858 2.65318 2.74266 2.71764 2.79297 2.80437 2.93207 2.92271 3.00091 2.08195 2.08049 2.08509 2.85829 2.69369 2.69068 2.68276 2.68193 2.07933 2.09089 2.09013 2.65341 2.05913 2.65050 2.06170 2.65527 2.06191 2.65697 2.06087 2.66575 2.06543 2.66542 2.06522 2.66623 2.06494 2.66557 2.06499 1.95106 2.15911 2.17166 1.94061 2.18161 2.16084 2.16554 2.05933 2.05831 2.16809 2.05752 2.05758 1.79051 1.99307 1.94198 1.89556 1.81666 2.00351 2.23335 2.17869 1.87114 1.90629 1.96427 1.91395 1.90485 1.88604 1.88680 2.24280 2.17360 1.86674 2.08513 2.16100 2.03516 2.11259 2.09440 2.07602 2.07899 2.10197 2.10219 1.91136 1.91934 1.93876 1.92217 1.90678 1.86503 2.09980 2.09367 2.08953 2.10919 2.11365 2.05980 2.09251 2.10045 2.09018 2.08944 2.10084 2.09274 2.08724 2.11123 2.08471 2.07984 2.11837 2.08491 2.08688 2.08212 2.11417 2.07682 2.11902 2.08734 2.07946 2.11712 2.08659 2.07855 2.07870 2.12593 -0.08615 -2.13355 1.84706 3.10923 1.06183 -1.24075 -3.09852 0.05308 -0.01118 3.14042 -2.89815 0.22299 0.30400 -2.85804 3.07942 -0.06183 -0.04516 3.09677 -3.12394 0.00814 0.00088 3.13296 -0.56034 2.57205 2.60034 -0.55045 -0.01052 3.12587 3.12866 -0.01813 0.00973 -3.13094 -3.13217 0.01034 -3.05390 0.08736 -0.93826 2.20300 1.20376 -1.93816 2.87910 -1.28561 0.81531 0.89308 3.01156 -1.17071 -1.13153 0.98694 3.08786 -0.28162 2.92342 1.63482 -1.44332 -2.57887 0.62617 -0.06607 -2.18056 2.04165 3.00903 0.89454 -1.16643 3.11198 -0.05075 -0.00938 3.11108 -3.10891 0.06882 0.01266 -3.09280 3.13199 -0.00006 -0.00040 -3.13245 -3.13743 0.02350 -0.00516 -3.12741 -0.00261 -3.14151 -3.12312 0.02117 -0.00382 -3.13351 3.10273 -0.02696 0.00374 3.13965 3.13585 -0.01143 0.00720 -3.13925 3.12955 -0.01691 -3.13512 0.01178 0.00382 -3.13247 3.13833 -0.00855 -0.01493 3.12137 3.14091 -0.00163 0.00490 -3.13764 3.13676 -0.00389 -0.00006 -3.14071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000025 0.008861 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.318997e-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 6 7 8 8 8 9 9 9 10 11 12 12 12 14 14 14 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 28 13 15 16 10 10 11 11 12 15 17 13 15 18 26 29 13 14 16 30 31 32 19 20 21 22 23 33 34 35 24 36 25 37 27 38 28 39 26 40 26 41 29 42 29 43 1.253 1.2494 1.2515 1.2919 1.293 1.2911 1.2909 1.4838 1.4056 1.4281 1.404 1.4513 1.4381 1.478 1.4841 1.5516 1.5467 1.588 1.1017 1.1009 1.1034 1.5126 1.4255 1.4239 1.4196 1.4192 1.1003 1.1064 1.1061 1.4041 1.0896 1.4026 1.091 1.4051 1.0911 1.406 1.0906 1.4106 1.093 1.4105 1.0929 1.4109 1.0927 1.4106 1.0927 -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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 12 12 15 13 13 15 4 4 5 6 6 7 8 8 8 13 13 14 1 1 9 12 12 12 30 30 31 2 2 8 3 3 12 8 8 20 9 9 22 16 16 16 33 33 34 17 17 24 17 17 25 18 18 27 18 18 28 20 20 26 21 21 26 10 10 24 22 22 29 23 23 29 11 11 27 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 17 17 15 18 18 5 26 26 7 29 29 13 14 16 14 16 16 9 12 12 30 31 32 31 32 32 8 9 9 12 19 19 20 21 21 22 23 23 33 34 35 34 35 35 24 36 36 25 37 37 27 38 38 28 39 39 26 40 40 26 41 41 24 25 25 29 42 42 29 43 43 27 28 28 111.781 123.714 124.4258 111.194 124.9859 123.8128 124.0748 117.9926 117.9324 124.2218 117.887 117.8913 102.59 114.1967 111.271 108.5964 104.0983 114.786 127.9549 124.8383 107.2068 109.2283 112.5425 109.6694 109.1381 108.0533 108.1041 128.5083 124.5331 106.9553 119.4699 123.8107 116.615 121.0448 120.002 118.9436 119.1075 120.4381 120.4521 109.5081 109.9888 111.0679 110.1369 109.2369 106.8683 120.3116 119.9588 119.7187 120.8504 121.0995 118.0188 119.8905 120.3425 119.7648 119.7145 120.3694 119.9069 119.5895 120.9654 119.4449 119.1649 121.3743 119.4573 119.5692 119.2961 121.134 118.9888 121.4144 119.596 119.1395 121.3058 119.5541 119.0885 119.0982 121.8132 -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 = -0.0001|-DE/DX = -0.0001|-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|-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 15 15 15 17 17 17 12 12 17 17 12 12 15 15 15 15 18 18 13 13 18 18 13 13 15 15 4 4 5 5 6 6 7 7 8 8 14 14 16 16 8 8 8 13 13 13 16 16 16 8 8 13 13 14 14 3 3 3 12 12 12 8 8 21 21 8 8 20 20 9 9 23 23 9 9 22 22 17 17 36 36 17 17 37 37 18 18 38 38 18 18 39 39 20 20 40 40 21 21 41 41 22 22 42 42 23 23 43 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 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 25 25 25 25 27 27 27 27 28 28 28 12 12 12 12 12 12 15 15 15 15 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 26 26 26 26 29 29 29 29 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 13 14 16 13 14 16 2 9 2 9 20 21 20 21 1 12 1 12 2 8 2 8 22 23 22 23 24 25 24 25 27 28 27 28 1 9 1 9 1 9 30 31 32 30 31 32 30 31 32 3 19 3 19 3 19 33 34 35 33 34 35 24 36 24 36 25 37 25 37 27 38 27 38 28 39 28 39 26 40 26 40 26 41 26 41 29 42 29 42 29 43 29 43 10 25 10 25 10 24 10 24 11 28 11 28 11 27 11 -4.984 -122.2801 105.796 178.1284 60.8323 -71.0915 -177.5407 3.1098 -0.6794 179.971 -166.0629 12.7961 17.4414 -163.6995 176.4955 -3.5099 -2.5514 177.4432 -178.9789 0.4032 0.0812 179.4634 -32.1461 147.3061 148.9235 -31.6244 -0.607 179.0909 179.2658 -1.0362 0.5532 -179.3904 -179.4557 0.6007 -174.9916 5.0136 -53.7766 126.2286 68.9457 -111.0492 164.9735 -73.6462 46.7297 51.1874 172.5678 -67.0564 -64.8178 56.5625 176.9384 -15.9318 167.6409 93.8809 -82.5465 -147.5551 36.0175 -3.9387 -125.1042 116.7954 172.3176 51.1521 -66.9483 178.3259 -2.8822 -0.545 178.2469 -178.1463 3.9303 0.7367 -177.1867 179.4356 -0.0186 -0.0165 -179.4706 -179.7482 1.3551 -0.3035 -179.2002 -0.1492 -179.9958 -178.944 1.2094 -0.2259 -179.5418 177.76 -1.556 0.2134 179.8899 179.6707 -0.6527 0.4169 -179.8641 179.3187 -0.9622 -179.6291 0.6786 0.2198 -179.4724 179.8164 -0.4906 -0.8544 178.8387 179.9619 -0.0961 0.2793 -179.7787 179.7203 -0.2217 -0.0037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.21519999999975 AuxInfo=1/0/N:19,14,22,23,20,21,27,28,24,25,16,18,17,29,26,13,15,12,9,8,11,10,3,1,2,6,7,4,5/E:(3,4)(5,6)(7,8)(9,10)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:43O1O1O1O1O1O1O1NNNNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s6s7;s8;s1s9s12;s12;s2s8s9;s3s12;s8;s9;s16;s17;s17;s18;s18;s20;s21;s10s24s25;s22;s23;s11s27s28;s14;s14;s14;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.644712 0.000000 4.047036 4.591752 0.000000 9.863227 6.813332 6.933047 0.000000 9.577390 7.501660 6.515519 2.163648 0.000000 6.823548 7.463004 9.789166 14.252478 14.834216 0.000000 7.493467 6.792523 10.032268 13.454997 14.291005 2.163865 0.000000 3.565186 2.360541 2.756620 6.358304 6.354103 8.646523 8.456919 0.000000 2.350535 2.366134 3.989943 8.465215 8.652732 6.356598 6.360906 2.320871 0.000000 9.101605 6.551873 6.128603 1.219993 1.221174 13.962328 13.319513 5.698258 7.927893 0.000000 6.554527 6.523247 9.303168 13.302314 13.982163 1.220124 1.219820 7.922335 5.702339 13.068594 0.000000 2.469203 3.582175 2.412624 7.472438 7.109241 8.577182 8.744697 1.497231 2.402651 6.656466 8.031959 0.000000 1.200751 3.533708 3.381333 8.734248 8.568919 7.090481 7.427455 2.395183 1.430394 8.020857 6.624707 1.557039 0.000000 3.045221 4.571565 3.537596 7.786247 7.130043 9.362092 9.540956 2.507232 3.450701 6.855611 8.837483 1.521708 2.499938 0.000000 3.540498 1.202641 3.704037 7.070020 7.415393 7.431860 7.093250 1.426546 1.457941 6.606482 6.628216 2.415715 2.382813 3.488797 0.000000 3.066756 4.598988 1.200454 7.602954 7.062397 9.323828 9.682188 2.540490 3.488471 6.728437 8.889818 1.571877 2.534733 2.568572 3.514738 0.000000 4.920092 2.977184 2.988163 4.953313 4.949376 9.942422 9.594490 1.431922 3.703692 4.266496 9.155021 2.587251 3.787184 3.230994 2.527352 3.168178 0.000000 2.982278 2.960266 5.257793 9.594802 9.959105 4.942324 4.943134 3.707716 1.443214 9.162061 4.259165 3.808516 2.551373 4.747889 2.557040 4.791504 5.028023 0.000000 3.086555 5.915641 2.386975 8.876120 8.094539 9.661888 10.310564 3.883319 4.390322 7.919082 9.397339 2.578318 3.123376 3.017242 4.766116 1.488482 4.567986 5.535385 0.000000 5.999371 2.806802 3.978231 4.130178 4.724054 10.203368 9.590649 2.463117 4.356191 3.764116 9.308096 3.855251 4.814246 4.577954 2.944963 4.395467 1.412013 5.467962 5.853142 0.000000 5.460618 4.370250 3.077928 4.724687 4.123217 11.109187 10.880627 2.464786 4.765021 3.762243 10.381898 2.991940 4.476572 3.162521 3.796224 3.223116 1.412858 6.170117 4.393109 2.445016 0.000000 2.839998 4.328472 5.798084 10.840924 11.088986 4.126416 4.725586 4.758258 2.461648 10.351069 3.765313 4.481167 2.980893 5.361373 3.804541 5.227717 6.144187 1.409254 5.638568 6.715412 7.167262 0.000000 4.348638 2.809022 6.244704 9.614809 10.246773 4.725496 4.128225 4.352351 2.470760 9.339798 3.765843 4.831398 3.795649 5.707536 2.980476 5.914875 5.479078 1.408347 6.812371 5.596693 6.756090 2.447481 0.000000 7.283331 4.116127 4.806358 2.741761 3.575468 11.548996 10.851766 3.733292 5.739697 2.490484 10.627476 5.007284 6.117142 5.552129 4.332903 5.361674 2.425942 6.853637 6.770198 1.389605 2.810297 8.103250 6.923130 0.000000 6.847625 5.305509 4.092776 3.573274 2.734101 12.355571 12.005597 3.734923 6.055778 2.487154 11.578417 4.379095 5.856050 4.461005 4.950477 4.452898 2.426894 7.425410 5.558671 2.810533 1.390168 8.481181 7.888954 2.440332 0.000000 7.648045 5.201220 4.854043 2.307697 2.306346 12.556249 11.992819 4.225863 6.463655 1.472424 11.689697 5.216852 6.555030 5.502348 5.164387 5.384983 2.794074 7.718839 6.645205 2.418645 2.418145 8.892574 7.960414 1.405685 1.404512 0.000000 4.141830 5.264064 7.128571 11.965839 12.343498 2.735939 3.574162 6.049661 3.734945 11.551798 2.489415 5.862567 4.364673 6.696792 4.963149 6.603328 7.403619 2.420643 6.971256 7.846498 8.490413 1.391579 2.813456 9.227376 9.780215 10.108793 0.000000 5.289897 4.108808 7.494980 10.869098 11.594015 3.574567 2.737740 5.736427 3.740958 10.656530 2.490098 6.134061 4.956128 6.977158 4.364679 7.158337 6.862577 2.420094 7.948799 6.914753 8.146930 2.813359 1.391638 8.212035 9.272212 9.300649 2.442794 0.000000 5.200528 5.169930 7.875055 11.975294 12.569748 2.309158 2.309488 6.454604 4.225849 11.686261 1.476498 6.562680 5.179000 7.398394 5.182665 7.448587 7.707956 2.782668 8.013089 7.928300 8.916678 2.417239 2.417411 9.271473 10.128644 10.286871 1.404269 1.404412 0.000000 2.756374 5.406208 4.050772 8.837542 8.069992 9.298954 9.701460 3.452001 3.881138 7.871368 8.902712 2.183183 2.675525 1.101041 4.268726 2.915383 4.290924 5.021191 2.811044 5.646701 4.163687 5.361697 6.116873 6.635302 5.432903 6.544120 6.660439 7.281833 7.511271 0.000000 4.043136 5.151385 3.556036 7.221518 6.322307 10.435211 10.564330 2.920097 4.377307 6.197188 9.888480 2.187923 3.479595 1.102031 4.153541 2.774266 3.155252 5.739185 3.205095 4.526352 2.610425 6.406491 6.641694 5.264328 3.751531 4.947913 7.757492 7.953053 8.437901 1.778535 0.000000 3.460220 4.346115 4.410306 7.805509 7.288839 9.187477 9.193975 2.677041 3.454713 6.947214 8.583247 2.186065 2.843443 1.101495 3.409376 3.533087 3.384246 4.630169 4.087172 4.568926 3.492482 5.378900 5.393714 5.552512 4.710043 5.608497 6.629073 6.642077 7.173647 1.769544 1.763817 0.000000 3.865796 6.601131 2.584338 9.264664 8.465650 10.100145 10.849711 4.676684 5.144068 8.325746 9.903901 3.519922 3.973817 4.099659 5.508580 2.147798 5.250819 6.203450 1.104318 6.439919 5.045768 6.197413 7.490687 7.280925 6.084256 7.127170 7.473206 8.573828 8.562382 3.902977 4.194688 5.174053 0.000000 2.321541 6.001477 3.200154 9.716203 9.022647 8.886046 9.684575 4.187380 4.119680 8.790162 8.709895 2.761694 2.752967 3.131333 4.819432 2.175017 5.135389 5.077577 1.105231 6.411102 5.144866 4.962316 6.432176 7.458374 6.404694 7.455966 6.241172 7.461173 7.375228 2.642911 3.618997 4.083604 1.775584 0.000000 3.745332 6.527861 3.028653 8.889050 7.867826 10.505829 11.129345 4.316701 5.100200 7.842079 10.229903 3.002007 3.786382 2.903254 5.373794 2.158424 4.820861 6.310119 1.100393 6.181396 4.348477 6.468143 7.554356 6.972608 5.417618 6.647315 7.809154 8.728526 8.835650 2.577743 2.805098 3.986279 1.764835 1.771830 0.000000 6.020213 2.078766 4.453292 4.784219 5.683794 9.471730 8.724914 2.714595 4.062667 4.634490 8.523589 4.195786 4.827004 5.081746 2.622474 4.850984 2.192100 4.950200 6.326545 1.097137 3.448029 6.254721 4.867526 2.145269 3.907544 3.406603 7.265149 6.113534 7.200534 6.107642 5.236790 4.982215 6.903316 6.754655 6.791948 0.000000 5.023112 4.933576 2.911164 5.676860 4.770548 11.145175 11.103810 2.714745 4.812841 4.625865 10.508384 2.654239 4.207410 2.501887 4.136739 2.752784 2.187559 6.253076 3.649091 3.441718 1.090302 7.094870 7.019006 3.900475 2.139967 3.399480 8.460864 8.397596 9.032840 3.366188 1.732569 3.053829 4.366467 4.416798 3.416253 4.364361 0.000000 2.149166 4.881164 5.407122 11.036612 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12.204233 3.974817 2.431977 6.472280 4.659075 11.142644 2.693610 6.989677 5.871248 7.845751 5.111749 7.958128 7.492467 3.443891 8.999796 7.396211 8.846419 3.928042 2.183492 8.654229 9.923860 9.828005 3.445915 1.092739 2.168942 8.182448 8.787122 7.406775 9.629085 8.632391 9.711224 6.493173 9.181606 5.019157 2.517641 8.849467 10.947889 4.332233 0.000000 0.3547374 0.0700857 0.0608168 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= 295 295 295 295 295 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 20503 NPrTT= 107604 LenC2= 15964 LenP2D= 49534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.42D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 294 294 294 294 294 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1437.13479138136 -1436.67074186855 0.464049512806 -1437.68981115749 -1.019069288941 -1437.80006394749 -0.110252790003 -1437.91633324336 -0.116269295866 -1437.94980933759 -0.033476094235 -1437.95726246864 -0.007453131045 -1437.96119796901 -0.003935500371 -1437.96146997831 -0.000272009303 -1437.96149389933 -0.000023921020 -1437.96163472828 -0.000140828948 -1437.96162430049 0.000010427787 -1437.96163144200 -0.000007141504 -1437.96164519350 -0.000013751502 -1437.96164688117 -0.000001687671 -1437.96164692133 -0.000000040163 -1437.96164692264 -0.000000001307 -1437.96164692330 -0.000000000660 -1437.96164692328 0.000000000016 -1437.96164692332 -0.000000000031 -1437.96164692 20 1.433351705905e+03 -8.658537446957e+03 3.137709158357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 402653184 MDV= 402445443 LenX= 402445443 LenY= 402343878 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.83872508e-02 -2.39609868e+00 -1.03044205e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040852704 -0.064694119 -0.007425641 0.004528511 0.069433711 0.008154818 -0.035692508 0.034048004 0.061751563 -0.009175344 0.093356613 0.027187264 -0.071910766 -0.061907086 -0.021748998 0.065452259 -0.068427907 0.020973537 0.016810110 0.094135303 -0.016965797 0.012439743 -0.004985165 0.004666680 -0.007145282 -0.005145851 -0.000064363 0.065525244 -0.025985600 -0.004687606 -0.066223688 -0.020825676 -0.003234352 0.003166811 0.016522050 0.001466094 -0.039801275 0.073820150 0.007396115 -0.005200650 -0.010497184 -0.017884831 -0.011309163 -0.074796242 -0.009511364 0.033646822 -0.023105620 -0.052688589 0.017193226 -0.004232988 -0.003376293 -0.016835308 -0.005628834 -0.000706473 0.005847276 -0.024162307 0.007075902 0.009237319 0.009385042 0.003873944 0.001726802 -0.004230336 0.000085416 -0.002251863 -0.012298219 0.003211170 -0.008943979 0.010529923 -0.004315825 -0.010622907 0.010316463 0.002437333 -0.013501473 -0.004197226 -0.002012729 0.011368371 -0.003207579 -0.000181884 0.014209642 -0.003716958 0.002139550 0.010094596 0.010680285 -0.000914412 -0.011221415 -0.003352708 -0.000397456 0.001573848 -0.001174858 0.002167167 0.003351050 -0.002808670 -0.001883243 0.001960347 0.003040736 0.000882365 -0.002399788 0.003737224 0.000756237 -0.001012338 0.003460302 -0.002895950 -0.002612136 0.000514144 -0.004396851 -0.003814779 -0.005051496 -0.002054875 -0.002738282 0.002822351 0.002879631 0.000343285 0.004687473 -0.000937173 0.003309479 -0.004655822 0.001337580 -0.000243550 -0.003029448 -0.000740484 0.001458601 0.002147066 0.000684962 -0.001506693 0.002540085 -0.000555953 0.000067138 -0.003059029 0.000453814 0.094135303 0.025881936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1438.00530420731 -1438.00534414594 -0.000039938637 -1438.00534368840 0.000000457541 -1438.00534438536 -0.000000696956 -1438.00534441169 -0.000000026333 -1438.00534451060 -0.000000098911 -1438.00534452216 -0.000000011560 -1438.00534452251 -0.000000000352 -1438.00534452255 -0.000000000034 -1438.00534452252 0.000000000024 -1438.00534452257 -0.000000000046 -1438.00534452 11 1.431664509807e+03 -8.612627544549e+03 3.115807358973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 402653184 MDV= 402445443 LenX= 402445443 LenY= 402343878 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811582 -18.810788 -18.810499 -18.810487 -18.805910 -18.805702 -18.801257 -14.221450 -14.217260 -14.116960 -14.106994 -10.091081 -10.072897 -10.046525 -10.027103 -10.007717 -10.007355 -9.991514 -9.986192 -9.955857 -9.955534 -9.955393 -9.955060 -9.954369 -9.953430 -9.952200 -9.947381 -9.945816 -9.939143 -1.119925 -1.114900 -1.045259 -1.017927 -1.010481 -0.964766 -0.959537 -0.956263 -0.916462 -0.839186 -0.829710 -0.786971 -0.766635 -0.750094 -0.728661 -0.726219 -0.712802 -0.696502 -0.667597 -0.656802 -0.627192 -0.612378 -0.597132 -0.592103 -0.564482 -0.556553 -0.551872 -0.525089 -0.519019 -0.500954 -0.495420 -0.492204 -0.479056 -0.474960 -0.469805 -0.466442 -0.464096 -0.445575 -0.440768 -0.440198 -0.436939 -0.433712 -0.432682 -0.429158 -0.424376 -0.420343 -0.417806 -0.412226 -0.406425 -0.399978 -0.397936 -0.395353 -0.386406 -0.382029 -0.373618 -0.371319 -0.360624 -0.355263 -0.350353 -0.319953 -0.312258 -0.290751 -0.279929 -0.277457 -0.270826 -0.270216 -0.268194 -0.266438 -0.264779 -0.262428 -0.254829 -0.248441 -0.244452 -0.242315 -0.151604 -0.145708 -0.128116 -0.098868 -0.081509 -0.080915 -0.080089 -0.054726 -0.024467 0.027716 0.033269 0.041516 0.049691 0.057251 0.059453 0.063955 0.070463 0.076697 0.082243 0.090186 0.090630 0.097679 0.104570 0.109023 0.110533 0.121035 0.126215 0.132248 0.134118 0.134385 0.138625 0.143120 0.146662 0.147870 0.158318 0.160170 0.165480 0.167998 0.175329 0.181963 0.190375 0.195424 0.205006 0.211861 0.213564 0.217003 0.223313 0.234500 0.238471 0.240146 0.249020 0.257007 0.260437 0.263321 0.271962 0.279099 0.284654 0.289112 0.297983 0.300109 0.303096 0.308972 0.310900 0.316333 0.318322 0.321068 0.324115 0.329875 0.331581 0.337610 0.346555 0.347425 0.351976 0.354267 0.360195 0.365255 0.368073 0.372016 0.382098 0.386593 0.388838 0.390392 0.398459 0.407364 0.415854 0.426196 0.429606 0.433813 0.437478 0.443280 0.450922 0.456855 0.466457 0.473791 0.475492 0.482782 0.504364 0.511972 0.516390 0.525756 0.527813 0.531422 0.536544 0.540743 0.553964 0.564525 0.569915 0.577303 0.585482 0.586617 0.590259 0.601001 0.611253 0.625025 0.626305 0.643537 0.661655 0.662782 0.667731 0.673505 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S 1.13253 0.85911 0.97700 0.86227 1.23242 1.11651 1.02471 0.33881 0.28463 0.35663 1.13252 0.85914 0.97584 0.85953 1.30347 1.03234 1.04733 0.41568 0.22133 0.37159 1.13257 0.85906 0.98233 0.86462 0.94927 1.30655 1.10279 0.33414 0.38843 0.23262 1.13276 0.85882 0.99173 0.92985 1.36464 0.87914 1.04115 0.44858 0.18746 0.37152 1.13276 0.85882 0.99130 0.92946 1.10689 1.13694 1.04180 0.31124 0.32749 0.37261 1.13277 0.85882 0.99212 0.92998 1.15054 1.10948 1.02440 0.33342 0.31673 0.35363 1.13277 0.85881 0.99218 0.93002 1.34485 0.89755 1.04193 0.43796 0.20226 0.36310 1.15913 0.83102 0.81091 0.76547 0.96391 0.95867 1.17273 0.12881 0.09207 0.41138 1.15919 0.83095 0.82179 0.75593 0.97439 0.98972 1.12610 0.15237 0.08998 0.42170 1.15966 0.83047 0.89429 0.64578 0.99770 0.94918 0.96266 0.16320 0.06205 0.31326 1.15966 0.83046 0.89492 0.64568 1.00018 0.94832 0.95994 0.17300 0.07446 0.28901 1.17438 0.81377 0.72613 0.61231 0.87819 0.77973 0.90451 0.05555 -0.06130 0.04954 1.17449 0.81390 0.78302 0.27586 0.90449 0.83723 0.75294 0.09716 0.11239 0.14494 1.17420 0.81428 0.72231 0.73453 0.93573 0.94059 0.84734 0.19967 0.21634 0.13371 1.17445 0.81427 0.79225 0.12306 0.83822 0.86715 0.79570 0.15467 0.04782 0.14536 1.17471 0.81375 0.79605 0.36500 0.65905 0.92083 0.84725 0.16319 0.02255 0.04893 1.17440 0.81406 0.76911 0.31359 0.81894 0.94723 0.80125 -0.05881 -0.24052 0.18661 1.17438 0.81408 0.76614 0.32157 0.80084 0.94437 0.82619 -0.09825 -0.18506 0.14914 1.17416 0.81428 0.72450 0.73000 0.93629 0.85596 0.95862 0.21067 0.12995 0.23439 1.17433 0.81403 0.75035 0.58079 0.95410 0.91265 0.76476 0.06852 0.05884 0.23395 1.17431 0.81403 0.75093 0.53422 0.91108 0.93695 0.79045 -0.00539 0.14355 0.24558 1.17435 0.81404 0.75319 0.56372 0.90841 0.94489 0.77114 0.00523 0.16511 0.21225 1.17435 0.81404 0.75374 0.56668 0.94006 0.91085 0.77257 0.07805 0.08481 0.22283 1.17438 0.81399 0.75465 0.58374 0.91270 0.96589 0.73542 0.08476 0.14371 0.21185 1.17437 0.81399 0.75217 0.59401 0.95283 0.92393 0.74151 0.16932 0.08940 0.21395 1.17437 0.81399 0.76724 0.36481 0.79586 0.93590 0.84986 -0.09580 -0.23394 0.22297 1.17438 0.81402 0.75466 0.57835 0.94370 0.91096 0.76167 0.13698 0.09265 0.20379 1.17438 0.81402 0.75495 0.57709 0.91098 0.94704 0.75790 0.08322 0.14766 0.20056 1.17440 0.81398 0.76932 0.36980 0.78588 0.93550 0.85130 -0.07716 -0.20231 0.18105 0.50640 0.22775 0.51009 0.24452 0.50669 0.24493 0.50365 0.23213 0.49813 0.21342 0.50248 0.25054 0.50606 0.19077 0.51916 0.23505 0.50983 0.20730 0.50838 0.20207 0.50577 0.20332 0.50613 0.20427 0.50545 0.20247 0.50544 0.20242 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 O O O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.184635 -0.218777 -0.152390 -0.205647 -0.209319 -0.201878 -0.201437 -0.294087 -0.322116 0.021765 0.024372 0.067181 0.103571 -0.718704 0.247039 0.188679 0.474135 0.486599 -0.768817 -0.312312 -0.295717 -0.312326 -0.317976 -0.381111 -0.425477 0.404734 -0.371165 -0.367807 0.398240 0.265846 0.245396 0.248379 0.264223 0.288451 0.246975 0.303171 0.245786 0.282864 0.289547 0.290912 0.289604 0.292084 0.292148 0.00000 -3.70145610e-01 -2.28866997e+00 -1.28765187e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9408 -5.8172 -3.2729 6.7407 -261.4567 -159.2764 -169.2749 11.7459 5.3716 -1.7104 -64.7874 37.3929 27.3944 11.7459 5.3716 -1.7104 4.3643 -45.1890 3.1543 -11.7339 -213.6919 -21.9587 8.5752 15.3929 4.4438 -18.5682 -24235.9539 -3135.5080 -581.2459 230.2084 -92.0080 205.1068 -71.9968 -0.5828 15.8913 -3796.7585 -2864.8341 -651.8141 -47.2762 36.9287 11.2260 0 -1438.0053445 3.334E-9 3.141E-5 -48.1678228,27.8007296,20.3670932,8.7328135,3.9936552,-1.2716456 C01 [X(C18H14N4O7)] -0.3701456 -2.28867 -1.2876519 @ -0.000011702 -0.000010541 -0.000009423 -0.000013272 -0.000058915 -0.000027755 0.000052692 0.000008099 0.000064682 -0.000001845 0.000034414 -0.000017051 -0.000032154 -0.000036852 -0.000013015 0.000028872 -0.000029164 -0.000002043 0.000005477 0.000037125 -0.000025571 0.000012215 0.000059586 0.000081386 0.000020716 -0.000044696 0.000023893 0.000068005 -0.000022346 0.000024007 -0.000104457 -0.000007045 0.000046981 -0.000057245 -0.000073859 -0.000111399 0.000061075 0.000033343 0.000016543 -0.000021048 0.000023846 0.000033402 -0.000067014 0.000080633 -0.000047512 -0.000061527 0.000000704 -0.000036327 0.000048452 -0.000014506 0.000023258 -0.000038361 0.000018978 -0.000028097 -0.000004945 0.000022298 0.000011128 0.000003293 -0.000022375 -0.000008883 -0.000003110 0.000016259 -0.000038407 0.000048460 0.000007149 0.000020236 0.000000642 -0.000013940 0.000024735 0.000004814 -0.000011769 -0.000002895 0.000024768 -0.000005004 -0.000012673 -0.000040455 0.000010980 -0.000006714 -0.000032202 -0.000001783 -0.000003540 -0.000014271 -0.000030181 0.000009324 0.000073441 0.000031854 -0.000012271 0.000007999 -0.000016146 0.000022600 0.000000608 -0.000010309 -0.000002891 -0.000002740 0.000015637 0.000019425 -0.000003167 0.000001081 0.000000684 0.000010115 -0.000001301 -0.000011836 0.000019117 0.000003127 -0.000016365 0.000020595 0.000005518 0.000005885 -0.000010085 -0.000022473 -0.000002484 0.000021574 0.000014587 0.000007157 -0.000013902 0.000007470 -0.000001797 0.000001698 -0.000000029 -0.000006584 -0.000002232 -0.000007823 0.000004277 0.000002054 -0.000001768 0.000005417 -0.000000948 0.000010137 0.000000513 384.21519999999975 AuxInfo=1/0/N:19,14,22,23,20,21,27,28,24,25,16,18,17,29,26,13,15,12,9,8,11,10,3,1,2,6,7,4,5/E:(3,4)(5,6)(7,8)(9,10)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:43O1O1O1O1O1O1O1NNNNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s6s7;s8;s1s9s12;s12;s2s8s9;s3s12;s8;s9;s16;s17;s17;s18;s18;s20;s21;s10s24s25;s22;s23;s11s27s28;s14;s14;s14;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271840 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H14N4O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.21519999999975 0 1 AuxInfo=1/0/N:19,14,22,23,20,21,27,28,24,25,16,18,17,29,26,13,15,12,9,8,11,10,3,1,2,6,7,4,5/E:(3,4)(5,6)(7,8)(9,10)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:43O1O1O1O1O1O1O1NNNNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s6s7;s8;s1s9s12;s12;s2s8s9;s3s12;s8;s9;s16;s17;s17;s18;s18;s20;s21;s10s24s25;s22;s23;s11s27s28;s14;s14;s14;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25948.inp" -scrdir="/scratch/" chk=000271840-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 000271840 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 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000035 0.012646 0.002104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.798532e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2627.1502743697 318 752 318 103 103 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 43 43 43 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 0 384.21519999999975 AuxInfo=1/0/N:19,14,22,23,20,21,27,28,24,25,16,18,17,29,26,13,15,12,9,8,11,10,3,1,2,6,7,4,5/E:(3,4)(5,6)(7,8)(9,10)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:43O1O1O1O1O1O1O1NNNNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s6s7;s8;s1s9s12;s12;s2s8s9;s3s12;s8;s9;s16;s17;s17;s18;s18;s20;s21;s10s24s25;s22;s23;s11s27s28;s14;s14;s14;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715041 0.000000 3.939697 4.356224 0.000000 9.945712 6.919593 7.589620 0.000000 9.624730 7.622220 7.001370 2.283140 0.000000 6.901985 7.504301 9.223427 14.423551 14.956766 0.000000 7.532939 6.863309 9.612527 13.624408 14.477282 2.282091 0.000000 3.582408 2.392373 2.778534 6.437817 6.429751 8.681205 8.508161 0.000000 2.388505 2.392285 3.663928 8.539397 8.709855 6.421641 6.427246 2.296034 0.000000 9.121635 6.617930 6.654544 1.291935 1.292984 14.061950 13.451275 5.725716 7.944960 0.000000 6.567367 6.532736 8.769918 13.429185 14.090937 1.291057 1.290918 7.917658 5.718431 13.139016 0.000000 2.489668 3.608450 2.458377 7.525161 7.139446 8.613736 8.785365 1.483759 2.380596 6.650103 8.023310 0.000000 1.252981 3.546901 3.215377 8.787211 8.602950 7.139353 7.453440 2.369067 1.403962 8.016993 6.613404 1.551559 0.000000 3.007581 4.699022 3.725043 7.685394 7.112168 9.524990 9.666834 2.544587 3.510482 6.751347 8.935537 1.546666 2.515963 0.000000 3.572386 1.249380 3.469482 7.154376 7.491518 7.487974 7.172856 1.405591 1.451307 6.637004 6.647580 2.392688 2.355989 3.553372 0.000000 3.055540 4.522508 1.251509 7.900231 7.215271 9.119960 9.559336 2.536333 3.345825 6.908462 8.682347 1.588030 2.475788 2.640720 3.407189 0.000000 4.930638 2.997576 3.260375 5.036098 5.034384 9.978348 9.650785 1.428097 3.678976 4.298107 9.154480 2.567731 3.759790 3.199697 2.506946 3.255558 0.000000 3.005580 2.964465 4.821507 9.675280 10.022252 5.016168 5.015485 3.678545 1.438101 9.185627 4.280441 3.781097 2.520828 4.815444 2.548983 4.606266 4.999962 0.000000 3.265328 5.950423 2.441499 9.008315 8.027255 9.700823 10.405791 3.905830 4.432330 7.915172 9.422476 2.638546 3.248670 3.036521 4.775687 1.512582 4.581988 5.563958 0.000000 6.039005 2.872806 4.456869 4.185551 4.808377 10.321005 9.688659 2.484158 4.379974 3.782902 9.370996 3.855069 4.814312 4.428646 2.980422 4.619666 1.425459 5.494968 5.992844 0.000000 5.463998 4.385792 3.244219 4.801468 4.177325 11.109756 10.942058 2.469886 4.734029 3.775651 10.366766 2.976350 4.453314 3.267576 3.771140 3.192825 1.423852 6.132707 4.238098 2.454338 0.000000 2.961021 4.277756 5.202821 10.905069 11.097778 4.179965 4.804981 4.713658 2.463663 10.340123 3.780963 4.465310 3.008646 5.486139 3.765129 4.968496 6.093244 1.419608 5.641575 6.743477 7.077033 0.000000 4.303758 2.904165 5.924580 9.739728 10.394173 4.807347 4.181006 4.362312 2.479958 9.428519 3.782839 4.810556 3.736726 5.738370 3.037759 5.795441 5.498566 1.419202 6.865167 5.646875 6.792635 2.464063 0.000000 7.325734 4.193349 5.366006 2.781859 3.652462 11.685489 10.978137 3.764552 5.774216 2.496423 10.714290 5.011063 6.124821 5.396611 4.379287 5.604850 2.454357 6.895703 6.889430 1.404130 2.823425 8.138032 7.001159 0.000000 6.859243 5.347977 4.413494 3.649490 2.775314 12.388643 12.100025 3.757648 6.048572 2.492800 11.596449 4.372103 5.845852 4.492384 4.953923 4.503182 2.458219 7.415235 5.432470 2.833324 1.402598 8.417480 7.955759 2.456999 0.000000 7.667625 5.258184 5.341270 2.376137 2.376268 12.640948 12.106220 4.247830 6.473052 1.477997 11.743242 5.207798 6.547350 5.410930 5.185650 5.548744 2.820121 7.732024 6.645311 2.432615 2.425875 8.873693 8.034317 1.410649 1.410469 0.000000 4.230360 5.232949 6.529460 12.056838 12.382798 2.775416 3.651002 6.025539 3.751399 11.569779 2.495818 5.858469 4.389203 6.829009 4.950105 6.356868 7.374794 2.444947 6.981779 7.896363 8.424430 1.405121 2.839124 9.288127 9.742013 10.116888 0.000000 5.260226 4.182388 7.116468 11.012218 11.755191 3.650848 2.775470 5.754163 3.761506 10.761378 2.495643 6.126154 4.917756 7.035028 4.420501 7.021921 6.890573 2.443199 8.003628 6.981505 8.186329 2.835629 1.406023 8.308338 9.345097 9.387957 2.465481 0.000000 5.211443 5.174614 7.358652 12.088095 12.664435 2.379430 2.379368 6.441712 4.234365 11.742366 1.484080 6.546851 5.160075 7.486892 5.193407 7.242245 7.698433 2.796361 8.036233 7.980477 8.893688 2.426235 2.428591 9.345132 10.137348 10.328036 1.410909 1.410561 0.000000 2.662415 5.508092 4.142337 8.742139 8.042576 9.443821 9.804006 3.460035 3.913108 7.767769 8.980281 2.174467 2.666016 1.101715 4.304240 2.918277 4.251668 5.065642 2.793065 5.509972 4.237049 5.480822 6.113985 6.490794 5.450588 6.454462 6.784024 7.307506 7.578564 0.000000 4.024111 5.259909 3.882801 7.088551 6.276936 10.579578 10.682926 2.954825 4.420286 6.062755 9.973555 2.215820 3.497270 1.100947 4.200508 2.904730 3.122270 5.789646 3.198800 4.359032 2.740615 6.499240 6.671689 5.078184 3.780402 4.829275 7.863232 8.007903 8.512236 1.794762 0.000000 3.348267 4.509221 4.564577 7.632442 7.307180 9.386837 9.323985 2.713893 3.512565 6.824674 8.701615 2.181391 2.805825 1.103386 3.493919 3.581323 3.343511 4.706221 4.106419 4.312018 3.689446 5.538161 5.408929 5.303758 4.810466 5.500903 6.796851 6.694213 7.280095 1.784568 1.784520 0.000000 4.071993 6.590236 2.577421 9.458842 8.376106 10.080693 10.918157 4.680958 5.162991 8.344278 9.888993 3.567307 4.095656 4.113164 5.487130 2.147142 5.262114 6.203122 1.100333 6.639116 4.822858 6.142377 7.534219 7.463999 5.907432 7.143759 7.425292 8.612324 8.548208 3.884136 4.183589 5.187106 0.000000 2.551109 6.126691 3.177971 9.830836 8.954956 9.047135 9.882124 4.248135 4.248646 8.777930 8.847986 2.831332 2.938208 3.105489 4.907483 2.157822 5.167721 5.210079 1.106408 6.552088 5.030616 5.104315 6.563208 7.571183 6.300312 7.455020 6.385457 7.603588 7.510204 2.542784 3.553776 4.061848 1.809171 0.000000 3.894948 6.470555 3.147799 8.766803 7.596615 10.600464 11.223268 4.217803 5.089798 7.610637 10.278047 2.967545 3.858046 2.835514 5.291395 2.171210 4.666403 6.315697 1.106082 6.088308 4.067350 6.511215 7.551875 6.842653 5.127502 6.429135 7.868521 8.750286 8.870736 2.557839 2.679273 3.927345 1.798924 1.777012 0.000000 6.060946 2.164393 4.920873 4.836159 5.771568 9.629125 8.828296 2.721012 4.096843 4.656659 8.610324 4.187615 4.823177 4.875353 2.671696 5.099780 2.184156 4.994612 6.530935 1.089637 3.444380 6.323396 4.909456 2.162372 3.922784 3.419894 7.355148 6.179685 7.275517 5.916239 5.018619 4.610045 7.200255 6.962482 6.746873 0.000000 5.024281 4.930882 2.771208 5.752787 4.806714 11.096476 11.146299 2.719354 4.766038 4.634694 10.459915 2.650749 4.186972 2.843421 4.094240 2.512533 2.195982 6.193334 3.300658 3.453121 1.090982 6.960010 7.047718 3.913571 2.143639 3.404107 8.349542 8.422569 8.979064 3.631619 2.219826 3.552751 3.868117 4.166317 3.031852 4.361793 0.000000 2.398169 4.783916 4.720306 11.057410 11.028268 4.834564 5.771269 4.721008 2.688872 10.380048 4.658318 4.174354 2.736689 5.183545 4.047383 4.413618 6.115702 2.184233 4.866947 6.962521 6.915360 1.091140 3.453141 8.331019 8.292374 8.909542 2.164999 3.926753 3.417331 5.028048 6.168309 5.427319 5.289489 4.253386 5.787588 6.703733 6.636031 0.000000 4.801616 2.323095 6.033580 8.924411 9.737484 5.773344 4.835842 4.079317 2.715744 8.707049 4.660096 4.807047 4.025267 5.652898 2.758856 5.932513 5.018786 2.183681 7.123766 4.940826 6.389280 3.452835 1.090569 6.238487 7.440263 7.364256 3.929632 2.166861 3.419449 6.193985 6.491558 5.202032 7.848827 6.944010 7.707351 4.100620 6.796626 4.355935 0.000000 8.209995 4.628555 6.341885 2.442475 3.980795 12.101995 11.209492 4.658520 6.487741 2.698016 11.064791 5.984505 6.989130 6.376668 5.056076 6.633300 3.451596 7.482440 7.952788 2.178402 3.916181 8.780613 7.399490 1.092978 3.439346 2.168040 9.842899 8.631282 9.759293 7.477099 6.099614 6.178629 8.521338 8.609787 7.929040 2.506764 5.006058 9.075073 6.540465 0.000000 7.466894 6.388606 4.874985 3.974572 2.432516 13.275559 13.085836 4.648477 6.913607 2.692402 12.532852 5.025590 6.554928 4.994338 5.916290 4.935875 3.456184 8.310961 5.621941 3.925889 2.181217 9.231791 8.938542 3.439298 1.092861 2.167916 10.586319 10.330937 11.063909 5.836399 4.121728 5.425479 5.992747 6.562510 5.167538 5.015233 2.484387 9.011004 8.469796 4.328245 0.000000 4.710777 6.251166 7.083014 13.016939 13.248836 2.432669 3.975562 6.891900 4.644386 12.483977 2.694492 6.573854 5.082249 7.519667 5.902575 6.905426 8.261966 3.445826 7.354067 8.865809 9.229970 2.183795 3.931518 10.255108 10.572312 11.024866 1.092715 3.446133 2.169687 7.348777 8.554815 7.570186 7.697641 6.676501 8.279858 8.372567 9.062863 2.516422 5.022012 10.845209 11.367499 0.000000 6.273579 4.659531 8.016733 11.275158 12.204233 3.974817 2.431977 6.472280 4.659076 11.142644 2.693610 6.989677 5.871248 7.845751 5.111749 7.958128 7.492467 3.443891 8.999796 7.396211 8.846419 3.928043 2.183492 8.654229 9.923861 9.828006 3.445916 1.092738 2.168942 8.182448 8.787123 7.406775 9.629085 8.632391 9.711224 6.493174 9.181606 5.019157 2.517642 8.849468 10.947890 4.332233 0.000000 C18H14N4O7 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 0 384.21519999999975 AuxInfo=1/0/N:19,14,22,23,20,21,27,28,24,25,16,18,17,29,26,13,15,12,9,8,11,10,3,1,2,6,7,4,5/E:(3,4)(5,6)(7,8)(9,10)(26,27)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1,27.1,28.1,29.1/rA:43O1O1O1O1O1O1O1NNNNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s6s7;s8;s1s9s12;s12;s2s8s9;s3s12;s8;s9;s16;s17;s17;s18;s18;s20;s21;s10s24s25;s22;s23;s11s27s28;s14;s14;s14;s19;s19;s19;s20;s21;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3547374 0.0700857 0.0608168 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= 20503 NPrTT= 107604 LenC2= 15964 LenP2D= 49534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.42D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 294 294 294 294 294 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1437.11905784730 -1437.32896241930 -0.209904571997 -1437.65433440646 -0.325371987157 -1434.55397779992 3.100356606535 -1437.67566014224 -3.121682342315 -1437.94250808102 -0.266847938783 -1437.99080081850 -0.048292737481 -1438.00020567800 -0.009404859495 -1438.00438617489 -0.004180496894 -1438.00507735350 -0.000691178605 -1438.00509361162 -0.000016258122 -1438.00510396311 -0.000010351490 -1438.00534151419 -0.000237551084 -1438.00534723834 -0.000005724148 -1438.00533853964 0.000008698705 -1438.00534844184 -0.000009902206 -1438.00535198592 -0.000003544074 -1438.00535203981 -0.000000053898 -1438.00535204225 -0.000000002434 -1438.00535204222 0.000000000028 -1438.00535204238 -0.000000000161 -1438.00535204239 -0.000000000012 -1438.00535204 22 1.431664456987e+03 -8.612627324950e+03 3.115807241552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326344 IEndB= 326344 NGot= 939524096 MDV= 939315835 LenX= 939315835 LenY= 939214270 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 1.26D+03 1.85D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.25D+03 7.05D+00. 129 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 2.13D+00 8.37D-02. 129 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 2.12D-03 3.00D-03. 118 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 3.70D-07 4.01D-05. 35 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 4.48D-11 6.94D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.18D-14 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 672 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.175 -0.627 273.295 -2.151 -4.725 127.057 782.644 -1.802 696.464 -3.142 -18.587 235.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7708.500S 2018-03-15T11:38:07.000+01:00 -18.81158 -18.81079 -18.81050 -18.81049 -18.80591 -18.80570 -18.80126 -14.22145 -14.21726 -14.11696 -14.10700 -10.09108 -10.07290 -10.04653 -10.02710 -10.00772 -10.00735 -9.99151 -9.98619 -9.95586 -9.95553 -9.95540 -9.95506 -9.95437 -9.95343 -9.95220 -9.94738 -9.94582 -9.93914 -1.11992 -1.11490 -1.04526 -1.01793 -1.01048 -0.96477 -0.95954 -0.95626 -0.91646 -0.83919 -0.82971 -0.78697 -0.76663 -0.75009 -0.72866 -0.72622 -0.71280 -0.69650 -0.66760 -0.65680 -0.62719 -0.61238 -0.59713 -0.59210 -0.56448 -0.55655 -0.55187 -0.52509 -0.51902 -0.50095 -0.49542 -0.49221 -0.47906 -0.47496 -0.46980 -0.46644 -0.46410 -0.44558 -0.44077 -0.44020 -0.43694 -0.43371 -0.43268 -0.42916 -0.42438 -0.42034 -0.41781 -0.41223 -0.40642 -0.39998 -0.39794 -0.39535 -0.38641 -0.38203 -0.37362 -0.37132 -0.36062 -0.35526 -0.35035 -0.31995 -0.31226 -0.29075 -0.27993 -0.27746 -0.27083 -0.27022 -0.26819 -0.26644 -0.26478 -0.26243 -0.25483 -0.24844 -0.24445 -0.24232 -0.15160 -0.14571 -0.12812 -0.09887 -0.08151 -0.08092 -0.08009 -0.05473 -0.02447 0.02772 0.03327 0.04152 0.04969 0.05725 0.05945 0.06395 0.07046 0.07670 0.08224 0.09018 0.09063 0.09768 0.10457 0.10902 0.11053 0.12103 0.12621 0.13225 0.13412 0.13438 0.13863 0.14312 0.14666 0.14787 0.15832 0.16017 0.16548 0.16800 0.17533 0.18196 0.19037 0.19542 0.20500 0.21186 0.21356 0.21700 0.22331 0.23450 0.23847 0.24014 0.24902 0.25700 0.26044 0.26332 0.27196 0.27910 0.28465 0.28911 0.29798 0.30011 0.30309 0.30897 0.31090 0.31633 0.31832 0.32107 0.32411 0.32988 0.33158 0.33761 0.34655 0.34742 0.35197 0.35426 0.36019 0.36527 0.36807 0.37201 0.38210 0.38659 0.38884 0.39039 0.39845 0.40736 0.41585 0.42619 0.42961 0.43381 0.43748 0.44328 0.45092 0.45685 0.46646 0.47379 0.47549 0.48278 0.50436 0.51197 0.51639 0.52575 0.52781 0.53142 0.53654 0.54074 0.55396 0.56452 0.56991 0.57730 0.58548 0.58662 0.59026 0.60100 0.61125 0.62502 0.62631 0.64353 0.66165 0.66278 0.66773 0.67350 0.67650 0.68677 0.69908 0.70541 0.71968 0.72598 0.73717 0.74139 0.75419 0.77099 0.79694 0.80449 0.80639 0.81857 0.83277 0.83456 0.85443 0.86792 0.86995 0.88112 0.88493 0.88998 0.89475 0.89628 0.92284 0.93025 0.93625 0.94536 0.95056 0.96165 0.97276 0.99450 1.01756 1.02285 1.02952 1.03818 1.04965 1.05708 1.07331 1.08870 1.10246 1.10836 1.13785 1.15269 1.18891 1.20072 1.21525 1.23340 1.25259 1.27327 1.29613 1.32936 1.35329 1.37401 1.38020 1.42847 1.44562 1.45677 1.52081 1.53692 1.54926 1.66659 1.68811 1.71661 1.73706 1.74625 22.22611 22.27960 22.34850 22.38128 22.48288 22.50427 22.52227 22.53070 22.53380 22.56510 22.57812 22.58440 22.59506 22.61029 22.67476 22.69146 22.72998 22.73956 31.33141 31.33858 31.45700 31.51763 41.43865 41.44287 41.49994 41.51018 41.52005 41.54602 41.55161 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 O O O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.184639 -0.218770 -0.152378 -0.205646 -0.209321 -0.201878 -0.201439 -0.294046 -0.322123 0.021761 0.024374 0.067118 0.103598 -0.718678 0.247002 0.188671 0.474086 0.486624 -0.768814 -0.312311 -0.295711 -0.312343 -0.317974 -0.381119 -0.425474 0.404761 -0.371161 -0.367797 0.398227 0.265847 0.245395 0.248374 0.264226 0.288454 0.246978 0.303173 0.245798 0.282864 0.289547 0.290915 0.289603 0.292081 0.292146 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 25 26 27 28 29 O O O O O O O N N N N C C C C C C C C C C C C C C C C C C -0.184639 -0.218770 -0.152378 -0.205646 -0.209321 -0.201878 -0.201439 -0.294046 -0.322123 0.021761 0.024374 0.067118 0.103598 0.040937 0.247002 0.188671 0.474086 0.486624 0.030844 -0.009137 -0.049914 -0.029478 -0.028427 -0.090204 -0.135871 0.404761 -0.079080 -0.075652 0.398227 0.00000 -3.55826141e-01 2.30305753e+00 1.26582550e+00 4.54175021e+02 -6.27391365e-01 2.73295127e+02 -2.15101581e+00 -4.72516521e+00 1.27056603e+02 -4.8024 -0.0006 0.0002 0.0004 3.1689 8.2485 21.9539 25.4886 38.7393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8445 25.4518 38.7130 41.8985 52.7611 62.5362 68.2751 71.7516 82.5553 101.1217 125.3012 145.2701 152.5567 172.4317 185.7128 188.2201 200.0591 211.4220 239.0078 255.5312 270.5138 285.8369 306.1463 321.6609 332.0062 370.2959 391.7068 397.3874 408.6134 416.2980 418.0975 451.9717 476.2036 500.9627 506.4602 512.0944 522.2400 544.1842 554.7336 584.9509 624.2631 627.9165 636.1306 661.1716 665.5660 672.2780 687.1325 714.0831 730.4099 739.8669 742.2032 764.7974 783.9425 795.7129 822.6862 826.2751 833.3604 858.2711 862.5800 896.4850 954.9708 976.8932 982.2417 987.6201 988.8406 997.2498 1002.6737 1004.9023 1019.6737 1047.8846 1095.0714 1096.0572 1099.5263 1101.5151 1130.2335 1131.4807 1149.5915 1178.3146 1189.0783 1192.1144 1194.7931 1200.0340 1222.6676 1230.3591 1306.4561 1310.6421 1327.1885 1341.3539 1362.6350 1367.6884 1375.5819 1396.8356 1399.8344 1402.3625 1426.8610 1434.2899 1440.2583 1451.2736 1474.9468 1482.7717 1486.8621 1493.3939 1592.4284 1597.5336 1608.4785 1611.9095 1638.4227 1642.1346 1693.6363 2984.2217 3011.7113 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