Gaussian 09 GINC-KIMIK2076 CBGUSER 000179892 EM64L-G09RevD.01 7-Oct-2017 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 346.2002999999998 0 1 AuxInfo=1/0/N:22,25,17,15,26,23,16,20,18,21,24,19,14,13,5,12,10,6,7,11,9,4,8,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:43O1O1O1NNN2NNN2N2N2NNN2CC3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;;s8;;;;s5;s4s6;s15;s1s5s16;s6s7s9;s8s10;s2s7s20;s4;s13s14s17;s10s11s12;s8;s3s12;s15;s15;s17;s17;s5;s7;s22;s22;s22;s25;s25;s25;s12;s13;s13;s14;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6460.inp" -scrdir="/scratch/" chk=000179892.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 14 14 14 14 14 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 2 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 20 22 22 22 25 25 25 26 18 21 26 9 16 22 15 18 31 16 19 19 21 32 11 20 25 19 20 24 24 24 26 39 23 40 41 23 42 17 27 28 18 23 29 30 21 33 34 35 36 37 38 43 1.2189 1.2167 1.2037 1.354 1.3927 1.4669 1.4838 1.3896 1.0286 1.3716 1.3938 1.4086 1.4023 1.0386 1.3509 1.3977 1.4671 1.3968 1.373 1.3913 1.4015 1.4057 1.4255 1.0255 1.4246 1.0129 1.0186 1.2959 1.0148 1.5394 1.1148 1.1164 1.4998 1.5188 1.1086 1.1145 1.4927 1.107 1.1079 1.1143 1.1076 1.1075 1.1138 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 15 15 18 16 19 19 21 11 11 20 4 20 8 24 24 26 23 23 40 23 5 5 5 17 17 27 4 4 6 15 15 15 23 23 29 1 1 5 6 6 7 8 8 10 2 2 7 4 4 4 33 33 34 13 13 14 10 10 11 8 8 8 36 36 37 3 3 12 4 4 4 5 5 5 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 16 22 22 18 31 31 19 21 32 32 20 25 25 19 24 24 26 39 39 40 41 41 42 17 27 28 27 28 28 6 18 18 23 29 30 29 30 30 5 16 16 7 9 9 10 21 21 7 20 20 33 34 35 34 35 35 14 17 17 11 12 12 36 37 38 37 38 38 12 43 43 110.2395 121.9504 127.809 120.1962 114.416 118.7982 104.1889 123.5293 116.0649 120.3836 110.0609 121.1374 128.8015 104.3285 104.3519 104.5813 125.5337 114.5281 119.9208 117.2629 117.4456 109.5236 119.7293 111.1962 109.7548 107.6977 110.239 110.1776 107.6779 109.2467 127.3662 123.1676 111.6297 110.8079 108.9311 111.2228 108.828 105.1753 124.6051 121.6735 113.7017 125.603 111.9934 122.4035 109.1973 125.2395 125.5632 124.9708 121.9572 113.07 110.8183 110.9935 109.6856 107.845 108.8293 108.602 125.7792 115.3618 118.7348 111.8081 126.9257 121.2645 110.7987 110.7742 110.1931 107.795 108.6021 108.5979 123.7152 125.5667 110.7181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 22 9 9 22 22 9 9 9 16 16 16 18 18 18 31 31 31 15 15 31 31 19 19 16 16 21 21 32 32 19 19 32 32 20 25 11 11 25 25 11 11 11 20 20 20 4 4 24 24 20 20 8 8 26 26 39 39 24 24 39 39 40 40 41 41 42 42 5 5 5 27 27 27 28 28 28 4 4 6 6 15 15 29 29 30 30 8 8 10 10 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 20 20 20 20 9 9 16 16 16 16 22 22 22 22 22 22 15 15 15 15 15 15 18 18 18 18 16 16 19 19 19 19 19 19 21 21 21 21 11 11 20 20 20 20 25 25 25 25 25 25 19 19 20 20 24 24 24 24 24 24 24 24 26 26 26 26 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 18 18 18 18 23 23 23 23 23 23 21 21 21 21 19 19 6 18 6 18 33 34 35 33 34 35 17 27 28 17 27 28 1 16 1 16 4 18 7 9 6 9 6 9 2 20 2 20 24 24 10 21 10 21 36 37 38 36 37 38 6 7 8 21 11 12 10 12 10 11 10 11 3 43 3 43 14 17 14 17 13 17 23 29 30 23 29 30 23 29 30 1 5 1 5 13 14 13 14 13 14 2 7 2 7 0.273 -179.3748 0.0641 -174.6399 179.6858 4.9818 -80.965 38.841 158.8521 99.4533 -140.7407 -20.7295 83.364 -38.879 -155.8334 -67.8309 169.9261 52.9717 30.2139 -151.3831 -179.8299 -1.4269 -0.3712 174.6011 -179.5377 0.5608 15.3166 -164.7916 -166.3967 13.495 1.2568 -179.2556 -176.959 2.5286 0.1175 179.9615 -0.2122 179.8232 179.9591 -0.0055 -58.9347 60.6519 -179.152 120.8772 -119.5361 0.66 -0.5245 179.5704 0.2069 -179.8286 -0.1389 -179.664 0.0145 179.5704 -6.4348 174.081 175.0953 -4.3889 -0.7256 179.2975 177.6683 -2.3086 -162.3005 21.8252 -28.5693 155.5564 3.933 179.6811 50.7298 -73.8307 170.9304 172.6919 48.1313 -67.1075 -68.6029 166.8365 51.5977 24.1109 -154.3446 -149.9136 31.6309 -104.6823 79.1344 19.6458 -156.5374 135.0566 -41.1267 1.6202 -177.8849 -178.3387 2.1562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 94125 LenC2= 14235 LenP2D= 43379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.31D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00231 0.00388 0.00707 0.00801 0.00850 0.00908 0.01252 0.01284 0.01340 0.01354 0.01413 0.01449 0.01483 0.01517 0.01538 0.01599 0.01633 0.01688 0.01704 0.01759 0.01787 0.01885 0.02121 0.02574 0.03093 0.03178 0.04050 0.04101 0.04342 0.04604 0.05059 0.05225 0.05456 0.05925 0.07557 0.07602 0.07653 0.07719 0.07905 0.09008 0.09401 0.12663 0.13556 0.14597 0.14769 0.15727 0.15857 0.15958 0.16001 0.16004 0.16013 0.16035 0.16061 0.16185 0.16205 0.17807 0.21155 0.21429 0.22066 0.22240 0.22792 0.23213 0.24650 0.24811 0.24901 0.24984 0.24999 0.25024 0.25031 0.25077 0.25123 0.25182 0.25503 0.26697 0.27914 0.28355 0.30479 0.30777 0.31912 0.32048 0.32132 0.32159 0.32364 0.32609 0.32780 0.32820 0.32845 0.32867 0.32904 0.33217 0.33511 0.33990 0.36023 0.36198 0.38228 0.38803 0.41235 0.41523 0.41572 0.42320 0.43339 0.43456 0.44042 0.44221 0.44428 0.44633 0.44818 0.44999 0.45317 0.46146 0.46389 0.46829 0.47440 0.49135 0.49586 0.53114 0.57868 0.67434 0.72299 0.86866 0.96525 1.01507 RFO step: Lambda=-2.75504084D-07. 1 2 3 0.00193589 0.00000363 0.00000000 0.00000343 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.40607 2.39682 2.36316 2.64065 2.59868 2.77386 2.77923 2.59944 1.94255 2.58279 2.60636 2.63144 2.62993 1.95160 2.63600 2.60381 2.77532 2.59824 2.58166 2.60041 2.60362 2.64033 2.65204 1.93515 2.64281 1.93642 1.92724 2.49502 1.97230 2.94513 2.08430 2.08725 2.83186 2.89097 2.09148 2.08174 2.81867 2.08337 2.08079 2.07939 2.08223 2.08249 2.07716 2.10704 1.92353 2.09619 2.26340 2.16488 2.02875 2.02771 1.80556 2.22189 2.04995 2.01124 1.91667 2.08526 2.28125 1.77779 1.80422 1.78214 2.23841 1.99635 2.04843 2.17744 2.10426 1.99882 1.97079 1.92397 1.88316 1.91881 1.92777 1.91339 1.89635 1.91518 2.23674 2.12828 1.97941 1.89943 1.89555 1.93316 1.85896 1.89511 2.20202 2.14639 1.93331 2.18949 2.00266 2.09101 1.92010 2.22420 2.13888 2.21185 2.15432 1.91700 1.91884 1.90439 1.88207 1.90457 1.93137 1.92239 2.20711 2.02941 2.04611 2.00166 2.20743 2.07410 1.90972 1.91090 1.88573 1.90451 1.92629 1.92655 2.20911 2.15489 1.91919 0.00700 3.13746 -0.00993 -3.06879 -3.13902 0.08531 -1.20249 0.88565 2.97357 1.92554 -2.26951 -0.18160 1.79414 -0.31231 -2.37772 -0.96169 -3.06815 1.14963 0.39710 -2.68741 -3.13004 0.06863 0.00810 3.07304 -3.13824 -0.00378 0.07996 -3.05418 -3.07813 0.07092 0.00619 -3.13968 -3.11922 0.01810 -0.00059 3.13975 0.00075 3.13816 -3.13941 -0.00200 -1.03282 1.05369 -3.13065 2.10722 -2.08945 0.00939 -0.00191 3.13299 -0.00054 -3.13820 0.00017 3.14107 0.00026 -3.14070 0.00352 -3.13878 -3.13874 0.00214 0.00050 -3.14135 -3.14040 0.00093 3.08445 -0.09426 0.02579 3.13028 -0.01410 -3.11827 1.11210 -1.04798 -3.10812 -3.09159 1.03151 -1.02863 -1.00246 3.12064 1.06050 0.32764 -2.86889 -2.72215 0.36451 -1.31256 1.79547 0.82900 -2.34617 2.88661 -0.28855 -0.00138 -3.13887 3.13555 -0.00194 0.00013 0.00005 0.00001 -0.00004 0.00001 -0.00001 0.00005 0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00005 -0.00003 -0.00011 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00012 0.00004 0.00008 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00005 0.00002 0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00007 0.00007 -0.00005 0.00001 0.00000 0.00005 0.00000 0.00000 -0.00006 -0.00007 0.00013 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 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0.00004 -0.00004 0.00031 0.00013 0.00000 -0.00008 -0.00010 0.00020 0.00004 0.00000 -0.00004 -0.00003 0.00006 -0.00003 0.00000 0.00004 -0.00004 0.00009 -0.00017 0.00003 0.00004 -0.00029 0.00030 0.00009 -0.00013 0.00004 -0.00006 0.00008 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00035 -0.00086 -0.00003 0.00041 0.00055 0.00098 -0.00422 -0.00423 -0.00395 -0.00485 -0.00485 -0.00457 -0.00091 -0.00081 -0.00107 0.00024 0.00034 0.00008 0.00084 0.00030 -0.00035 -0.00089 0.00040 -0.00002 -0.00046 -0.00067 -0.00054 -0.00033 -0.00031 -0.00010 -0.00037 0.00035 -0.00060 0.00012 0.00009 -0.00017 -0.00042 -0.00014 -0.00012 0.00015 -0.00054 -0.00054 -0.00053 -0.00085 -0.00086 -0.00085 0.00064 0.00045 0.00054 0.00029 -0.00051 -0.00012 0.00027 -0.00009 -0.00074 -0.00033 -0.00058 -0.00017 -0.00009 0.00010 -0.00026 -0.00006 0.00000 -0.00039 0.00095 0.00056 -0.00007 0.00032 0.00129 0.00116 0.00115 0.00101 0.00089 0.00088 0.00139 0.00126 0.00126 -0.00004 0.00048 0.00046 0.00098 -0.00105 -0.00140 -0.00109 -0.00143 -0.00084 -0.00119 0.00014 -0.00056 0.00044 -0.00025 0.00015 0.00009 0.00003 -0.00006 0.00004 0.00000 0.00016 -0.00013 0.00005 -0.00004 0.00007 0.00002 -0.00010 0.00000 -0.00003 -0.00002 0.00001 -0.00005 0.00004 0.00003 -0.00001 0.00003 -0.00005 0.00000 0.00014 0.00001 -0.00005 -0.00010 -0.00002 -0.00003 -0.00002 0.00000 -0.00017 -0.00004 0.00001 0.00000 0.00002 0.00005 -0.00006 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00004 -0.00041 -0.00027 0.00040 -0.00005 0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00005 0.00008 -0.00029 -0.00002 0.00017 0.00007 -0.00021 -0.00009 0.00001 0.00016 -0.00003 0.00016 0.00003 -0.00016 0.00010 -0.00038 0.00005 0.00006 0.00024 0.00014 -0.00011 -0.00011 -0.00014 0.00028 0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00001 -0.00007 0.00006 0.00014 -0.00020 0.00003 0.00004 -0.00035 0.00035 0.00008 -0.00020 0.00009 0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00005 0.00001 -0.00001 0.00007 -0.00001 -0.00004 0.00006 -0.00061 -0.00108 0.00005 0.00048 0.00059 0.00101 -0.00537 -0.00536 -0.00504 -0.00594 -0.00594 -0.00562 -0.00091 -0.00093 -0.00108 -0.00018 -0.00020 -0.00035 0.00048 -0.00009 -0.00038 -0.00096 0.00053 0.00012 -0.00044 -0.00099 -0.00097 -0.00040 -0.00081 -0.00024 -0.00027 0.00005 -0.00043 -0.00011 0.00005 -0.00017 -0.00037 0.00004 -0.00011 0.00029 -0.00070 -0.00070 -0.00067 -0.00098 -0.00098 -0.00094 0.00100 0.00049 0.00050 0.00012 -0.00050 -0.00020 0.00028 0.00001 -0.00076 -0.00045 -0.00057 -0.00027 0.00004 0.00000 -0.00015 -0.00020 -0.00070 -0.00157 0.00129 0.00042 -0.00034 0.00054 0.00104 0.00096 0.00102 0.00090 0.00082 0.00089 0.00118 0.00110 0.00117 0.00032 0.00087 0.00080 0.00135 -0.00055 -0.00133 -0.00057 -0.00135 -0.00049 -0.00127 0.00038 0.00007 0.00083 0.00052 2.40622 2.39691 2.36319 2.64060 2.59872 2.77386 2.77939 2.59931 1.94260 2.58274 2.60643 2.63146 2.62983 1.95160 2.63597 2.60379 2.77533 2.59819 2.58170 2.60043 2.60361 2.64036 2.65198 1.93515 2.64295 1.93644 1.92719 2.49492 1.97228 2.94509 2.08428 2.08725 2.83169 2.89093 2.09149 2.08174 2.81869 2.08342 2.08073 2.07941 2.08224 2.08248 2.07716 2.10702 1.92351 2.09624 2.26336 2.16447 2.02848 2.02811 1.80551 2.22189 2.04992 2.01127 1.91671 2.08524 2.28123 1.77781 1.80420 1.78212 2.23838 1.99630 2.04850 2.17715 2.10424 1.99899 1.97086 1.92376 1.88307 1.91883 1.92793 1.91335 1.89651 1.91521 2.23657 2.12838 1.97903 1.89948 1.89561 1.93339 1.85910 1.89500 2.20191 2.14624 1.93359 2.18950 2.00267 2.09099 1.92007 2.22424 2.13886 2.21186 2.15425 1.91706 1.91898 1.90419 1.88211 1.90460 1.93102 1.92274 2.20719 2.02922 2.04620 2.00167 2.20746 2.07406 1.90973 1.91087 1.88568 1.90452 1.92627 1.92662 2.20909 2.15484 1.91925 0.00639 3.13638 -0.00988 -3.06831 -3.13843 0.08632 -1.20785 0.88028 2.96853 1.91959 -2.27546 -0.18721 1.79323 -0.31324 -2.37880 -0.96187 -3.06835 1.14928 0.39758 -2.68750 -3.13043 0.06768 0.00863 3.07316 -3.13868 -0.00477 0.07898 -3.05458 -3.07894 0.07068 0.00592 -3.13962 -3.11965 0.01799 -0.00054 3.13958 0.00038 3.13820 -3.13952 -0.00170 -1.03352 1.05299 -3.13131 2.10624 -2.09043 0.00845 -0.00091 3.13348 -0.00004 -3.13807 -0.00033 3.14087 0.00054 -3.14069 0.00276 -3.13924 -3.13932 0.00187 0.00054 -3.14135 -3.14055 0.00074 3.08375 -0.09582 0.02708 3.13070 -0.01444 -3.11773 1.11314 -1.04702 -3.10710 -3.09069 1.03233 -1.02774 -1.00128 3.12174 1.06166 0.32796 -2.86801 -2.72136 0.36585 -1.31310 1.79414 0.82842 -2.34752 2.88612 -0.28983 -0.00100 -3.13880 3.13638 -0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000026 0.009165 0.001936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.362339e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 20 22 22 22 25 25 25 26 18 21 26 9 16 22 15 18 31 16 19 19 21 32 11 20 25 19 20 24 24 24 26 39 23 40 41 23 42 17 27 28 18 23 29 30 21 33 34 35 36 37 38 43 1.2732 1.2683 1.2505 1.3974 1.3752 1.4679 1.4707 1.3756 1.028 1.3668 1.3792 1.3925 1.3917 1.0327 1.3949 1.3779 1.4686 1.3749 1.3662 1.3761 1.3778 1.3972 1.4034 1.024 1.3985 1.0247 1.0199 1.3203 1.0437 1.5585 1.103 1.1045 1.4986 1.5298 1.1068 1.1016 1.4916 1.1025 1.1011 1.1004 1.1019 1.102 1.0992 1.115 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 16 15 15 18 16 19 19 21 11 11 20 4 20 8 24 24 26 23 23 40 23 5 5 5 17 17 27 4 4 6 15 15 15 23 23 29 1 1 5 6 6 7 8 8 10 2 2 7 4 4 4 33 33 34 13 13 14 10 10 11 8 8 8 36 36 37 3 3 12 4 4 4 5 5 5 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 16 22 22 18 31 31 19 21 32 32 20 25 25 19 24 24 26 39 39 40 41 41 42 17 27 28 27 28 28 6 18 18 23 29 30 29 30 30 5 16 16 7 9 9 10 21 21 7 20 20 33 34 35 34 35 35 14 17 17 11 12 12 36 37 38 37 38 38 12 43 43 110.2103 120.1027 129.6832 124.0384 116.239 116.1792 103.4509 127.3049 117.4534 115.2357 109.8173 119.4769 130.7058 101.8601 103.3739 102.1088 128.2513 114.3825 117.3662 124.758 120.565 114.5237 112.9182 110.2352 107.897 109.94 110.4532 109.629 108.653 109.7319 128.1555 121.9415 113.4117 108.8291 108.6068 110.7617 106.5103 108.582 126.1665 122.9791 110.7705 125.4485 114.744 119.8063 110.0134 127.4372 122.5489 126.7298 123.4335 109.8363 109.9417 109.1136 107.8348 109.1236 110.6591 110.1446 126.4579 116.2768 117.2333 114.6865 126.4765 118.8371 109.4186 109.4865 108.0442 109.1204 110.3681 110.3833 126.5725 123.4659 109.9615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 22 9 9 22 22 9 9 9 16 16 16 18 18 18 31 31 31 15 15 31 31 19 19 16 16 21 21 32 32 19 19 32 32 20 25 11 11 25 25 11 11 11 20 20 20 4 4 24 24 20 20 8 8 26 26 39 39 24 24 39 39 40 40 41 41 42 42 5 5 5 27 27 27 28 28 28 4 4 6 6 15 15 29 29 30 30 8 8 10 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 20 20 20 9 9 16 16 16 16 22 22 22 22 22 22 15 15 15 15 15 15 18 18 18 18 16 16 19 19 19 19 19 19 21 21 21 21 11 11 20 20 20 20 25 25 25 25 25 25 19 19 20 20 24 24 24 24 24 24 24 24 26 26 26 26 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 18 18 18 18 23 23 23 23 23 23 21 21 21 19 19 6 18 6 18 33 34 35 33 34 35 17 27 28 17 27 28 1 16 1 16 4 18 7 9 6 9 6 9 2 20 2 20 24 24 10 21 10 21 36 37 38 36 37 38 6 7 8 21 11 12 10 12 10 11 10 11 3 43 3 43 14 17 14 17 13 17 23 29 30 23 29 30 23 29 30 1 5 1 5 13 14 13 14 13 14 2 7 2 0.4009 179.7633 -0.5691 -175.8287 -179.8523 4.8881 -68.8974 50.7439 170.3729 110.325 -130.0336 -10.4046 102.7966 -17.8943 -136.2334 -55.1009 -175.7918 65.8691 22.7524 -153.977 -179.3382 3.9324 0.4639 176.0719 -179.8081 -0.2166 4.5811 -174.9914 -176.364 4.0635 0.3548 -179.8903 -178.7181 1.0368 -0.0338 179.8944 0.0427 179.8032 -179.8748 -0.1144 -59.176 60.3722 -179.3729 120.7349 -119.7169 0.538 -0.1094 179.5071 -0.0311 -179.8055 0.0096 179.9701 0.0148 -179.9489 0.2019 -179.8391 -179.8367 0.1224 0.0289 -179.9861 -179.9316 0.0535 176.7258 -5.4005 1.4779 179.3516 -0.8079 -178.6636 63.7188 -60.0448 -178.0822 -177.1351 59.1013 -58.9362 -57.4368 178.7996 60.7621 18.7724 -164.375 -155.968 20.8846 -75.2039 102.8728 47.4979 -134.4254 165.3905 -16.5328 -0.0793 -179.8439 179.6537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.2002999999998 AuxInfo=1/0/N:22,25,17,15,26,23,16,20,18,21,24,19,14,13,5,12,10,6,7,11,9,4,8,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:43O1O1O1NNN2NNN2N2N2NNN2CC3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;;s8;;;;s5;s4s6;s15;s1s5s16;s6s7s9;s8s10;s2s7s20;s4;s13s14s17;s10s11s12;s8;s3s12;s15;s15;s17;s17;s5;s7;s22;s22;s22;s25;s25;s25;s12;s13;s13;s14;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.168258 0.000000 10.615657 6.440032 0.000000 3.019281 4.843361 7.780974 0.000000 2.311003 5.041706 10.269927 3.716847 0.000000 3.578981 2.838809 7.448740 2.254000 2.887751 0.000000 5.877569 2.324360 4.994232 3.527020 5.353134 2.492548 0.000000 9.008856 2.945376 4.922322 7.178602 7.927211 5.527702 3.745152 0.000000 4.292002 4.253085 6.434322 1.354024 4.635285 2.313423 2.458471 6.189684 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5.119909 9.800394 2.593201 1.389642 2.526234 4.950081 7.974334 3.705550 7.760515 9.182753 10.259695 3.769482 4.767745 2.491410 1.499831 3.257042 0.000000 4.513107 2.883268 6.180141 2.172696 4.215348 1.393784 1.408621 5.014642 1.396816 4.247724 6.009148 6.719614 4.316977 6.070785 5.541042 2.182027 5.711229 3.633217 0.000000 7.994532 2.373016 4.267753 5.919475 7.097513 4.475505 2.415552 1.397742 4.858815 1.373010 2.252522 3.557837 5.592330 7.155553 8.163597 5.748055 7.860350 6.987419 3.759834 0.000000 6.521072 1.216745 5.263500 4.631270 5.635461 3.010474 1.402261 2.567002 3.743343 2.548970 3.688064 4.970587 4.306642 5.987620 6.715407 4.310398 6.463345 5.506201 2.476422 1.492693 0.000000 3.096158 6.298880 8.684373 1.466872 4.480694 3.681260 4.875003 8.574829 2.467226 7.524557 9.502653 9.835000 6.289010 7.782084 5.664572 2.568311 6.365696 3.204031 3.588850 7.282954 6.052376 0.000000 4.544502 4.377710 10.678713 5.679929 2.895126 3.943025 5.857855 7.102089 6.171315 7.977216 8.450695 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13242 0.85927 0.96865 0.84537 1.20911 1.13376 1.07393 0.32666 0.33329 0.34364 1.13239 0.85927 0.96713 0.84417 1.19787 1.19171 1.03614 0.29769 0.31190 0.37336 1.13249 0.85921 0.98006 0.83262 1.24374 1.16234 0.99342 0.32677 0.27368 0.35021 1.15929 0.83089 0.84307 0.69497 0.93251 1.00906 1.10605 0.04328 0.12203 0.38183 1.15923 0.83108 0.83042 0.72679 0.99824 1.00150 1.09084 0.16632 0.18196 0.35709 1.15984 0.83018 0.88843 0.78556 0.89026 1.12569 0.88633 -0.04031 0.30608 0.31286 1.15911 0.83117 0.82452 0.73371 0.97971 0.98369 1.16285 0.15974 0.09881 0.45318 1.15930 0.83090 0.84373 0.69454 0.93566 1.00697 1.10313 0.04142 0.13539 0.37582 1.15998 0.83007 0.90106 0.83044 0.88028 1.03057 0.93164 0.03627 0.17784 0.29761 1.15983 0.83022 0.88966 0.77613 0.88273 1.12473 0.89510 -0.06750 0.31249 0.30345 1.15997 0.83010 0.90004 0.82651 0.85363 1.05703 0.93599 0.00888 0.21049 0.29828 1.15917 0.83115 0.82933 0.71248 0.95468 0.99198 1.16903 0.14308 0.10004 0.47323 1.15926 0.83111 0.83528 0.75393 0.96278 1.04165 1.10070 0.17673 0.30080 0.42295 1.15968 0.83054 0.87776 0.74474 1.08359 0.91789 0.96025 0.27405 0.16341 0.32914 1.17434 0.81427 0.73356 0.63750 0.82065 0.88702 0.91542 0.11200 0.14129 0.16402 1.17437 0.81404 0.77608 0.33092 0.91996 0.79475 0.84891 -0.04982 0.04555 0.21875 1.17426 0.81419 0.72958 0.62657 0.89644 0.89492 0.88965 0.16713 0.11844 0.13568 1.17443 0.81402 0.79077 0.20889 0.89233 0.85335 0.79030 0.11979 0.07820 0.12063 1.17432 0.81430 0.77815 0.25908 0.85074 0.84288 0.86219 0.01563 0.11638 0.21081 1.17435 0.81403 0.77195 0.35010 0.91380 0.79486 0.86012 -0.05392 0.05008 0.21369 1.17442 0.81406 0.79176 0.19624 0.90727 0.85343 0.77428 0.08856 0.08830 0.14447 1.17422 0.81442 0.73446 0.71690 0.95354 0.77659 0.96856 0.18712 0.08781 0.20650 1.17457 0.81418 0.78099 0.28515 0.85041 0.85787 0.78995 0.13504 0.08241 0.15444 1.17435 0.81428 0.77962 0.26551 0.85404 0.84018 0.85522 -0.01522 0.16749 0.20417 1.17421 0.81441 0.73423 0.71644 0.93798 0.80127 0.95968 0.18095 0.09950 0.20322 1.17452 0.81425 0.79954 0.36341 0.95942 0.82510 0.74001 0.14012 0.09303 0.15825 0.50587 0.24090 0.50727 0.24452 0.51105 0.26736 0.50376 0.25114 0.48638 0.16654 0.46773 0.14565 0.50704 0.24296 0.50417 0.23976 0.49513 0.21491 0.50562 0.24120 0.50580 0.24186 0.49386 0.21549 0.48705 0.18340 0.50141 0.19354 0.49276 0.17723 0.51209 0.26931 0.51434 0.30819 4.6211 -0.8134 0.0121 4.6922 -141.5142 -149.9243 -151.5097 -29.0339 0.0303 2.0557 6.1352 -2.2749 -3.8603 -29.0339 0.0303 2.0557 404.2827 55.2848 11.4100 35.6698 -39.4161 4.7376 23.0646 9.2293 0.6728 -15.0554 -10923.7988 -3545.1586 -341.6385 -36.0749 236.7039 -96.7842 -99.2883 101.8624 -129.7555 -3403.7235 -2294.4698 -708.9502 21.6578 37.0838 101.9471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.2002999999998 AuxInfo=1/0/N:22,25,17,15,26,23,16,20,18,21,24,19,14,13,5,12,10,6,7,11,9,4,8,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:43O1O1O1NNN2NNN2N2N2NNN2CC3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;;s8;;;;s5;s4s6;s15;s1s5s16;s6s7s9;s8s10;s2s7s20;s4;s13s14s17;s10s11s12;s8;s3s12;s15;s15;s17;s17;s5;s7;s22;s22;s22;s25;s25;s25;s12;s13;s13;s14;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.415730 0.000000 10.313433 6.564945 0.000000 3.061359 4.973041 7.345819 0.000000 2.362299 4.908945 10.008361 3.680328 0.000000 3.639268 2.946974 7.284390 2.242362 2.748290 0.000000 5.916597 2.378400 4.916766 3.489618 5.184316 2.463545 0.000000 9.202196 3.028204 5.021572 7.149492 7.885895 5.596569 3.690975 0.000000 4.389560 4.355637 5.954759 1.397374 4.593528 2.319517 2.394334 6.074213 0.000000 8.612041 3.666371 3.007614 6.028295 7.791637 5.133303 2.703440 2.247977 4.728456 0.000000 10.347335 4.374580 4.374759 8.064572 9.161079 6.744465 4.581312 1.394913 6.862507 2.318517 0.000000 11.033793 5.951000 2.371655 8.321882 10.263799 7.603014 5.155233 3.491772 6.957668 2.476239 2.389016 0.000000 5.053730 3.167945 9.546403 5.334759 3.019532 3.268486 4.773655 6.065729 5.556137 6.777960 7.453033 9.113119 0.000000 6.203527 5.434416 11.929980 7.359979 4.144089 5.506189 7.186624 8.108231 7.813807 9.097709 9.499990 11.352249 2.427657 0.000000 2.989126 5.831254 11.346204 5.025756 1.470707 4.069310 6.462332 8.858515 5.982373 9.002197 10.190228 11.468719 3.219464 3.428149 0.000000 2.438034 4.310983 8.016513 1.375160 2.366404 1.366753 3.513306 6.904875 2.274077 6.212642 7.994907 8.639938 4.064140 5.999750 3.737863 0.000000 4.000649 5.444471 11.379356 5.683408 2.485443 4.338600 6.488727 8.415370 6.427255 8.841747 9.779799 11.258031 2.488091 2.435618 1.558493 4.367563 0.000000 1.273240 5.231094 9.510627 2.585150 1.375563 2.506163 4.902903 8.063494 3.733567 7.602847 9.243422 10.056973 3.979465 5.392338 2.513951 1.498557 3.450054 0.000000 4.562356 2.995544 5.960592 2.152397 4.080400 1.379225 1.392497 5.001357 1.374927 4.068043 5.963011 6.484822 4.401278 6.749270 5.431495 2.155749 5.668521 3.601718 0.000000 8.083896 2.432728 4.373738 5.846598 6.973397 4.483226 2.360173 1.377879 4.720159 1.366157 2.268822 3.518417 5.596457 7.849475 8.075235 5.726250 7.793114 6.986018 3.717648 0.000000 6.650328 1.268343 5.320982 4.640908 5.487230 3.037208 1.391698 2.573333 3.715213 2.506762 3.719817 4.910726 4.278434 6.624038 6.596606 4.331930 6.373824 5.526779 2.494968 1.491576 0.000000 3.151551 6.437745 8.090089 1.467863 4.532479 3.678621 4.823220 8.511683 2.482901 7.201441 9.343182 9.359243 6.621779 8.475354 5.744168 2.573624 6.579407 3.240119 3.560683 7.176782 6.052272 0.000000 5.065130 4.565050 10.908737 6.091536 3.052107 4.277586 6.081392 7.428531 6.560763 8.169893 8.819811 10.508785 1.398517 1.320306 2.581469 4.742777 1.529836 4.202545 5.542463 6.993140 5.668423 7.217431 0.000000 9.952791 4.576299 3.014970 7.404150 9.030818 6.429773 4.044763 2.156467 6.100625 1.376075 1.377775 1.397201 7.741057 9.960732 10.187853 7.557503 9.929578 8.920679 5.425049 2.151661 3.595051 8.568832 9.135946 0.000000 9.509622 3.098677 6.485042 7.853955 7.924680 6.004360 4.582320 1.468634 6.952711 3.688316 2.473622 4.815619 5.653269 7.396329 8.701439 7.366303 8.085900 8.328806 5.726072 2.587454 3.243181 9.283795 6.919317 3.561706 0.000000 11.155875 6.748494 1.250533 8.270268 10.649189 7.929199 5.480056 4.673477 6.874234 3.084132 3.730938 1.403397 9.856382 12.181464 11.935401 8.802817 11.852770 10.276122 6.677631 4.373160 5.580815 9.129820 11.244681 2.519848 6.076315 0.000000 2.566275 6.704108 11.906392 5.170235 2.092005 4.653237 7.096399 9.722077 6.289678 9.712249 11.028120 12.187157 4.203957 4.326490 1.102962 4.032825 2.201540 2.603528 5.949642 8.865506 7.376286 5.629770 3.528234 10.943979 9.638987 12.569746 0.000000 3.799451 6.294046 11.940223 5.768592 2.119182 4.738121 7.071133 9.285895 6.699040 9.542731 10.630176 11.987042 3.596127 3.294302 1.104525 4.481709 2.192124 3.307174 6.100449 8.573053 7.122347 6.476278 2.814139 10.690561 9.041809 12.495494 1.793260 0.000000 3.740448 5.278340 10.934994 5.279803 2.726825 4.075683 6.135457 8.187512 5.989921 8.488875 9.513503 10.890330 2.710745 3.245374 2.183396 4.070385 1.106761 3.292170 5.303286 7.506608 6.103131 6.153662 2.183051 9.595903 7.958461 11.436194 2.519645 3.096433 0.000000 4.715666 6.428952 12.452796 6.699570 3.424022 5.437990 7.573843 9.352156 7.496662 9.883368 10.726273 12.278038 3.363472 2.470759 2.176703 5.405974 1.101609 4.364731 6.764781 8.801741 7.409417 7.502628 2.124103 10.937848 8.921205 12.905159 2.512652 2.512838 1.793181 0.000000 3.234606 4.042380 9.402537 3.753574 1.027952 2.274761 4.545563 7.007960 4.385668 7.046501 8.299153 9.501859 2.364159 3.840275 2.134586 2.409807 2.741910 2.048543 3.618813 6.157118 4.690070 4.846330 2.754014 8.237792 7.005342 9.966136 3.001390 2.538508 3.044770 3.761732 0.000000 6.605475 3.242779 3.934398 3.885115 6.094816 3.358355 1.032744 3.757421 2.568070 2.160893 4.350506 4.457281 5.803333 8.217345 7.413453 4.221804 7.484277 5.682444 2.081251 2.384786 2.056434 5.042376 7.111819 3.533589 4.902478 4.597321 7.994918 8.032317 7.088709 8.570618 5.501769 0.000000 3.877030 6.902058 8.043891 2.115168 5.091623 4.230578 5.157614 8.819500 2.847632 7.388288 9.578397 9.445245 7.257925 9.102133 6.361578 3.219493 7.329771 3.905498 3.989377 7.469866 6.431578 1.102471 7.887726 8.735160 9.659434 9.126487 6.287696 6.962106 7.017782 8.262723 5.332592 5.264892 0.000000 3.861834 6.823533 7.856991 2.103695 5.369666 4.261495 5.047035 8.682597 2.710962 7.229755 9.421399 9.262883 7.225174 9.157870 6.522928 3.308192 7.203406 4.048556 3.921770 7.334472 6.325530 1.101107 7.864734 8.567292 9.540147 8.936923 6.359947 7.343187 6.635951 8.111908 5.676555 5.120746 1.795347 0.000000 2.335523 6.896993 9.140741 2.086817 4.148026 3.996470 5.571687 9.219334 3.366651 8.081021 10.142908 10.316027 6.565879 8.178389 5.179414 2.689780 6.120127 2.801485 4.223874 7.925585 6.690743 1.100367 6.953206 9.455509 9.868216 10.152653 4.890378 5.915448 5.724631 6.949154 4.679775 5.925754 1.811697 1.804935 0.000000 10.123562 3.821775 6.891822 8.536755 8.600342 6.708863 5.293090 2.108798 7.632383 4.252095 2.760183 5.078666 6.171268 7.806715 9.289527 8.055072 8.525071 8.987430 6.432552 3.279168 3.987231 9.953316 7.372051 3.947475 1.101870 6.383594 10.197835 9.684257 8.319083 9.300090 7.727820 5.573046 10.404266 10.127686 10.522853 0.000000 10.189536 3.812502 6.894642 8.543253 8.477350 6.672936 5.285779 2.109759 7.648728 4.252281 2.769532 5.087924 6.212458 7.783211 9.244292 8.033348 8.691803 8.968909 6.423262 3.275003 3.978869 9.973090 7.433457 3.953604 1.102007 6.390529 10.231619 9.470453 8.680375 9.504295 7.507760 5.573363 10.263510 10.298827 10.563255 1.795555 0.000000 8.627067 2.280525 6.976189 7.221532 6.946241 5.225607 4.201529 2.089295 6.470046 4.014950 3.366394 5.580999 4.570405 6.304543 7.655551 6.588947 7.012351 7.436691 5.161319 2.707743 2.809864 8.678544 5.823238 4.235008 1.099185 6.739401 8.608431 7.984375 6.926556 7.836422 6.028424 4.738785 9.105574 9.003748 9.171951 1.807045 1.807324 0.000000 11.941095 6.570521 3.243889 9.288394 11.071394 8.455623 6.037723 3.822481 7.936974 3.334290 2.499569 1.024036 9.727153 11.885847 12.231633 9.545132 11.948846 10.935198 7.395957 4.174625 5.636890 10.356846 11.116378 2.045032 4.960783 2.083123 12.987654 12.722242 11.601737 12.942494 10.273976 5.407920 10.452530 10.268215 11.299834 5.092324 5.105506 5.861195 0.000000 4.436117 2.746121 8.806362 4.412634 2.682407 2.364729 3.965527 5.740105 4.603149 6.157149 7.091024 8.557507 1.024712 3.358473 3.239738 3.202700 2.714141 3.337000 3.484808 5.080071 3.672885 5.725287 2.154046 7.220466 5.564675 9.200388 4.102213 3.847848 2.600974 3.737283 2.064576 4.988510 6.405636 6.269498 5.737467 6.097471 6.234381 4.541404 9.240603 0.000000 5.962206 2.759793 9.305343 5.903138 3.866418 3.705752 4.744082 5.436196 5.923182 6.421192 6.830454 8.650177 1.019851 2.708052 4.140459 4.709789 3.434062 4.821641 4.650535 5.153165 3.986951 7.267000 2.108676 7.258624 4.866148 9.499991 5.167228 4.365486 3.695506 4.208692 3.056997 5.747145 7.832019 7.863651 7.320588 5.410797 5.336082 3.770368 9.189900 1.719788 0.000000 6.949832 5.163870 11.715878 7.763747 4.766232 5.746647 7.138006 7.612639 8.058682 8.806306 8.987194 10.957443 2.563045 1.043698 4.274871 6.431953 3.358330 6.019759 6.888080 7.506370 6.404321 8.975621 1.976295 9.561394 6.772063 11.871216 5.248086 4.085736 4.076098 3.503505 4.262254 8.151654 9.552679 9.659034 8.784718 7.181954 7.059662 5.704778 11.423096 3.583612 2.424972 0.000000 12.250047 7.807105 2.084428 9.341071 11.763115 9.043812 6.594981 5.548264 7.944337 4.157920 4.444352 2.069091 10.934389 13.240879 13.049234 9.906329 12.954129 11.383425 7.787304 5.402449 6.663617 10.150700 12.325622 3.408753 6.884527 1.114996 13.684256 13.604022 12.531806 14.001711 11.075846 5.708267 10.114582 9.919642 11.188836 7.110184 7.119665 7.636056 2.259023 10.294334 10.549845 12.902125 0.000000 0.3067662 0.0967750 0.0741512 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= 274 274 274 275 275 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 94125 LenC2= 14187 LenP2D= 43198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.38D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 273 274 274 274 275 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1293.25647579550 -1291.89505409471 1.361421700798 -1292.85031847664 -0.955264381933 -1291.98469764461 0.865620832026 -1293.76894206098 -1.784244416365 -1293.77344568541 -0.004503624430 -1293.79249050332 -0.019044817914 -1293.79641405209 -0.003923548771 -1293.79670222580 -0.000288173706 -1293.79671785688 -0.000015631080 -1293.79672728704 -0.000009430162 -1293.79657392201 0.000153365032 -1293.79657569589 -0.000001773883 -1293.79657478237 0.000000913526 -1293.79657737853 -0.000002596159 -1293.79657742728 -0.000000048751 -1293.79657743004 -0.000000002759 -1293.79657743024 -0.000000000202 -1293.79657743024 0.000000000000 -1293.79657743031 -0.000000000073 -1293.79657743 20 1.288476859641e+03 -7.580953959797e+03 2.719148204675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. 1.81809540e+00 -3.20002158e-01 4.74609836e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 7 7 7 7 7 7 7 7 7 7 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 -0.050609479 0.044022128 -0.036353739 -0.054344484 -0.047138137 -0.009463529 -0.036103438 0.060423485 0.001414508 -0.027804456 -0.010214745 -0.000549641 -0.000369998 -0.005383552 -0.008026351 0.003181840 0.005308661 0.000957293 -0.004168013 0.013288566 0.001803853 -0.028022238 0.013898787 0.001415467 0.038415753 -0.010028942 -0.002755816 0.000033162 -0.002948894 -0.000929233 0.039194284 0.005334040 0.002624486 -0.004635088 -0.001931679 -0.000478979 -0.011503520 -0.001747931 0.012846341 -0.025366806 -0.003488515 0.015447711 -0.010758556 0.005378725 0.013708274 0.010616201 -0.005566440 0.001745411 -0.010447054 -0.004797105 -0.010130705 0.045750391 -0.037649588 0.040362077 -0.017694230 0.012209909 0.001607244 0.012201812 0.002572470 0.001273660 0.051726813 0.045107494 0.008285743 -0.006493871 0.010952390 -0.001768755 0.019236227 0.001712056 -0.022929084 -0.021913100 -0.009937309 -0.002691341 -0.007800149 -0.011831292 -0.002844477 0.024775082 -0.062885181 -0.002775271 0.007574394 -0.002413989 0.002279565 0.002783609 0.002455904 -0.007114411 0.003165094 0.001652641 0.002696756 0.005591535 0.002611180 0.003778281 0.001870454 0.004630342 -0.003441854 -0.003282590 -0.010355107 -0.001631079 0.001006098 -0.002290080 -0.000874676 0.001094824 -0.005851116 0.002394918 0.009044468 -0.003332533 0.002725922 0.001902070 0.003386712 0.002339466 0.001900629 0.003758583 -0.000715120 0.011385067 0.002508683 0.001204951 0.000437253 0.002446712 0.000273131 -0.002331932 0.008185982 -0.005821496 0.006379584 -0.004947292 0.000651296 0.017411617 -0.005814904 -0.000993064 0.006970741 -0.001291119 0.000452266 0.062885181 0.017948944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1293.82647295083 -1293.82650797927 -0.000035028444 -1293.82658960175 -0.000081622477 -1293.82656872503 0.000020876721 -1293.82659480620 -0.000026081170 -1293.82659433112 0.000000475073 -1293.82659494821 -0.000000617088 -1293.82659496883 -0.000000020621 -1293.82659496970 -0.000000000868 -1293.82659496979 -0.000000000094 -1293.82659496983 -0.000000000032 -1293.82659497 11 1.288242816844e+03 -7.553490213666e+03 2.705349044292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 402653184 MDV= 402475083 LenX= 402475083 LenY= 402388206 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775435 -18.765128 -18.751254 -14.125664 -14.116046 -14.074223 -14.071211 -14.063581 -14.056057 -14.035807 -14.033671 -14.029572 -13.999226 -13.952431 -10.051259 -10.026075 -10.025187 -10.025010 -10.019086 -10.010132 -9.999952 -9.966570 -9.959600 -9.949477 -9.940278 -9.902934 -1.036186 -1.027630 -0.985971 -0.975400 -0.960385 -0.904856 -0.900454 -0.871557 -0.864541 -0.853021 -0.844447 -0.804479 -0.794499 -0.758785 -0.706617 -0.702765 -0.686706 -0.662710 -0.642888 -0.626455 -0.593623 -0.577563 -0.560086 -0.554534 -0.551396 -0.528965 -0.517893 -0.510338 -0.493741 -0.474608 -0.467459 -0.465816 -0.464612 -0.458455 -0.454820 -0.451637 -0.446701 -0.429935 -0.417991 -0.412361 -0.400643 -0.393630 -0.390479 -0.384375 -0.383312 -0.381792 -0.372251 -0.370420 -0.361950 -0.351223 -0.331555 -0.317675 -0.316282 -0.313002 -0.309156 -0.304860 -0.295334 -0.286631 -0.278412 -0.265609 -0.262102 -0.240405 -0.235382 -0.230315 -0.226872 -0.224380 -0.223195 -0.192748 -0.189019 -0.114650 -0.093790 -0.072555 -0.027346 -0.002645 0.000272 0.018510 0.030328 0.034270 0.050542 0.053619 0.063852 0.073487 0.076169 0.084949 0.089087 0.098189 0.100318 0.107214 0.112864 0.114207 0.121812 0.125201 0.130326 0.133072 0.135308 0.143292 0.147504 0.154006 0.157826 0.159263 0.168916 0.172798 0.175408 0.182448 0.189013 0.191566 0.198193 0.199692 0.201352 0.206551 0.210999 0.220535 0.224207 0.233326 0.237807 0.238134 0.246649 0.250803 0.260322 0.263811 0.267191 0.275640 0.281597 0.286220 0.291403 0.298582 0.300250 0.305614 0.309144 0.320575 0.329079 0.334375 0.337836 0.342758 0.349690 0.361223 0.363352 0.371097 0.376998 0.383175 0.387377 0.391762 0.394758 0.404115 0.411315 0.417698 0.428425 0.432153 0.437375 0.450377 0.455713 0.458339 0.460629 0.485771 0.490250 0.493801 0.497762 0.499947 0.507262 0.511216 0.519209 0.524090 0.526093 0.532774 0.550606 0.552333 0.560729 0.576972 0.583376 0.590607 0.595298 0.612214 0.625718 0.629164 0.630037 0.644534 0.652781 0.677418 0.682784 0.683827 0.692105 0.713632 0.718761 0.736872 0.757688 0.768768 0.778710 0.790335 0.800953 0.805726 0.812783 0.819208 0.830705 0.841664 0.847219 0.856504 0.870459 0.876265 0.887901 0.900336 0.915921 0.925294 0.930921 0.952893 0.961841 0.972990 0.981694 1.006093 1.015464 1.031120 1.044079 1.050888 1.058550 1.074923 1.077888 1.089101 1.090933 1.105848 1.117971 1.118693 1.122308 1.137713 1.166068 1.173548 1.192739 1.195223 1.217029 1.287834 1.295362 1.333269 1.364641 1.369632 1.397578 1.417502 1.435631 1.474988 1.479700 1.489974 1.511136 1.601920 1.680109 1.694919 22.302517 22.368331 22.396384 22.434227 22.437555 22.440876 22.517489 22.526508 22.575653 22.587020 22.596107 22.644957 31.390989 31.403005 31.429889 31.447234 31.467249 31.474824 31.487780 31.504980 31.526476 31.537418 31.555822 41.487289 41.532222 41.543512 29.117125 29.117751 29.117809 22.045297 22.045203 22.044668 22.043833 22.047648 22.047494 22.045570 22.045008 22.045364 22.046263 22.048180 15.957445 15.954762 15.956975 15.958331 15.954543 15.952799 15.953173 15.959445 15.956539 15.956565 15.958777 15.956332 1.859413 1.856747 2.463696 2.522296 2.465351 2.137595 2.182213 2.043242 2.087782 1.989737 2.047217 2.043246 2.064400 2.031595 1.633077 1.699906 1.681667 1.783823 1.782271 1.671355 1.685213 1.685280 1.850818 1.732273 1.659041 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13252 0.85919 0.97221 0.86840 1.19621 1.12714 1.05024 0.35407 0.32901 0.38100 1.13250 0.85918 0.97172 0.86758 1.18254 1.16430 1.03182 0.32621 0.32552 0.38757 1.13257 0.85915 0.98194 0.85607 1.23626 1.13729 0.98910 0.34875 0.29252 0.36197 1.15932 0.83088 0.84304 0.70333 0.92222 1.00858 1.10531 0.07335 0.10832 0.38852 1.15918 0.83113 0.82864 0.71219 1.00598 0.98096 1.12045 0.16481 0.12047 0.41747 1.15977 0.83024 0.88388 0.77755 0.90268 1.11516 0.90802 -0.01907 0.29212 0.32071 1.15909 0.83117 0.82704 0.72023 1.00251 0.98694 1.15123 0.16274 0.08033 0.44619 1.15932 0.83088 0.84267 0.70568 0.92296 1.00611 1.10684 0.07236 0.11294 0.38679 1.16006 0.82996 0.90749 0.84172 0.87879 1.00413 0.93734 0.07177 0.14230 0.30148 1.15978 0.83025 0.88687 0.77307 0.89391 1.12266 0.90615 -0.05746 0.29792 0.30747 1.16005 0.83001 0.90635 0.83417 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0.02585 0.20558 1.17431 0.81423 0.78331 0.24306 0.86107 0.85619 0.85471 0.00784 0.13734 0.19975 1.17422 0.81437 0.73803 0.71347 0.96377 0.76797 0.97127 0.18633 0.08278 0.20185 1.17456 0.81430 0.79692 0.36732 0.95093 0.82103 0.72998 0.13887 0.09735 0.16940 0.50915 0.23207 0.51217 0.24317 0.51035 0.27301 0.50735 0.24558 0.48211 0.15739 0.46737 0.13225 0.50826 0.24106 0.50751 0.23667 0.50011 0.20799 0.50774 0.23740 0.50783 0.23828 0.50090 0.21197 0.48796 0.17737 0.47832 0.15529 0.49255 0.18909 0.50674 0.29569 0.51064 0.31924 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N N N N N N N N N N N 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 -0.269996 -0.248949 -0.195620 -0.142868 -0.341267 -0.171057 -0.367468 -0.146553 -0.075047 -0.120624 -0.083806 -0.344129 -0.655141 -0.353231 -0.396273 0.179248 -0.431236 0.153667 0.088067 0.166103 0.146020 -0.615112 0.122383 0.068186 -0.614059 -0.060664 0.258782 0.244655 0.216640 0.247073 0.360491 0.400388 0.250687 0.255821 0.291899 0.254858 0.253887 0.287130 0.334674 0.366394 0.318360 0.197571 0.170118 0.00000 2.45100970e+00 -7.06410021e-01 1.27319671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2298 -1.7955 0.3236 6.4915 -154.6500 -152.2424 -150.2749 -31.2062 -5.2517 0.2082 -2.2609 0.1467 2.1142 -31.2062 -5.2517 0.2082 505.5069 25.8003 14.5529 71.2860 -8.5891 -2.8511 23.4438 4.8042 20.5154 1.9999 -11706.3143 -3859.0794 -264.7389 -422.7779 10.1207 -339.7844 -188.8459 135.2077 -186.4611 -3778.8642 -2240.4322 -739.8005 -90.1525 -33.7279 50.2576 0 -1293.826595 7.017E-9 3.809E-5 -1.6809031,0.1090751,1.571828,-23.201051,-3.9044901,0.1548147 C01 [X(C12H17N11O3)] 2.4510097 -0.70641 0.1273197 @ -0.000082220 0.000097777 -0.000024422 -0.000039863 -0.000034873 0.000010012 -0.000009536 0.000010007 -0.000004264 0.000017299 0.000015922 0.000051501 0.000048329 0.000044290 0.000028961 -0.000021836 0.000027434 -0.000032891 -0.000000114 -0.000022158 0.000016273 0.000022474 0.000022574 0.000009751 -0.000026696 -0.000026112 -0.000084769 0.000006003 0.000005696 0.000024429 0.000006040 -0.000000395 0.000010197 0.000019650 0.000004599 -0.000009425 0.000131823 0.000045507 0.000024897 0.000074914 0.000097200 -0.000002887 -0.000087840 0.000001467 0.000035178 0.000000602 -0.000031086 -0.000005485 0.000074526 -0.000004679 -0.000075306 0.000085634 -0.000112126 -0.000005549 0.000012930 0.000030622 0.000071345 0.000004557 -0.000021393 -0.000016444 0.000025396 0.000072133 -0.000028296 0.000014688 -0.000000845 -0.000004920 -0.000140496 -0.000144645 0.000007464 -0.000030951 -0.000011351 -0.000017216 -0.000005881 -0.000009598 -0.000008537 0.000000245 -0.000019556 0.000020203 0.000019414 0.000006775 0.000003355 0.000006178 -0.000009664 -0.000004715 -0.000010122 0.000013628 0.000014559 -0.000001692 0.000010212 -0.000002991 0.000015246 -0.000041231 0.000000405 -0.000005448 0.000002765 -0.000007133 -0.000014939 -0.000000842 0.000013023 0.000010001 -0.000007127 0.000017873 -0.000004119 0.000002536 0.000011681 -0.000000538 0.000004974 -0.000004814 0.000003398 0.000000233 -0.000006457 0.000003970 0.000005808 -0.000001408 -0.000005081 -0.000003036 -0.000003464 -0.000054429 -0.000025861 0.000007338 -0.000045260 -0.000002407 -0.000026920 -0.000022200 0.000007111 0.000005679 0.000005943 -0.000000285 -0.000005812 346.2002999999998 AuxInfo=1/0/N:22,25,17,15,26,23,16,20,18,21,24,19,14,13,5,12,10,6,7,11,9,4,8,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:43O1O1O1NNN2NNN2N2N2NNN2CC3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;;s8;;;;s5;s4s6;s15;s1s5s16;s6s7s9;s8s10;s2s7s20;s4;s13s14s17;s10s11s12;s8;s3s12;s15;s15;s17;s17;s5;s7;s22;s22;s22;s25;s25;s25;s12;s13;s13;s14;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000179892 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H17N11O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.2002999999998 0 1 AuxInfo=1/0/N:22,25,17,15,26,23,16,20,18,21,24,19,14,13,5,12,10,6,7,11,9,4,8,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:43O1O1O1NNN2NNN2N2N2NNN2CC3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;;s8;;;;s5;s4s6;s15;s1s5s16;s6s7s9;s8s10;s2s7s20;s4;s13s14s17;s10s11s12;s8;s3s12;s15;s15;s17;s17;s5;s7;s22;s22;s22;s25;s25;s25;s12;s13;s13;s14;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14948.inp" -scrdir="/scratch/" chk=000179892-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 14 14 14 14 14 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 2 2 2 2 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 (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| 0.000206 0.000053 0.100769 0.026399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.900360e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2266.0717505459 294 692 294 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.2002999999998 AuxInfo=1/0/N:22,25,17,15,26,23,16,20,18,21,24,19,14,13,5,12,10,6,7,11,9,4,8,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:43O1O1O1NNN2NNN2N2N2NNN2CC3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;;s8;;;;s5;s4s6;s15;s1s5s16;s6s7s9;s8s10;s2s7s20;s4;s13s14s17;s10s11s12;s8;s3s12;s15;s15;s17;s17;s5;s7;s22;s22;s22;s25;s25;s25;s12;s13;s13;s14;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.415730 0.000000 10.313433 6.564945 0.000000 3.061358 4.973041 7.345820 0.000000 2.362299 4.908946 10.008362 3.680328 0.000000 3.639268 2.946975 7.284389 2.242362 2.748291 0.000000 5.916596 2.378399 4.916766 3.489619 5.184317 2.463545 0.000000 9.202195 3.028203 5.021572 7.149491 7.885896 5.596568 3.690974 0.000000 4.389560 4.355637 5.954759 1.397375 4.593528 2.319517 2.394334 6.074212 0.000000 8.612040 3.666371 3.007614 6.028295 7.791637 5.133303 2.703440 2.247977 4.728455 0.000000 10.347335 4.374580 4.374758 8.064573 9.161080 6.744465 4.581313 1.394914 6.862508 2.318518 0.000000 11.033792 5.950999 2.371655 8.321882 10.263800 7.603013 5.155233 3.491772 6.957668 2.476239 2.389016 0.000000 5.053730 3.167945 9.546403 5.334759 3.019533 3.268486 4.773654 6.065728 5.556137 6.777959 7.453033 9.113119 0.000000 6.203527 5.434417 11.929980 7.359979 4.144089 5.506190 7.186624 8.108231 7.813807 9.097710 9.499991 11.352250 2.427658 0.000000 2.989126 5.831255 11.346204 5.025756 1.470707 4.069310 6.462332 8.858514 5.982373 9.002197 10.190228 11.468719 3.219464 3.428150 0.000000 2.438034 4.310983 8.016512 1.375159 2.366404 1.366752 3.513306 6.904874 2.274077 6.212641 7.994907 8.639938 4.064140 5.999750 3.737863 0.000000 4.000649 5.444472 11.379356 5.683408 2.485444 4.338601 6.488727 8.415370 6.427255 8.841748 9.779800 11.258031 2.488091 2.435618 1.558494 4.367563 0.000000 1.273240 5.231094 9.510627 2.585150 1.375563 2.506163 4.902903 8.063494 3.733567 7.602847 9.243423 10.056973 3.979465 5.392338 2.513951 1.498557 3.450055 0.000000 4.562356 2.995544 5.960591 2.152397 4.080401 1.379225 1.392497 5.001357 1.374926 4.068043 5.963012 6.484821 4.401278 6.749271 5.431495 2.155749 5.668522 3.601719 0.000000 8.083895 2.432728 4.373737 5.846598 6.973397 4.483226 2.360173 1.377879 4.720158 1.366157 2.268822 3.518418 5.596456 7.849475 8.075234 5.726249 7.793114 6.986018 3.717648 0.000000 6.650328 1.268342 5.320982 4.640908 5.487230 3.037207 1.391698 2.573333 3.715213 2.506762 3.719818 4.910726 4.278433 6.624038 6.596606 4.331929 6.373824 5.526779 2.494968 1.491576 0.000000 3.151551 6.437746 8.090089 1.467864 4.532479 3.678621 4.823221 8.511683 2.482902 7.201441 9.343183 9.359243 6.621779 8.475354 5.744168 2.573624 6.579407 3.240120 3.560684 7.176782 6.052273 0.000000 5.065130 4.565050 10.908737 6.091536 3.052108 4.277587 6.081391 7.428531 6.560762 8.169893 8.819811 10.508784 1.398517 1.320306 2.581470 4.742777 1.529836 4.202545 5.542464 6.993139 5.668422 7.217431 0.000000 9.952791 4.576298 3.014969 7.404151 9.030818 6.429772 4.044763 2.156467 6.100624 1.376075 1.377776 1.397201 7.741057 9.960732 10.187854 7.557502 9.929578 8.920679 5.425049 2.151661 3.595051 8.568832 9.135946 0.000000 9.509621 3.098677 6.485042 7.853955 7.924681 6.004360 4.582320 1.468634 6.952711 3.688316 2.473622 4.815619 5.653269 7.396330 8.701439 7.366303 8.085901 8.328806 5.726073 2.587454 3.243181 9.283796 6.919317 3.561706 0.000000 11.155875 6.748495 1.250533 8.270269 10.649190 7.929199 5.480057 4.673477 6.874234 3.084132 3.730938 1.403398 9.856382 12.181465 11.935402 8.802818 11.852771 10.276123 6.677631 4.373161 5.580816 9.129820 11.244682 2.519849 6.076315 0.000000 2.566275 6.704108 11.906392 5.170235 2.092005 4.653238 7.096399 9.722077 6.289678 9.712249 11.028120 12.187157 4.203957 4.326490 1.102962 4.032826 2.201540 2.603528 5.949643 8.865506 7.376285 5.629770 3.528235 10.943979 9.638987 12.569747 0.000000 3.799451 6.294046 11.940222 5.768592 2.119182 4.738121 7.071132 9.285895 6.699040 9.542731 10.630176 11.987042 3.596127 3.294302 1.104525 4.481709 2.192124 3.307173 6.100450 8.573052 7.122346 6.476278 2.814139 10.690561 9.041809 12.495495 1.793260 0.000000 3.740448 5.278340 10.934994 5.279803 2.726825 4.075683 6.135456 8.187511 5.989920 8.488874 9.513504 10.890330 2.710746 3.245375 2.183396 4.070384 1.106761 3.292170 5.303286 7.506607 6.103130 6.153662 2.183051 9.595903 7.958461 11.436194 2.519645 3.096433 0.000000 4.715665 6.428952 12.452795 6.699570 3.424022 5.437990 7.573842 9.352156 7.496661 9.883368 10.726273 12.278038 3.363472 2.470759 2.176704 5.405973 1.101608 4.364731 6.764781 8.801740 7.409416 7.502628 2.124103 10.937847 8.921205 12.905159 2.512652 2.512838 1.793181 0.000000 3.234606 4.042380 9.402537 3.753573 1.027952 2.274762 4.545563 7.007960 4.385668 7.046501 8.299154 9.501859 2.364159 3.840275 2.134586 2.409807 2.741910 2.048543 3.618814 6.157118 4.690070 4.846331 2.754014 8.237792 7.005342 9.966137 3.001389 2.538507 3.044770 3.761732 0.000000 6.605474 3.242778 3.934398 3.885115 6.094816 3.358354 1.032744 3.757420 2.568069 2.160893 4.350507 4.457282 5.803332 8.217345 7.413452 4.221804 7.484277 5.682444 2.081250 2.384786 2.056434 5.042377 7.111819 3.533589 4.902478 4.597322 7.994918 8.032317 7.088708 8.570617 5.501769 0.000000 3.877030 6.902058 8.043891 2.115168 5.091623 4.230577 5.157614 8.819500 2.847632 7.388288 9.578397 9.445245 7.257925 9.102133 6.361578 3.219493 7.329771 3.905498 3.989376 7.469866 6.431578 1.102471 7.887726 8.735160 9.659434 9.126487 6.287696 6.962106 7.017781 8.262723 5.332591 5.264892 0.000000 3.861834 6.823533 7.856991 2.103695 5.369665 4.261494 5.047034 8.682597 2.710962 7.229754 9.421399 9.262883 7.225173 9.157870 6.522927 3.308192 7.203406 4.048556 3.921769 7.334472 6.325529 1.101107 7.864734 8.567291 9.540147 8.936923 6.359947 7.343187 6.635950 8.111907 5.676554 5.120745 1.795346 0.000000 2.335523 6.896993 9.140741 2.086817 4.148026 3.996470 5.571687 9.219333 3.366651 8.081021 10.142909 10.316027 6.565880 8.178389 5.179414 2.689780 6.120128 2.801485 4.223874 7.925584 6.690743 1.100366 6.953207 9.455508 9.868216 10.152653 4.890379 5.915449 5.724631 6.949154 4.679776 5.925754 1.811697 1.804934 0.000000 10.123562 3.821775 6.891821 8.536755 8.600342 6.708863 5.293090 2.108798 7.632382 4.252095 2.760183 5.078665 6.171268 7.806716 9.289528 8.055072 8.525071 8.987430 6.432552 3.279168 3.987231 9.953316 7.372050 3.947474 1.101870 6.383594 10.197835 9.684257 8.319083 9.300090 7.727820 5.573046 10.404266 10.127685 10.522853 0.000000 10.189536 3.812502 6.894642 8.543254 8.477351 6.672936 5.285779 2.109759 7.648729 4.252282 2.769533 5.087924 6.212458 7.783212 9.244292 8.033348 8.691803 8.968909 6.423263 3.275004 3.978870 9.973091 7.433457 3.953604 1.102008 6.390530 10.231620 9.470453 8.680375 9.504295 7.507761 5.573363 10.263511 10.298827 10.563255 1.795555 0.000000 8.627066 2.280525 6.976189 7.221532 6.946241 5.225607 4.201528 2.089296 6.470046 4.014950 3.366395 5.580999 4.570404 6.304542 7.655550 6.588947 7.012351 7.436691 5.161319 2.707743 2.809864 8.678544 5.823237 4.235009 1.099185 6.739402 8.608431 7.984375 6.926555 7.836421 6.028424 4.738785 9.105574 9.003748 9.171950 1.807045 1.807325 0.000000 11.941095 6.570521 3.243888 9.288395 11.071395 8.455623 6.037723 3.822481 7.936974 3.334290 2.499569 1.024036 9.727153 11.885847 12.231633 9.545132 11.948846 10.935198 7.395956 4.174625 5.636890 10.356846 11.116378 2.045032 4.960782 2.083123 12.987654 12.722242 11.601737 12.942494 10.273977 5.407921 10.452530 10.268214 11.299834 5.092324 5.105507 5.861195 0.000000 4.436117 2.746122 8.806362 4.412633 2.682407 2.364730 3.965526 5.740105 4.603148 6.157149 7.091025 8.557507 1.024713 3.358474 3.239738 3.202699 2.714141 3.336999 3.484808 5.080071 3.672885 5.725287 2.154046 7.220466 5.564676 9.200388 4.102213 3.847848 2.600973 3.737283 2.064577 4.988509 6.405636 6.269497 5.737467 6.097471 6.234381 4.541403 9.240603 0.000000 5.962205 2.759794 9.305342 5.903138 3.866419 3.705752 4.744082 5.436195 5.923182 6.421192 6.830454 8.650177 1.019850 2.708053 4.140459 4.709788 3.434062 4.821641 4.650536 5.153164 3.986950 7.267001 2.108676 7.258624 4.866148 9.499992 5.167228 4.365486 3.695506 4.208692 3.056997 5.747145 7.832019 7.863650 7.320588 5.410797 5.336082 3.770367 9.189900 1.719788 0.000000 6.949831 5.163870 11.715877 7.763746 4.766232 5.746647 7.138005 7.612639 8.058681 8.806305 8.987194 10.957443 2.563045 1.043697 4.274871 6.431953 3.358330 6.019759 6.888080 7.506370 6.404320 8.975621 1.976295 9.561394 6.772063 11.871216 5.248085 4.085735 4.076098 3.503504 4.262254 8.151653 9.552679 9.659034 8.784718 7.181954 7.059662 5.704778 11.423096 3.583612 2.424972 0.000000 12.250047 7.807105 2.084428 9.341071 11.763116 9.043811 6.594981 5.548264 7.944337 4.157920 4.444352 2.069091 10.934389 13.240879 13.049234 9.906328 12.954129 11.383425 7.787304 5.402450 6.663618 10.150701 12.325621 3.408752 6.884526 1.114995 13.684256 13.604022 12.531806 14.001711 11.075847 5.708267 10.114582 9.919642 11.188836 7.110184 7.119665 7.636056 2.259023 10.294333 10.549844 12.902125 0.000000 C12H17N11O3 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 0 346.2002999999998 AuxInfo=1/0/N:22,25,17,15,26,23,16,20,18,21,24,19,14,13,5,12,10,6,7,11,9,4,8,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,17.2,18.2,20.2,21.2,24.1,25.1,26.1/rA:43O1O1O1NNN2NNN2N2N2NNN2CC3CC3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;;s8;;;;s5;s4s6;s15;s1s5s16;s6s7s9;s8s10;s2s7s20;s4;s13s14s17;s10s11s12;s8;s3s12;s15;s15;s17;s17;s5;s7;s22;s22;s22;s25;s25;s25;s12;s13;s13;s14;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3067662 0.0967750 0.0741512 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= 18145 NPrTT= 94125 LenC2= 14187 LenP2D= 43198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.38D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 273 274 274 274 275 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1293.27570331072 -1291.75622124714 1.519482063580 -1292.86452544433 -1.108304197186 -1291.92283034771 0.941695096617 -1293.77339025641 -1.850559908694 -1293.78034810451 -0.006957848100 -1293.81956625711 -0.039218152601 -1293.82561322307 -0.006046965967 -1293.82649875563 -0.000885532558 -1293.82656917402 -0.000070418383 -1293.82659784252 -0.000028668509 -1293.82654263931 0.000055203210 -1293.82653920492 0.000003434390 -1293.82654484487 -0.000005639946 -1293.82654619346 -0.000001348588 -1293.82654666160 -0.000000468146 -1293.82654668123 -0.000000019627 -1293.82654668328 -0.000000002049 -1293.82654668343 -0.000000000146 -1293.82654668344 -0.000000000010 -1293.82654668 20 1.288243147869e+03 -7.553490930048e+03 2.705349484949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 402653184 MDV= 402474599 LenX= 402474599 LenY= 402387722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652456 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= 640000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 7.18D+02 1.22D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 4.23D+02 3.99D+00. 129 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.55D+00 1.07D-01. 129 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.04D-03 3.27D-03. 108 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 2.85D-07 3.95D-05. 24 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 2.34D-11 6.49D-07. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 4.20D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 650 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.448 1.567 287.886 -1.438 9.978 110.379 511.067 5.777 608.102 -1.785 39.006 183.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6048.400S Sat Oct 7 03:56:27 2017 -18.77542 -18.76512 -18.75125 -14.12565 -14.11603 -14.07422 -14.07121 -14.06357 -14.05606 -14.03580 -14.03366 -14.02957 -13.99923 -13.95243 -10.05125 -10.02607 -10.02518 -10.02501 -10.01908 -10.01013 -9.99995 -9.96657 -9.95960 -9.94947 -9.94028 -9.90294 -1.03618 -1.02763 -0.98597 -0.97540 -0.96038 -0.90485 -0.90045 -0.87155 -0.86454 -0.85302 -0.84445 -0.80447 -0.79450 -0.75879 -0.70662 -0.70276 -0.68670 -0.66271 -0.64288 -0.62645 -0.59362 -0.57756 -0.56008 -0.55453 -0.55139 -0.52896 -0.51789 -0.51034 -0.49374 -0.47460 -0.46746 -0.46581 -0.46461 -0.45846 -0.45482 -0.45163 -0.44670 -0.42993 -0.41799 -0.41236 -0.40064 -0.39363 -0.39048 -0.38437 -0.38331 -0.38179 -0.37225 -0.37042 -0.36195 -0.35122 -0.33156 -0.31767 -0.31628 -0.31300 -0.30915 -0.30486 -0.29534 -0.28663 -0.27841 -0.26560 -0.26210 -0.24040 -0.23538 -0.23031 -0.22687 -0.22438 -0.22319 -0.19275 -0.18902 -0.11464 -0.09378 -0.07255 -0.02734 -0.00264 0.00027 0.01852 0.03033 0.03427 0.05055 0.05362 0.06386 0.07349 0.07617 0.08495 0.08909 0.09819 0.10032 0.10722 0.11287 0.11422 0.12180 0.12520 0.13032 0.13308 0.13530 0.14328 0.14752 0.15403 0.15784 0.15926 0.16894 0.17281 0.17541 0.18246 0.18902 0.19158 0.19819 0.19969 0.20136 0.20656 0.21100 0.22056 0.22421 0.23331 0.23781 0.23816 0.24667 0.25083 0.26034 0.26381 0.26720 0.27566 0.28160 0.28624 0.29144 0.29856 0.30025 0.30561 0.30914 0.32055 0.32910 0.33436 0.33783 0.34276 0.34970 0.36123 0.36336 0.37113 0.37703 0.38320 0.38741 0.39179 0.39476 0.40410 0.41132 0.41773 0.42842 0.43215 0.43736 0.45038 0.45571 0.45835 0.46065 0.48578 0.49029 0.49381 0.49776 0.49995 0.50727 0.51121 0.51921 0.52408 0.52609 0.53276 0.55062 0.55234 0.56074 0.57698 0.58339 0.59060 0.59532 0.61222 0.62572 0.62917 0.63006 0.64454 0.65280 0.67744 0.68276 0.68381 0.69209 0.71364 0.71876 0.73687 0.75770 0.76875 0.77871 0.79033 0.80096 0.80573 0.81277 0.81921 0.83071 0.84165 0.84721 0.85651 0.87046 0.87625 0.88791 0.90028 0.91591 0.92527 0.93092 0.95287 0.96186 0.97299 0.98167 1.00608 1.01546 1.03110 1.04407 1.05089 1.05857 1.07493 1.07788 1.08910 1.09094 1.10587 1.11797 1.11869 1.12231 1.13773 1.16607 1.17356 1.19274 1.19523 1.21703 1.28784 1.29536 1.33326 1.36466 1.36965 1.39760 1.41750 1.43565 1.47498 1.47970 1.49002 1.51111 1.60193 1.68009 1.69492 22.30252 22.36833 22.39639 22.43423 22.43755 22.44088 22.51749 22.52651 22.57565 22.58702 22.59611 22.64495 31.39100 31.40301 31.42990 31.44724 31.46726 31.47482 31.48779 31.50498 31.52648 31.53742 31.55582 41.48729 41.53223 41.54352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N N N N N N N N N N N 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 -0.270032 -0.248986 -0.195649 -0.142879 -0.341243 -0.171173 -0.367613 -0.146513 -0.075040 -0.120625 -0.083821 -0.344191 -0.655178 -0.353282 -0.396382 0.179254 -0.431319 0.153729 0.088252 0.166098 0.146091 -0.615111 0.122551 0.068329 -0.614129 -0.060635 0.258783 0.244692 0.216650 0.247085 0.360471 0.400387 0.250687 0.255810 0.291895 0.254879 0.253898 0.287144 0.334669 0.366388 0.318368 0.197570 0.170119 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N N N N N N N N N C C C C C C C C C C C C -0.270032 -0.248986 -0.195649 -0.142879 0.019228 -0.171173 0.032774 -0.146513 -0.075040 -0.120625 -0.083821 -0.009522 0.029579 -0.155712 0.107093 0.179254 0.032416 0.153729 0.088252 0.166098 0.146091 0.183281 0.122551 0.068329 0.181792 0.109484 0.00000 -2.47815694e+00 -5.70645891e-01 -2.34763961e-01 3.23448275e+02 1.56714844e+00 2.87886289e+02 -1.43797699e+00 9.97782920e+00 1.10378598e+02 -6.3193 -3.5374 0.0002 0.0003 0.0006 1.2627 13.5670 25.8854 33.5976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4958 25.8198 33.5932 35.2522 43.4970 50.0566 62.1246 65.8667 81.6033 88.8173 107.9076 116.1300 124.5865 128.1872 143.2457 163.3592 183.5581 188.5304 217.6398 221.1181 234.8198 264.8979 275.9091 287.8065 294.1482 332.9931 367.6819 375.9631 395.5956 407.5082 418.8737 455.0651 482.0670 497.9131 508.5983 539.5116 584.5107 603.7874 608.9961 619.6713 653.3736 672.2963 676.1343 707.4338 717.5961 734.4314 739.5168 751.5750 753.7130 781.9670 806.5707 830.8283 834.6867 838.8953 846.6248 871.7906 873.6997 957.1093 973.0992 975.8323 983.1596 996.8883 1012.9361 1026.9686 1050.7827 1066.6873 1101.6333 1116.9903 1127.0904 1133.2659 1133.8339 1160.8368 1194.3822 1214.3121 1229.2031 1250.8673 1251.9828 1257.4426 1267.7638 1295.6758 1307.4277 1335.0983 1381.9938 1385.9742 1389.1837 1391.8458 1407.5497 1421.1039 1440.8448 1447.7537 1451.8104 1468.1114 1469.8255 1473.0640 1477.9056 1478.0860 1491.3632 1502.7196 1522.2156 1539.4591 1561.6364 1606.3517 1612.5917 1618.6037 1646.3468 1660.8713 2928.8232 3006.1920 3012.1148 3014.1571 3022.0641 3093.2931 3101.0564 3111.3716 3113.1834 3134.2645 3141.2705 3294.8722 3399.8566 3450.2300 3466.4782 3527.0757 3621.3001 7.1279 5.0491 6.1456 6.4719 4.9133 6.4160 5.7740 4.7387 4.4947 5.6177 2.8696 1.3775 1.1637 4.5811 6.1920 5.1901 4.5752 7.1222 4.5637 4.1631 3.9094 3.5152 3.8838 6.6730 3.4467 4.7751 5.3208 6.0271 5.2505 5.3310 7.2054 1.9894 1.8818 1.4571 4.6413 5.6755 5.9165 2.9077 1.8521 8.6960 1.1939 3.4970 3.4897 11.0803 8.7630 2.8862 6.6645 7.6553 9.3668 2.2507 2.4858 1.2124 2.1884 6.0466 1.3915 2.6796 7.6898 1.6061 2.2173 9.6444 7.0604 3.0081 2.6266 2.6806 1.9804 2.3853 1.5525 2.4237 2.8417 1.3184 1.3284 2.2438 1.4543 2.9285 1.3924 3.8618 4.6467 3.6855 5.3578 7.3061 1.3287 1.2975 1.6859 3.1174 2.9038 3.2363 2.5994 2.0655 1.4818 1.5498 1.1131 1.0961 1.7684 1.2816 1.0484 1.0628 1.3857 2.1112 2.2644 4.8393 4.8537 2.6895 6.2941 7.5137 1.5110 5.7562 1.0868 1.0652 1.0329 1.0330 1.0606 1.1022 1.1000 1.1026 1.1022 1.1039 1.1031 1.0753 1.0779 1.0769 1.0542 1.0771 1.0968 0.0008 0.0020 0.0041 0.0047 0.0055 0.0095 0.0131 0.0121 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