Gaussian 09 GINC-KIMIK2132 CBGUSER 000092823 EM64L-G09RevD.01 19-Jun-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 333.1100609999998 0 1 AuxInfo=1/0/N:18,20,17,21,15,14,19,22,16,23,13,11,10,12,9,6,8,5,7,2,4,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s1;;;;;;;s3;s4s14;s2s9s14;s2s15;s6s17;s9s10;s9s11;s11s19;s8s12s21;s10s12s13;s14;s15;s16;s17;s18;s18;s20;s10;s5;s6;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19390.inp" -scrdir="/scratch/" chk=000092823.chk nprocshared=8 mem=31GB #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 000092823 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 31 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 4 5 6 6 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 3 4 5 7 16 17 14 15 32 18 33 22 16 19 20 19 23 31 20 21 22 23 23 34 35 15 16 24 17 25 26 18 27 28 29 21 30 22 1.6262 1.6254 1.6162 1.4974 1.4417 1.4353 1.4359 1.425 0.9808 1.417 0.9725 1.225 1.4623 1.3534 1.3774 1.3355 1.3935 1.0147 1.3224 1.3665 1.4004 1.3206 1.3719 1.014 1.0142 1.5203 1.5221 1.094 1.5191 1.0951 1.0957 1.5175 1.0977 1.0951 1.0942 1.3643 1.0816 1.4493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 16 1 1 1 18 16 16 19 19 19 23 20 22 23 23 34 3 3 3 15 15 16 4 4 4 14 14 17 2 2 2 9 9 14 2 2 2 15 15 18 6 6 6 17 17 28 9 9 10 9 9 11 11 11 19 8 8 12 10 10 12 1 1 1 1 1 1 2 3 4 5 6 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 7 5 7 7 17 14 15 32 33 19 20 20 23 31 31 21 23 34 35 35 15 16 24 16 24 24 14 17 25 17 25 25 9 14 26 14 26 26 15 18 27 18 27 27 17 28 29 28 29 29 10 21 21 11 30 30 19 22 22 12 21 21 12 13 13 97.5084 103.5443 116.4953 103.4913 116.8347 116.3367 108.3845 109.037 110.1779 118.9564 107.1462 128.1357 126.4061 105.4582 115.9121 123.5819 120.5055 104.2652 121.2377 121.4585 121.1491 117.3924 105.0191 110.2946 107.8517 103.9281 113.9813 115.2841 108.0814 111.6182 110.7176 102.5279 111.1965 112.3598 108.8589 107.7816 107.267 113.4491 107.0978 112.1819 105.5652 109.7557 107.2169 113.1979 111.6792 109.1974 108.693 107.6574 108.91 110.9872 111.1093 109.3944 129.5246 107.1438 123.3316 112.4935 122.4099 125.0954 110.6394 128.9336 120.4271 123.8274 121.5176 114.655 124.4367 113.393 122.1703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 5 7 3 4 7 17 17 17 16 16 16 1 1 1 1 1 1 33 33 33 19 19 19 20 20 20 16 16 20 20 16 16 19 19 23 23 31 31 19 19 31 31 21 21 20 20 23 23 22 22 34 34 35 35 3 3 3 16 16 16 24 24 24 3 3 3 15 15 15 24 24 24 4 4 4 14 14 14 25 25 25 2 2 2 15 15 15 27 27 27 9 9 10 10 11 11 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 3 3 3 4 4 4 5 5 5 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 23 23 23 23 20 20 21 21 22 22 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 14 14 14 15 15 15 32 32 32 9 14 26 15 18 27 15 16 24 14 17 25 17 28 29 2 14 26 2 14 26 10 21 10 21 11 30 11 30 9 21 9 21 12 13 12 13 9 30 19 22 8 21 10 13 10 12 10 12 4 17 25 4 17 25 4 17 25 2 9 26 2 9 26 2 9 26 2 18 27 2 18 27 2 18 27 6 28 29 6 28 29 6 28 29 11 22 11 22 8 12 8 12 21.3462 -84.5442 146.4078 -2.0678 103.8673 -126.8854 -71.6843 -172.9886 57.4607 -132.3118 -8.8657 112.1244 27.5385 149.8497 -91.6562 -32.2069 -143.6103 89.698 -16.6003 95.4138 -138.6147 -179.9864 -59.6881 58.8287 -146.3215 93.6835 -30.6485 33.7252 -86.2699 149.3982 0.088 -179.9495 -179.9509 0.0115 179.9343 0.3115 -0.0276 -179.6505 179.9642 0.0071 -0.2918 179.7511 0.0076 179.9327 -179.7449 0.1803 0.0311 179.642 -0.0231 179.9676 -179.9419 -0.0028 -0.0093 -179.9282 0.0765 -179.9965 -179.9634 -0.0363 30.6672 -87.3385 152.3865 146.55 28.5443 -91.7307 -87.1555 154.8388 34.5638 98.9512 -140.4433 -18.9139 -13.158 107.4475 -131.0231 -138.6267 -18.0213 103.5081 -150.2834 89.6427 -34.0916 -34.8124 -154.8864 81.3794 84.6533 -35.4206 -159.1549 61.8741 -56.3396 -178.3005 179.5268 61.3131 -60.6477 -55.3885 -173.6022 64.437 0.007 -179.9846 179.9724 -0.0192 -0.0329 -179.9735 179.957 0.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71394 LenC2= 11664 LenP2D= 36849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.30D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00142 0.00186 0.00347 0.00509 0.00930 0.01368 0.01470 0.01520 0.01714 0.02073 0.02106 0.02126 0.02138 0.02240 0.02362 0.02690 0.02894 0.03578 0.04133 0.04308 0.04705 0.04862 0.05266 0.05419 0.05586 0.05668 0.05756 0.06211 0.06297 0.06615 0.07854 0.08064 0.08904 0.09814 0.11229 0.11706 0.12184 0.12664 0.13526 0.14790 0.15246 0.15791 0.15921 0.16007 0.16024 0.16125 0.16259 0.16564 0.18207 0.19255 0.20506 0.22156 0.23623 0.24388 0.24879 0.24963 0.25018 0.25081 0.25142 0.26023 0.26995 0.29041 0.30050 0.30755 0.31510 0.33908 0.34232 0.34247 0.34348 0.34369 0.34417 0.35812 0.36338 0.37178 0.37337 0.38066 0.39045 0.40196 0.42745 0.43304 0.44295 0.44322 0.45277 0.45329 0.45529 0.46127 0.47392 0.49519 0.50074 0.50713 0.51204 0.52889 0.55072 0.56749 0.59926 0.60743 0.72470 0.93263 RFO step: Lambda=-4.84885868D-08. 1 2 3 0.00158435 0.00000191 0.00000000 0.00000176 0.00000139 0.00000139 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 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 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 3.33451 3.29879 3.23766 2.97877 2.76177 2.81718 2.78503 2.79911 1.87531 2.76196 1.86885 2.37916 2.75025 2.63273 2.69472 2.62159 2.67495 1.94381 2.52310 2.66728 2.72136 2.49873 2.61550 1.92070 1.92198 2.96996 2.94194 2.08078 2.93792 2.08302 2.10550 2.87513 2.09487 2.09783 2.10115 2.65209 2.05088 2.79399 1.64347 1.75583 2.07182 1.84906 2.06161 2.02317 1.83753 1.95818 1.96799 2.00389 1.92495 2.20207 2.23505 1.84329 2.00113 2.12465 2.15270 1.84903 2.15102 2.15383 2.02512 2.09503 1.92335 1.95690 1.88875 1.80621 1.95480 1.93415 1.89423 1.92238 1.88027 1.82806 1.95096 1.98644 1.88933 1.79914 1.93213 1.98680 1.93770 1.91402 1.82508 1.90513 1.91604 2.00815 1.89823 1.90872 1.85765 1.95963 1.93651 1.91141 1.89129 1.90567 2.24750 1.87169 2.16400 1.95044 2.11384 2.21886 1.91025 2.28054 2.09238 2.11486 2.18818 1.98014 2.17706 2.01503 2.09108 0.06215 -1.80688 2.25007 -0.20412 1.58096 -2.39975 -2.49230 2.08941 -0.23443 -2.88790 -0.77786 1.26775 0.65822 2.81565 -1.37556 0.08599 -1.91588 2.22883 0.27618 2.26811 -1.83920 -2.90221 -0.81100 1.32690 2.94032 0.95117 -1.21874 -0.29307 -2.28222 1.83105 -0.06294 3.07707 -3.12952 0.01049 -3.07735 0.07431 -0.01267 3.13899 3.12695 -0.01282 -0.11543 3.02799 0.01433 -3.13389 -3.02465 0.11031 0.00928 3.14006 -0.00237 -3.13766 3.11110 -0.03460 0.01090 -3.12379 0.14795 -2.99992 -3.13933 -0.00402 -0.22586 -2.27890 1.84543 1.86956 -0.18347 -2.34233 -2.32945 1.90070 -0.25817 2.65303 -1.58792 0.59467 0.58065 2.62288 -1.47770 -1.51765 0.52458 2.70718 -2.30185 1.89179 -0.25579 -0.26814 -2.35769 1.77793 1.86779 -0.22176 -2.36933 1.36071 -0.76151 -2.83871 -2.87774 1.28322 -0.79397 -0.73578 -2.85800 1.34799 -0.00540 3.13068 3.13470 -0.01240 0.02346 -3.11383 -3.11127 0.03462 -0.00003 0.00002 0.00001 -0.00005 -0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00023 0.00016 0.00005 -0.00022 -0.00019 0.00015 0.00019 0.00011 0.00000 -0.00015 -0.00001 -0.00001 0.00006 0.00004 -0.00007 -0.00003 0.00003 0.00001 0.00008 -0.00001 0.00006 -0.00003 0.00005 0.00003 0.00002 -0.00021 0.00001 -0.00002 -0.00006 0.00001 0.00002 0.00011 -0.00004 0.00000 0.00005 0.00000 0.00000 0.00004 0.00003 0.00000 -0.00006 -0.00002 0.00006 -0.00002 0.00052 -0.00008 -0.00017 0.00002 0.00006 -0.00002 -0.00003 0.00005 -0.00001 -0.00007 -0.00008 0.00002 -0.00004 -0.00008 0.00003 -0.00021 0.00000 -0.00015 -0.00011 0.00007 0.00014 0.00005 -0.00014 -0.00019 -0.00011 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0.00255 0.00261 0.00269 -0.00031 -0.00032 -0.00021 -0.00011 -0.00012 -0.00001 -0.00015 -0.00016 -0.00005 -0.00005 0.00018 -0.00047 -0.00024 0.00051 0.00064 0.00023 0.00036 -0.00006 0.00004 0.00000 0.00007 -0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00006 0.00001 0.00000 0.00006 -0.00006 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00005 0.00013 -0.00016 -0.00012 0.00010 0.00008 0.00003 0.00005 0.00000 -0.00003 -0.00002 -0.00010 0.00016 -0.00004 -0.00006 -0.00001 0.00000 -0.00008 0.00003 -0.00001 -0.00007 0.00005 -0.00002 0.00005 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00004 0.00001 -0.00006 0.00001 -0.00005 0.00006 0.00006 0.00001 -0.00011 0.00004 0.00005 -0.00006 -0.00004 0.00001 0.00002 0.00002 0.00000 -0.00004 -0.00005 0.00002 0.00002 0.00004 -0.00007 0.00001 0.00006 0.00008 -0.00003 -0.00005 0.00003 0.00001 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-0.00009 0.00000 0.00000 0.00012 -0.00001 -0.00010 0.00000 0.00004 0.00000 0.00008 -0.00003 0.00006 -0.00001 0.00002 0.00002 0.00001 -0.00023 0.00005 -0.00002 -0.00004 0.00001 0.00001 0.00012 -0.00005 0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00013 -0.00021 -0.00014 0.00016 0.00006 0.00055 -0.00003 -0.00017 -0.00002 0.00004 -0.00012 0.00013 0.00001 -0.00006 -0.00008 -0.00008 -0.00006 -0.00001 -0.00008 -0.00004 -0.00014 -0.00002 -0.00011 -0.00008 0.00005 0.00014 0.00002 -0.00016 -0.00017 -0.00006 0.00015 0.00015 0.00009 -0.00009 0.00018 0.00025 -0.00009 -0.00018 -0.00003 0.00034 -0.00024 -0.00006 -0.00006 0.00005 -0.00003 -0.00007 0.00002 0.00007 -0.00002 0.00002 -0.00003 -0.00007 -0.00002 0.00008 0.00003 0.00007 -0.00010 0.00003 0.00003 -0.00006 -0.00002 0.00002 0.00000 0.00002 -0.00006 0.00004 -0.00031 -0.00018 -0.00023 -0.00067 -0.00056 -0.00047 -0.00114 -0.00113 -0.00127 0.00135 0.00129 0.00148 -0.00225 -0.00224 -0.00246 0.00116 0.00117 0.00126 0.00139 0.00138 0.00134 -0.00092 -0.00097 -0.00094 0.00157 0.00146 0.00170 0.00194 0.00182 0.00207 0.00075 0.00015 0.00044 -0.00016 -0.00012 -0.00014 0.00018 0.00016 -0.00083 -0.00014 -0.00321 -0.00252 0.00000 0.00027 0.00242 0.00269 -0.00012 -0.00010 0.00002 -0.00032 -0.00060 -0.00075 0.00049 0.00020 0.00203 0.00229 0.00001 0.00027 -0.00160 -0.00140 -0.00169 -0.00171 -0.00151 -0.00180 -0.00158 -0.00138 -0.00167 0.00015 0.00011 -0.00022 0.00020 0.00015 -0.00017 0.00000 -0.00005 -0.00038 0.00252 0.00261 0.00265 0.00233 0.00242 0.00246 0.00266 0.00275 0.00280 -0.00037 -0.00035 -0.00032 -0.00014 -0.00012 -0.00009 -0.00014 -0.00012 -0.00009 0.00009 0.00039 -0.00047 -0.00017 0.00080 0.00095 0.00043 0.00058 3.33422 3.29899 3.23771 2.97861 2.76152 2.81731 2.78518 2.79922 1.87530 2.76187 1.86886 2.37916 2.75036 2.63272 2.69462 2.62159 2.67499 1.94381 2.52318 2.66725 2.72142 2.49872 2.61552 1.92072 1.92199 2.96973 2.94200 2.08076 2.93788 2.08303 2.10551 2.87525 2.09482 2.09784 2.10118 2.65211 2.05087 2.79400 1.64345 1.75596 2.07161 1.84892 2.06177 2.02323 1.83808 1.95815 1.96782 2.00387 1.92499 2.20195 2.23517 1.84330 2.00107 2.12457 2.15262 1.84897 2.15101 2.15375 2.02508 2.09488 1.92334 1.95679 1.88867 1.80626 1.95494 1.93417 1.89406 1.92221 1.88021 1.82821 1.95111 1.98653 1.88924 1.79932 1.93238 1.98671 1.93751 1.91400 1.82542 1.90490 1.91598 2.00810 1.89828 1.90869 1.85759 1.95965 1.93657 1.91139 1.89131 1.90564 2.24743 1.87167 2.16408 1.95047 2.11391 2.21876 1.91028 2.28057 2.09232 2.11484 2.18820 1.98014 2.17708 2.01496 2.09112 0.06184 -1.80706 2.24984 -0.20479 1.58040 -2.40023 -2.49344 2.08829 -0.23570 -2.88655 -0.77657 1.26923 0.65597 2.81341 -1.37802 0.08715 -1.91471 2.23009 0.27757 2.26949 -1.83786 -2.90313 -0.81197 1.32597 2.94189 0.95263 -1.21704 -0.29113 -2.28039 1.83312 -0.06220 3.07722 -3.12908 0.01033 -3.07747 0.07417 -0.01249 3.13915 3.12612 -0.01296 -0.11863 3.02547 0.01432 -3.13362 -3.02224 0.11300 0.00916 3.13996 -0.00235 -3.13798 3.11049 -0.03535 0.01139 -3.12359 0.14999 -2.99762 -3.13933 -0.00375 -0.22746 -2.28030 1.84373 1.86786 -0.18498 -2.34413 -2.33103 1.89931 -0.25984 2.65318 -1.58781 0.59446 0.58085 2.62304 -1.47788 -1.51765 0.52453 2.70680 -2.29933 1.89440 -0.25313 -0.26581 -2.35527 1.78039 1.87046 -0.21900 -2.36653 1.36034 -0.76186 -2.83902 -2.87789 1.28310 -0.79406 -0.73592 -2.85812 1.34791 -0.00531 3.13107 3.13423 -0.01258 0.02426 -3.11287 -3.11084 0.03521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.008012 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.811263e-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 1 1 1 1 2 2 3 4 5 6 6 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 3 4 5 7 16 17 14 15 32 18 33 22 16 19 20 19 23 31 20 21 22 23 23 34 35 15 16 24 17 25 26 18 27 28 29 21 30 22 1.7645 1.7456 1.7133 1.5763 1.4615 1.4908 1.4738 1.4812 0.9924 1.4616 0.989 1.259 1.4554 1.3932 1.426 1.3873 1.4155 1.0286 1.3352 1.4115 1.4401 1.3223 1.3841 1.0164 1.0171 1.5716 1.5568 1.1011 1.5547 1.1023 1.1142 1.5215 1.1086 1.1101 1.1119 1.4034 1.0853 1.4785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 16 1 1 1 18 16 16 19 19 19 23 20 22 23 23 34 3 3 3 15 15 16 4 4 4 14 14 17 2 2 2 9 9 14 2 2 2 15 15 18 6 6 6 17 17 28 9 9 10 9 9 11 11 11 19 8 8 12 10 10 12 1 1 1 1 1 1 2 3 4 5 6 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 7 5 7 7 17 14 15 32 33 19 20 20 23 31 31 21 23 34 35 35 15 16 24 16 24 24 14 17 25 17 25 25 9 14 26 14 26 26 15 18 27 18 27 27 17 28 29 28 29 29 10 21 21 11 30 30 19 22 22 12 21 21 12 13 13 94.1639 100.6018 118.7067 105.9436 118.1217 115.9191 105.2829 112.1954 112.7576 114.8144 110.2916 126.1693 128.0587 105.6127 114.6565 121.7334 123.3407 105.9415 123.2445 123.4054 116.0308 120.0363 110.2 112.1218 108.2172 103.4882 112.0021 110.8184 108.5312 110.1442 107.7315 104.7401 111.7818 113.8146 108.2508 103.0829 110.7027 113.835 111.0218 109.6655 104.5696 109.156 109.7811 115.0588 108.7606 109.3617 106.4356 112.2783 110.9537 109.5155 108.3629 109.1867 128.7722 107.2398 123.9879 111.7519 121.1139 127.1313 109.4493 130.6652 119.8845 121.1726 125.3734 113.4535 124.7363 115.4526 119.8101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 7 3 5 7 3 4 7 17 17 17 16 16 16 1 1 1 1 1 1 33 33 33 19 19 19 20 20 20 16 16 20 20 16 16 19 19 23 23 31 31 19 19 31 31 21 21 20 20 23 23 22 22 34 34 35 35 3 3 3 16 16 16 24 24 24 3 3 3 15 15 15 24 24 24 4 4 4 14 14 14 25 25 25 2 2 2 15 15 15 27 27 27 9 9 10 10 11 11 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 3 3 3 4 4 4 5 5 5 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 23 23 23 23 20 20 21 21 22 22 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 14 14 14 15 15 15 32 32 32 9 14 26 15 18 27 15 16 24 14 17 25 17 28 29 2 14 26 2 14 26 10 21 10 21 11 30 11 30 9 21 9 21 12 13 12 13 9 30 19 22 8 21 10 13 10 12 10 12 4 17 25 4 17 25 4 17 25 2 9 26 2 9 26 2 9 26 2 18 27 2 18 27 2 18 27 6 28 29 6 28 29 6 28 29 11 22 11 22 8 12 8 3.5608 -103.5264 128.9193 -11.695 90.5825 -137.4958 -142.7985 119.7147 -13.4316 -165.4642 -44.5681 72.6367 37.7131 161.3247 -78.8137 4.927 -109.7716 127.7025 15.8241 129.9531 -105.3784 -166.2846 -46.4668 76.026 168.4681 54.4981 -69.8289 -16.7914 -130.7615 104.9115 -3.6063 176.3029 -179.3084 0.6008 -176.3193 4.2574 -0.726 179.8507 179.161 -0.7344 -6.6135 173.4911 0.821 -179.5589 -173.2999 6.3202 0.5317 179.9124 -0.1358 -179.7747 178.2526 -1.9824 0.6246 -178.9801 8.4772 -171.8826 -179.8706 -0.2304 -12.9408 -130.5712 105.7351 107.1182 -10.5122 -134.2059 -133.4677 108.9019 -14.7918 152.0074 -90.9812 34.0724 33.2688 150.2802 -84.6662 -86.9551 30.0563 155.1099 -131.8861 108.3915 -14.6554 -15.363 -135.0855 101.8677 107.0168 -12.7057 -135.7525 77.9629 -43.6313 -162.6458 -164.8826 73.5232 -45.4914 -42.157 -163.7511 77.2343 -0.3093 179.3748 179.6053 -0.7106 1.3443 -178.409 -178.2629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 333.1100609999998 AuxInfo=1/0/N:18,20,17,21,15,14,19,22,16,23,13,11,10,12,9,6,8,5,7,2,4,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s1;;;;;;;s3;s4s14;s2s9s14;s2s15;s6s17;s9s10;s9s11;s11s19;s8s12s21;s10s12s13;s14;s15;s16;s17;s18;s18;s20;s10;s5;s6;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.162766 0.000000 1.626201 3.213686 0.000000 1.625420 3.570710 2.444856 0.000000 1.616155 5.318337 2.547061 2.545519 0.000000 5.513076 2.820070 5.282914 4.455260 6.868503 0.000000 1.497396 4.979993 2.656955 2.661127 2.646020 5.884602 0.000000 9.118093 6.736645 7.763570 8.870283 9.186247 9.025037 10.400335 0.000000 4.969552 2.362218 3.629130 4.662906 5.544550 5.024332 6.136914 4.520999 0.000000 5.932341 4.358429 4.360855 6.234428 6.232768 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74219 1.22740 0.95253 1.02814 1.03730 0.12138 1.83319 1.83193 1.83115 0.16416 0.16466 0.16519 0.60498 0.58986 0.57978 0.21000 0.28984 0.24049 1.13236 0.85928 0.94738 0.92325 1.00720 1.12287 1.30123 0.18143 0.31908 0.41997 1.13227 0.85940 0.92825 0.95314 1.08317 1.16077 1.23128 0.30502 0.38799 0.44215 1.13226 0.85940 0.92954 0.95978 1.13199 1.04781 1.29427 0.37115 0.29024 0.46197 1.13218 0.85965 0.92588 0.93306 1.29849 1.04892 1.16167 0.54692 0.28583 0.46784 1.13229 0.85951 0.94464 0.90214 1.32697 1.04038 1.09872 0.48174 0.24866 0.37529 1.13262 0.85905 0.96742 0.98083 1.07082 1.18678 1.11310 0.37345 0.44838 0.40621 1.13247 0.85920 0.97433 0.84419 1.20671 1.16155 1.02885 0.32437 0.33929 0.32078 1.15911 0.83095 0.83209 0.66221 0.97797 1.04336 1.11440 0.06831 0.16487 0.30626 1.15896 0.83125 0.82350 0.68399 0.99457 1.04907 1.14552 0.14117 0.21240 0.37312 1.15979 0.83022 0.89408 0.75262 0.95669 1.02343 0.94265 -0.04636 0.20393 0.26308 1.15962 0.83047 0.87790 0.69696 1.10017 0.95444 0.92458 0.24707 0.04647 0.17715 1.15902 0.83140 0.81781 0.72611 1.00792 1.01848 1.14304 0.22184 0.26541 0.42909 1.17434 0.81388 0.74635 0.57130 0.89729 0.80184 0.89893 0.05649 0.07371 0.16331 1.17433 0.81393 0.74604 0.54833 0.75442 0.87703 0.97036 0.02106 0.08306 0.19597 1.17438 0.81400 0.74979 0.57111 0.80379 0.82194 0.93740 -0.01581 0.07903 0.15470 1.17435 0.81396 0.75105 0.51058 0.76905 0.93331 0.89276 -0.00025 0.05984 0.09670 1.17430 0.81416 0.74690 0.60814 0.97171 0.85982 0.80183 0.22014 0.10625 0.07782 1.17406 0.81406 0.76572 0.08238 0.88670 0.88671 0.91011 -0.02596 0.01021 0.13973 1.17429 0.81416 0.77432 0.41767 0.92889 0.85004 0.83524 0.13979 0.14240 0.18980 1.17414 0.81394 0.75625 0.40042 0.94194 0.86102 0.87866 0.00591 0.16777 0.21617 1.17438 0.81401 0.79116 0.21783 0.91088 0.84540 0.79993 0.19117 0.11645 0.13552 1.17439 0.81437 0.78188 0.15381 0.84228 0.86293 0.84233 0.21330 0.03731 0.12219 0.51615 0.15420 0.51456 0.18485 0.51758 0.22323 0.51479 0.21266 0.52003 0.28718 0.51860 0.25624 0.51399 0.21391 0.49497 0.19252 0.46293 0.11716 0.49721 0.14454 0.49789 0.19974 0.48408 0.15878 6.5743 -5.6821 1.7967 8.8733 -202.7671 -114.1636 -145.2939 40.9553 -29.4864 -4.9835 -48.6922 39.9113 8.7809 40.9553 -29.4864 -4.9835 61.9110 -7.0920 15.4226 10.9900 12.0383 63.1912 -51.4232 -14.6533 3.9701 13.5668 -10157.7709 -1881.2400 -726.0978 987.4406 -446.9669 444.6612 27.6572 22.1529 -49.9125 -1521.8476 -1603.9456 -540.5706 33.5041 -211.2001 97.3281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1100609999998 AuxInfo=1/0/N:18,20,17,21,15,14,19,22,16,23,13,11,10,12,9,6,8,5,7,2,4,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s1;;;;;;;s3;s4s14;s2s9s14;s2s15;s6s17;s9s10;s9s11;s11s19;s8s12s21;s10s12s13;s14;s15;s16;s17;s18;s18;s20;s10;s5;s6;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.496974 0.000000 1.764545 3.645428 0.000000 1.745646 3.556329 2.570646 0.000000 1.713297 5.667867 2.676085 2.761479 0.000000 6.098792 3.000257 5.992485 4.519275 7.170789 0.000000 1.576296 5.428313 2.875819 2.850607 2.789449 6.889925 0.000000 8.655609 6.960625 6.930083 9.104473 9.325743 9.794107 9.264258 0.000000 4.842646 2.363519 3.314821 4.735587 5.907557 5.336201 5.659091 4.685542 0.000000 4.548523 4.506367 2.890638 5.308511 5.287581 7.464550 5.148081 4.176316 2.507224 0.000000 7.082670 4.140567 5.458538 6.996583 8.033446 6.775013 7.846547 3.127521 2.286317 3.629469 0.000000 6.918990 6.456132 5.277355 7.720467 7.474708 9.452642 7.416623 2.352841 4.130943 2.425925 3.814289 0.000000 5.699675 6.828524 4.378217 6.935082 6.021694 9.737781 5.999464 4.693926 4.862986 2.367128 5.534790 2.341714 0.000000 2.692663 2.364231 1.473777 2.478668 3.567101 4.812482 3.952292 6.715680 2.524467 3.218692 4.707905 5.507842 5.204277 0.000000 2.691053 2.409468 2.498328 1.481223 3.522120 3.806124 3.996464 8.182423 3.734881 4.772338 5.883786 7.074994 6.694897 1.571635 0.000000 3.711849 1.461468 2.514698 3.361894 4.939916 4.351879 4.568413 6.093001 1.455368 3.123054 3.691640 5.234378 5.412137 1.556810 2.456639 0.000000 3.871121 1.490786 3.606895 2.489410 4.984803 2.389422 4.845059 8.289674 3.628147 5.340355 5.590925 7.526326 7.509253 2.475971 1.554680 2.346678 0.000000 5.117707 2.454756 4.965609 3.518882 5.982677 1.461565 6.156550 9.259340 4.745180 6.659124 6.399443 8.727938 8.858746 3.732460 2.595294 3.678842 1.521455 0.000000 5.123013 3.705681 3.427834 5.453110 6.018379 6.700501 5.839377 3.671524 1.393181 1.387284 2.298042 2.753264 3.606384 3.143487 4.620389 2.540140 4.835802 6.024583 0.000000 6.205394 2.828294 4.717879 5.894569 7.257915 5.456102 7.018028 4.370267 1.425985 3.609209 1.335165 4.568212 5.839582 3.762854 4.748364 2.590421 4.299560 5.099174 2.245827 0.000000 6.523769 4.554718 4.817601 6.777444 7.370035 7.450678 7.222307 2.434394 2.251557 2.463926 1.411463 2.440225 4.148752 4.414270 5.826239 3.665842 5.865904 6.893666 1.403427 2.193192 0.000000 7.404758 5.994000 5.687068 7.906818 8.096973 8.918329 8.012411 1.258998 3.652781 2.918629 2.626404 1.440084 3.691066 5.550189 7.051782 4.995090 7.249291 8.313890 2.494665 3.647198 1.478514 0.000000 5.686597 5.866820 4.113108 6.626769 6.227326 8.847524 6.155999 3.563462 3.708517 1.415524 4.156060 1.322273 1.384061 4.577741 6.138720 4.514978 6.749772 8.043363 2.359388 4.538544 2.765122 2.431058 0.000000 3.467919 2.850221 2.097394 3.318733 3.912346 5.320471 4.837826 6.322794 2.625330 3.188063 4.484012 5.220708 5.088159 1.101099 2.231391 2.203306 3.156001 4.128362 3.054038 3.701320 4.164267 5.216878 4.405456 0.000000 3.286507 3.096763 3.150645 2.098471 3.605567 4.092382 4.735094 8.639493 4.404859 5.385248 6.395067 7.583645 7.208301 2.229522 1.102288 3.315677 2.239639 2.682621 5.237234 5.308070 6.365721 7.549776 6.681801 2.407609 0.000000 3.504700 2.128049 2.603014 3.346194 4.990252 4.619155 3.986475 6.471398 2.126706 3.300752 4.242591 5.458605 5.426953 2.198301 2.901850 1.114184 2.704547 4.161622 2.950875 3.227808 4.112147 5.347914 4.654784 3.084799 3.931828 0.000000 3.807922 2.137740 3.867346 2.464550 5.150442 2.487332 4.446572 8.791839 4.118577 5.694948 6.125611 7.938506 7.791550 3.067448 2.180483 2.751878 1.108559 2.159181 5.282583 4.837107 6.360144 7.725560 7.105251 3.957557 3.031061 2.647720 0.000000 5.637785 2.572248 5.212973 4.163533 6.333689 2.144472 6.830758 8.871903 4.623137 6.617179 6.026146 8.515175 8.833313 3.833462 2.957849 3.822929 2.162328 1.110124 5.876543 4.799536 6.603656 8.004268 7.940531 3.933215 2.785124 4.548163 3.065411 0.000000 5.042492 3.392273 5.213468 3.331256 5.708330 2.129497 6.100504 10.131065 5.596535 7.268641 7.374268 9.436597 9.345973 4.143248 2.723113 4.421988 2.148715 1.111880 6.793852 6.091648 7.759956 9.138058 8.653954 4.540966 2.550463 4.839567 2.594984 1.811068 0.000000 6.591272 2.561439 5.273081 5.998353 7.695232 4.729038 7.425762 5.296855 2.193324 4.600218 2.170228 5.650780 6.882553 4.131649 4.789269 2.893132 4.028189 4.570977 3.276424 1.085279 3.254817 4.681401 5.603988 4.141565 5.307883 3.528821 4.568182 4.239705 5.635362 0.000000 3.566039 4.347835 1.971585 4.482968 4.296983 7.174937 4.190684 5.199873 2.810963 1.028619 4.412283 3.354156 2.607612 2.657428 4.143072 2.921716 4.910735 6.288292 2.117478 4.127742 3.391446 3.943264 2.159233 2.803598 4.775171 3.000959 5.205957 6.355730 6.772661 5.002686 0.000000 2.312420 6.570317 3.511764 3.454839 0.992369 7.940792 2.877958 10.100289 6.803381 6.018824 8.931481 8.142246 6.487796 4.515304 4.413985 5.825083 5.822462 6.802190 6.852580 8.176741 8.210830 8.866228 6.860060 4.894460 4.502120 5.763789 5.873354 7.219359 6.448099 8.627739 5.007469 0.000000 6.982617 3.768116 6.854523 5.358981 7.951089 0.988955 7.830112 10.360377 6.052878 8.262706 7.295958 10.167344 10.558064 5.608617 4.584894 5.182948 3.258098 2.028976 7.429019 6.014842 8.080330 9.551542 9.625581 5.995816 4.696472 5.537866 3.463141 2.356987 2.514538 5.189335 8.015808 8.727083 0.000000 4.994709 6.767897 3.896345 6.383522 5.269636 9.563427 5.182454 5.618856 5.053176 2.592477 6.093641 3.275481 1.016392 4.955659 6.341652 5.328411 7.262834 8.654192 3.963075 6.197741 4.769127 4.541802 2.120773 4.972477 6.874577 5.237476 7.466088 8.728534 9.046533 7.185313 2.424229 5.644335 10.421156 0.000000 6.670991 7.778545 5.384596 7.941294 6.903434 10.713392 6.914915 4.733356 5.723282 3.279097 6.112455 2.498673 1.017068 6.196279 7.695600 6.376014 8.505703 9.839950 4.399806 6.581251 4.701467 3.938160 2.045871 6.019263 8.178273 6.396058 8.797105 9.777732 10.339319 7.649287 3.616742 7.312860 11.521437 1.761350 0.000000 0.3295927 0.1665889 0.1158388 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= 250 250 251 251 251 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71394 LenC2= 11700 LenP2D= 36777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.12D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 251 251 251 251 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1527.54608972577 -1525.08164727964 2.464442446128 -1527.04037952215 -1.958732242510 -1526.17353352161 0.866846000543 -1528.21554418922 -2.042010667609 -1528.20709392961 0.008450259611 -1528.22172657489 -0.014632645287 -1528.23607298311 -0.014346408213 -1528.23616533587 -0.000092352760 -1528.23620648008 -0.000041144214 -1528.23621278603 -0.000006305950 -1528.23634199977 -0.000129213739 -1528.23634097165 0.000001028118 -1528.23634255216 -0.000001580513 -1528.23634265644 -0.000000104280 -1528.23634275528 -0.000000098834 -1528.23634275923 -0.000000003954 -1528.23634275949 -0.000000000262 -1528.23634275960 -0.000000000103 -1528.23634275956 0.000000000038 -1528.23634276 20 1.524752831408e+03 -8.050996749175e+03 2.767699124711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845643. IVT= 228220 IEndB= 228220 NGot= 4160749568 MDV= 3566999518 LenX= 3566999518 LenY= 3566930433 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58652417e+00 -2.23552758e+00 7.06892661e-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 15 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028648823 -0.025533209 0.000250804 -0.019966787 0.012153479 0.002814436 -0.051707764 -0.005232561 0.040438746 0.021473216 0.040653796 -0.036296878 -0.012178586 -0.026911977 -0.047145263 -0.000805107 0.002122647 0.030551972 0.058507468 -0.025708034 0.051689141 -0.045083182 0.022971234 -0.024141582 0.033743302 -0.003408444 0.009339296 0.002776232 -0.035374661 0.021450607 0.001010838 0.023721733 -0.014506325 -0.005282089 -0.023690710 0.012706786 -0.002225420 -0.012112506 0.006316632 -0.024790723 0.000645033 -0.008135315 -0.007467714 0.020840882 -0.009336569 -0.020648302 0.000236316 0.009959741 0.023980340 0.017329270 0.002339095 -0.003649086 -0.003468804 -0.008196510 0.008580609 0.004882089 0.000216539 0.018132671 0.031315377 -0.019359113 -0.025510293 -0.003264755 -0.003911364 0.021510413 -0.001289294 0.006194761 -0.016306824 -0.002415157 -0.001859081 -0.006838679 0.002242036 -0.004085137 0.002378920 0.002630031 -0.004187633 0.000435758 -0.010662400 0.004302882 0.009084141 -0.004309788 0.001840132 -0.008281587 -0.002463129 -0.013989945 0.007630017 -0.009344573 -0.010122230 0.002206586 0.002621183 0.002129912 0.004610089 -0.002023013 0.002516608 0.002799821 -0.005291129 -0.002191058 0.005434913 0.015823672 0.003747426 0.001320667 -0.002283272 0.002011145 -0.003522681 0.004598637 -0.003352658 0.058507468 0.018435566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1528.30313770048 -1528.30315567232 -0.000017971840 -1528.30315503558 0.000000636736 -1528.30315583670 -0.000000801116 -1528.30315590710 -0.000000070404 -1528.30315592123 -0.000000014130 -1528.30315592196 -0.000000000731 -1528.30315592203 -0.000000000065 -1528.30315592208 -0.000000000049 -1528.30315592 9 1.522213132560e+03 -7.985109234345e+03 2.736836272791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845643. IVT= 228220 IEndB= 228220 NGot= 4160749568 MDV= 3566999518 LenX= 3566999518 LenY= 3566930433 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.580858 -18.868268 -18.858884 -18.855958 -18.828418 -18.815000 -18.793402 -18.707404 -14.088489 -14.070201 -14.032227 -13.999483 -13.976435 -10.050542 -10.037272 -10.036478 -10.029879 -10.009034 -9.999203 -9.991102 -9.980868 -9.965641 -9.929260 -6.549731 -4.766240 -4.765815 -4.765662 -1.061542 -1.020399 -1.004642 -0.990507 -0.969288 -0.961596 -0.949019 -0.932988 -0.910680 -0.852759 -0.838049 -0.803539 -0.778071 -0.746312 -0.702217 -0.668592 -0.641143 -0.629037 -0.609185 -0.604119 -0.587694 -0.575483 -0.551291 -0.540347 -0.527647 -0.516623 -0.511973 -0.500032 -0.492143 -0.480516 -0.463951 -0.461596 -0.450209 -0.441769 -0.440535 -0.431491 -0.423950 -0.411013 -0.402628 -0.399209 -0.397952 -0.375528 -0.371313 -0.368798 -0.362388 -0.350602 -0.330046 -0.328354 -0.324680 -0.321621 -0.314527 -0.304526 -0.299174 -0.290268 -0.275961 -0.254150 -0.250550 -0.222700 -0.211619 -0.210693 -0.192704 -0.173840 -0.130189 -0.067513 -0.044593 -0.037662 -0.035024 -0.026449 -0.007471 0.000854 0.006299 0.011119 0.027754 0.036271 0.043527 0.051322 0.066131 0.068890 0.082967 0.091080 0.094971 0.098176 0.108083 0.114783 0.117208 0.121680 0.129088 0.131373 0.136060 0.145542 0.154301 0.166855 0.177758 0.196258 0.203912 0.212342 0.221230 0.229360 0.231465 0.237636 0.241797 0.254161 0.260617 0.273607 0.280193 0.285776 0.290132 0.297452 0.307797 0.308939 0.316996 0.321742 0.327224 0.338276 0.341324 0.344919 0.350743 0.355809 0.357740 0.366291 0.376481 0.381525 0.392882 0.401861 0.412678 0.417611 0.427498 0.428769 0.441660 0.449294 0.463316 0.468027 0.472480 0.497058 0.500285 0.519442 0.526373 0.529527 0.539166 0.551156 0.557747 0.572049 0.582421 0.590814 0.618707 0.627453 0.635117 0.654503 0.668226 0.677014 0.689451 0.696734 0.716500 0.719802 0.730621 0.738462 0.744117 0.752960 0.771696 0.790174 0.792255 0.797525 0.814507 0.816739 0.828609 0.835797 0.845393 0.851535 0.855522 0.860387 0.881338 0.891080 0.900765 0.904702 0.908988 0.922980 0.944387 0.959880 0.970187 0.992175 1.014573 1.031120 1.044680 1.050793 1.061390 1.072751 1.092375 1.106852 1.128307 1.171923 1.193948 1.204882 1.223326 1.245479 1.260074 1.300287 1.364638 1.398002 1.420445 1.448886 1.467078 1.513928 1.529172 1.635852 1.668549 1.708943 1.751944 1.787413 4.526548 4.553514 4.650025 6.088139 22.331294 22.397763 22.419777 22.463102 22.492096 22.502087 22.562158 22.565561 22.585341 22.699072 31.430925 31.472826 31.492237 31.541503 31.557638 41.346016 41.416624 41.440888 41.451335 41.490828 41.515262 41.599629 166.430084 106.133494 29.117473 29.116679 29.117377 29.116591 29.118304 29.118769 29.117192 22.043999 22.044421 22.046289 22.046841 22.045458 15.958791 15.957459 15.957806 15.959472 15.957253 15.953824 15.958726 15.957445 15.955412 15.952387 15.609731 14.679012 14.676117 14.673467 2.352721 2.340971 2.647683 2.727068 1.964551 2.500137 2.864961 1.947694 2.516493 2.010813 2.030833 2.088096 1.907978 1.828521 1.872834 1.842445 2.295200 1.826071 1.572529 1.798104 1.695778 1.580053 1.635011 1.836853 1.570920 1.546004 1.486549 1.688201 1.566591 1.662468 1.602647 1.609612 2.514137 1.678921 1.699419 1.627906 1.371623 1.704425 1.741995 1.647616 1.832000 2.033800 1.926082 1.887592 2.252104 2.276724 1.952426 1.912072 2.375852 2.157700 2.186515 2.366639 2.379887 1.538493 2.210960 1.942551 2.107889 1.966041 2.008789 1.793702 1.809846 2.396683 3.336547 2.813539 2.036251 2.382890 2.021492 2.461655 1.971639 1.820010 1.809379 1.786904 2.153384 1.498553 1.792361 2.131388 1.763942 2.101237 1.849030 1.653548 1.894363 1.782427 2.160309 1.803943 1.756950 2.022826 1.962884 1.828248 1.947983 1.978637 2.004187 2.007014 2.126533 2.023200 2.207517 2.077045 1.419622 1.655619 2.083346 1.919073 1.436601 1.464978 1.905204 1.427696 2.068114 1.657553 1.751347 1.853585 2.012313 2.014733 2.004570 1.988266 1.796744 2.061304 2.405951 1.683302 2.296929 1.883481 2.047757 2.006521 2.268674 1.732161 2.228412 1.610341 1.929619 2.449818 2.197299 2.527062 2.784828 2.403085 2.606466 1.845912 2.141352 2.637123 2.214623 2.406454 2.007218 2.395785 2.673909 2.494729 2.871805 2.559121 2.876839 2.504120 2.475748 2.273322 2.145843 2.167400 2.225370 2.237595 2.570915 2.545690 2.483649 2.410191 2.646338 2.702895 2.579272 2.608650 2.684582 2.818331 2.685453 2.849599 2.645004 2.790946 2.698089 2.728689 2.595312 2.890349 2.909561 2.763128 2.877975 2.840061 2.926377 2.899869 2.870157 2.963196 2.847797 2.853631 2.818289 2.719123 2.768189 2.909540 2.975498 2.829481 2.827839 2.875062 2.845621 2.641851 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74230 1.22724 0.95454 1.02698 1.06437 0.21072 1.82694 1.82978 1.83093 0.16666 0.16517 0.16455 0.51501 0.55759 0.57853 0.34025 0.26151 0.15199 1.13246 0.85922 0.95093 0.94408 0.95839 1.08498 1.34911 0.20446 0.33296 0.45469 1.13245 0.85931 0.93544 0.98157 1.08723 1.03235 1.27349 0.46803 0.31264 0.48656 1.13250 0.85921 0.94805 0.96237 1.14296 0.99666 1.24155 0.43849 0.30711 0.44908 1.13239 0.85946 0.94300 0.94891 1.25575 1.06363 1.11296 0.51995 0.32340 0.47865 1.13236 0.85949 0.94631 0.91542 1.31980 1.00483 1.11237 0.49629 0.23389 0.41650 1.13279 0.85893 0.97840 0.99802 1.16559 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0.20328 1.17442 0.81418 0.77832 0.44287 0.86940 0.85488 0.84211 0.11357 0.11814 0.22194 1.17426 0.81401 0.75168 0.44945 0.91157 0.83623 0.87485 -0.00256 0.10057 0.24006 1.17451 0.81406 0.78825 0.26889 0.88991 0.85087 0.75619 0.12293 0.13737 0.18071 1.17443 0.81439 0.78252 0.16955 0.85890 0.86060 0.81017 0.19551 -0.00101 0.17700 0.51012 0.17475 0.51400 0.20459 0.50898 0.22797 0.50566 0.22154 0.50979 0.27818 0.51196 0.28017 0.50785 0.20000 0.47541 0.14461 0.46275 0.12596 0.48637 0.15398 0.49335 0.19598 0.48361 0.16255 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 P O O O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H 1.384927 -0.271272 -0.569067 -0.477975 -0.638088 -0.437248 -0.540363 -0.212574 -0.243576 -0.463228 -0.026057 -0.060026 -0.624122 -0.144591 -0.153912 0.005358 0.050364 -0.389836 0.357085 -0.229817 -0.150117 0.016295 0.157954 0.315131 0.281410 0.263054 0.272799 0.212035 0.207872 0.292156 0.379982 0.411283 0.359646 0.310668 0.353847 0.00000 5.44356954e+00 -1.79383440e+00 -1.07175130e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.8362 -4.5595 -2.7241 14.8206 -190.4752 -116.6103 -145.9137 24.3228 -19.0004 -2.5521 -39.4755 34.3895 5.0860 24.3228 -19.0004 -2.5521 402.8996 -26.8964 -88.8624 72.2678 -34.9462 -51.3760 -17.8308 44.7603 -59.5762 -6.3221 -8978.6451 -2614.8265 -448.0658 355.1999 -401.0642 245.6059 56.8835 -150.1244 126.1929 -1376.7536 -1335.5111 -766.6470 -6.1386 -218.8746 31.3894 0 -1528.3031559 9.322E-9 1.899E-5 -29.3490591,25.5677205,3.7813386,18.0834116,-14.1263071,-1.8973993 C01 [X(C10H12N5O7P1)] 5.4435695 -1.7938344 -1.0717513 @ -0.000027375 -0.000031621 0.000052828 -0.000019134 -0.000023273 0.000015080 0.000037302 0.000012601 0.000006651 -0.000005020 0.000030698 -0.000033132 0.000013818 -0.000000749 -0.000014270 -0.000010504 0.000005026 0.000009610 -0.000026353 0.000019116 -0.000043810 -0.000006482 0.000000520 -0.000006246 -0.000029989 0.000030764 0.000015246 0.000015547 -0.000008745 0.000072874 -0.000031550 -0.000000869 0.000006774 -0.000002170 -0.000006863 0.000016391 0.000002194 0.000013781 0.000036650 -0.000000043 -0.000031697 0.000007354 0.000016693 -0.000008640 0.000004728 0.000037290 0.000031245 0.000004644 -0.000001740 -0.000012866 0.000001367 -0.000007120 -0.000002075 -0.000019827 -0.000001095 -0.000000334 -0.000035191 0.000047858 -0.000029528 0.000011571 0.000003242 0.000024371 -0.000024348 0.000007625 0.000002417 0.000016721 -0.000005943 -0.000009121 -0.000032948 -0.000005857 0.000007604 0.000003648 0.000003321 -0.000012599 -0.000002233 -0.000013569 -0.000010173 -0.000000204 0.000007407 0.000002084 -0.000007567 -0.000000913 0.000000409 0.000000406 0.000002733 0.000002379 -0.000006038 -0.000006480 0.000001978 -0.000005005 -0.000001796 0.000005296 -0.000037549 0.000003041 0.000001185 0.000001384 0.000009499 -0.000000928 -0.000005366 -0.000001954 -0.000003413 -0.000009687 -0.000002482 0.000002022 -0.000000505 333.1100609999998 AuxInfo=1/0/N:18,20,17,21,15,14,19,22,16,23,13,11,10,12,9,6,8,5,7,2,4,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s1;;;;;;;s3;s4s14;s2s9s14;s2s15;s6s17;s9s10;s9s11;s11s19;s8s12s21;s10s12s13;s14;s15;s16;s17;s18;s18;s20;s10;s5;s6;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000092823 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H12N5O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.1100609999998 0 1 AuxInfo=1/0/N:18,20,17,21,15,14,19,22,16,23,13,11,10,12,9,6,8,5,7,2,4,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s1;;;;;;;s3;s4s14;s2s9s14;s2s15;s6s17;s9s10;s9s11;s11s19;s8s12s21;s10s12s13;s14;s15;s16;s17;s18;s18;s20;s10;s5;s6;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-878.inp" -scrdir="/scratch/" chk=000092823-Freq.chk nprocshared=8 mem=31GB #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 000092823 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 31 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000255 0.000051 0.077004 0.022674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.657885e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2197.7566219984 262 612 262 89 89 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 35 35 35 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 0 333.1100609999998 AuxInfo=1/0/N:18,20,17,21,15,14,19,22,16,23,13,11,10,12,9,6,8,5,7,2,4,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s1;;;;;;;s3;s4s14;s2s9s14;s2s15;s6s17;s9s10;s9s11;s11s19;s8s12s21;s10s12s13;s14;s15;s16;s17;s18;s18;s20;s10;s5;s6;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.496974 0.000000 1.764545 3.645428 0.000000 1.745646 3.556329 2.570645 0.000000 1.713297 5.667867 2.676084 2.761478 0.000000 6.098792 3.000256 5.992485 4.519275 7.170788 0.000000 1.576296 5.428313 2.875819 2.850606 2.789449 6.889925 0.000000 8.655609 6.960626 6.930083 9.104473 9.325743 9.794108 9.264258 0.000000 4.842646 2.363520 3.314821 4.735587 5.907557 5.336202 5.659091 4.685542 0.000000 4.548523 4.506368 2.890638 5.308511 5.287580 7.464549 5.148081 4.176316 2.507224 0.000000 7.082670 4.140568 5.458538 6.996583 8.033446 6.775014 7.846547 3.127522 2.286317 3.629469 0.000000 6.918990 6.456133 5.277356 7.720467 7.474708 9.452643 7.416623 2.352842 4.130943 2.425926 3.814289 0.000000 5.699675 6.828524 4.378217 6.935082 6.021694 9.737781 5.999464 4.693926 4.862986 2.367128 5.534791 2.341713 0.000000 2.692663 2.364231 1.473777 2.478669 3.567101 4.812482 3.952293 6.715679 2.524467 3.218692 4.707905 5.507842 5.204277 0.000000 2.691054 2.409467 2.498329 1.481223 3.522120 3.806123 3.996465 8.182423 3.734881 4.772338 5.883787 7.074995 6.694898 1.571636 0.000000 3.711849 1.461469 2.514698 3.361894 4.939916 4.351880 4.568414 6.093001 1.455368 3.123054 3.691640 5.234378 5.412137 1.556809 2.456639 0.000000 3.871121 1.490785 3.606895 2.489410 4.984802 2.389422 4.845060 8.289673 3.628147 5.340355 5.590925 7.526325 7.509253 2.475971 1.554679 2.346678 0.000000 5.117708 2.454755 4.965609 3.518883 5.982677 1.461565 6.156550 9.259340 4.745179 6.659124 6.399443 8.727938 8.858746 3.732460 2.595294 3.678842 1.521455 0.000000 5.123012 3.705682 3.427834 5.453109 6.018378 6.700501 5.839378 3.671525 1.393181 1.387284 2.298043 2.753264 3.606384 3.143487 4.620389 2.540140 4.835802 6.024583 0.000000 6.205395 2.828294 4.717880 5.894569 7.257915 5.456102 7.018029 4.370267 1.425985 3.609209 1.335165 4.568212 5.839582 3.762853 4.748364 2.590421 4.299560 5.099174 2.245827 0.000000 6.523770 4.554719 4.817602 6.777445 7.370035 7.450678 7.222308 2.434393 2.251558 2.463926 1.411463 2.440225 4.148752 4.414270 5.826240 3.665842 5.865904 6.893666 1.403428 2.193192 0.000000 7.404758 5.994001 5.687068 7.906817 8.096972 8.918329 8.012412 1.258998 3.652781 2.918629 2.626404 1.440084 3.691066 5.550188 7.051782 4.995089 7.249291 8.313889 2.494665 3.647198 1.478514 0.000000 5.686596 5.866820 4.113109 6.626769 6.227326 8.847525 6.155999 3.563462 3.708517 1.415524 4.156060 1.322273 1.384061 4.577740 6.138720 4.514978 6.749772 8.043363 2.359389 4.538544 2.765123 2.431058 0.000000 3.467919 2.850222 2.097394 3.318733 3.912345 5.320471 4.837826 6.322794 2.625330 3.188062 4.484012 5.220707 5.088159 1.101099 2.231391 2.203306 3.156000 4.128362 3.054038 3.701321 4.164267 5.216878 4.405456 0.000000 3.286507 3.096763 3.150645 2.098471 3.605567 4.092382 4.735095 8.639494 4.404859 5.385248 6.395068 7.583646 7.208302 2.229523 1.102289 3.315677 2.239638 2.682621 5.237235 5.308070 6.365722 7.549776 6.681801 2.407610 0.000000 3.504700 2.128049 2.603014 3.346194 4.990251 4.619154 3.986475 6.471398 2.126706 3.300753 4.242592 5.458606 5.426953 2.198300 2.901850 1.114184 2.704547 4.161621 2.950876 3.227808 4.112147 5.347914 4.654785 3.084799 3.931827 0.000000 3.807922 2.137740 3.867347 2.464550 5.150442 2.487332 4.446573 8.791840 4.118577 5.694948 6.125611 7.938506 7.791551 3.067448 2.180483 2.751878 1.108560 2.159181 5.282583 4.837107 6.360144 7.725560 7.105251 3.957557 3.031060 2.647719 0.000000 5.637785 2.572247 5.212973 4.163533 6.333688 2.144472 6.830758 8.871903 4.623137 6.617179 6.026146 8.515175 8.833313 3.833461 2.957848 3.822929 2.162327 1.110123 5.876542 4.799537 6.603656 8.004267 7.940531 3.933215 2.785124 4.548162 3.065410 0.000000 5.042493 3.392273 5.213468 3.331256 5.708329 2.129497 6.100504 10.131066 5.596535 7.268642 7.374269 9.436597 9.345973 4.143248 2.723113 4.421989 2.148715 1.111881 6.793853 6.091649 7.759956 9.138058 8.653954 4.540967 2.550463 4.839566 2.594984 1.811069 0.000000 6.591272 2.561439 5.273081 5.998353 7.695231 4.729038 7.425762 5.296856 2.193324 4.600218 2.170228 5.650781 6.882553 4.131648 4.789268 2.893132 4.028188 4.570976 3.276424 1.085279 3.254817 4.681401 5.603988 4.141564 5.307883 3.528821 4.568182 4.239704 5.635362 0.000000 3.566038 4.347836 1.971585 4.482967 4.296982 7.174937 4.190684 5.199874 2.810963 1.028619 4.412283 3.354156 2.607613 2.657428 4.143072 2.921716 4.910735 6.288292 2.117478 4.127742 3.391447 3.943264 2.159233 2.803597 4.775172 3.000958 5.205957 6.355730 6.772661 5.002686 0.000000 2.312420 6.570317 3.511764 3.454839 0.992369 7.940792 2.877959 10.100289 6.803381 6.018824 8.931481 8.142246 6.487797 4.515304 4.413985 5.825083 5.822462 6.802190 6.852580 8.176742 8.210830 8.866227 6.860060 4.894460 4.502120 5.763788 5.873354 7.219358 6.448099 8.627739 5.007468 0.000000 6.982617 3.768115 6.854523 5.358981 7.951088 0.988955 7.830111 10.360377 6.052877 8.262705 7.295958 10.167344 10.558064 5.608617 4.584893 5.182948 3.258098 2.028975 7.429019 6.014842 8.080330 9.551541 9.625581 5.995815 4.696472 5.537865 3.463141 2.356987 2.514538 5.189334 8.015808 8.727082 0.000000 4.994708 6.767897 3.896344 6.383521 5.269636 9.563427 5.182454 5.618856 5.053176 2.592477 6.093641 3.275481 1.016392 4.955658 6.341652 5.328411 7.262833 8.654192 3.963075 6.197740 4.769127 4.541802 2.120773 4.972476 6.874577 5.237475 7.466088 8.728533 9.046532 7.185312 2.424228 5.644335 10.421155 0.000000 6.670991 7.778545 5.384596 7.941293 6.903434 10.713392 6.914915 4.733356 5.723282 3.279097 6.112455 2.498672 1.017068 6.196278 7.695601 6.376014 8.505702 9.839949 4.399806 6.581250 4.701467 3.938160 2.045871 6.019263 8.178273 6.396058 8.797105 9.777731 10.339319 7.649286 3.616742 7.312860 11.521437 1.761351 0.000000 C10H12N5O7P 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 0 333.1100609999998 AuxInfo=1/0/N:18,20,17,21,15,14,19,22,16,23,13,11,10,12,9,6,8,5,7,2,4,3,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,17.1,19.1,23.4/rA:35P4OOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;s1;;;;;;;s3;s4s14;s2s9s14;s2s15;s6s17;s9s10;s9s11;s11s19;s8s12s21;s10s12s13;s14;s15;s16;s17;s18;s18;s20;s10;s5;s6;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295926 0.1665889 0.1158388 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71394 LenC2= 11700 LenP2D= 36777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.12D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 251 251 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1527.62289815302 -1524.85691259692 2.765985556095 -1526.93848047421 -2.081567877290 -1525.95832778215 0.980152692063 -1528.25898413762 -2.300656355467 -1528.28036255661 -0.021378418993 -1528.29405056148 -0.013688004868 -1528.30122247451 -0.007171913034 -1528.30254142266 -0.001318948151 -1528.30294157708 -0.000400154422 -1528.30297176278 -0.000030185699 -1528.30298216900 -0.000010406213 -1528.30320832476 -0.000226155767 -1528.30320817188 0.000000152882 -1528.30320883288 -0.000000661003 -1528.30320904214 -0.000000209261 -1528.30320913268 -0.000000090537 -1528.30320913736 -0.000000004679 -1528.30320913751 -0.000000000146 -1528.30320913762 -0.000000000118 -1528.30320913763 -0.000000000005 -1528.30320914 21 1.522212796557e+03 -7.985108688833e+03 2.736836061140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846071. IVT= 228648 IEndB= 228648 NGot= 4160749568 MDV= 3566999090 LenX= 3566999090 LenY= 3566930005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628029. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 4.32D+02 1.24D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.78D+02 3.84D+00. 105 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.24D+00 1.01D-01. 105 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 9.99D-04 2.97D-03. 96 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 4.81D-07 5.25D-05. 19 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 6.82D-11 5.72D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 9.40D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 538 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.885 -3.014 224.438 -5.700 4.713 112.279 419.196 -42.040 413.564 -25.408 20.821 219.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2587.600S 2017-06-19T18:26:57.000+02:00 -76.58086 -18.86827 -18.85887 -18.85596 -18.82842 -18.81501 -18.79341 -18.70741 -14.08850 -14.07021 -14.03222 -13.99948 -13.97644 -10.05055 -10.03727 -10.03648 -10.02988 -10.00904 -9.99921 -9.99110 -9.98087 -9.96564 -9.92926 -6.54973 -4.76624 -4.76582 -4.76566 -1.06154 -1.02040 -1.00464 -0.99050 -0.96929 -0.96160 -0.94902 -0.93299 -0.91068 -0.85276 -0.83805 -0.80354 -0.77807 -0.74631 -0.70222 -0.66859 -0.64115 -0.62904 -0.60919 -0.60412 -0.58769 -0.57548 -0.55129 -0.54035 -0.52765 -0.51662 -0.51197 -0.50003 -0.49214 -0.48052 -0.46395 -0.46160 -0.45021 -0.44177 -0.44053 -0.43149 -0.42395 -0.41101 -0.40263 -0.39921 -0.39795 -0.37553 -0.37131 -0.36880 -0.36239 -0.35060 -0.33005 -0.32835 -0.32468 -0.32162 -0.31453 -0.30453 -0.29918 -0.29027 -0.27596 -0.25415 -0.25055 -0.22270 -0.21162 -0.21069 -0.19270 -0.17384 -0.13019 -0.06751 -0.04459 -0.03767 -0.03502 -0.02646 -0.00747 0.00085 0.00629 0.01112 0.02774 0.03627 0.04353 0.05132 0.06613 0.06889 0.08296 0.09109 0.09497 0.09818 0.10808 0.11478 0.11721 0.12170 0.12909 0.13139 0.13607 0.14554 0.15430 0.16686 0.17776 0.19626 0.20391 0.21234 0.22128 0.22936 0.23146 0.23764 0.24184 0.25420 0.26064 0.27363 0.28024 0.28579 0.29011 0.29744 0.30780 0.30894 0.31698 0.32174 0.32721 0.33827 0.34132 0.34490 0.35073 0.35581 0.35773 0.36632 0.37649 0.38150 0.39288 0.40184 0.41268 0.41759 0.42749 0.42875 0.44164 0.44922 0.46330 0.46802 0.47250 0.49705 0.50029 0.51944 0.52638 0.52953 0.53917 0.55114 0.55775 0.57204 0.58242 0.59082 0.61870 0.62744 0.63511 0.65451 0.66823 0.67701 0.68944 0.69671 0.71652 0.71979 0.73059 0.73845 0.74412 0.75296 0.77169 0.79015 0.79225 0.79751 0.81450 0.81673 0.82860 0.83579 0.84539 0.85154 0.85551 0.86039 0.88133 0.89108 0.90077 0.90470 0.90899 0.92298 0.94438 0.95989 0.97019 0.99218 1.01459 1.03111 1.04467 1.05080 1.06138 1.07276 1.09237 1.10686 1.12831 1.17194 1.19396 1.20489 1.22334 1.24547 1.26006 1.30028 1.36464 1.39799 1.42045 1.44892 1.46707 1.51390 1.52919 1.63587 1.66854 1.70895 1.75194 1.78743 4.52653 4.55352 4.65002 6.08814 22.33129 22.39776 22.41978 22.46310 22.49210 22.50208 22.56215 22.56556 22.58534 22.69907 31.43093 31.47282 31.49223 31.54150 31.55763 41.34601 41.41661 41.44089 41.45134 41.49083 41.51526 41.59962 166.43008 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 P O O O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H 1.384589 -0.271247 -0.569033 -0.477998 -0.638047 -0.437242 -0.540278 -0.212552 -0.243570 -0.463428 -0.026026 -0.060092 -0.624162 -0.144505 -0.153720 0.005268 0.050240 -0.389792 0.357190 -0.229794 -0.150238 0.016355 0.158137 0.315118 0.281375 0.263110 0.272824 0.212039 0.207870 0.292146 0.380002 0.411299 0.359650 0.310670 0.353842 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 P O O O O O O O N N N N N C C C C C C C C C C 1.384589 -0.271247 -0.569033 -0.477998 -0.226748 -0.077592 -0.540278 -0.212552 -0.243570 -0.083426 -0.026026 -0.060092 0.040350 0.170613 0.127656 0.268377 0.323064 0.030117 0.357190 0.062352 -0.150238 0.016355 0.158137 0.00000 -5.32037457e+00 1.97536462e+00 -1.33816175e+00 2.29885170e+02 -3.01401558e+00 2.24438005e+02 -5.70045187e+00 4.71298781e+00 1.12278685e+02 0.0017 0.0020 0.0021 3.1798 5.0375 5.6389 17.5004 33.7603 37.5480 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4615 33.5955 37.5103 54.0002 59.3729 80.1810 96.0068 119.8879 131.2720 148.7632 172.6816 185.7235 195.3757 209.3776 219.9486 259.3081 269.3150 274.6407 296.8605 311.9584 315.5060 322.0864 330.8498 354.4332 370.5997 384.7322 457.0631 465.1291 496.3873 519.3823 534.8209 564.1322 591.4290 610.6427 626.8682 640.6595 645.0487 646.4569 656.1904 674.6756 691.1953 708.8832 743.0016 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