Gaussian 09 GINC-KIMIK2069 CBGUSER 000176102 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.20569999999975 0 1 AuxInfo=1/0/N:26,24,20,22,17,11,13,23,16,15,10,25,19,12,14,18,21,7,6,9,8,4,5,2,3,1/E:(22,23)(24,25)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1/rA:42OO1O1O1O1NNNNC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;;s10;s10;s7s11;s6s12;s6s10;s12;s14;s7;s1s16;s17s19;s8s18;s18;s21;s22;s9s23s24;s1;s11;s11;s13;s13;s15;s6;s16;s7;s17;s20;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16496.inp" -scrdir="/scratch/" chk=000176102.chk nprocshared=4 mem=3800MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000176102 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 26 26 26 19 26 8 8 9 9 14 15 32 13 18 34 21 25 11 12 15 13 27 28 14 16 29 30 17 31 19 33 20 35 21 22 20 36 23 24 37 25 38 25 39 40 41 42 1.363 1.4259 1.2533 1.2535 1.2547 1.2548 1.3767 1.3691 1.0107 1.4447 1.3851 1.0109 1.4229 1.4201 1.4767 1.4229 1.3758 1.539 1.097 1.0979 1.3966 1.409 1.0979 1.0947 1.3994 1.0811 1.3994 1.0819 1.3979 1.0848 1.4097 1.4086 1.3934 1.0875 1.3949 1.3947 1.0855 1.395 1.0875 1.3949 1.0871 1.0949 1.0952 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 14 14 15 13 13 18 2 2 3 4 4 5 11 11 12 10 10 10 13 13 27 10 10 14 7 7 7 11 11 29 6 6 12 6 6 10 12 12 19 14 14 20 7 7 21 1 1 16 17 17 19 8 8 18 18 18 24 21 21 25 22 22 25 9 9 23 1 1 1 40 40 41 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 15 32 32 18 34 34 3 21 21 5 25 25 12 15 15 13 27 28 27 28 28 14 16 16 11 29 30 29 30 30 12 17 17 10 31 31 19 33 33 20 35 35 21 22 22 16 20 20 19 36 36 18 23 23 24 37 37 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 116.9987 110.1778 124.8652 124.957 123.6885 116.6325 119.6392 122.2638 118.8685 118.8677 122.0425 118.979 118.9785 126.5363 125.7425 107.7212 114.275 109.694 109.102 109.8374 107.9936 105.5587 107.0631 134.172 118.7649 110.6962 107.3081 113.554 108.213 111.795 104.8732 107.1127 130.2261 122.6612 107.9252 120.4563 131.6185 119.2048 117.1562 123.6301 117.5483 121.464 120.9877 122.0691 119.9027 118.0281 119.5236 119.6905 120.7859 121.0349 119.0483 119.9167 120.1698 118.8611 120.9691 120.9994 122.4904 116.5047 119.998 120.2487 119.7532 120.0053 118.0149 121.9795 120.0346 119.9653 120.0001 107.1257 111.8129 111.3386 106.8099 106.8089 112.5552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 19 19 19 15 15 32 32 14 14 32 32 18 18 18 34 34 34 13 13 34 34 2 2 3 3 4 4 5 5 12 12 12 15 15 15 11 11 15 15 11 11 12 12 10 10 10 27 27 27 28 28 28 10 10 16 16 10 10 14 14 6 6 12 12 12 12 33 33 14 14 35 35 7 7 22 22 7 7 21 21 1 1 16 16 8 8 18 18 18 18 37 37 21 21 38 38 22 22 39 39 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 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 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 26 26 26 14 14 14 14 15 15 15 15 13 13 13 13 13 13 18 18 18 18 21 21 21 21 25 25 25 25 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 16 20 40 41 42 12 17 12 17 10 31 10 31 11 29 30 11 29 30 21 22 21 22 18 23 18 23 23 24 23 24 13 27 28 13 27 28 14 16 14 16 6 31 6 31 7 29 30 7 29 30 7 29 30 6 17 6 17 19 33 19 33 20 35 20 35 1 20 1 20 19 36 19 36 8 23 8 23 24 37 24 37 17 36 17 36 25 38 25 38 25 39 25 39 9 24 9 24 9 23 9 23 -0.0401 179.9988 179.2818 62.5846 -64.2793 0.0027 -179.9829 179.9776 -0.008 -0.0234 179.9444 -179.9982 -0.0304 -88.8899 153.2259 37.813 88.8025 -29.0817 -144.4945 -179.9663 -0.0006 2.407 -177.6273 179.9186 -0.0008 -0.0979 179.9827 179.9967 -0.0047 -0.0241 179.9744 89.938 -33.8983 -149.0775 -89.9938 146.17 30.9907 -179.9744 0.0317 -0.0325 179.9736 179.9767 0.0138 0.0342 -179.9287 -60.0235 57.3065 172.3049 63.7358 -178.9342 -63.9358 178.3801 -64.2899 50.7085 0.0182 -179.9948 -179.9868 0.0002 179.99 1.0371 -0.0033 -178.9562 179.9846 -0.0109 0.0009 -179.9946 -179.9553 0.0053 -1.0743 178.8864 0.0011 179.9904 179.9966 -0.0141 0.0615 179.9791 -179.9048 0.0128 -179.9813 0.9081 -0.0143 -179.1249 179.9564 -0.0329 -0.0042 -179.9934 179.9129 -0.1302 -0.0058 179.9511 0.0088 -179.7986 179.1705 -0.6368 179.9985 -0.0001 0.0413 -179.9572 -179.9999 -0.0014 -0.2005 179.7981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15348 LenP2D= 48379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.78D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00474 0.00930 0.01166 0.01345 0.01422 0.01482 0.01619 0.01796 0.01861 0.01929 0.01966 0.02000 0.02031 0.02041 0.02049 0.02073 0.02077 0.02081 0.02103 0.02108 0.02115 0.02143 0.02145 0.02152 0.02156 0.02194 0.02279 0.02382 0.02677 0.03969 0.04373 0.05057 0.05507 0.05902 0.09441 0.09653 0.09764 0.09864 0.09913 0.10693 0.13045 0.13243 0.13853 0.15576 0.15950 0.15982 0.15997 0.16000 0.16000 0.16001 0.16024 0.16029 0.16040 0.16130 0.21841 0.22223 0.22375 0.22412 0.22684 0.23045 0.23449 0.23585 0.24135 0.24508 0.24593 0.24842 0.24878 0.25000 0.25078 0.25095 0.25204 0.26396 0.28528 0.29321 0.33535 0.33931 0.34000 0.34100 0.34194 0.34276 0.34385 0.34944 0.35079 0.35134 0.35154 0.35320 0.35422 0.35486 0.35853 0.36299 0.38762 0.39157 0.39378 0.40259 0.40752 0.40982 0.41694 0.42039 0.43412 0.44531 0.44751 0.44971 0.45275 0.45846 0.45976 0.46215 0.46288 0.46803 0.46927 0.47313 0.48360 0.50091 0.51550 0.58366 0.72981 0.76479 0.81461 0.81691 0.94923 RFO step: Lambda=-5.58023893D-08. 1 2 3 0.00209218 0.00000111 0.00000000 0.00000051 0.00000002 0.00000002 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 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 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 2.66039 2.76192 2.43485 2.47980 2.44897 2.44376 2.64911 2.64171 1.92235 2.77673 2.57867 1.95437 2.76757 2.77729 2.85051 2.74932 2.64464 2.95259 2.09237 2.09280 2.71496 2.69297 2.08533 2.09198 2.67180 2.05809 2.66360 2.06713 2.64945 2.06978 2.74788 2.72551 2.70333 2.06699 2.66500 2.62775 2.06400 2.64557 2.06602 2.68928 2.06591 2.07819 2.09437 2.09408 2.05117 1.90451 2.18799 2.19058 2.18938 2.09399 1.99685 2.13182 2.08043 2.07093 2.16520 2.05278 2.06520 2.22801 2.19433 1.86083 1.99213 1.92399 1.92088 1.90337 1.86001 1.85776 1.87164 2.32697 2.08448 1.99163 1.86694 1.91578 1.89799 1.91622 1.87085 1.87385 2.27783 2.13145 1.91394 2.11324 2.25590 2.06231 2.10245 2.11834 2.05570 2.12621 2.10128 2.13510 2.11947 2.02861 2.17635 1.98493 2.12191 2.11050 2.11678 2.05591 2.13057 2.03036 2.12222 2.13087 2.07567 2.07663 2.08460 2.08996 2.10862 2.08779 2.12054 2.07485 2.08514 2.08581 2.11223 1.83809 1.94615 1.94243 1.91339 1.91074 1.91161 -0.03257 3.11038 -3.13397 1.07518 -1.06506 -0.00387 3.12703 -3.13077 0.00013 0.00564 -3.12193 3.13251 0.00495 -1.39008 2.79328 0.76910 1.66408 -0.43575 -2.45993 3.09138 -0.04819 0.03295 -3.10662 -3.12255 0.02802 0.02063 -3.11198 3.13618 -0.00500 -0.00772 3.13428 1.54541 -0.60359 -2.64759 -1.59131 2.54288 0.49888 -3.13491 0.02225 0.00256 -3.12347 3.13256 -0.02454 -0.00500 3.12107 -1.13713 0.94523 2.98711 1.02301 3.10538 -1.13593 3.02197 -1.17885 0.86303 0.00077 -3.13122 3.12936 -0.00263 3.12245 -0.00533 -0.00208 -3.12986 -3.12641 0.01502 0.00314 -3.13861 -3.13390 0.00624 -0.00626 3.13388 0.00102 -3.13983 -3.14041 0.00192 0.00564 3.13779 -3.13787 -0.00572 -3.13479 0.00276 0.00870 -3.13693 3.13445 -0.00786 -0.00584 3.13504 3.13641 -0.00225 0.00375 -3.13491 -0.00958 3.13624 3.13605 -0.00132 3.13766 -0.00434 -0.00689 3.13429 -3.13478 0.00723 0.00270 -3.13848 0.00001 0.00000 0.00004 -0.00006 0.00003 0.00003 0.00002 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00005 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 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0.00066 0.00021 -0.00073 -0.00072 -0.00070 -0.00070 -0.00068 -0.00067 -0.00065 -0.00064 -0.00062 0.00010 0.00016 -0.00008 -0.00002 -0.00024 -0.00011 -0.00002 0.00012 0.00017 0.00006 0.00009 -0.00001 0.00024 -0.00003 0.00010 -0.00016 -0.00013 -0.00012 -0.00003 -0.00002 -0.00051 -0.00042 -0.00054 -0.00045 0.00035 0.00041 0.00038 0.00044 -0.00013 -0.00014 0.00010 0.00009 0.00024 0.00023 0.00015 0.00014 -0.00002 0.00002 -0.00008 -0.00004 0.00015 0.00024 0.00016 0.00025 -0.00022 -0.00031 -0.00025 -0.00034 -0.00002 -0.00005 0.00009 -0.00010 0.00003 0.00004 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00010 0.00004 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00003 0.00005 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00004 -0.00004 0.00000 0.00005 -0.00012 0.00006 -0.00001 0.00003 -0.00002 0.00020 -0.00020 0.00001 0.00002 0.00005 -0.00011 0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00002 0.00007 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00006 0.00001 -0.00002 0.00000 -0.00002 0.00007 -0.00005 -0.00007 -0.00002 0.00009 0.00001 -0.00006 0.00005 -0.00007 0.00004 0.00002 0.00000 0.00006 -0.00005 -0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00006 0.00003 0.00002 -0.00007 -0.00097 -0.00071 0.00043 0.00042 0.00047 0.00031 0.00024 0.00007 0.00000 -0.00064 -0.00023 -0.00040 0.00001 -0.00009 -0.00011 -0.00009 -0.00007 -0.00008 -0.00007 -0.00034 -0.00032 -0.00036 -0.00034 0.00137 0.00123 0.00137 0.00123 0.00026 0.00015 0.00025 0.00015 -0.00078 -0.00085 -0.00086 -0.00057 -0.00064 -0.00065 -0.00032 -0.00007 -0.00049 -0.00025 0.00053 0.00007 0.00070 0.00024 -0.00059 -0.00058 -0.00059 -0.00050 -0.00049 -0.00050 -0.00046 -0.00045 -0.00046 0.00012 0.00018 -0.00009 -0.00003 -0.00028 -0.00015 -0.00001 0.00012 0.00016 0.00008 0.00008 0.00000 0.00026 -0.00001 0.00013 -0.00015 -0.00010 -0.00011 -0.00002 -0.00002 -0.00064 -0.00050 -0.00066 -0.00051 0.00043 0.00042 0.00045 0.00044 -0.00018 -0.00018 0.00007 0.00007 0.00031 0.00026 0.00017 0.00012 -0.00005 -0.00003 -0.00004 -0.00002 0.00015 0.00026 0.00021 0.00031 -0.00022 -0.00032 -0.00024 -0.00034 2.66037 2.76187 2.43494 2.47969 2.44900 2.44381 2.64912 2.64170 1.92235 2.77677 2.57866 1.95435 2.76767 2.77733 2.85054 2.74931 2.64467 2.95260 2.09236 2.09280 2.71500 2.69296 2.08533 2.09199 2.67180 2.05809 2.66362 2.06714 2.64945 2.06979 2.74791 2.72556 2.70336 2.06700 2.66496 2.62775 2.06400 2.64558 2.06601 2.68928 2.06591 2.07817 2.09441 2.09409 2.05119 1.90450 2.18797 2.19061 2.18943 2.09395 1.99685 2.13187 2.08031 2.07100 2.16519 2.05281 2.06518 2.22821 2.19413 1.86084 1.99215 1.92404 1.92077 1.90338 1.86000 1.85780 1.87162 2.32699 2.08447 1.99170 1.86691 1.91575 1.89799 1.91619 1.87086 1.87386 2.27782 2.13146 1.91395 2.11329 2.25583 2.06232 2.10251 2.11827 2.05572 2.12621 2.10126 2.13512 2.11952 2.02855 2.17636 1.98492 2.12191 2.11048 2.11685 2.05586 2.13050 2.03034 2.12231 2.13088 2.07562 2.07668 2.08453 2.09000 2.10865 2.08779 2.12060 2.07480 2.08512 2.08580 2.11227 1.83806 1.94615 1.94249 1.91341 1.91076 1.91154 -0.03353 3.10967 -3.13354 1.07560 -1.06459 -0.00356 3.12728 -3.13070 0.00013 0.00500 -3.12216 3.13211 0.00496 -1.39017 2.79317 0.76901 1.66401 -0.43583 -2.46000 3.09104 -0.04851 0.03259 -3.10696 -3.12118 0.02925 0.02200 -3.11075 3.13644 -0.00485 -0.00747 3.13443 1.54464 -0.60443 -2.64845 -1.59188 2.54224 0.49822 -3.13522 0.02218 0.00207 -3.12371 3.13309 -0.02447 -0.00431 3.12132 -1.13772 0.94465 2.98652 1.02251 3.10488 -1.13643 3.02152 -1.17930 0.86257 0.00089 -3.13105 3.12927 -0.00266 3.12217 -0.00548 -0.00209 -3.12973 -3.12625 0.01510 0.00322 -3.13861 -3.13364 0.00622 -0.00613 3.13374 0.00091 -3.13994 -3.14044 0.00189 0.00500 3.13729 -3.13853 -0.00624 -3.13436 0.00319 0.00915 -3.13649 3.13427 -0.00803 -0.00577 3.13511 3.13673 -0.00199 0.00393 -3.13479 -0.00963 3.13621 3.13601 -0.00134 3.13781 -0.00409 -0.00669 3.13460 -3.13500 0.00691 0.00247 -3.13882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.008356 0.002092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.172871e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 26 26 26 19 26 8 8 9 9 14 15 32 13 18 34 21 25 11 12 15 13 27 28 14 16 29 30 17 31 19 33 20 35 21 22 20 36 23 24 37 25 38 25 39 40 41 42 1.4078 1.4615 1.2885 1.3123 1.2959 1.2932 1.4018 1.3979 1.0173 1.4694 1.3646 1.0342 1.4645 1.4697 1.5084 1.4549 1.3995 1.5624 1.1072 1.1075 1.4367 1.4251 1.1035 1.107 1.4139 1.0891 1.4095 1.0939 1.402 1.0953 1.4541 1.4423 1.4305 1.0938 1.4103 1.3905 1.0922 1.4 1.0933 1.4231 1.0932 1.0997 1.1083 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 14 14 15 13 13 18 2 2 3 4 4 5 11 11 12 10 10 10 13 13 27 10 10 14 7 7 7 11 11 29 6 6 12 6 6 10 12 12 19 14 14 20 7 7 21 1 1 16 17 17 19 8 8 18 18 18 24 21 21 25 22 22 25 9 9 23 1 1 1 40 40 41 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 15 32 32 18 34 34 3 21 21 5 25 25 12 15 15 13 27 28 27 28 28 14 16 16 11 29 30 29 30 30 12 17 17 10 31 31 19 33 33 20 35 35 21 22 22 16 20 20 19 36 36 18 23 23 24 37 37 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 117.5234 109.1202 125.3627 125.5112 125.4425 119.9767 114.4111 122.1445 119.1997 118.6558 124.0567 117.6157 118.3275 127.6557 125.7261 106.6178 114.1408 110.2366 110.0581 109.0548 106.5707 106.4417 107.2368 133.3256 119.4321 114.1118 106.9675 109.7659 108.747 109.7911 107.1918 107.3637 130.5102 122.1233 109.6606 121.0796 129.2538 118.1617 120.4613 121.3722 117.7829 121.8226 120.3945 122.3325 121.4367 116.2307 124.6954 113.7283 121.5763 120.9227 121.2824 117.7948 122.0725 116.3311 121.5943 122.09 118.9272 118.9824 119.4388 119.7458 120.8151 119.6216 121.4978 118.8802 119.4698 119.5081 121.0221 105.3146 111.5062 111.293 109.629 109.4775 109.5273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 19 19 19 15 15 32 32 14 14 32 32 18 18 18 34 34 34 13 13 34 34 2 2 3 3 4 4 5 5 12 12 12 15 15 15 11 11 15 15 11 11 12 12 10 10 10 27 27 27 28 28 28 10 10 16 16 10 10 14 14 6 6 12 12 12 12 33 33 14 14 35 35 7 7 22 22 7 7 21 21 1 1 16 16 8 8 18 18 18 18 37 37 21 21 38 38 22 22 39 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 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 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 19 19 26 26 26 14 14 14 14 15 15 15 15 13 13 13 13 13 13 18 18 18 18 21 21 21 21 25 25 25 25 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 16 20 40 41 42 12 17 12 17 10 31 10 31 11 29 30 11 29 30 21 22 21 22 18 23 18 23 23 24 23 24 13 27 28 13 27 28 14 16 14 16 6 31 6 31 7 29 30 7 29 30 7 29 30 6 17 6 17 19 33 19 33 20 35 20 35 1 20 1 20 19 36 19 36 8 23 8 23 24 37 24 37 17 36 17 36 25 38 25 38 25 39 25 39 9 24 9 24 9 23 9 -1.8661 178.2114 -179.5633 61.6034 -61.0234 -0.2218 179.1658 -179.3801 0.0075 0.323 -178.8732 179.4798 0.2836 -79.6458 160.0431 44.066 95.3445 -24.9666 -140.9436 177.123 -2.7613 1.888 -177.9964 -178.9088 1.6056 1.1822 -178.3034 179.69 -0.2868 -0.4425 179.5808 88.5457 -34.5829 -151.6955 -91.1752 145.6962 28.5835 -179.6169 1.275 0.1467 -178.9614 179.4827 -1.4063 -0.2867 178.8243 -65.1528 54.1577 171.149 58.6144 177.9249 -65.0838 173.1463 -67.5433 49.4481 0.0444 -179.4059 179.2994 -0.1509 178.903 -0.3056 -0.119 -179.3275 -179.13 0.8607 0.1799 -179.8294 -179.5595 0.3572 -0.3586 179.5582 0.0584 -179.8992 -179.9325 0.1099 0.3233 179.7821 -179.7867 -0.328 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.20569999999975 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5.923871 7.453335 10.826362 3.264204 4.674676 3.270577 5.482931 2.156539 2.154318 4.558658 2.919337 6.989179 4.932729 4.276993 7.689307 7.762656 8.913493 8.961650 9.477005 7.280239 5.373866 4.894343 5.136274 6.463075 2.553194 0.000000 2.789312 4.744570 4.010062 6.219403 6.179972 4.479745 3.174014 3.893089 5.574331 2.980106 3.176980 2.192691 3.730382 3.467934 4.259028 1.093879 3.982939 3.031371 2.188299 3.475105 3.394570 3.482931 4.086884 4.152481 4.410264 2.590355 2.663489 4.192516 4.501165 4.448853 5.222902 5.458612 0.000000 5.356968 3.776400 1.792917 7.038594 6.752293 4.773838 1.034210 2.517921 6.199497 3.312728 3.156252 3.464982 2.178818 4.416588 4.202736 3.582531 5.280948 2.024386 4.580145 5.332971 2.585909 3.345248 3.989088 4.502098 4.750045 5.251586 3.551615 4.087931 2.351550 2.984850 4.797006 5.623331 3.399919 0.000000 4.549136 7.660542 6.380887 11.232924 10.789605 2.905190 6.625583 7.076581 10.449099 4.523578 5.996486 3.493300 6.769056 2.198117 4.220317 3.984335 1.095279 7.320075 3.458404 2.172377 7.537777 8.214074 8.545159 9.135680 9.278827 5.867629 6.307570 6.612481 6.718271 7.839219 5.075467 2.881110 5.078169 6.163606 0.000000 2.527602 6.539248 6.008138 9.930344 9.223913 4.711020 6.653343 6.271373 9.088116 5.349263 6.542224 3.924133 7.214106 3.418898 5.685237 3.446341 2.180531 6.890370 2.168443 1.093806 6.716679 7.726852 7.392967 8.314259 8.151651 3.986988 6.480379 7.399516 7.476856 8.217609 6.727216 5.088147 4.349389 6.237153 2.524176 0.000000 6.485066 5.821473 4.993338 4.805204 5.765308 6.592575 2.690368 4.729878 4.641735 4.321253 3.011922 4.883258 2.621203 6.281433 5.563150 4.708670 7.314094 2.190216 5.996413 7.175901 3.455181 1.092220 3.924077 2.144384 3.418812 5.746115 2.468932 3.475273 3.669003 2.142596 5.954666 7.571562 3.833307 3.709275 8.353828 8.127302 0.000000 5.437300 2.354260 3.935321 3.989503 2.456572 8.624094 4.636985 2.627545 2.704602 7.037241 6.637263 6.552833 5.984009 7.672648 8.290044 5.532536 7.932798 3.486409 5.874414 7.107155 2.171189 3.925226 1.093290 3.451634 2.173326 4.360444 6.189335 7.622851 6.698478 6.182847 9.088506 9.549043 4.772989 4.693651 8.916125 7.552724 5.017356 0.000000 6.943674 6.065480 6.168304 2.423948 3.978858 8.644799 4.617466 5.381444 2.694284 6.440433 5.313306 6.620514 5.018779 8.053828 7.786853 5.960825 8.826176 3.475866 6.953320 8.327861 3.919318 2.171928 3.434464 1.093234 2.173297 5.772204 4.503756 5.828672 6.060320 4.574056 8.306106 9.656705 4.884380 5.475558 9.916945 9.100121 2.491057 4.337919 0.000000 2.048063 4.923838 5.734918 6.247837 5.367686 7.437224 6.217853 5.023593 5.451605 6.546923 6.849725 5.376793 7.195257 6.095893 7.659714 3.961757 5.723372 5.528252 3.332344 4.423859 4.868350 5.882928 4.638264 5.697313 5.078041 1.099731 6.206121 7.849408 7.956067 7.801240 8.708187 8.248621 3.683775 6.198296 6.596154 4.443805 6.628814 4.558656 6.324708 0.000000 2.133562 5.297106 5.525566 5.727997 5.492531 6.416237 5.237307 4.952381 5.144329 5.229762 5.387932 4.239287 5.951956 5.194082 6.428627 2.870929 5.166760 4.611993 2.782068 4.111462 4.421931 4.727087 4.394362 4.702986 4.528216 1.108293 4.622313 6.305142 6.806994 6.497404 7.424284 7.308006 2.362692 5.448438 6.165364 4.510591 5.271806 4.739234 5.231856 1.804604 0.000000 2.130811 3.524686 4.043966 5.573935 4.762141 6.416186 4.462237 3.343812 4.641510 5.251848 5.423909 4.246640 5.542689 5.186551 6.444272 2.884127 5.145798 3.788814 2.774634 4.087242 3.140153 4.346740 3.205400 4.393269 3.858064 1.108139 4.885883 6.482978 6.284026 6.156894 7.448280 7.305609 2.409246 4.434748 6.138294 4.476465 5.150268 3.355656 5.213347 1.802795 1.810335 0.000000 0.3174765 0.1295727 0.1154159 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= 284 284 284 284 284 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15188 LenP2D= 47536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.05D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 285 285 285 285 285 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1250.17912781395 -1250.24946538945 -0.070337575496 -1237.31425079828 12.935214591168 -1250.03368501557 -12.719434217295 -1249.29117976328 0.742505252293 -1250.75585612710 -1.464676363821 -1250.61830871883 0.137547408269 -1250.77567765658 -0.157368937745 -1250.79224685935 -0.016569202770 -1250.79394326782 -0.001696408473 -1250.79452748768 -0.000584219862 -1250.79480078760 -0.000273299915 -1250.79481453800 -0.000013750400 -1250.79469490581 0.000119632188 -1250.79468597817 0.000008927639 -1250.79469352294 -0.000007544774 -1250.79469102463 0.000002498311 -1250.79470456634 -0.000013541703 -1250.79470645800 -0.000001891668 -1250.79470651147 -0.000000053469 -1250.79470652494 -0.000000013471 -1250.79470652551 -0.000000000566 -1250.79470652562 -0.000000000115 -1250.79470652564 -0.000000000013 -1250.79470653 24 1.247158838456e+03 -7.642766500666e+03 2.784233151295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 498073600 MDV= 497897867 LenX= 497897867 LenY= 497812162 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. -2.77640888e+00 -2.69116922e+00 -5.97987872e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000608981 0.036583800 0.000717899 0.023268095 0.039853430 0.021415786 -0.054892914 -0.018025289 0.024232705 0.019559963 -0.028514841 -0.042083151 0.014546197 0.042230466 0.029856823 -0.031281181 0.003550929 0.010209969 0.025583359 -0.009803194 -0.012028383 0.021905073 0.004689147 -0.011720891 -0.002791035 0.001287800 0.003309539 0.015260192 -0.012018806 -0.004557532 0.003920108 -0.013066243 -0.012491875 0.016277380 0.008957537 -0.004028085 -0.010158268 -0.005416680 0.000078536 -0.018346315 0.013896088 0.006707230 -0.006220994 -0.012502913 0.001636219 -0.001687132 -0.015382174 -0.001072573 0.000415290 0.003328351 -0.000223230 -0.042240231 -0.024375744 0.009025026 0.013421233 -0.030743500 -0.005925355 -0.022974661 0.014921642 0.007915674 0.013447078 0.002906760 -0.009030481 0.019238090 -0.001050343 -0.017031362 0.007013080 0.008575852 0.003619967 -0.014231673 -0.021047598 -0.009010811 -0.017278612 -0.001132401 0.011649358 0.015318549 0.012513501 -0.006105140 0.005883584 0.002426934 -0.003898854 -0.000789801 -0.006698844 -0.002656060 -0.003885167 -0.001395388 0.003881783 0.007375951 -0.001200566 -0.003247053 0.000431506 -0.005768052 -0.001162214 -0.005956986 0.000478991 0.001827645 0.007409939 0.001799121 -0.002153738 0.000641198 0.011324526 0.008932368 -0.005886227 0.003505018 0.002048618 0.001812993 0.005187232 -0.000128800 -0.005106119 -0.002969738 0.001050407 0.000901269 0.002999614 0.002848004 0.005972710 0.001952556 -0.002514538 -0.000180955 0.006506858 0.000449972 -0.000011374 -0.008508657 -0.004698483 0.003707824 -0.009855180 0.004355081 0.054892914 0.014558790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1250.82906966362 -1250.82908626203 -0.000016598416 -1250.82908531910 0.000000942931 -1250.82908636896 -0.000001049860 -1250.82908641699 -0.000000048032 -1250.82908645311 -0.000000036113 -1250.82908645631 -0.000000003205 -1250.82908645696 -0.000000000651 -1250.82908645701 -0.000000000048 -1250.82908645703 -0.000000000017 -1250.82908646 10 1.245174600540e+03 -7.522494207055e+03 2.725448589520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 498073600 MDV= 497897867 LenX= 497897867 LenY= 497812162 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810961 -18.809248 -18.800156 -18.800024 -18.787759 -14.222553 -14.212611 -14.060921 -14.053379 -10.013772 -9.997201 -9.985383 -9.968685 -9.961549 -9.961233 -9.959398 -9.952752 -9.947474 -9.943560 -9.942410 -9.930419 -9.915129 -9.914673 -9.913882 -9.907024 -9.904528 -1.117494 -1.108958 -0.963179 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0.87273 0.16139 0.19331 0.12779 1.17430 0.81379 0.74634 0.50204 0.90026 0.90783 0.81518 -0.11498 -0.08756 0.19811 1.17434 0.81421 0.73399 0.64291 0.90166 0.82997 0.89813 0.17058 0.11777 0.15334 1.17429 0.81397 0.75624 0.31900 0.87071 0.88237 0.84991 -0.00018 -0.08489 0.19523 1.17434 0.81417 0.75074 0.52327 0.88696 0.87708 0.83513 0.11670 0.19716 0.25751 1.17425 0.81397 0.73831 0.56454 0.92558 0.89757 0.82948 0.17739 0.12621 0.29646 1.17433 0.81415 0.74640 0.52806 0.92935 0.90379 0.79821 0.16232 0.01083 0.25136 1.17441 0.81395 0.76985 0.33414 0.84242 0.85039 0.87374 0.00347 -0.00497 0.00926 1.17446 0.81397 0.77205 0.32863 0.85445 0.85214 0.82248 -0.10587 0.00021 0.18222 1.17435 0.81412 0.74892 0.55857 0.88539 0.94355 0.79395 0.05618 0.13225 0.23638 1.17427 0.81394 0.75313 0.38479 0.90544 0.88201 0.81261 -0.04173 0.00659 0.04087 1.17430 0.81407 0.74747 0.54218 0.89319 0.88561 0.86215 0.07163 0.18930 0.10641 1.17436 0.81392 0.75448 0.62107 0.87127 0.88589 0.86339 0.18866 0.17351 0.18433 1.17440 0.81396 0.75643 0.58986 0.88415 0.83978 0.88294 0.15923 0.14807 0.17139 1.17431 0.81401 0.76110 0.36473 0.80215 0.89381 0.90240 0.00050 -0.06661 -0.08796 1.17434 0.81429 0.74729 0.69379 0.71805 0.96955 0.94839 0.07256 0.22422 0.17793 0.51291 0.25124 0.51119 0.26684 0.51336 0.24039 0.51462 0.26306 0.51484 0.21683 0.49349 0.19831 0.51583 0.24174 0.46626 0.17517 0.51451 0.25402 0.51109 0.23694 0.51467 0.22533 0.49596 0.16527 0.50535 0.20222 0.51256 0.23820 0.51200 0.27220 0.51338 0.26055 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 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 H H H H H H H H H H H H H H H H -0.265621 -0.192012 -0.250522 -0.215964 -0.208807 -0.399335 -0.346255 0.020531 0.014827 0.378980 -0.567724 0.144688 -0.436880 0.223331 -0.433056 -0.543756 -0.318812 0.333332 0.305260 -0.343658 0.268066 -0.286298 -0.530879 -0.420227 0.441554 -0.540425 0.235856 0.221973 0.246249 0.222323 0.268335 0.308204 0.242435 0.358564 0.231467 0.251973 0.259995 0.338764 0.292432 0.249235 0.215793 0.226065 0.00000 -2.84614538e+00 -2.72297376e+00 -6.22877795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2342 -6.9211 -1.5832 10.1362 -158.7415 -140.0489 -165.8712 1.3738 0.0682 -2.8341 -3.8544 14.8383 -10.9840 1.3738 0.0682 -2.8341 -420.1354 -41.8954 -16.3076 -22.9193 -58.3028 86.2267 -2.7003 -15.0552 -7.5755 -6.4619 -8508.5186 -2711.1333 -1579.2978 -103.4049 214.8973 80.7359 38.5722 -21.1588 -31.7817 -1774.4331 -1819.5820 -724.7337 14.4875 -62.1701 -7.8627 0 -1250.8290865 5.989E-9 2.12E-5 -2.8656177,11.0319313,-8.1663136,1.0213547,0.0506695,-2.1071059 C01 [X(C17H16N4O5)] -2.8461454 -2.7229738 -0.6228778 @ -0.000001357 0.000034533 -0.000027375 0.000035235 0.000034200 -0.000001968 0.000057961 0.000023520 -0.000016917 0.000009634 -0.000019017 -0.000038049 0.000009655 0.000013360 0.000000006 -0.000018743 0.000001614 -0.000013766 0.000022849 -0.000002818 0.000031630 -0.000109917 -0.000023193 0.000038359 -0.000003559 -0.000012990 -0.000004934 0.000017659 0.000025798 -0.000041011 -0.000004675 -0.000023210 -0.000004591 0.000006718 -0.000010930 0.000040385 -0.000014041 -0.000001123 0.000002226 -0.000012624 0.000010171 0.000011024 -0.000019310 -0.000018024 0.000056681 0.000006291 -0.000001805 -0.000000990 0.000012416 0.000012464 0.000008546 -0.000042463 0.000007842 0.000032347 0.000020780 -0.000028238 0.000012276 -0.000032926 0.000013938 0.000005903 0.000049043 -0.000014912 -0.000058654 0.000032096 -0.000018465 -0.000031219 0.000009616 0.000026986 0.000015027 -0.000020991 -0.000028563 -0.000003470 -0.000009285 -0.000012705 -0.000008629 0.000007033 -0.000004235 -0.000001282 -0.000003584 -0.000001115 -0.000001250 -0.000009380 -0.000000440 0.000009702 0.000000249 -0.000001122 0.000016643 -0.000005529 0.000001870 0.000007160 0.000003954 -0.000002672 0.000013417 -0.000003817 0.000010678 0.000007785 0.000008228 0.000002741 -0.000007801 0.000003291 0.000007955 -0.000012572 -0.000002295 0.000007522 0.000007495 0.000010624 0.000009194 -0.000005807 -0.000012023 0.000004768 0.000000419 0.000002672 -0.000003174 -0.000010570 0.000002678 0.000006827 -0.000007680 -0.000005274 0.000000932 -0.000002985 -0.000007029 -0.000016700 -0.000011968 0.000010139 -0.000011460 -0.000003542 340.20569999999975 AuxInfo=1/0/N:26,24,20,22,17,11,13,23,16,15,10,25,19,12,14,18,21,7,6,9,8,4,5,2,3,1/E:(22,23)(24,25)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1/rA:42OO1O1O1O1NNNNC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;;s10;s10;s7s11;s6s12;s6s10;s12;s14;s7;s1s16;s17s19;s8s18;s18;s21;s22;s9s23s24;s1;s11;s11;s13;s13;s15;s6;s16;s7;s17;s20;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000176102 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H16N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.20569999999975 0 1 AuxInfo=1/0/N:26,24,20,22,17,11,13,23,16,15,10,25,19,12,14,18,21,7,6,9,8,4,5,2,3,1/E:(22,23)(24,25)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1/rA:42OO1O1O1O1NNNNC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;;s10;s10;s7s11;s6s12;s6s10;s12;s14;s7;s1s16;s17s19;s8s18;s18;s21;s22;s9s23s24;s1;s11;s11;s13;s13;s15;s6;s16;s7;s17;s20;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17389.inp" -scrdir="/scratch/" chk=000176102-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000176102 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000026 0.030206 0.008533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2301.0419743235 292 688 292 93 93 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 42 42 42 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 0 340.20569999999975 AuxInfo=1/0/N:26,24,20,22,17,11,13,23,16,15,10,25,19,12,14,18,21,7,6,9,8,4,5,2,3,1/E:(22,23)(24,25)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1/rA:42OO1O1O1O1NNNNC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;;s10;s10;s7s11;s6s12;s6s10;s12;s14;s7;s1s16;s17s19;s8s18;s18;s21;s22;s9s23s24;s1;s11;s11;s13;s13;s15;s6;s16;s7;s17;s20;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.063205 0.000000 5.089864 2.276256 0.000000 7.503414 6.262515 7.176734 0.000000 6.816227 4.782315 6.311154 2.286661 0.000000 5.583429 7.599136 5.753230 10.452537 10.455942 0.000000 5.531807 4.248353 2.627423 6.391946 6.416857 5.005452 0.000000 4.851267 1.288466 1.312252 6.063129 5.029120 6.614139 2.962903 0.000000 6.687360 5.009411 6.103371 1.295938 1.293184 9.825877 5.694402 4.919581 0.000000 5.117792 6.486666 4.723104 8.394948 8.656569 2.286747 3.141396 5.334957 7.876311 0.000000 5.803450 6.477847 4.825858 7.470779 8.023226 3.744642 2.544817 5.241925 7.093871 1.508423 0.000000 3.760427 5.882685 4.392738 8.261942 8.243588 2.287220 3.520371 4.902946 7.623046 1.454879 2.659587 0.000000 6.333297 5.714666 3.958647 7.131961 7.531474 4.600265 1.469380 4.428044 6.648366 2.577668 1.562446 3.534825 0.000000 4.197672 6.689340 5.122993 9.638375 9.483200 1.401848 4.689401 5.819292 8.949254 2.327983 3.799751 1.436692 4.646561 0.000000 6.022610 7.491848 5.543835 9.783679 10.013044 1.397930 4.214835 6.363142 9.254557 1.399485 2.588279 2.289063 3.489847 2.281048 0.000000 2.495538 5.088554 4.118914 7.291781 7.118582 3.630588 3.598453 4.274062 6.597794 2.644355 3.357980 1.425059 4.046763 2.471235 3.698437 0.000000 3.686827 6.821950 5.569977 10.147142 9.758326 2.557172 5.674295 6.179281 9.380761 3.681636 5.095000 2.494656 5.874699 1.413856 3.668446 2.889095 0.000000 5.294094 3.710009 2.867182 5.057791 5.077537 6.022398 1.364574 2.553607 4.329867 4.058571 3.332240 4.175030 2.519240 5.475681 5.304107 3.788277 6.294381 0.000000 1.407817 5.245901 4.640909 7.941047 7.471536 4.176771 4.786454 4.732527 7.160456 3.851417 4.743960 2.431775 5.387356 2.796289 4.649583 1.409516 2.464443 4.874428 0.000000 2.376807 6.142806 5.338342 9.366652 8.825414 3.766531 5.696957 5.679486 8.561663 4.255915 5.459558 2.831426 6.166473 2.410941 4.641238 2.478881 1.402031 6.023712 1.430540 0.000000 4.942928 2.376167 2.389577 4.794115 4.183054 6.753008 2.469612 1.464533 3.770822 5.059310 4.617676 4.810811 3.853153 5.992464 6.275832 4.108482 6.533064 1.454115 4.842653 6.019361 0.000000 5.916383 4.834732 4.301271 4.162920 4.805315 6.765631 2.448506 3.828519 3.771280 4.584535 3.513019 4.861334 2.969641 6.267592 5.896766 4.434133 7.151419 1.442280 5.593557 6.848084 2.459375 0.000000 5.287480 2.722415 3.637034 3.635397 2.773227 7.955552 3.752995 2.442519 2.478773 6.202634 5.667049 5.869156 5.019258 7.091863 7.493685 4.944104 7.518105 2.500395 5.521868 6.810262 1.410257 2.831939 0.000000 6.203938 5.008557 5.088002 2.772814 3.660781 7.951358 3.722149 4.289479 2.499100 5.806861 4.794319 5.897887 4.360098 7.312771 7.163375 5.208402 8.050015 2.478849 6.183747 7.544104 2.826549 1.390545 2.457377 0.000000 5.902329 4.122360 4.812159 2.367516 2.374016 8.479177 4.224773 3.736455 1.469677 6.510672 5.730498 6.333219 5.212114 7.673509 7.870484 5.424697 8.207736 2.860217 6.141936 7.518075 2.426826 2.432088 1.399973 1.423105 0.000000 1.461545 4.576816 4.994236 6.102455 5.446099 6.430227 5.241645 4.413082 5.312441 5.451461 5.763134 4.311972 6.151456 5.124193 6.585511 2.889067 4.912822 4.659118 2.453514 3.722602 4.189267 5.066217 4.212971 5.086225 4.668861 0.000000 5.390894 6.377095 5.061921 6.630616 7.323000 4.399840 2.793495 5.208800 6.344150 2.157945 1.107233 2.857489 2.190158 4.174863 3.414165 3.124475 5.322365 3.114924 4.514064 5.440900 4.360302 2.964395 5.194145 4.080382 5.070788 5.152653 0.000000 6.791069 7.532524 5.823588 8.117040 8.880093 4.083966 3.449003 6.278734 7.871243 2.155852 1.107462 3.497269 2.157474 4.439516 2.759822 4.338100 5.800683 4.246137 5.696128 6.310713 5.607998 4.213326 6.615368 5.468004 6.548846 6.767942 1.773859 0.000000 6.918311 6.098601 4.081850 8.137573 8.416070 4.380636 2.079231 4.823807 7.597047 2.779106 2.183400 3.841420 1.103510 4.679088 3.268783 4.603496 5.943954 3.350552 5.860625 6.431686 4.533262 3.990228 5.806036 5.374376 6.143637 6.905782 3.092734 2.521375 0.000000 7.150608 6.230112 4.674027 6.811343 7.468664 5.597781 2.117728 4.968606 6.479951 3.512427 2.199557 4.528083 1.107026 5.690322 4.391991 4.934603 6.930452 2.756870 6.302829 7.174583 4.170478 2.752966 5.157221 4.079547 5.112698 6.795107 2.558526 2.418805 1.779154 0.000000 7.105774 8.304908 6.253753 10.428648 10.782229 2.170765 4.750243 7.129968 9.961710 2.252450 2.993876 3.358447 3.768714 3.308764 1.089092 4.748854 4.652276 5.920457 5.737257 5.700939 7.004167 6.427349 8.245592 7.744961 8.560182 7.625385 3.935164 2.779270 3.348142 4.511529 0.000000 6.319468 8.395632 6.515942 11.466827 11.431923 1.017265 5.923871 7.453335 10.826362 3.264204 4.674676 3.270577 5.482931 2.156539 2.154318 4.558658 2.919337 6.989179 4.932729 4.276993 7.689307 7.762656 8.913492 8.961650 9.477004 7.280239 5.373866 4.894343 5.136274 6.463075 2.553194 0.000000 2.789311 4.744569 4.010061 6.219403 6.179972 4.479745 3.174014 3.893089 5.574331 2.980107 3.176980 2.192691 3.730382 3.467934 4.259028 1.093879 3.982938 3.031371 2.188299 3.475105 3.394570 3.482930 4.086884 4.152481 4.410264 2.590355 2.663489 4.192516 4.501166 4.448854 5.222902 5.458612 0.000000 5.356968 3.776400 1.792918 7.038595 6.752294 4.773837 1.034210 2.517922 6.199497 3.312729 3.156251 3.464981 2.178818 4.416587 4.202736 3.582530 5.280947 2.024387 4.580145 5.332970 2.585909 3.345248 3.989088 4.502098 4.750045 5.251586 3.551614 4.087930 2.351550 2.984850 4.797005 5.623330 3.399919 0.000000 4.549136 7.660541 6.380887 11.232924 10.789605 2.905190 6.625583 7.076581 10.449099 4.523578 5.996485 3.493300 6.769056 2.198117 4.220317 3.984336 1.095280 7.320075 3.458404 2.172377 7.537777 8.214074 8.545160 9.135680 9.278827 5.867629 6.307570 6.612481 6.718272 7.839219 5.075466 2.881110 5.078169 6.163606 0.000000 2.527602 6.539248 6.008138 9.930345 9.223913 4.711020 6.653343 6.271373 9.088116 5.349264 6.542224 3.924133 7.214106 3.418898 5.685236 3.446341 2.180531 6.890370 2.168444 1.093807 6.716679 7.726852 7.392967 8.314259 8.151652 3.986988 6.480379 7.399516 7.476856 8.217609 6.727216 5.088147 4.349389 6.237153 2.524176 0.000000 6.485067 5.821473 4.993338 4.805204 5.765309 6.592575 2.690368 4.729879 4.641735 4.321253 3.011922 4.883258 2.621203 6.281433 5.563150 4.708670 7.314094 2.190216 5.996413 7.175901 3.455182 1.092220 3.924077 2.144384 3.418812 5.746115 2.468932 3.475273 3.669003 2.142595 5.954665 7.571563 3.833308 3.709275 8.353828 8.127302 0.000000 5.437300 2.354260 3.935321 3.989503 2.456572 8.624093 4.636985 2.627545 2.704602 7.037241 6.637263 6.552832 5.984009 7.672647 8.290043 5.532535 7.932797 3.486409 5.874413 7.107154 2.171189 3.925226 1.093290 3.451634 2.173326 4.360443 6.189334 7.622851 6.698478 6.182847 9.088506 9.549043 4.772988 4.693651 8.916125 7.552724 5.017356 0.000000 6.943674 6.065481 6.168305 2.423948 3.978859 8.644799 4.617467 5.381445 2.694283 6.440434 5.313307 6.620514 5.018780 8.053828 7.786853 5.960825 8.826176 3.475867 6.953320 8.327861 3.919319 2.171929 3.434463 1.093234 2.173297 5.772205 4.503756 5.828672 6.060321 4.574057 8.306106 9.656705 4.884380 5.475559 9.916945 9.100122 2.491057 4.337919 0.000000 2.048063 4.923838 5.734917 6.247838 5.367687 7.437223 6.217853 5.023593 5.451605 6.546923 6.849724 5.376793 7.195257 6.095892 7.659713 3.961757 5.723372 5.528252 3.332343 4.423859 4.868350 5.882927 4.638265 5.697313 5.078041 1.099730 6.206120 7.849407 7.956067 7.801240 8.708186 8.248621 3.683774 6.198296 6.596154 4.443805 6.628814 4.558655 6.324708 0.000000 2.133562 5.297105 5.525566 5.727998 5.492532 6.416236 5.237307 4.952381 5.144329 5.229762 5.387931 4.239286 5.951955 5.194082 6.428626 2.870929 5.166760 4.611994 2.782067 4.111461 4.421932 4.727087 4.394363 4.702987 4.528216 1.108294 4.622313 6.305141 6.806994 6.497404 7.424284 7.308005 2.362692 5.448438 6.165364 4.510591 5.271807 4.739233 5.231857 1.804604 0.000000 2.130811 3.524686 4.043965 5.573935 4.762142 6.416185 4.462237 3.343813 4.641510 5.251848 5.423909 4.246639 5.542689 5.186551 6.444271 2.884127 5.145797 3.788814 2.774633 4.087242 3.140152 4.346740 3.205401 4.393269 3.858064 1.108138 4.885882 6.482978 6.284026 6.156894 7.448279 7.305609 2.409245 4.434748 6.138294 4.476465 5.150268 3.355655 5.213347 1.802795 1.810335 0.000000 C17H16N4O5 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 0 340.20569999999975 AuxInfo=1/0/N:26,24,20,22,17,11,13,23,16,15,10,25,19,12,14,18,21,7,6,9,8,4,5,2,3,1/E:(22,23)(24,25)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1/rA:42OO1O1O1O1NNNNC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;;s10;s10;s7s11;s6s12;s6s10;s12;s14;s7;s1s16;s17s19;s8s18;s18;s21;s22;s9s23s24;s1;s11;s11;s13;s13;s15;s6;s16;s7;s17;s20;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3174765 0.1295728 0.1154159 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= 17766 NPrTT= 92400 LenC2= 15188 LenP2D= 47536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.05D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 285 285 285 285 285 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1250.20237398516 -1250.27762685043 -0.075252865267 -1237.51304281704 12.764584033393 -1249.98259654435 -12.469553727316 -1249.10383760858 0.878758935771 -1250.78861823478 -1.684780626197 -1250.53258396859 0.256034266189 -1250.80565321806 -0.273069249468 -1250.82417251318 -0.018519295125 -1250.82665412573 -0.002481612547 -1250.82882681979 -0.002172694064 -1250.82910621747 -0.000279397680 -1250.82912874588 -0.000022528407 -1250.82906476144 0.000063984436 -1250.82906118432 0.000003577121 -1250.82905523302 0.000005951300 -1250.82906673071 -0.000011497688 -1250.82907198812 -0.000005257412 -1250.82907285681 -0.000000868684 -1250.82907290347 -0.000000046659 -1250.82907290883 -0.000000005368 -1250.82907290902 -0.000000000186 -1250.82907290912 -0.000000000101 -1250.82907290900 0.000000000118 -1250.82907291 24 1.245174692360e+03 -7.522494410685e+03 2.725448671093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652468 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= 750000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.25D+03 2.19D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 6.69D+02 6.86D+00. 126 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.72D+00 1.26D-01. 126 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.62D-03 4.83D-03. 108 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 5.10D-07 6.15D-05. 21 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 4.28D-11 6.87D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.21D-14 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 636 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.404 50.318 253.362 -49.368 28.426 174.794 715.894 191.108 616.750 -160.037 123.421 410.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8520.500S 2017-09-21T01:28:13.000+02:00 -18.81096 -18.80924 -18.80015 -18.80002 -18.78776 -14.22255 -14.21261 -14.06092 -14.05338 -10.01377 -9.99720 -9.98538 -9.96868 -9.96155 -9.96124 -9.95939 -9.95275 -9.94747 -9.94356 -9.94241 -9.93042 -9.91513 -9.91468 -9.91388 -9.90703 -9.90453 -1.11749 -1.10896 -0.96318 -0.96220 -0.95352 -0.90995 -0.90667 -0.83605 -0.77791 -0.77099 -0.75239 -0.73932 -0.70561 -0.68279 -0.67274 -0.66754 -0.64922 -0.63412 -0.61503 -0.58095 -0.56417 -0.55881 -0.54538 -0.52508 -0.51265 -0.50341 -0.49888 -0.48711 -0.48096 -0.47855 -0.47011 -0.46632 -0.46145 -0.44833 -0.44433 -0.43955 -0.42495 -0.42015 -0.41560 -0.40948 -0.40707 -0.40159 -0.40080 -0.38843 -0.38221 -0.36998 -0.36596 -0.36247 -0.35742 -0.34717 -0.33487 -0.32299 -0.31504 -0.31164 -0.28452 -0.27852 -0.27688 -0.27023 -0.26724 -0.26014 -0.25878 -0.25263 -0.25102 -0.23941 -0.22770 -0.19183 -0.18126 -0.14958 -0.13716 -0.07170 -0.05217 -0.04792 -0.00866 0.00773 0.03001 0.03819 0.04704 0.05760 0.06142 0.06738 0.06844 0.07721 0.08134 0.09098 0.09441 0.10607 0.11221 0.11650 0.12013 0.12080 0.13020 0.13557 0.13900 0.14395 0.14601 0.15096 0.15562 0.16153 0.16289 0.16936 0.17586 0.18308 0.18637 0.19623 0.20480 0.21122 0.21139 0.22121 0.22865 0.23100 0.24043 0.24531 0.24762 0.25469 0.26059 0.26876 0.27414 0.27933 0.28684 0.28964 0.29492 0.29634 0.30433 0.30920 0.31418 0.31883 0.32400 0.33397 0.34411 0.34622 0.34793 0.35288 0.35727 0.36007 0.36383 0.36822 0.37091 0.37296 0.38196 0.38520 0.39354 0.39959 0.40825 0.40968 0.41383 0.42245 0.42777 0.43243 0.44310 0.44786 0.45646 0.46346 0.47129 0.47823 0.48912 0.49728 0.50952 0.51431 0.52318 0.52987 0.53279 0.54730 0.54788 0.55849 0.56085 0.56878 0.57604 0.58355 0.59085 0.59983 0.61125 0.61380 0.63072 0.64021 0.65791 0.66528 0.67464 0.67483 0.68367 0.68844 0.70353 0.71223 0.71563 0.72983 0.73725 0.75453 0.77647 0.77877 0.79135 0.80839 0.81411 0.81895 0.83642 0.84153 0.85740 0.87083 0.88767 0.89372 0.89906 0.92828 0.93992 0.94201 0.95774 0.96277 0.97355 0.99476 1.01668 1.02008 1.03490 1.06163 1.06660 1.08319 1.09287 1.10687 1.11511 1.12548 1.13784 1.14960 1.16070 1.16891 1.19192 1.21608 1.24064 1.25552 1.26623 1.28697 1.31849 1.34372 1.35886 1.37981 1.42272 1.43730 1.45142 1.48316 1.53066 1.57199 1.59326 1.72701 1.77077 1.80649 22.22498 22.29818 22.50077 22.52306 22.52888 22.54316 22.55369 22.56623 22.58839 22.62303 22.63699 22.66010 22.67648 22.71573 22.73113 22.74306 22.80418 31.33050 31.36018 31.48702 31.51127 41.44565 41.45068 41.53969 41.56506 41.56762 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 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 H H H H H H H H H H H H H H H H -0.265627 -0.192018 -0.250538 -0.215968 -0.208818 -0.399335 -0.346252 0.020534 0.014827 0.378922 -0.567678 0.144635 -0.436887 0.223330 -0.433042 -0.543703 -0.318810 0.333273 0.305298 -0.343658 0.268058 -0.286233 -0.530856 -0.420242 0.441581 -0.540437 0.235846 0.221966 0.246247 0.222322 0.268337 0.308201 0.242420 0.358572 0.231469 0.251975 0.259989 0.338764 0.292432 0.249239 0.215795 0.226070 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 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 -0.265627 -0.192018 -0.250538 -0.215968 -0.208818 -0.091134 0.012320 0.020534 0.014827 0.378922 -0.109866 0.144635 0.031682 0.223330 -0.164705 -0.301283 -0.087341 0.333273 0.305298 -0.091683 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191.1381 234.1223 237.4566 257.4925 276.1254 310.5747 325.1087 335.5011 371.2200 383.3604 384.7773 423.5385 428.0023 437.1146 471.1464 483.3396 500.0356 507.7512 512.4965 521.8092 558.0289 598.8103 608.7774 628.4748 644.2449 652.4857 664.6065 671.4894 704.2073 728.6729 740.3470 751.9643 756.7428 765.9653 793.7146 800.9843 808.0312 808.3348 826.5432 845.5874 864.6000 892.5598 906.5350 925.2595 940.0221 970.9858 991.7456 994.6322 1017.6126 1046.9726 1057.7484 1082.7544 1099.9868 1109.8769 1112.8360 1136.2917 1148.7655 1155.1484 1169.0254 1178.4080 1199.9966 1212.4533 1242.9439 1247.2042 1252.9560 1262.7309 1302.0200 1308.5667 1312.4509 1330.2549 1343.8638 1351.7071 1362.8230 1387.1957 1397.1558 1423.6938 1437.4063 1454.8023 1460.2296 1463.4797 1465.3352 1474.6205 1479.7415 1481.2367 1492.5456 1532.6429 1554.7542 1582.5046 1593.8707 1629.5417 1634.2086 2952.8515 2982.5510 2997.8198 3037.4046 3039.1028 3074.3230 3124.8126 3139.4511 3155.4700 3170.2640 3173.9608 3184.5067 3188.9257 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