Gaussian 09 GINC-KIMIK2028 CBGUSER 000267075 EM64L-G09RevD.01 3-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 395.2041609999997 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,27,26,29,12,13,28,25,14,10,9,6,7,8,11,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(21,22)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,25.1,26.1,27.1,28.1,29.4/rA:46P4O1O1O1O1NNNNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;s4s5;s6;s7;s3s8s9;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s9s10;s25;s26;s11s27;s10s28;s6;s7;s8;s15;s16;s17;s18;s9;s19;s20;s21;s22;s23;s24;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18911.inp" -scrdir="/scratch/" chk=000267075.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267075 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 31 16 16 16 16 14 14 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 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 3 4 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 29 2 6 7 8 14 11 11 12 30 13 31 14 32 14 25 37 25 29 28 15 17 16 18 19 33 20 34 21 35 22 36 23 38 24 39 23 40 24 41 42 43 26 27 44 28 45 29 46 1.4759 1.7366 1.7285 1.7988 1.2338 1.2193 1.2195 1.4305 1.042 1.4244 1.0409 1.3732 1.046 1.442 1.3977 1.034 1.381 1.3481 1.4651 1.4112 1.4084 1.4134 1.4077 1.3953 1.0867 1.3943 1.0863 1.3949 1.0955 1.3953 1.0955 1.3978 1.0898 1.3982 1.09 1.3992 1.0907 1.3986 1.0909 1.0868 1.0864 1.4247 1.3845 1.0887 1.411 1.0984 1.4126 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 6 6 7 1 1 12 1 1 13 1 1 14 14 14 25 25 4 4 5 6 6 15 7 7 16 3 3 8 12 12 19 13 13 20 12 12 21 13 13 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 9 9 10 25 25 27 26 26 28 11 11 27 10 10 28 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 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 6 7 8 7 8 8 12 30 30 13 31 31 14 32 32 25 37 37 29 5 28 28 15 17 17 16 18 18 8 9 9 19 33 33 20 34 34 21 35 35 22 36 36 23 38 38 24 39 39 23 40 40 24 41 41 21 42 42 22 43 43 10 26 26 27 44 44 28 45 45 27 29 29 28 46 46 117.9741 119.1304 108.3419 102.9016 103.7145 102.7861 121.0488 118.2705 114.3258 125.0053 119.3992 115.5815 117.4818 120.7547 121.7532 129.6524 113.1274 117.2202 118.6151 125.2774 117.4786 117.244 117.8291 121.9826 120.1279 116.7366 123.1787 120.0839 121.6385 115.1506 123.2101 119.569 120.5997 119.8295 119.5568 120.6316 119.8115 119.2314 121.5438 119.2217 119.1973 121.9527 118.85 120.5392 119.5374 119.9233 120.6106 119.4994 119.89 120.9332 119.2567 119.8097 121.0537 119.148 119.7983 119.5976 120.2442 120.1579 119.4977 120.2677 120.2346 118.5871 119.3601 122.0528 118.6461 120.913 120.441 119.2551 121.3323 119.4126 120.3507 120.1735 119.4758 121.9552 116.9957 121.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2 2 7 7 8 8 2 2 6 6 8 8 2 2 6 6 7 7 1 1 30 30 1 1 31 31 1 1 32 32 25 25 37 37 14 14 37 37 29 29 25 25 4 4 5 5 6 6 17 17 6 6 15 15 7 7 18 18 7 7 16 16 12 12 33 33 13 13 34 34 12 12 35 35 13 13 36 36 15 15 38 38 16 16 39 39 17 17 40 40 18 18 41 41 9 9 10 10 25 25 44 44 26 26 45 45 11 11 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 25 25 25 25 25 25 29 29 28 28 28 28 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 12 30 12 30 12 30 13 31 13 31 13 31 14 32 14 32 14 32 15 17 15 17 16 18 16 18 3 9 3 9 3 8 3 8 10 26 10 26 9 26 28 46 27 29 27 29 19 33 19 33 21 35 21 35 20 34 20 34 22 36 22 36 23 38 23 38 24 39 24 39 23 40 23 40 24 41 24 41 21 42 21 42 22 43 22 43 19 42 19 42 20 43 20 43 27 44 27 44 28 45 28 45 11 29 11 29 10 46 10 46 -36.6157 172.9623 -170.0196 39.5583 83.146 -67.2761 -5.4858 175.9379 127.245 -51.3313 -125.2138 56.2099 -179.4462 -0.5905 54.426 -126.7183 -52.4952 126.3605 -148.4532 34.3738 3.0515 -174.1216 -177.5735 2.738 1.0514 -178.6371 -0.2576 -179.9189 -179.1011 1.2375 179.8017 -0.5169 -0.2315 179.45 -0.2314 179.8136 179.8029 -0.1521 -179.9959 -0.0421 0.014 -179.9895 -0.0046 179.992 179.9967 -0.0068 -176.9954 2.5146 0.2323 179.7423 177.205 -2.1565 0.0956 -179.266 -179.7572 0.358 -0.0586 -179.9434 179.7696 -0.2059 0.0911 -179.8843 -0.4825 179.6398 -179.9963 0.1259 0.0114 -179.9519 179.8972 -0.0662 -0.1791 -179.9573 179.1975 -0.5807 -0.0778 179.9372 179.8984 -0.0866 0.4013 -179.7871 -179.7214 0.0902 0.0025 -179.9571 179.9657 0.0062 -0.0665 -179.8783 179.7105 -0.1013 0.0313 179.9908 -179.9838 -0.0243 179.9954 -0.021 0.0419 -179.9744 -0.0132 179.9835 -179.9969 -0.0003 179.9832 -0.0133 -0.0135 179.9899 -179.983 0.0206 0.0135 -179.9828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 244 276 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 46 46 46 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= 22578 NPrTT= 116099 LenC2= 17435 LenP2D= 51847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.18D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00232 0.00333 0.00480 0.00818 0.00853 0.01204 0.01316 0.01430 0.01455 0.01526 0.01604 0.01794 0.01837 0.01863 0.01936 0.01963 0.01972 0.01999 0.02036 0.02040 0.02050 0.02080 0.02082 0.02107 0.02108 0.02111 0.02120 0.02123 0.02129 0.02133 0.02134 0.02136 0.02141 0.02143 0.02170 0.02327 0.02620 0.04702 0.07586 0.07761 0.09099 0.09338 0.09890 0.11857 0.14622 0.15913 0.15982 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16022 0.16027 0.16081 0.16260 0.16427 0.18645 0.21096 0.21931 0.22001 0.22005 0.22020 0.22202 0.22634 0.22826 0.23132 0.23511 0.23749 0.23892 0.24732 0.24849 0.25006 0.25033 0.25389 0.25637 0.27007 0.29356 0.31301 0.33016 0.33145 0.33788 0.34111 0.34189 0.34425 0.34715 0.34728 0.34821 0.34844 0.34975 0.35187 0.35192 0.35238 0.35242 0.36631 0.39431 0.39640 0.40085 0.40755 0.40930 0.41056 0.41286 0.41575 0.41611 0.42181 0.42358 0.42670 0.43043 0.44032 0.44573 0.45161 0.45345 0.45759 0.45954 0.46023 0.46466 0.46740 0.47322 0.48542 0.49428 0.52970 0.53984 0.57777 0.69938 0.88651 0.91790 0.95511 RFO step: Lambda=-1.05824274D-08. 1 2 0.00084263 0.00000031 0.00000014 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.00850 3.29259 3.26307 3.38716 2.40686 2.44350 2.44078 2.69109 1.93456 2.68686 1.95666 2.59217 1.99546 2.70205 2.63145 1.93413 2.59558 2.56129 2.78184 2.68585 2.68557 2.68538 2.68470 2.66563 2.07390 2.66573 2.07247 2.66705 2.06919 2.66611 2.07037 2.67232 2.07097 2.67256 2.07111 2.67261 2.07115 2.67248 2.07078 2.06917 2.06910 2.70110 2.64212 2.06789 2.67891 2.06538 2.66413 2.06534 1.98566 2.13900 1.87902 1.77111 1.89543 1.77327 2.23416 2.00212 2.04216 2.19928 1.99978 2.08409 2.22686 2.06038 1.99586 2.26729 1.95441 2.06136 2.08024 2.17347 2.05217 2.05754 2.06590 2.13013 2.08714 2.06476 2.13041 2.08802 2.20871 2.05204 2.02233 2.09749 2.09154 2.09416 2.09449 2.09003 2.09866 2.08593 2.09020 2.10636 2.08812 2.09887 2.09582 2.10269 2.08333 2.09714 2.10500 2.08192 2.09627 2.11373 2.07679 2.09254 2.11141 2.07759 2.09415 2.07926 2.10119 2.10271 2.07929 2.10159 2.10229 2.05825 2.09644 2.12848 2.07257 2.10368 2.10694 2.06869 2.12888 2.08561 2.09311 2.09496 2.09511 2.12127 2.05250 2.10942 -0.72217 2.52808 -3.05366 0.19659 1.36990 -1.66304 -0.80674 2.34330 1.42974 -1.70341 -2.89940 0.25064 -2.65135 0.50583 1.47452 -1.65148 -0.38362 2.77356 -2.84736 0.29873 0.18343 -2.95366 -3.02961 0.11031 0.10317 -3.04009 0.06185 -3.09587 -3.09484 0.03062 3.12012 -0.00685 -0.00378 -3.13075 -0.00522 3.13975 3.11777 -0.02044 -3.13914 -0.00099 0.00097 3.14109 0.00198 -3.13938 -3.13947 0.00235 -3.13489 0.00772 0.00231 -3.13826 -3.13544 0.04588 0.01070 -3.09116 3.13674 -0.00471 -0.00323 3.13851 -3.13188 0.03896 0.00802 -3.10432 -0.01432 3.13455 3.12625 -0.00806 -0.00453 3.13945 3.13692 -0.00228 -0.01202 -3.13632 3.08947 -0.03484 -0.00520 -3.13837 3.10720 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-0.00005 0.00001 -0.00006 -0.00001 0.00002 -0.00002 -0.00004 -0.00007 0.00001 -0.00005 0.00005 -0.00001 0.00002 0.00007 0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00016 -0.00009 0.00020 0.00000 -0.00005 -0.00013 0.00013 0.00003 -0.00003 0.00000 0.00009 -0.00015 0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00054 -0.00006 -0.00057 -0.00009 -0.00059 -0.00011 0.00011 0.00028 0.00009 0.00026 0.00027 0.00044 -0.00028 -0.00054 -0.00031 -0.00057 -0.00027 -0.00053 0.00041 0.00042 -0.00009 -0.00008 0.00039 0.00047 0.00021 0.00030 -0.00028 -0.00025 -0.00003 -0.00001 0.00011 0.00009 0.00007 0.00005 -0.00008 0.00000 -0.00004 0.00005 0.00006 -0.00004 0.00003 0.00001 0.00007 0.00007 0.00013 0.00013 -0.00002 -0.00003 -0.00003 -0.00004 0.00004 0.00007 0.00005 0.00009 0.00009 0.00006 0.00001 -0.00002 -0.00008 -0.00006 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00007 -0.00004 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00007 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 3.00852 3.29267 3.26311 3.38713 2.40683 2.44351 2.44078 2.69107 1.93457 2.68684 1.95664 2.59217 1.99542 2.70204 2.63147 1.93413 2.59557 2.56130 2.78182 2.68584 2.68558 2.68539 2.68470 2.66563 2.07389 2.66572 2.07247 2.66704 2.06920 2.66611 2.07037 2.67232 2.07097 2.67256 2.07111 2.67262 2.07115 2.67248 2.07078 2.06916 2.06910 2.70110 2.64213 2.06789 2.67891 2.06538 2.66413 2.06534 1.98566 2.13909 1.87887 1.77102 1.89563 1.77327 2.23411 2.00199 2.04230 2.19931 1.99975 2.08409 2.22695 2.06022 1.99592 2.26728 1.95443 2.06135 2.08022 2.17345 2.05218 2.05755 2.06597 2.13007 2.08714 2.06477 2.13041 2.08800 2.20868 2.05205 2.02235 2.09748 2.09154 2.09417 2.09449 2.09003 2.09866 2.08594 2.09020 2.10635 2.08813 2.09887 2.09581 2.10270 2.08332 2.09714 2.10500 2.08191 2.09627 2.11371 2.07680 2.09255 2.11141 2.07758 2.09416 2.07926 2.10117 2.10272 2.07928 2.10160 2.10229 2.05826 2.09643 2.12849 2.07257 2.10367 2.10694 2.06869 2.12888 2.08562 2.09312 2.09495 2.09512 2.12128 2.05249 2.10941 -0.72271 2.52803 -3.05423 0.19650 1.36930 -1.66315 -0.80662 2.34358 1.42983 -1.70316 -2.89912 0.25108 -2.65164 0.50529 1.47421 -1.65205 -0.38389 2.77304 -2.84695 0.29916 0.18334 -2.95374 -3.02922 0.11079 0.10338 -3.03980 0.06158 -3.09613 -3.09487 0.03061 3.12023 -0.00676 -0.00371 -3.13070 -0.00531 3.13976 3.11773 -0.02039 -3.13908 -0.00103 0.00101 3.14110 0.00205 -3.13931 -3.13934 0.00248 -3.13491 0.00769 0.00228 -3.13830 -3.13541 0.04595 0.01075 -3.09107 3.13683 -0.00465 -0.00322 3.13849 -3.13196 0.03891 0.00803 -3.10429 -0.01433 3.13456 3.12625 -0.00805 -0.00454 3.13944 3.13694 -0.00226 -0.01204 -3.13632 3.08940 -0.03488 -0.00521 -3.13837 3.10716 -0.02600 0.01308 -3.13697 -3.13586 -0.00272 0.00737 -3.14028 -3.13663 -0.00110 0.00016 -3.13297 3.12429 -0.00884 -0.00247 -3.13801 3.13061 -0.00492 3.13812 -0.00370 0.00014 3.14151 0.00075 -3.14148 -3.14062 0.00034 3.14105 -0.00078 0.00007 3.14143 3.14125 0.00121 -0.00011 -3.14015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.004174 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.014954e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 3 4 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 29 2 6 7 8 14 11 11 12 30 13 31 14 32 14 25 37 25 29 28 15 17 16 18 19 33 20 34 21 35 22 36 23 38 24 39 23 40 24 41 42 43 26 27 44 28 45 29 46 1.592 1.7424 1.7267 1.7924 1.2737 1.293 1.2916 1.4241 1.0237 1.4218 1.0354 1.3717 1.0559 1.4299 1.3925 1.0235 1.3735 1.3554 1.4721 1.4213 1.4211 1.421 1.4207 1.4106 1.0975 1.4106 1.0967 1.4113 1.095 1.4108 1.0956 1.4141 1.0959 1.4143 1.096 1.4143 1.096 1.4142 1.0958 1.095 1.0949 1.4294 1.3982 1.0943 1.4176 1.093 1.4098 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 6 6 7 1 1 12 1 1 13 1 1 14 14 14 25 25 4 4 5 6 6 15 7 7 16 3 3 8 12 12 19 13 13 20 12 12 21 13 13 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 9 9 10 25 25 27 26 26 28 11 11 27 10 10 28 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 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 6 7 8 7 8 8 12 30 30 13 31 31 14 32 32 25 37 37 29 5 28 28 15 17 17 16 18 18 8 9 9 19 33 33 20 34 34 21 35 35 22 36 36 23 38 38 24 39 39 23 40 40 24 41 41 21 42 42 22 43 43 10 26 26 27 44 44 28 45 45 27 29 29 28 46 46 113.77 122.5559 107.6601 101.4771 108.6002 101.601 128.008 114.7128 117.0074 126.0092 114.5792 119.4098 127.5897 118.0508 114.3542 129.906 111.9797 118.1071 119.1887 124.5306 117.5809 117.8885 118.3675 122.0476 119.5844 118.302 122.0634 119.6346 126.5495 117.5732 115.8712 120.1771 119.8365 119.9864 120.0054 119.7501 120.2445 119.5149 119.7597 120.6857 119.6407 120.2564 120.0817 120.4754 119.3658 120.1575 120.6077 119.285 120.1071 121.1075 118.9915 119.8936 120.975 119.0371 119.9862 119.1328 120.3891 120.4763 119.1344 120.4125 120.4522 117.9292 120.1174 121.9531 118.7496 120.5317 120.7187 118.5274 121.9757 119.4969 119.9266 120.0322 120.0412 121.54 117.5994 120.8606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2 2 7 7 8 8 2 2 6 6 8 8 2 2 6 6 7 7 1 1 30 30 1 1 31 31 1 1 32 32 25 25 37 37 14 14 37 37 29 29 25 25 4 4 5 5 6 6 17 17 6 6 15 15 7 7 18 18 7 7 16 16 12 12 33 33 13 13 34 34 12 12 35 35 13 13 36 36 15 15 38 38 16 16 39 39 17 17 40 40 18 18 41 41 9 9 10 10 25 25 44 44 26 26 45 45 11 11 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 25 25 25 25 25 25 29 29 28 28 28 28 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 12 30 12 30 12 30 13 31 13 31 13 31 14 32 14 32 14 32 15 17 15 17 16 18 16 18 3 9 3 9 3 8 3 8 10 26 10 26 9 26 28 46 27 29 27 29 19 33 19 33 21 35 21 35 20 34 20 34 22 36 22 36 23 38 23 38 24 39 24 39 23 40 23 40 24 41 24 41 21 42 21 42 22 43 22 43 19 42 19 42 20 43 20 43 27 44 27 44 28 45 28 45 11 29 11 29 10 46 10 -41.3773 144.8485 -174.9617 11.2641 78.4892 -95.285 -46.2225 134.2611 81.918 -97.5983 -166.1232 14.3604 -151.9113 28.9818 84.484 -94.6228 -21.9797 158.9135 -163.1418 17.1162 10.5099 -169.2321 -173.584 6.3204 5.9111 -174.1845 3.544 -177.3804 -177.3213 1.7543 178.7697 -0.3925 -0.2163 -179.3786 -0.2992 179.8947 178.6348 -1.1713 -179.8593 -0.0569 0.0557 179.9713 0.1135 -179.8732 -179.8787 0.1347 -179.6161 0.4423 0.1325 -179.8091 -179.6477 2.6288 0.6133 -177.1102 179.722 -0.2697 -0.1848 179.8235 -179.4434 2.2325 0.4597 -177.8644 -0.8208 179.5965 179.1208 -0.4619 -0.2593 179.8774 179.7324 -0.1309 -0.6884 -179.6979 177.0135 -1.996 -0.2978 -179.8152 178.0293 -1.4882 0.7481 -179.7364 -179.6725 -0.157 0.4218 -179.9249 -179.7161 -0.0628 0.0096 -179.5055 179.0102 -0.5048 -0.142 -179.7951 179.3709 -0.2822 179.8052 -0.2081 0.0071 179.9938 0.0427 -179.9939 -179.9439 0.0195 179.9692 -0.0442 0.0048 179.9914 179.9811 0.0684 -0.0055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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10.765686 12.099896 13.126746 12.929333 11.686133 6.518393 5.914805 8.863589 8.387236 4.352364 8.348311 4.351128 10.115622 10.440452 2.518303 10.441566 2.516831 11.356233 0.000000 6.716675 7.454166 4.800036 4.856439 5.773421 7.408197 7.181013 4.930505 2.696750 3.435028 4.668593 7.837087 8.552754 4.124081 8.430755 9.092623 8.037976 9.551627 9.154635 10.486776 8.782128 10.884194 9.319693 11.319361 2.197662 1.094281 2.171490 3.423222 3.884923 7.705929 6.537430 4.623759 8.539216 8.546496 7.884751 9.397491 2.425627 9.775509 11.016510 9.156982 11.684119 10.049646 12.394596 0.000000 8.043637 8.383909 6.925162 2.446410 3.990691 8.727736 8.897142 6.312053 4.621168 3.921866 2.709672 8.838970 10.281379 5.964781 9.471338 11.036827 8.657727 11.061680 9.902559 12.417014 9.117078 12.439193 9.733648 13.075054 3.442797 2.183536 1.092952 2.174844 3.435123 9.244713 8.452790 5.617697 9.820730 10.643707 8.433546 10.692883 4.748107 10.553557 13.062284 9.217473 13.100541 10.270476 14.156534 2.535957 0.000000 5.355122 5.034978 6.196875 4.008892 2.476308 6.064023 6.785519 4.232242 4.467967 2.098596 2.727980 5.892511 8.012854 4.923591 6.860568 9.175613 5.178720 8.297687 7.175454 10.416509 5.586954 9.657769 6.600823 10.644431 3.332814 3.883947 3.445551 2.182371 1.092929 6.925421 6.860883 3.177223 7.581596 9.216196 4.690803 7.601210 5.362856 8.086835 11.316040 5.420124 10.046107 7.161946 11.684259 4.977538 4.345065 0.000000 0.2107901 0.0777653 0.0640000 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= 309 309 309 309 309 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 116099 LenC2= 17523 LenP2D= 52030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.77D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 307 307 307 307 307 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1664.14512515310 -1664.29958572856 -0.154460575457 -1662.30883258600 1.990753142556 -1664.66982883722 -2.360996251215 -1664.85600200109 -0.186173163871 -1664.90571341041 -0.049711409321 -1664.92435097625 -0.018637565837 -1664.93716305033 -0.012812074080 -1664.93903202121 -0.001868970880 -1664.93919449906 -0.000162477858 -1664.93921225861 -0.000017759550 -1664.93921863713 -0.000006378514 -1664.93941119904 -0.000192561916 -1664.93941746114 -0.000006262094 -1664.93941413644 0.000003324699 -1664.93941928973 -0.000005153292 -1664.93942122294 -0.000001933212 -1664.93942137119 -0.000000148243 -1664.93942137641 -0.000000005227 -1664.93942137651 -0.000000000093 -1664.93942137657 -0.000000000063 -1664.93942137663 -0.000000000063 -1664.93942138 22 1.659075050218e+03 -9.409922975053e+03 3.330804380336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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. 1.22732559e+00 -1.16479595e+00 1.68866323e+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 44 45 46 15 8 8 8 8 7 7 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 1 1 1 0.069137760 -0.072895508 0.087042418 -0.061754452 0.065073580 -0.081184518 -0.019242124 -0.048111037 0.035221694 0.096123598 0.011870270 0.023732274 -0.051582524 0.052286503 -0.066355849 -0.001346550 0.003287021 0.010648668 -0.000345605 -0.010608891 -0.000001024 0.015992649 0.014959030 -0.009457612 -0.003965767 0.009226061 -0.009617230 -0.005828685 -0.011600026 0.008533804 -0.035753798 -0.050955664 0.033725724 0.002640280 -0.013055434 0.000560042 0.007380794 0.001464489 0.010758171 0.026551596 0.035049255 -0.020630372 0.000705939 -0.002074387 -0.001363102 0.000399320 0.002611101 0.001108516 -0.002862751 -0.001299283 -0.012251468 -0.003470264 0.012636070 -0.001552958 0.001437927 0.001511758 0.010919284 0.001930604 -0.010888245 -0.000214292 -0.003926212 0.008222049 -0.003434991 -0.005287581 0.001354001 -0.007372186 -0.004351909 0.009523531 0.003848971 -0.004810869 -0.005340161 -0.008502063 -0.006308912 0.000661092 -0.002819659 -0.005962134 -0.005899076 0.003222136 0.013925833 0.008775719 -0.003066268 -0.011600701 -0.010374959 0.005292106 0.000321529 0.007855066 -0.007109525 -0.004408121 0.004954605 -0.014621910 -0.006053792 0.013724827 -0.006267626 0.002630408 -0.008385775 0.009014693 0.004075482 -0.005295120 0.002598510 0.004204374 -0.001888276 0.005772424 0.001241962 -0.001973114 0.002219581 0.001834349 -0.002283432 0.002024789 -0.007980126 0.003068531 -0.005709889 0.000778152 0.000563720 0.004136845 0.000806860 -0.004121489 0.000126217 -0.001894456 0.002023419 -0.001996210 -0.001875484 0.001669088 -0.002326913 -0.002142208 0.004608736 0.002762951 -0.002274819 -0.003562200 -0.004328227 0.001130815 -0.002633247 0.002837313 -0.003080337 -0.000046740 -0.001050053 0.004859951 -0.003687458 0.005126812 0.096123598 0.022179926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1664.98186264829 -1664.98190624661 -0.000043598326 -1664.98190600337 0.000000243244 -1664.98190638664 -0.000000383272 -1664.98190639654 -0.000000009904 -1664.98190646773 -0.000000071188 -1664.98190647201 -0.000000004276 -1664.98190647199 0.000000000022 -1664.98190647203 -0.000000000046 -1664.98190647 9 1.657718536885e+03 -9.385790992504e+03 3.319504080069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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 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0.16433 0.46371 0.12985 0.44697 0.09354 0.51510 0.26342 0.51474 0.25467 0.50770 0.19937 0.51117 0.21457 0.48532 0.16030 0.51603 0.25862 0.51610 0.25991 0.51579 0.25762 0.51579 0.25805 0.51571 0.25535 0.51578 0.25623 0.51038 0.24255 0.50423 0.19502 0.50578 0.18275 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P O O O O N N 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 H H H 1.374962 -0.583600 -0.326737 -0.205660 -0.199483 -0.813108 -0.933608 -0.758411 -0.437965 -0.182295 0.033454 0.516533 0.526529 0.304141 -0.413740 -0.415092 -0.357023 -0.348381 -0.196192 -0.193804 -0.217035 -0.214998 -0.258311 -0.261499 0.311238 -0.301531 -0.230632 0.358755 -0.384117 0.349734 0.406442 0.459491 0.221481 0.230587 0.292937 0.274254 0.354376 0.225352 0.223992 0.226589 0.226163 0.228939 0.227985 0.247076 0.300745 0.311466 0.00000 1.34525033e+00 -1.42712185e+00 1.62234632e+00 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-0.000001053 0.000001892 -0.000001231 -0.000000933 0.000000428 0.000000883 0.000000892 0.000000714 -0.000001212 0.000000126 0.000000755 -0.000000304 0.000000669 0.000000717 -0.000000948 -0.000000160 0.000000863 0.000000040 -0.000000440 -0.000001665 0.000001594 0.000000445 -0.000000419 -0.000000376 0.000000709 -0.000001229 -0.000001903 395.2041609999997 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,27,26,29,12,13,28,25,14,10,9,6,7,8,11,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(21,22)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,25.1,26.1,27.1,28.1,29.4/rA:46P4O1O1O1O1NNNNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;s4s5;s6;s7;s3s8s9;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s9s10;s25;s26;s11s27;s10s28;s6;s7;s8;s15;s16;s17;s18;s9;s19;s20;s21;s22;s23;s24;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000267075 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H17N6O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.2041609999997 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,27,26,29,12,13,28,25,14,10,9,6,7,8,11,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(21,22)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,25.1,26.1,27.1,28.1,29.4/rA:46P4O1O1O1O1NNNNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;s4s5;s6;s7;s3s8s9;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s9s10;s25;s26;s11s27;s10s28;s6;s7;s8;s15;s16;s17;s18;s9;s19;s20;s21;s22;s23;s24;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20464.inp" -scrdir="/scratch/" chk=000267075-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 000267075 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 31 16 16 16 16 14 14 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 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000055 0.108572 0.025415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.390862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2743.5864774099 332 776 332 107 107 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2041609999997 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,27,26,29,12,13,28,25,14,10,9,6,7,8,11,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(21,22)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,25.1,26.1,27.1,28.1,29.4/rA:46P4O1O1O1O1NNNNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;s4s5;s6;s7;s3s8s9;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s9s10;s25;s26;s11s27;s10s28;s6;s7;s8;s15;s16;s17;s18;s9;s19;s20;s21;s22;s23;s24;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.592028 0.000000 3.248797 4.624858 0.000000 8.948426 8.899734 8.631827 0.000000 7.828274 7.462730 8.348088 2.287703 0.000000 1.742364 2.794013 3.949927 9.603089 8.464100 0.000000 1.726745 2.911155 2.791415 10.113327 9.223842 2.686031 0.000000 1.792407 2.734711 2.363186 7.423712 6.611580 2.870681 2.727482 0.000000 4.106731 5.050647 2.313578 6.355280 6.308420 4.892026 4.496381 2.374404 0.000000 4.223728 4.483246 4.215179 4.778941 4.138317 5.040544 5.347290 2.645853 2.370087 0.000000 7.810877 7.678013 7.817312 1.293044 1.291604 8.477374 9.061193 6.377754 5.626425 3.749283 0.000000 2.849483 3.400323 5.077193 9.442685 8.150742 1.424066 4.084594 3.683267 5.572087 5.259101 8.296508 0.000000 2.808923 3.560890 4.041125 11.451267 10.466840 3.485766 1.421826 4.107447 5.885054 6.700383 10.373459 4.828278 0.000000 2.844982 4.009675 1.273653 7.491080 7.093452 3.702295 3.080852 1.371717 1.429861 2.955443 6.613391 4.619099 4.479034 0.000000 4.098564 4.809521 5.776895 10.130188 8.960621 2.443634 5.070827 4.767637 6.325463 6.197059 9.057216 1.421289 5.738768 5.463087 0.000000 4.082480 4.947194 4.400838 12.408376 11.596709 4.638506 2.440664 5.112930 6.510099 7.688933 11.398341 6.011231 1.421044 5.156438 6.751258 0.000000 3.277831 3.175936 5.873175 8.901916 7.347318 2.489048 4.826179 3.997707 5.953736 5.053747 7.691859 1.421142 5.568275 5.163622 2.456446 6.885269 0.000000 3.200201 3.381777 5.271338 11.982622 10.755200 3.735706 2.486875 4.817752 6.881693 7.297103 10.828614 4.843220 1.420681 5.492206 5.816019 2.456462 5.364666 0.000000 5.288469 5.753462 7.035408 10.303742 9.040234 3.740609 6.415378 5.846529 7.296241 6.852267 9.250407 2.454669 7.072790 6.597662 1.410588 8.125664 2.832029 7.022049 0.000000 5.258178 5.906031 5.805299 13.741135 12.850309 5.702939 3.736474 6.446738 7.913103 9.023165 12.707641 6.992954 2.452385 6.559406 7.674701 1.410643 7.833245 2.828993 9.003253 0.000000 4.680917 4.485869 7.105771 9.091862 7.441397 3.765527 6.222565 5.232447 6.966282 5.831969 7.912679 2.446991 6.936819 6.343494 2.818177 8.237445 1.411343 6.659116 2.438711 9.140868 0.000000 4.609367 4.682240 6.483819 13.361179 12.102264 4.997425 3.763750 6.215572 8.218624 8.693753 12.203282 6.021838 2.447728 6.823392 6.867591 2.821118 6.543839 1.410846 8.023982 2.438781 7.756241 0.000000 5.535801 5.632113 7.627386 9.804518 8.320172 4.265789 6.915189 6.049828 7.587189 6.693087 8.707473 2.842308 7.603298 6.987388 2.452118 8.796859 2.460606 7.400503 1.414133 9.676761 1.414285 8.432978 0.000000 5.483647 5.809178 6.721945 14.193058 13.093526 5.862634 4.262643 6.926341 8.683410 9.480523 13.088315 7.006746 2.841398 7.292527 7.733907 2.453894 7.695228 2.458507 8.964843 1.414260 8.936868 1.414218 9.521349 0.000000 4.706039 5.311699 3.648439 4.984350 4.954053 5.492394 5.465146 2.926467 1.392503 1.373524 4.234415 5.898917 6.862186 2.557000 6.692935 7.642759 5.979535 7.690418 7.459727 9.028270 6.817378 9.067977 7.518786 9.677283 0.000000 6.133391 6.709655 4.742578 4.176016 4.789533 6.859466 6.822860 4.349573 2.445320 2.451052 3.771214 7.187902 8.214170 3.821890 7.869836 8.908351 7.236146 9.090289 8.532448 10.299979 7.940917 10.456488 8.566556 11.015465 1.429362 0.000000 6.962917 7.295150 6.020704 2.779226 3.655891 7.672123 7.862795 5.246263 3.708046 2.829396 2.501779 7.807335 9.246421 4.986780 8.501770 10.049990 7.625782 9.994478 8.985712 11.425597 8.152061 11.377260 8.821846 12.043871 2.433179 1.398152 0.000000 6.606438 6.668279 6.362311 2.366773 2.369388 7.316798 7.750617 5.057069 4.154978 2.413222 1.472086 7.293238 9.096480 5.177110 8.079260 10.060516 6.873645 9.659392 8.448611 11.396536 7.296976 11.046752 8.084222 11.856630 2.762685 2.420254 1.417617 0.000000 5.318434 5.288644 5.567998 3.648154 2.782942 6.063663 6.581197 3.904896 3.611644 1.355377 2.496383 6.047810 7.892202 4.310678 6.952910 8.945318 5.574147 8.360787 7.386577 10.249249 6.101087 9.746915 7.001059 10.620712 2.353596 2.791134 2.449125 1.409798 0.000000 2.361201 3.620898 3.839719 10.304664 9.307873 1.023724 2.638469 3.400096 5.163670 5.710061 9.230746 2.097619 3.280969 3.912590 2.593873 4.201631 3.380411 3.719297 3.997146 5.240892 4.540125 4.860456 4.799111 5.527413 5.958647 7.284965 8.216921 8.005157 6.820628 0.000000 2.353954 3.679113 1.915210 9.884181 9.225302 3.240067 1.035418 2.665690 3.904182 5.183210 8.918711 4.626396 2.130615 2.529372 5.491133 2.629605 5.450432 3.410299 6.855472 4.034710 6.818863 4.576019 7.438157 4.837695 5.042359 6.314096 7.466054 7.536826 6.493287 3.059214 0.000000 2.471406 2.894837 3.243653 6.499203 5.572271 3.454841 3.690613 1.055950 2.452893 1.753325 5.401591 3.927032 5.015407 2.047258 5.043406 6.092831 3.899751 5.565322 5.927474 7.395007 4.986143 6.969057 5.909468 7.784560 2.450109 3.853590 4.528038 4.144926 2.908700 4.153204 3.700708 0.000000 4.371758 5.349663 5.565540 10.703617 9.705878 2.661014 4.996258 5.019591 6.397999 6.659889 9.684642 2.185536 5.599754 5.482735 1.097460 6.422374 3.451070 5.838325 2.177523 7.325630 3.915614 6.817729 3.445033 7.509114 6.954788 8.105655 8.873673 8.611922 7.543399 2.372703 5.299952 5.470564 0.000000 4.378635 5.454621 3.852423 12.194020 11.580069 4.945094 2.656330 5.056731 6.073070 7.549836 11.260976 6.353264 2.183761 4.807383 7.017091 1.096706 7.312092 3.449604 8.422397 2.179715 8.667218 3.917823 9.170202 3.447435 7.309853 8.484308 9.706853 9.868996 8.858389 4.429042 2.398605 6.079129 6.594620 0.000000 2.900512 2.338141 5.765144 8.599253 6.940477 2.732795 4.546262 3.667164 5.769681 4.688104 7.344460 2.182519 5.273264 4.972279 3.447811 6.658980 1.094969 4.988995 3.926204 7.599403 2.183607 6.197326 3.453238 7.412075 5.731662 7.027598 7.376497 6.544922 5.173985 3.732753 5.232843 3.472539 4.354947 7.136436 0.000000 2.801967 2.577110 5.465182 11.416196 10.038773 3.351267 2.740050 4.521782 6.767240 6.830209 10.217649 4.256862 2.187963 5.434928 5.360143 3.451813 4.542816 1.095590 6.456254 3.924193 5.804139 2.177229 6.658860 3.448357 7.403284 8.824604 9.608456 9.133894 7.783750 3.613163 3.764351 5.110309 5.581512 4.358370 4.069832 0.000000 4.883310 5.941247 2.409211 6.760946 7.010082 5.596343 4.990638 3.253016 1.023498 3.289184 6.193698 6.344627 6.323117 2.046347 6.979823 6.748864 6.850897 7.446838 7.981446 8.145713 7.857532 8.727972 8.383917 9.048200 2.080750 2.613381 4.000979 4.735286 4.427847 5.716193 4.232016 3.461675 6.919367 6.158238 6.724873 7.456021 0.000000 6.236177 6.802853 7.716499 11.000203 9.842478 4.611727 7.231340 6.745480 8.025365 7.718006 10.009581 3.443460 7.847372 7.370410 2.169546 8.797807 3.927903 7.839181 1.095912 9.634635 3.435812 8.769397 2.181269 9.628094 8.225692 9.222048 9.687471 9.224469 8.246652 4.688239 7.609723 6.866174 2.496526 9.047948 5.021949 7.351716 8.629705 0.000000 6.216719 6.944636 6.340615 14.507196 13.727512 6.632243 4.607887 7.272657 8.526961 9.824233 13.518743 7.939361 3.441298 7.225931 8.537876 2.168781 8.846226 3.924951 9.881482 1.095987 10.150143 3.435596 10.629376 2.180905 9.713102 10.923366 12.105915 12.173763 11.083196 6.084590 4.724703 8.251485 8.095070 2.499166 8.645945 5.020103 8.645407 10.453227 0.000000 5.304829 4.814388 7.837624 8.905589 7.074971 4.650490 6.928202 5.784685 7.493984 6.052035 7.709783 3.435612 7.629790 6.969358 3.914132 8.983051 2.166231 7.252697 3.434062 9.863455 1.096005 8.327567 2.178648 9.580708 7.173945 8.237642 8.280754 7.275657 6.102279 5.501443 7.555666 5.378384 5.011582 9.454020 2.501623 6.308072 8.433982 4.345619 10.903132 0.000000 5.220584 5.014202 7.421661 13.860882 12.457748 5.528939 4.648353 6.905909 9.028309 9.280698 12.664207 6.368431 3.436041 7.650326 7.214032 3.916891 6.727667 2.166122 8.246436 3.434612 7.834847 1.095810 8.538906 2.179422 9.779699 11.186047 12.025259 11.585645 10.244628 5.496737 5.535327 7.563019 7.266110 5.013592 6.348904 2.492015 9.605762 8.998893 4.346005 8.314885 0.000000 6.605335 6.617045 8.659301 10.155851 8.638148 5.360701 8.007724 7.056177 8.491718 7.464614 9.101440 3.937260 8.683509 7.983466 3.444914 9.878342 3.451779 8.433538 2.182953 10.731959 2.184022 9.425034 1.094956 10.533726 8.320623 9.278316 9.415782 8.623562 7.624045 5.875659 8.526969 6.837319 4.349795 10.259180 4.357200 7.663816 9.284105 2.518603 11.684553 2.515888 9.468947 0.000000 6.551642 6.794533 7.785760 15.258975 14.127374 6.873267 5.357518 8.016690 9.768463 10.560288 14.147339 7.958449 3.936317 8.381812 8.630282 3.446343 8.624979 3.449937 9.816836 2.183289 9.818503 2.183675 10.373887 1.094920 10.765686 12.099897 13.126746 12.929333 11.686134 6.518393 5.914805 8.863590 8.387236 4.352364 8.348310 4.351129 10.115623 10.440452 2.518302 10.441566 2.516831 11.356232 0.000000 6.716675 7.454167 4.800035 4.856439 5.773420 7.408197 7.181013 4.930505 2.696750 3.435028 4.668593 7.837087 8.552754 4.124081 8.430755 9.092623 8.037976 9.551628 9.154635 10.486777 8.782128 10.884194 9.319692 11.319361 2.197663 1.094281 2.171490 3.423221 3.884923 7.705929 6.537430 4.623759 8.539215 8.546496 7.884751 9.397492 2.425627 9.775508 11.016510 9.156981 11.684119 10.049646 12.394597 0.000000 8.043637 8.383909 6.925162 2.446410 3.990691 8.727736 8.897142 6.312054 4.621168 3.921866 2.709673 8.838971 10.281379 5.964781 9.471339 11.036827 8.657728 11.061681 9.902559 12.417015 9.117078 12.439194 9.733648 13.075055 3.442797 2.183536 1.092952 2.174844 3.435123 9.244713 8.452791 5.617697 9.820731 10.643707 8.433546 10.692884 4.748107 10.553557 13.062285 9.217473 13.100542 10.270477 14.156534 2.535957 0.000000 5.355122 5.034978 6.196874 4.008892 2.476308 6.064023 6.785518 4.232242 4.467966 2.098595 2.727980 5.892512 8.012854 4.923590 6.860568 9.175612 5.178720 8.297687 7.175454 10.416509 5.586954 9.657769 6.600822 10.644431 3.332813 3.883947 3.445551 2.182371 1.092929 6.925420 6.860882 3.177223 7.581596 9.216195 4.690803 7.601210 5.362855 8.086835 11.316040 5.420123 10.046107 7.161946 11.684259 4.977537 4.345065 0.000000 C18H17N6O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2041609999997 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,27,26,29,12,13,28,25,14,10,9,6,7,8,11,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(21,22)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,25.1,26.1,27.1,28.1,29.4/rA:46P4O1O1O1O1NNNNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;s4s5;s6;s7;s3s8s9;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s9s10;s25;s26;s11s27;s10s28;s6;s7;s8;s15;s16;s17;s18;s9;s19;s20;s21;s22;s23;s24;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2107901 0.0777653 0.0640000 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= 22578 NPrTT= 116099 LenC2= 17523 LenP2D= 52030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.77D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 307 307 307 307 307 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1664.16165620852 -1664.29254809637 -0.130891887844 -1661.84099094965 2.451557146718 -1663.55051012512 -1.709519175468 -1663.91414006163 -0.363629936516 -1664.85817486978 -0.944034808143 -1664.93745553612 -0.079280666338 -1664.97131972677 -0.033864190654 -1664.97918572066 -0.007865993886 -1664.98005970277 -0.000873982115 -1664.98144322558 -0.001383522815 -1664.98163464504 -0.000191419460 -1664.98167513835 -0.000040493309 -1664.98168402004 -0.000008881688 -1664.98176702926 -0.000083009217 -1664.98177483010 -0.000007800845 -1664.98176915181 0.000005678297 -1664.98177618259 -0.000007030787 -1664.98177640491 -0.000000222317 -1664.98177644781 -0.000000042899 -1664.98177645120 -0.000000003387 -1664.98177645131 -0.000000000116 -1664.98177645135 -0.000000000039 -1664.98177645135 0.000000000005 -1664.98177645 24 1.657719246394e+03 -9.385792313197e+03 3.319504812941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 939524096 MDV= 939297451 LenX= 939297451 LenY= 939186786 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523300 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= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.31D+03 1.99D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 7.11D+02 8.85D+00. 138 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.62D+00 1.10D-01. 138 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.46D-03 3.79D-03. 121 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 3.63D-07 5.18D-05. 25 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 3.51D-11 6.41D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 7.22D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 701 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.569 39.820 270.922 -19.962 -42.125 218.162 748.611 86.679 507.821 -70.283 -169.778 512.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7722.600S Sat Mar 3 03:48:20 2018 -76.51666 -18.81856 -18.81844 -18.77631 -18.74431 -14.23152 -14.09132 -14.06342 -14.04410 -14.03347 -14.02705 -10.07497 -10.04823 -10.00392 -10.00120 -9.98164 -9.97491 -9.95846 -9.95696 -9.90960 -9.90928 -9.90678 -9.90594 -9.90483 -9.90381 -9.90175 -9.90081 -9.89964 -9.89800 -6.48561 -4.70217 -4.70175 -4.70117 -1.12811 -1.00685 -0.97309 -0.95171 -0.91886 -0.89323 -0.85656 -0.85018 -0.84527 -0.80994 -0.76944 -0.76520 -0.76134 -0.69382 -0.68301 -0.67713 -0.67416 -0.66275 -0.65039 -0.61354 -0.60313 -0.58007 -0.56036 -0.55667 -0.55481 -0.54862 -0.53703 -0.52273 -0.51159 -0.49402 -0.48972 -0.48715 -0.48263 -0.47078 -0.46261 -0.45654 -0.45279 -0.44850 -0.43793 -0.43549 -0.43199 -0.40819 -0.40618 -0.39687 -0.39514 -0.39053 -0.38700 -0.38457 -0.37503 -0.37190 -0.36429 -0.34896 -0.33872 -0.33552 -0.32075 -0.31853 -0.31710 -0.30635 -0.30274 -0.29006 -0.28528 -0.28296 -0.28082 -0.27119 -0.26921 -0.26241 -0.25727 -0.25663 -0.24806 -0.23883 -0.22709 -0.22394 -0.19500 -0.18940 -0.15853 -0.11582 -0.08502 -0.04314 -0.03813 -0.03585 -0.02890 -0.02474 -0.01750 0.01341 0.02643 0.03598 0.03838 0.04170 0.06301 0.07151 0.07795 0.08569 0.09563 0.10239 0.10380 0.10576 0.10951 0.11409 0.11832 0.12321 0.13251 0.13482 0.13687 0.14051 0.14306 0.14981 0.15545 0.16444 0.16836 0.17173 0.17782 0.18642 0.19708 0.20538 0.20745 0.21294 0.21325 0.22185 0.22767 0.23236 0.23425 0.23921 0.24396 0.25485 0.25657 0.26903 0.27328 0.27699 0.27871 0.28022 0.28372 0.29040 0.29555 0.29813 0.30243 0.30474 0.31224 0.31349 0.32125 0.32371 0.32968 0.33609 0.34151 0.34299 0.34875 0.35298 0.35728 0.36125 0.36527 0.36874 0.37194 0.37214 0.37534 0.37947 0.38335 0.38679 0.39189 0.39787 0.40002 0.40182 0.40363 0.40766 0.41208 0.41986 0.42233 0.43510 0.43943 0.44114 0.44816 0.45643 0.45836 0.47104 0.47684 0.47888 0.48241 0.48639 0.49403 0.50788 0.51196 0.51830 0.52942 0.53989 0.54451 0.55817 0.56219 0.57347 0.57610 0.58310 0.59163 0.59660 0.60175 0.61907 0.62073 0.62574 0.63124 0.64170 0.64800 0.65064 0.65391 0.66552 0.66959 0.68056 0.69516 0.70679 0.70878 0.71677 0.72056 0.72113 0.74563 0.76959 0.78220 0.78551 0.80226 0.81262 0.81743 0.83355 0.83915 0.84608 0.85734 0.88063 0.88672 0.89069 0.90642 0.90935 0.91348 0.91473 0.92087 0.92651 0.94025 0.95367 0.96488 0.97390 0.98147 1.00336 1.00877 1.01905 1.02892 1.04910 1.06020 1.07774 1.09851 1.12063 1.13199 1.16188 1.17705 1.18808 1.19719 1.20713 1.24024 1.27053 1.28741 1.31509 1.32359 1.34018 1.35390 1.36677 1.38635 1.40108 1.46361 1.48727 1.49174 1.50821 1.52475 1.64232 1.66558 1.72165 4.68255 4.78100 4.80621 6.33955 22.23706 22.27570 22.27965 22.35662 22.43597 22.51646 22.54035 22.54639 22.55688 22.56029 22.58273 22.63249 22.63583 22.67216 22.67302 22.67771 22.77037 22.77314 31.32642 31.42237 31.46385 31.49860 31.51719 31.54369 41.43031 41.51155 41.53050 41.53275 166.71890 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P O O O O N N 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 H H H 1.375840 -0.583667 -0.326834 -0.205686 -0.199482 -0.813360 -0.933901 -0.758847 -0.438106 -0.182360 0.033396 0.516724 0.526540 0.304338 -0.413600 -0.414986 -0.357048 -0.348403 -0.196201 -0.193815 -0.217104 -0.215011 -0.258278 -0.261468 0.311506 -0.301571 -0.230669 0.358874 -0.384173 0.349686 0.406378 0.459549 0.221449 0.230534 0.292770 0.274261 0.354377 0.225353 0.224006 0.226602 0.226173 0.228918 0.227956 0.247084 0.300754 0.311502 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 P O O O O N N N N N N C C C C C C C C C C C C C C C C C C 1.375840 -0.583667 -0.326834 -0.205686 -0.199482 -0.463675 -0.527523 -0.299298 -0.083729 -0.182360 0.033396 0.516724 0.526540 0.304338 -0.192151 -0.184452 -0.064278 -0.074142 0.029153 0.030192 0.009498 0.011161 -0.029359 -0.033512 0.311506 -0.054487 0.070085 0.358874 -0.072671 0.00000 2.17672698e-01 -1.00950320e+00 2.32656369e+00 4.27568895e+02 3.98203735e+01 2.70921642e+02 -1.99623353e+01 -4.21254951e+01 2.18162011e+02 -10.5094 -6.2643 -4.9948 -0.0013 -0.0011 -0.0010 3.8589 12.2512 25.2348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.7881 11.7262 24.9347 25.7373 26.8619 38.8882 48.7422 65.8602 75.7481 78.8879 110.1742 124.7571 153.7973 162.0084 168.0689 179.9776 209.3114 240.8614 258.8047 276.6208 285.4262 292.7905 292.8365 306.4279 341.8072 398.9351 403.8979 408.7854 421.2160 459.9105 476.2825 486.4364 504.0479 505.1900 511.0483 525.4138 572.0782 588.1582 609.9904 611.6652 614.5084 622.9518 640.3469 670.7089 674.8300 694.4416 696.7511 704.4399 727.6614 737.5325 757.8537 759.1687 763.2409 773.4160 780.9021 803.2191 834.3277 837.6753 839.6991 866.6459 875.2538 888.5347 901.2536 908.7113 955.4147 965.0662 968.5160 974.8154 982.6809 983.4213 986.2385 989.2416 992.5014 993.9907 1004.5155 1026.2406 1027.7928 1056.6286 1087.0453 1089.0875 1107.5503 1140.2684 1171.0031 1171.5688 1192.5692 1193.5275 1209.0774 1217.5332 1244.9851 1251.2827 1263.5811 1309.6682 1312.7900 1324.5258 1335.8329 1360.2340 1371.3276 1374.3979 1379.6190 1401.1384 1421.1405 1451.7055 1464.1035 1470.0557 1474.6851 1484.9227 1489.8957 1506.2221 1567.9334 1592.8725 1594.3254 1600.9194 1613.9757 1618.7500 1647.6099 2979.8933 3115.2893 3121.5756 3129.7306 3129.9297 3140.9446 3141.2355 3149.4458 3152.6019 3156.9717 3167.0660 3167.4594 3180.4866 3188.9057 3323.9229 3532.5044 3539.5598 7.1744 6.6565 3.9064 4.9231 4.3127 7.5222 9.4772 9.9379 7.6265 6.7993 6.0302 6.1703 7.2100 7.2662 10.3166 5.3643 5.6591 6.5146 7.4881 7.1952 6.2407 5.7869 6.0052 11.1569 7.5168 4.4104 2.9195 3.6226 3.7859 8.5346 8.6425 1.4777 7.6334 3.1593 2.7805 2.2449 6.6478 6.5353 6.1861 6.3933 6.7515 1.3808 7.9605 8.5536 6.3369 1.8809 1.9918 1.4900 5.9573 2.3935 4.7127 2.3224 1.8208 3.4626 5.3005 7.2787 1.2532 1.2760 1.5335 5.0914 5.3307 3.6640 1.6380 1.4506 1.3685 1.3787 1.3796 1.2301 2.8173 4.4081 1.7581 4.0536 1.3840 1.3369 5.6786 2.2562 2.1249 8.1895 1.5726 1.5754 2.2531 1.7040 1.0491 1.0505 1.1177 1.1167 2.4688 4.4590 2.1488 1.9423 2.2716 1.6668 1.7285 1.4916 3.7035 1.7685 3.3186 10.1893 4.3312 3.0833 2.0977 2.3980 2.0717 1.7729 3.6806 2.3991 2.4125 1.6975 6.8518 5.8748 5.9125 6.5168 6.0075 6.0205 3.7009 1.0837 1.0874 1.0861 1.0866 1.0871 1.0927 1.0926 1.0964 1.0954 1.0915 1.1014 1.1015 1.0938 1.0966 1.0793 1.0759 1.0771 0.0001 0.0005 0.0014 0.0019 0.0018 0.0067 0.0133 0.0254 0.0258 0.0249 0.0431 0.0566 0.1005 0.1124 0.1717 0.1024 0.1461 0.2227 0.2955 0.3244 0.2995 0.2923 0.3034 0.6172 0.5174 0.4136 0.2806 0.3567 0.3958 1.0636 1.1551 0.2060 1.1426 0.4751 0.4278 0.3651 1.2819 1.3320 1.3562 1.4093 1.5021 0.3157 1.9232 2.2671 1.7003 0.5344 0.5697 0.4356 1.8585 0.7671 1.5948 0.7886 0.6249 1.2203 1.9044 2.7668 0.5140 0.5275 0.6371 2.2530 2.4060 1.7043 0.7839 0.7058 0.7360 0.7565 0.7625 0.6887 1.6029 2.5118 1.0075 2.3372 0.8032 0.7782 3.3760 1.4000 1.3225 5.3871 1.0948 1.1010 1.6284 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