Gaussian 09 GINC-KIMIK2069 CBGUSER 000269349 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.16469999999987 0 1 AuxInfo=1/0/N:18,19,12,10,11,8,9,13,7,14,15,16,17,6,3,4,5,1,2/E:(4,5)(6,7)/CRV:8.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:39O1O1N2NNNCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s7;s3;s4s6s14;s1s5s14;s2s4s5;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5194.inp" -scrdir="/scratch/" chk=000269349.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 000269349 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 18 18 18 19 19 19 16 17 13 14 15 17 18 16 17 19 15 38 39 8 9 13 20 10 21 22 11 23 24 12 25 26 12 27 28 29 30 31 15 16 32 33 34 35 36 37 1.2163 1.217 1.2942 1.4207 1.4093 1.4453 1.4856 1.4517 1.4032 1.4893 1.3949 1.008 1.0241 1.5428 1.5428 1.5173 1.1207 1.5341 1.107 1.1066 1.5342 1.1065 1.107 1.5345 1.1059 1.1079 1.5345 1.108 1.1058 1.1058 1.1065 1.1035 1.4002 1.4521 1.1016 1.1133 1.1033 1.1028 1.1037 1.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 15 15 17 16 16 17 15 15 38 8 8 8 9 9 13 7 7 7 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 3 3 7 3 3 15 4 4 6 1 1 5 2 2 4 4 4 4 32 32 33 5 5 5 35 35 36 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 17 18 18 17 19 19 38 39 39 9 13 20 13 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 7 31 31 15 16 16 6 14 14 5 14 14 4 5 5 32 33 34 33 34 34 35 36 37 36 37 37 122.8513 122.2231 121.1117 116.5027 124.8061 118.7633 116.4271 119.7277 115.6892 114.1593 111.4998 109.8926 107.9478 109.9195 107.9555 109.5685 112.8072 108.6944 109.6255 109.4886 109.8544 106.1455 112.791 109.6332 108.6991 109.8474 109.4912 106.1555 111.4045 109.7519 109.8688 110.0002 109.7331 105.9361 111.3931 109.8609 109.7606 109.7403 110.0056 105.9347 111.0528 109.9174 109.836 109.9174 109.8382 106.1614 117.8308 127.0478 115.1213 114.9383 123.1662 121.8835 118.1438 119.7371 122.0347 117.0355 127.7635 115.1974 119.4111 124.5643 116.0221 110.9716 109.6885 111.1602 107.149 110.3912 107.3293 110.4353 110.6186 109.4899 108.6518 108.4943 109.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 14 14 13 13 17 17 18 18 15 15 18 18 15 15 15 17 17 17 17 17 19 19 16 16 19 19 16 16 16 17 17 17 38 38 39 39 9 9 9 13 13 13 20 20 20 8 8 8 13 13 13 20 20 20 8 8 9 9 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 3 3 16 16 3 3 15 15 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 13 13 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 7 31 15 16 6 14 6 14 2 5 2 5 32 33 34 32 33 34 1 14 1 14 2 4 2 4 35 36 37 35 36 37 4 14 4 14 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 3 31 3 31 3 31 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 4 6 4 6 1 5 1 5 -179.7591 0.1078 -176.281 4.9573 173.3489 -3.3773 -1.8545 -178.5807 -179.7562 0.7911 -4.3447 176.2027 -66.4035 175.3975 56.8599 118.1303 -0.0687 -118.6063 179.7127 0.3515 -0.9963 179.6425 -178.7182 0.7028 1.9759 -178.6031 -101.124 138.5551 18.2796 78.2258 -42.095 -162.3705 31.3986 -151.9548 174.3081 -9.0452 50.9171 -70.7082 173.6763 -71.2201 167.1546 51.5391 169.3332 47.7079 -67.9076 -50.9453 -173.6897 70.676 71.1765 -51.568 -167.2023 -169.3568 67.8987 -47.7356 -118.305 61.8123 118.6237 -61.259 0.1466 -179.7361 -53.8958 -175.9741 67.9248 67.2792 -54.7991 -170.9002 -176.527 61.3947 -54.7064 53.9558 -67.8609 176.0393 176.5805 54.7638 -61.336 -67.2162 170.9671 54.8673 56.0642 177.9161 -65.6328 177.9989 -60.1492 56.3019 -65.835 56.0169 172.468 -56.095 -177.9469 65.6007 65.7916 -56.0604 -172.5127 -178.0368 60.1113 -56.3411 -174.248 9.1574 4.5313 -172.0633 -3.609 175.6712 177.7133 -3.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10413 LenP2D= 33215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.24D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00253 0.00451 0.00456 0.00491 0.00583 0.00909 0.01024 0.01051 0.01249 0.01364 0.01536 0.01628 0.01785 0.01800 0.01845 0.01992 0.02322 0.03515 0.03586 0.03963 0.04091 0.04305 0.04420 0.04550 0.04652 0.04793 0.04836 0.05137 0.05445 0.05554 0.05990 0.06168 0.06725 0.07121 0.07339 0.07395 0.07627 0.07992 0.08070 0.08086 0.08127 0.08353 0.08365 0.08730 0.12061 0.12147 0.14077 0.14253 0.15464 0.15502 0.15624 0.15992 0.16002 0.16012 0.16022 0.16142 0.16209 0.17559 0.21252 0.22198 0.24175 0.24761 0.24993 0.25000 0.25008 0.25256 0.25898 0.26586 0.27296 0.27342 0.27869 0.28543 0.28931 0.29267 0.29427 0.30887 0.31725 0.32390 0.32821 0.32848 0.32884 0.32930 0.32936 0.32962 0.32972 0.33027 0.33044 0.33046 0.33120 0.33193 0.33275 0.33332 0.33381 0.33521 0.33766 0.34371 0.36053 0.36679 0.37895 0.39959 0.42816 0.43929 0.44860 0.45715 0.47260 0.48733 0.56443 0.71460 0.82040 0.96961 RFO step: Lambda=-2.31965318D-07. 1 2 3 0.00133554 0.00000180 0.00000000 0.00000168 0.00000034 0.00000034 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.40792 2.39251 2.48067 2.66867 2.62797 2.70079 2.78831 2.74586 2.63455 2.79771 2.58459 1.91610 1.94413 2.95567 2.94784 2.86053 2.09406 2.92484 2.09827 2.09177 2.92767 2.09258 2.09753 2.92443 2.09287 2.09433 2.92441 2.09425 2.09286 2.09230 2.09854 2.08105 2.67620 2.73683 2.08905 2.07880 2.08916 2.08314 2.08351 2.07807 2.17721 2.12845 2.10953 2.04520 2.19094 2.06349 2.02875 2.17113 1.96560 2.14645 1.91481 1.94525 1.88593 1.94873 1.90357 1.86344 1.97126 1.88161 1.91136 1.89877 1.92947 1.86782 1.97258 1.91626 1.88373 1.92518 1.89798 1.86439 1.93922 1.91327 1.91724 1.92256 1.90893 1.86101 1.94435 1.91909 1.91125 1.90632 1.92242 1.85848 1.94004 1.92474 1.90377 1.92300 1.90500 1.86559 2.09203 2.11355 2.07760 1.98354 2.20981 2.08983 2.09052 2.12189 2.07077 2.07906 2.19094 2.01319 2.11270 2.14847 2.02202 1.93613 1.86749 1.93533 1.90116 1.92082 1.90157 1.92188 1.92235 1.86652 1.89201 1.93121 1.93014 3.13497 -0.00229 -3.13308 0.01148 -3.13766 0.00579 0.00416 -3.13557 3.13691 -0.00446 -0.00491 3.13691 -1.07185 3.13975 1.06812 2.06997 -0.00162 -2.07325 -3.13597 0.00746 0.00454 -3.13521 3.13944 -0.00239 -0.00110 3.14027 -2.10957 2.08790 -0.01033 1.03104 -1.05467 3.13029 0.00151 3.14130 3.14034 -0.00306 0.92698 -1.17135 3.08547 -1.24055 2.94431 0.91794 3.00044 0.90211 -1.12426 -0.91930 -3.07681 1.18029 1.24621 -0.91131 -2.93739 -2.98184 1.14383 -0.88225 -1.86655 1.27080 2.26835 -0.87749 0.18925 -2.95658 -0.96735 -3.09645 1.14727 1.12112 -1.00798 -3.04744 -3.11583 1.03826 -1.00120 0.95540 -1.16056 3.08634 3.10799 0.99203 -1.04426 -1.13604 3.03119 0.99490 0.97088 3.10895 -1.13046 3.09456 -1.05055 0.99322 -1.14862 0.98946 3.03323 -0.96542 -3.10450 1.13520 1.15798 -0.98110 -3.02459 -3.08989 1.05422 -0.98927 -3.13905 0.00439 -0.00019 -3.13995 -0.00708 3.13254 3.13764 -0.00593 -0.00007 -0.00023 -0.00003 0.00007 -0.00001 0.00005 -0.00001 -0.00002 0.00008 -0.00001 -0.00005 0.00005 -0.00005 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00009 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00002 -0.00003 0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00003 0.00004 0.00001 0.00003 -0.00004 0.00006 0.00001 -0.00006 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 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0.00093 0.00014 0.00010 0.00010 0.00011 0.00006 0.00006 0.00022 0.00018 0.00017 0.00023 0.00025 0.00021 0.00001 0.00002 -0.00002 0.00008 0.00009 0.00005 -0.00016 -0.00011 -0.00007 -0.00011 -0.00006 -0.00002 -0.00009 -0.00004 0.00000 -0.00002 -0.00011 -0.00010 0.00002 -0.00007 -0.00005 0.00006 -0.00003 -0.00001 -0.00027 -0.00009 -0.00023 -0.00005 0.00008 -0.00006 0.00004 -0.00011 -0.00017 -0.00038 -0.00004 0.00017 0.00003 0.00018 0.00004 -0.00018 0.00023 -0.00001 -0.00010 0.00008 -0.00011 0.00004 -0.00013 0.00010 -0.00004 -0.00001 0.00001 0.00003 -0.00006 0.00003 0.00004 0.00001 0.00003 0.00004 -0.00005 0.00006 0.00002 0.00003 0.00003 -0.00002 -0.00012 0.00021 0.00005 -0.00003 -0.00008 -0.00002 0.00000 0.00001 0.00017 0.00013 -0.00018 0.00005 0.00016 -0.00009 -0.00007 0.00002 0.00015 -0.00017 -0.00001 -0.00007 0.00004 -0.00013 0.00012 0.00007 -0.00004 0.00004 -0.00009 0.00011 0.00001 -0.00001 -0.00005 -0.00003 0.00009 -0.00008 0.00016 -0.00008 0.00009 0.00003 -0.00009 0.00003 -0.00001 -0.00006 0.00000 0.00004 0.00005 -0.00001 0.00001 -0.00009 0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00006 -0.00004 0.00014 -0.00010 0.00001 -0.00006 0.00005 -0.00023 -0.00005 0.00027 0.00005 0.00002 -0.00007 0.00018 0.00006 -0.00024 0.00023 0.00000 -0.00023 -0.00041 0.00020 0.00020 0.00009 0.00006 0.00000 0.00013 -0.00005 -0.00023 0.00003 0.00006 0.00007 0.00013 0.00098 0.00103 0.00056 0.00061 -0.00026 -0.00092 0.00015 -0.00051 -0.00398 -0.00362 -0.00373 -0.00439 -0.00402 -0.00413 0.00012 0.00048 -0.00012 0.00024 -0.00052 0.00015 -0.00029 0.00038 -0.00062 -0.00087 -0.00063 -0.00083 -0.00108 -0.00084 0.00166 0.00162 -0.00092 -0.00096 0.00004 -0.00010 -0.00005 0.00027 0.00013 0.00018 0.00020 0.00006 0.00011 -0.00024 -0.00008 -0.00001 -0.00043 -0.00027 -0.00021 -0.00035 -0.00018 -0.00012 0.00070 0.00067 0.00086 0.00083 0.00075 0.00072 0.00019 0.00007 0.00017 0.00028 0.00016 0.00026 0.00033 0.00021 0.00031 0.00020 0.00019 0.00024 0.00006 0.00005 0.00010 0.00001 0.00000 0.00005 -0.00021 -0.00014 -0.00020 -0.00009 -0.00002 -0.00008 -0.00014 -0.00007 -0.00013 0.00006 0.00000 0.00006 0.00010 0.00004 0.00011 -0.00001 -0.00007 0.00000 -0.00028 -0.00023 -0.00033 -0.00028 -0.00006 -0.00044 0.00000 -0.00039 2.40775 2.39213 2.48063 2.66884 2.62800 2.70097 2.78836 2.74568 2.63478 2.79770 2.58449 1.91617 1.94402 2.95571 2.94771 2.86063 2.09402 2.92483 2.09828 2.09180 2.92761 2.09262 2.09757 2.92444 2.09290 2.09438 2.92436 2.09431 2.09289 2.09233 2.09856 2.08103 2.67607 2.73704 2.08910 2.07877 2.08908 2.08312 2.08351 2.07809 2.17738 2.12858 2.10936 2.04524 2.19111 2.06340 2.02868 2.17114 1.96575 2.14628 1.91480 1.94518 1.88597 1.94860 1.90369 1.86352 1.97123 1.88165 1.91127 1.89888 1.92948 1.86781 1.97253 1.91622 1.88382 1.92510 1.89813 1.86431 1.93931 1.91330 1.91714 1.92259 1.90892 1.86096 1.94435 1.91913 1.91129 1.90630 1.92243 1.85839 1.94005 1.92476 1.90378 1.92304 1.90498 1.86552 2.09199 2.11369 2.07750 1.98354 2.20975 2.08989 2.09029 2.12185 2.07104 2.07910 2.19095 2.01313 2.11287 2.14853 2.02178 1.93636 1.86749 1.93510 1.90075 1.92102 1.90177 1.92197 1.92241 1.86652 1.89214 1.93116 1.92991 3.13500 -0.00223 -3.13300 0.01161 -3.13668 0.00682 0.00473 -3.13496 3.13665 -0.00537 -0.00476 3.13640 -1.07583 3.13614 1.06439 2.06558 -0.00564 -2.07738 -3.13585 0.00794 0.00443 -3.13497 3.13892 -0.00224 -0.00138 3.14065 -2.11019 2.08703 -0.01095 1.03021 -1.05576 3.12945 0.00317 -3.14027 3.13942 -0.00402 0.92701 -1.17145 3.08542 -1.24029 2.94444 0.91812 3.00063 0.90217 -1.12415 -0.91953 -3.07689 1.18028 1.24578 -0.91158 -2.93760 -2.98218 1.14365 -0.88237 -1.86585 1.27147 2.26921 -0.87665 0.19000 -2.95587 -0.96717 -3.09638 1.14744 1.12140 -1.00782 -3.04717 -3.11549 1.03847 -1.00088 0.95559 -1.16038 3.08658 3.10804 0.99207 -1.04416 -1.13603 3.03119 0.99496 0.97067 3.10881 -1.13066 3.09447 -1.05057 0.99314 -1.14876 0.98938 3.03309 -0.96536 -3.10450 1.13526 1.15807 -0.98106 -3.02449 -3.08990 1.05415 -0.98927 -3.13933 0.00415 -0.00052 -3.14023 -0.00714 3.13209 3.13764 -0.00632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000025 0.009062 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.712603e-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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 18 18 18 19 19 19 16 17 13 14 15 17 18 16 17 19 15 38 39 8 9 13 20 10 21 22 11 23 24 12 25 26 12 27 28 29 30 31 15 16 32 33 34 35 36 37 1.2742 1.2661 1.3127 1.4122 1.3907 1.4292 1.4755 1.453 1.3941 1.4805 1.3677 1.014 1.0288 1.5641 1.5599 1.5137 1.1081 1.5478 1.1104 1.1069 1.5493 1.1073 1.11 1.5475 1.1075 1.1083 1.5475 1.1082 1.1075 1.1072 1.1105 1.1012 1.4162 1.4483 1.1055 1.1001 1.1055 1.1024 1.1025 1.0997 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 15 15 17 16 16 17 15 15 38 8 8 8 9 9 13 7 7 7 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 3 3 7 3 3 15 4 4 6 1 1 5 2 2 4 4 4 4 32 32 33 5 5 5 35 35 36 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 17 18 18 17 19 19 38 39 39 9 13 20 13 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 7 31 31 15 16 16 6 14 14 5 14 14 4 5 5 32 33 34 33 34 34 35 36 37 36 37 37 124.745 121.9515 120.8674 117.1811 125.5319 118.2292 116.2388 124.3965 112.6208 122.9825 109.7107 111.4547 108.0556 111.6539 109.0665 106.7674 112.945 107.8086 109.513 108.7917 110.5506 107.0184 113.0206 109.7934 107.93 110.3047 108.7461 106.8219 111.1092 109.6223 109.8495 110.1546 109.3739 106.6281 111.4033 109.9557 109.5063 109.2238 110.1464 106.483 111.1559 110.2796 109.0782 110.1799 109.1482 106.8902 119.8647 121.0973 119.0375 113.6483 126.6128 119.7386 119.7779 121.5756 118.6464 119.1211 125.5313 115.3475 121.0486 123.0983 115.8531 110.9322 106.9994 110.8865 108.9284 110.0551 108.9518 110.1154 110.1425 106.9439 108.4041 110.65 110.5889 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 14 14 13 13 17 17 18 18 15 15 18 18 15 15 15 17 17 17 17 17 19 19 16 16 19 19 16 16 16 17 17 17 38 38 39 39 9 9 9 13 13 13 20 20 20 8 8 8 13 13 13 20 20 20 8 8 9 9 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 3 3 16 16 3 3 15 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 13 13 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 7 31 15 16 6 14 6 14 2 5 2 5 32 33 34 32 33 34 1 14 1 14 2 4 2 4 35 36 37 35 36 37 4 14 4 14 10 21 22 10 21 22 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 244.16469999999987 AuxInfo=1/0/N:18,19,12,10,11,8,9,13,7,14,15,16,17,6,3,4,5,1,2/E:(4,5)(6,7)/CRV:8.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:39O1O1N2NNNCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s7;s3;s4s6s14;s1s5s14;s2s4s5;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.599453 0.000000 2.983683 5.504224 0.000000 4.080133 2.301655 3.684425 0.000000 2.278636 2.321166 3.789823 2.416037 0.000000 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1.17446 0.81391 0.79155 0.19038 0.82532 0.87563 0.82813 0.01616 0.11669 0.13308 1.17439 0.81440 0.78923 0.13681 0.88052 0.83310 0.81513 0.05661 0.14138 0.13952 1.17422 0.81439 0.73021 0.72120 0.87113 0.89199 0.93012 0.17625 0.16416 0.18504 1.17424 0.81438 0.73345 0.70268 0.96753 0.83290 0.88632 0.18437 0.14942 0.16404 0.51158 0.27997 0.51536 0.28119 0.51508 0.27423 0.51509 0.27464 0.51540 0.28192 0.51614 0.28410 0.51542 0.26622 0.51525 0.26498 0.51616 0.28429 0.51636 0.28289 0.51513 0.29583 0.50779 0.20260 0.51272 0.25676 0.49511 0.21011 0.50893 0.24124 0.51031 0.24598 0.50687 0.24229 0.50138 0.23026 0.50134 0.18483 0.47794 0.17247 -0.2277 -3.0774 -2.7060 4.1043 -115.0804 -105.5228 -108.8338 7.9140 6.0906 7.4648 -5.2681 4.2896 0.9786 7.9140 6.0906 7.4648 39.7216 33.8584 -68.0152 -45.5510 -21.6592 -49.1046 -31.2947 1.9939 -40.3377 -23.0180 -7472.8404 -1201.5513 -782.2907 -109.3157 68.7856 -241.1449 -180.6332 -57.0923 -216.2188 -1271.2327 -1266.6542 -289.7386 -15.9285 1.6359 -73.5941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.16469999999987 AuxInfo=1/0/N:18,19,12,10,11,8,9,13,7,14,15,16,17,6,3,4,5,1,2/E:(4,5)(6,7)/CRV:8.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:39O1O1N2NNNCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s7;s3;s4s6s14;s1s5s14;s2s4s5;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.692712 0.000000 3.032564 5.556085 0.000000 4.135378 2.347769 3.673003 0.000000 2.353096 2.339717 3.803855 2.392481 0.000000 4.812143 4.733836 2.639983 2.386165 4.141731 0.000000 4.380131 7.931674 2.448168 6.120879 5.957827 4.758585 0.000000 5.058463 8.712466 3.447563 6.962705 6.724055 5.624877 1.564073 0.000000 4.951629 8.844844 3.611431 7.180852 6.770171 5.951411 1.559930 2.554502 0.000000 4.988237 9.142254 4.322274 7.696174 6.981963 6.741386 2.594103 1.547759 2.988420 0.000000 4.889082 9.278019 4.460596 7.902550 7.035866 7.022563 2.593023 2.984772 1.549257 2.553115 0.000000 5.524229 9.952852 5.072803 8.562712 7.701667 7.618461 3.028066 2.552590 2.558302 1.547544 1.547531 0.000000 2.935376 6.490476 1.312712 4.842565 4.453661 3.941677 1.513725 2.543548 2.543105 3.180967 3.186697 3.790936 0.000000 2.421984 4.154473 1.412197 2.449895 2.451662 2.394434 3.789549 4.684369 4.823930 5.339160 5.470056 6.121516 2.414658 0.000000 3.673820 3.615304 2.367341 1.390661 2.774083 1.367704 4.795666 5.675769 5.911899 6.527709 6.741760 7.383627 3.617878 1.416182 0.000000 1.274215 3.690008 2.555652 2.863693 1.453048 3.718394 4.537344 5.325356 5.345263 5.591355 5.619427 6.280795 3.025286 1.448267 2.477465 0.000000 3.655937 1.266061 4.291943 1.429197 1.394143 3.707640 6.666868 7.468660 7.602092 7.941528 8.076408 8.748813 5.233128 2.888553 2.465796 2.531708 0.000000 5.610150 2.765620 4.855594 1.475511 3.733728 2.828053 7.261354 8.087453 8.366859 8.953900 9.215213 9.865672 6.109657 3.803082 2.493307 4.339109 2.479185 0.000000 2.780017 2.753062 5.063422 3.737991 1.480486 5.621901 6.981671 7.667010 7.633883 7.662367 7.639006 8.283578 5.472524 3.810554 4.254368 2.517587 2.441419 4.920491 0.000000 5.035360 8.027880 2.496931 6.007128 6.269851 4.283679 1.108129 2.179139 2.188763 3.524141 3.531064 3.984347 2.118285 3.905648 4.625173 4.934926 6.769170 6.980221 7.444547 0.000000 6.131727 9.687833 4.290497 7.825974 7.757121 6.255699 2.177497 1.110354 2.823198 2.176153 3.382238 2.816949 3.473005 5.610576 6.493150 6.360391 8.436767 8.863517 8.743946 2.428189 0.000000 5.044125 8.282397 3.297565 6.503388 6.440370 5.162817 2.197309 1.106917 3.515096 2.196277 3.993945 3.516908 2.734061 4.414726 5.258900 5.137701 7.068629 7.551506 7.446454 2.536744 1.782582 0.000000 4.857412 8.520089 3.589380 6.900360 6.522467 5.760999 2.197610 3.518394 1.107348 3.995038 2.194782 3.519484 2.736066 4.667403 5.690528 5.172997 7.309256 8.059418 7.386349 2.560171 3.834607 4.361629 0.000000 6.040857 9.808460 4.425626 8.024023 7.796814 6.556803 2.175198 2.828477 1.109965 3.395865 2.176581 2.830088 3.472321 5.729367 6.704312 6.376381 8.556584 9.123946 8.712908 2.435276 2.643542 3.834457 1.780351 0.000000 5.842308 9.877790 5.205596 8.454510 7.770350 7.478040 3.544395 2.184809 3.991020 1.107500 3.514250 2.191463 4.166400 6.186732 7.311279 6.433582 8.704300 9.670145 8.414350 4.343355 2.491854 2.528354 5.040887 4.218267 0.000000 4.104072 8.345380 4.012589 7.102363 6.146527 6.472997 2.889177 2.188314 3.408062 1.108274 2.838784 2.181988 2.908585 4.788542 6.051983 4.810536 7.187839 8.426039 6.711738 3.901334 3.095130 2.518706 4.238691 4.083643 1.776878 0.000000 3.983286 8.508567 4.178216 7.345101 6.217835 6.789110 2.896971 3.413992 2.190964 2.841079 1.108228 2.179998 2.925077 4.950277 6.302702 4.852466 7.351673 8.725644 6.689285 3.916826 4.079880 4.249882 2.514828 3.095794 3.849706 2.677920 0.000000 5.699598 10.092797 5.400573 8.773708 7.854477 7.906347 3.541231 3.984372 2.184626 3.514085 1.107496 2.191345 4.173603 6.379188 7.635444 6.476566 8.914663 10.080346 8.380374 4.350389 4.198487 5.036751 2.526655 2.485685 4.356572 3.849823 1.775161 0.000000 5.812038 10.393906 5.873108 9.200750 8.091388 8.468858 4.037717 3.514932 3.518631 2.192837 2.191550 1.107196 4.575997 6.779469 8.105611 6.727489 9.237587 10.558800 8.492781 5.044218 3.826808 4.362683 4.361377 3.837797 2.536835 2.502865 2.495929 2.536544 0.000000 6.536502 10.853972 5.722896 9.324470 8.647448 8.151514 3.424047 2.825808 2.835564 2.179802 2.180702 1.110499 4.501297 6.896303 8.077128 7.207400 9.626178 10.563165 9.308704 4.175031 2.635427 3.834275 3.843623 2.655006 2.498929 3.092941 3.091821 2.498441 1.781446 0.000000 2.202222 6.405588 2.104580 5.111010 4.176092 4.689697 2.263261 3.013939 2.851223 3.100434 2.950126 3.579069 1.101245 2.695129 4.076405 2.733291 5.198830 6.497074 4.940528 3.109364 4.032032 3.286361 3.026965 3.908623 4.106249 2.525796 2.338374 3.913732 4.137251 4.488059 0.000000 6.109063 3.512338 5.060089 2.136517 4.379544 2.837789 7.381225 8.350585 8.388320 9.317451 9.359277 10.124156 6.334912 4.165272 2.826345 4.851881 3.210359 1.105476 5.593420 6.983815 9.049849 7.900561 7.974550 9.081433 10.092376 8.877174 8.932774 10.157852 10.877835 10.760978 6.814046 0.000000 5.997912 2.204426 5.722271 2.082389 3.848298 3.899282 8.161875 8.973761 9.226508 9.734991 9.977134 10.640362 6.920049 4.532189 3.368413 4.769726 2.459793 1.100055 4.770676 7.959854 9.802439 8.436065 8.893478 10.038476 10.445839 9.121712 9.400830 10.829049 11.265806 11.397174 7.180260 1.794759 0.000000 6.100805 3.516869 5.056672 2.135992 4.377371 2.837548 7.373871 8.034528 8.615986 8.970315 9.502120 10.008019 6.327760 4.160393 2.824242 4.845716 3.211092 1.105534 5.592915 7.030558 8.758842 7.375686 8.427302 9.309148 9.589750 8.490921 9.086423 10.426968 10.731467 10.655028 6.803777 1.811763 1.795068 0.000000 3.543525 2.720968 5.722850 4.067443 2.128275 6.083076 7.673198 8.201712 8.443982 8.164719 8.417556 8.915966 6.174191 4.446710 4.742982 3.249144 2.726747 5.089013 1.102350 8.132026 9.290472 7.862787 8.287190 9.511440 8.813274 7.173387 7.478659 9.212621 9.087277 9.948301 5.662168 5.909229 4.797792 5.631322 0.000000 3.533487 2.740208 5.709164 4.073669 2.128764 6.079687 7.657392 8.484312 8.189179 8.513713 8.229757 9.016087 6.159514 4.438583 4.740561 3.241938 2.736925 5.101627 1.102547 8.072110 9.538551 8.330099 7.807981 9.266519 9.325172 7.594829 7.264765 8.881891 9.227945 10.032143 5.649514 5.640136 4.816946 5.923091 1.788358 0.000000 2.221752 3.826292 4.990737 4.477990 2.085678 6.051929 6.597653 7.220272 7.118135 7.027065 6.931717 7.546923 5.131402 3.937794 4.706757 2.498741 3.338339 5.786211 1.099670 7.202911 8.311112 7.104708 6.923389 8.219243 7.777370 6.036478 5.924228 7.632715 7.654832 8.607719 4.415634 6.421808 5.757585 6.416316 1.810925 1.810419 0.000000 5.735686 4.915914 3.647193 2.657101 4.782829 1.013954 5.675889 6.503151 6.863620 7.679001 7.992819 8.579048 4.941362 3.344502 2.113187 4.580814 4.081467 2.526597 6.240608 5.100137 7.060801 5.987738 6.646751 7.400943 8.374585 7.439898 7.788662 8.860381 9.450187 9.068543 5.703648 2.354533 3.623262 2.358347 6.621999 6.621340 6.790610 0.000000 4.810644 5.586755 2.116967 3.267065 4.642000 1.028791 3.894213 4.772050 5.114600 5.994378 6.275944 6.836200 3.314356 2.459868 2.002858 3.903541 4.467631 3.853308 6.103998 3.313930 5.321008 4.372158 4.997679 5.636671 6.733875 5.859037 6.170421 7.156906 7.747675 7.287345 4.218855 3.821223 4.916020 3.820468 6.632224 6.624571 6.370296 1.795065 0.000000 0.7838448 0.1781057 0.1547958 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= 222 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10378 LenP2D= 33047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.26D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -875.258509602584 -874.889743124729 0.368766477855 -875.568952667186 -0.679209542458 -875.692253782023 -0.123301114837 -875.725567812239 -0.033314030216 -875.731553505055 -0.005985692816 -875.732631902324 -0.001078397269 -875.732695979885 -0.000064077561 -875.732706549105 -0.000010569220 -875.732800373791 -0.000093824686 -875.732799979584 0.000000394207 -875.732800863704 -0.000000884120 -875.732801100563 -0.000000236860 -875.732801175543 -0.000000074980 -875.732801178752 -0.000000003209 -875.732801179016 -0.000000000264 -875.732801179043 -0.000000000027 -875.732801179008 0.000000000035 -875.732801179 18 8.719528217675e+02 -4.973914672830e+03 1.760386863526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.95780235e-02 -1.21076036e+00 -1.06463136e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.055375818 0.045512900 0.031668161 -0.063363210 0.015931493 0.012459477 -0.023129616 -0.006004691 0.001622288 0.005322019 -0.005258128 0.001643137 -0.010433623 -0.002418075 -0.002639513 0.003730042 0.014346402 0.001115188 -0.005135946 -0.007542032 -0.006993216 0.002822823 -0.006514852 0.003646910 0.002311873 0.002400383 -0.007144783 0.001390562 -0.000718401 0.007298572 0.000820470 0.007347559 -0.001980629 0.003130202 0.005209635 0.004476201 0.028749524 -0.001037761 -0.002942359 0.012809113 -0.002014160 -0.003721185 -0.013914261 -0.005792980 -0.000484141 -0.055596672 -0.036467730 -0.025817560 0.057881880 -0.014208739 -0.013660025 -0.005127754 0.002665247 0.004044670 0.002866480 0.003186515 -0.001096764 -0.004422674 0.006404134 0.005711488 0.002399267 0.000260062 -0.000893099 -0.000683146 -0.000953887 -0.000299479 -0.000768340 -0.000541412 -0.000846031 0.002445138 -0.000603210 0.000176496 0.000700145 -0.000752810 0.000958498 -0.000009872 0.000992356 -0.000230694 0.000062821 -0.000049172 0.000971874 0.000574159 0.000864107 -0.000986384 0.000448033 0.001073606 0.000882736 0.001194133 -0.001869526 -0.001641299 -0.008174185 -0.003183379 -0.001882765 0.001069132 -0.000885643 -0.002931138 0.010466901 0.001792964 -0.000579543 0.003159763 -0.000999575 -0.000579029 -0.000861035 -0.000678341 0.000554780 0.000342914 -0.003775693 -0.001015581 -0.000968826 -0.006560892 -0.002265681 -0.011074402 -0.005004124 -0.003840434 0.003590346 0.005847852 0.007240856 0.063363210 0.013953116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -875.749601987665 -875.749624202789 -0.000022215123 -875.749623786185 0.000000416604 -875.749624278660 -0.000000492475 -875.749624284836 -0.000000006176 -875.749624287397 -0.000000002561 -875.749624287646 -0.000000000249 -875.749624287682 -0.000000000036 -875.749624287684 -0.000000000001 -875.749624288 9 8.715243084255e+02 -4.955383088354e+03 1.751313535402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747327 -18.733158 -14.076319 -14.052654 -14.035502 -13.997295 -10.041734 -10.013996 -10.002892 -9.952255 -9.932158 -9.919948 -9.918403 -9.895118 -9.886356 -9.885819 -9.881809 -9.881687 -9.881581 -0.986488 -0.942692 -0.921272 -0.862817 -0.849222 -0.832018 -0.746631 -0.718257 -0.676915 -0.659527 -0.658732 -0.651143 -0.606326 -0.585924 -0.554881 -0.543054 -0.536736 -0.516601 -0.485858 -0.476924 -0.469152 -0.453280 -0.449533 -0.428877 -0.411730 -0.409389 -0.407786 -0.390840 -0.384521 -0.380300 -0.375463 -0.371093 -0.361335 -0.356074 -0.349661 -0.337252 -0.331708 -0.329630 -0.322419 -0.319314 -0.301635 -0.296637 -0.282000 -0.267100 -0.251430 -0.250519 -0.247873 -0.240004 -0.227144 -0.220669 -0.190583 -0.178640 -0.058759 -0.045202 -0.012695 0.036224 0.061316 0.087788 0.089780 0.093206 0.097389 0.102371 0.103405 0.112111 0.114466 0.119123 0.130292 0.136030 0.146283 0.147236 0.152293 0.156066 0.161128 0.172490 0.177812 0.181986 0.183127 0.189095 0.190434 0.193272 0.194311 0.194676 0.206753 0.208416 0.216096 0.222534 0.225085 0.228972 0.234937 0.236496 0.242715 0.246885 0.250212 0.268821 0.284070 0.285822 0.287023 0.287196 0.302511 0.308055 0.310957 0.315475 0.320701 0.324275 0.332204 0.347756 0.350239 0.351436 0.362404 0.363939 0.377442 0.390013 0.396812 0.408666 0.413360 0.417207 0.435856 0.439469 0.442894 0.451524 0.460990 0.462671 0.477960 0.484167 0.489875 0.494599 0.496887 0.498808 0.516339 0.523781 0.531716 0.549039 0.555478 0.604010 0.611237 0.642080 0.651934 0.669774 0.674918 0.695817 0.707139 0.707420 0.734905 0.751529 0.774332 0.786071 0.811361 0.822181 0.835125 0.844927 0.858202 0.872155 0.880749 0.905411 0.929351 0.941114 0.946383 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2.627570 2.942489 2.637588 2.537094 2.771766 2.909573 3.017673 2.906121 2.762303 2.904749 2.738627 2.905959 2.954237 3.058078 2.876553 2.829945 3.131219 2.935170 2.563583 2.778013 2.904136 2.657911 2.658012 2.829236 2.582694 2.724863 2.732553 2.765678 2.796950 2.711084 2.772770 2.708525 2.813348 2.953171 2.681994 2.974977 2.875659 2.987855 2.942935 3.622835 3.160818 3.195377 3.604859 3.588250 4.076883 5.180692 5.145938 57.404869 57.400133 57.419591 57.394360 57.406043 57.399750 57.399779 57.412937 57.403623 57.370341 57.383374 57.382692 57.393075 80.072253 80.073708 80.072447 80.067084 105.844615 105.842527 8.715243084255D+02 PT4746.300S 2018-02-28T12:50:13.000+01:00 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 O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.262690 -0.241487 -0.069764 -0.224240 -0.230215 -0.614658 -0.126113 -0.432040 -0.431590 -0.421729 -0.422430 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22.40336 22.46910 22.53406 22.55768 22.56850 22.58438 22.61175 22.64911 22.67799 22.68094 22.69917 22.71214 31.45134 31.48257 31.51208 31.57107 41.54749 41.57916 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74733 -18.73316 -14.07632 -14.05265 -14.03550 -13.99729 -10.04173 -10.01400 -10.00289 -9.95225 -9.93216 -9.91995 -9.91840 -9.89512 -9.88636 -9.88582 -9.88181 -9.88169 -9.88158 -0.98649 -0.94269 -0.92127 -0.86282 -0.84922 -0.83202 -0.74663 -0.71826 -0.67691 -0.65953 -0.65873 -0.65114 -0.60633 -0.58592 -0.55488 -0.54305 -0.53674 -0.51660 -0.48586 -0.47692 -0.46915 -0.45328 -0.44953 -0.42888 -0.41173 -0.40939 -0.40779 -0.39084 -0.38452 -0.38030 -0.37546 -0.37109 -0.36134 -0.35607 -0.34966 -0.33725 -0.33171 -0.32963 -0.32242 -0.31931 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13251 0.85920 0.96899 0.87056 1.18885 1.10206 1.08854 0.37234 0.33576 0.38737 1.13251 0.85919 0.97143 0.86139 1.02772 1.22656 1.12835 0.23587 0.42578 0.40843 1.15963 0.83046 0.87284 0.72510 0.93084 1.07111 0.95589 -0.07034 0.31360 0.31985 1.15913 0.83110 0.82053 0.70695 0.96346 1.02617 1.11235 0.05058 0.19740 0.32999 1.15924 0.83098 0.82691 0.71656 0.96691 1.01577 1.09175 0.06071 0.20308 0.34054 1.15903 0.83133 0.81863 0.74889 1.02423 1.02135 1.11450 0.24332 0.27134 0.41653 1.17432 0.81405 0.72186 0.61479 0.86343 0.88397 0.87838 0.04394 0.05712 0.06705 1.17433 0.81422 0.72390 0.64178 0.89547 0.88328 0.86636 0.16655 0.16969 0.08972 1.17432 0.81423 0.72245 0.64692 0.89539 0.86874 0.88424 0.16166 0.09010 0.16689 1.17429 0.81428 0.72210 0.63087 0.90011 0.87214 0.88367 0.17105 0.09228 0.14488 1.17429 0.81428 0.72241 0.62744 0.90050 0.88298 0.87197 0.18400 0.14863 0.09203 1.17431 0.81428 0.72355 0.62331 0.88263 0.88582 0.88237 0.15740 0.12036 0.11593 1.17445 0.81403 0.76940 0.52678 0.89094 0.87949 0.78478 0.00446 0.22018 0.22018 1.17411 0.81419 0.73964 0.37482 0.84558 0.89861 0.91723 -0.02187 0.09523 0.19624 1.17441 0.81399 0.77541 0.25602 0.86396 0.86608 0.81606 -0.02973 0.04164 0.11763 1.17452 0.81395 0.78853 0.22085 0.81169 0.87097 0.81332 0.02951 0.11010 0.15070 1.17442 0.81442 0.78848 0.14390 0.87078 0.82793 0.81208 0.04767 0.14624 0.15219 1.17422 0.81437 0.73148 0.72394 0.88661 0.87710 0.93581 0.17924 0.14951 0.18412 1.17424 0.81435 0.73516 0.70388 0.96997 0.82598 0.89659 0.17807 0.13114 0.17725 0.51542 0.27951 0.51367 0.29197 0.51476 0.27482 0.51437 0.27999 0.51381 0.28849 0.51515 0.28892 0.51452 0.26759 0.51487 0.26443 0.51504 0.28745 0.51545 0.28302 0.51367 0.30201 0.50885 0.19890 0.50966 0.25303 0.49914 0.20277 0.50961 0.25294 0.50900 0.24519 0.50904 0.24551 0.50276 0.22341 0.49216 0.17250 0.46580 0.16661 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 O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.306172 -0.277249 -0.108983 -0.197648 -0.212451 -0.649163 -0.118905 -0.425297 -0.424955 -0.405678 -0.418532 -0.379947 -0.284691 -0.033784 0.304529 0.215863 0.221889 -0.656384 -0.606628 0.205064 0.194359 0.210413 0.205643 0.197707 0.195931 0.217898 0.220692 0.197515 0.201530 0.184319 0.292245 0.237315 0.298091 0.237451 0.245803 0.245453 0.273827 0.335335 0.367596 0.00000 5.34875643e-02 -1.63581919e+00 -1.04131822e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1360 -4.1578 -2.6468 4.9307 -116.2369 -102.9382 -111.7483 9.1927 6.2349 5.9993 -5.9291 7.3696 -1.4405 9.1927 6.2349 5.9993 66.7534 6.9957 -62.3176 -52.7438 -21.3847 -53.8172 -21.7068 5.1947 -40.8653 -20.8152 -7806.8545 -1155.9802 -772.4520 -129.4737 144.4772 -199.4893 -170.8184 -13.4364 -219.6806 -1281.3445 -1314.5101 -301.0293 -12.8805 22.3708 -83.3251 0 -875.7496243 6.222E-9 5.532E-5 -4.408116,5.4791069,-1.0709909,6.83455,4.635517,4.4603665 C01 [X(C13H20N4O2)] 0.0534876 -1.6358192 -1.0413182 @ -0.000044194 -0.000047317 -0.000013481 0.000227798 -0.000027586 -0.000002196 0.000083587 0.000016558 0.000028197 0.000050192 -0.000058928 -0.000004172 0.000104241 -0.000020942 -0.000000492 0.000027138 0.000074835 0.000054466 0.000045746 -0.000019173 -0.000059704 0.000022101 -0.000010433 0.000014266 -0.000013351 -0.000010089 0.000046246 0.000008402 -0.000011435 -0.000014108 0.000006034 -0.000020723 0.000002511 -0.000021599 0.000011240 0.000005686 -0.000056868 0.000007998 -0.000046673 -0.000115563 -0.000101362 -0.000054021 0.000087059 0.000015513 0.000017225 0.000029461 0.000164675 0.000103061 -0.000390872 0.000065751 -0.000030461 0.000018837 -0.000015676 0.000021037 -0.000012303 -0.000042981 -0.000003472 -0.000004359 0.000021452 0.000011811 0.000002358 -0.000007493 -0.000010962 -0.000015133 -0.000008157 -0.000011190 -0.000007773 0.000014543 -0.000004047 0.000006570 0.000002970 -0.000019772 0.000006692 -0.000014770 0.000002722 -0.000012329 -0.000006756 0.000003474 -0.000010895 0.000015191 0.000018918 0.000001370 0.000012311 0.000003162 0.000008165 -0.000002513 0.000011495 0.000012408 -0.000008481 -0.000006303 0.000014244 -0.000006646 0.000009276 -0.000034980 0.000023611 -0.000020333 0.000017101 0.000002010 -0.000018527 0.000015576 0.000013175 -0.000016352 0.000010178 0.000002105 0.000021452 0.000014830 0.000002362 0.000015951 -0.000002012 -0.000003717 0.000015608 -0.000023540 -0.000028524 -0.000037176 -0.000054315 0.000007403 -0.000033119 244.16469999999987 AuxInfo=1/0/N:18,19,12,10,11,8,9,13,7,14,15,16,17,6,3,4,5,1,2/E:(4,5)(6,7)/CRV:8.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:39O1O1N2NNNCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s7;s3;s4s6s14;s1s5s14;s2s4s5;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000269349 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.16469999999987 0 1 AuxInfo=1/0/N:18,19,12,10,11,8,9,13,7,14,15,16,17,6,3,4,5,1,2/E:(4,5)(6,7)/CRV:8.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:39O1O1N2NNNCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s7;s3;s4s6s14;s1s5s14;s2s4s5;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6023.inp" -scrdir="/scratch/" chk=000269349-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 000269349 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000408 0.000089 0.073044 0.027761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.040928e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.7956231958 230 536 230 71 71 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 39 39 39 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 0 244.16469999999987 AuxInfo=1/0/N:18,19,12,10,11,8,9,13,7,14,15,16,17,6,3,4,5,1,2/E:(4,5)(6,7)/CRV:8.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:39O1O1N2NNNCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s7;s3;s4s6s14;s1s5s14;s2s4s5;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.692712 0.000000 3.032564 5.556085 0.000000 4.135377 2.347770 3.673003 0.000000 2.353095 2.339717 3.803856 2.392482 0.000000 4.812143 4.733836 2.639983 2.386164 4.141732 0.000000 4.380131 7.931675 2.448168 6.120879 5.957827 4.758585 0.000000 5.058464 8.712466 3.447562 6.962705 6.724055 5.624877 1.564072 0.000000 4.951630 8.844844 3.611431 7.180852 6.770171 5.951411 1.559930 2.554502 0.000000 4.988237 9.142254 4.322273 7.696173 6.981962 6.741386 2.594102 1.547758 2.988420 0.000000 4.889083 9.278020 4.460596 7.902550 7.035866 7.022563 2.593024 2.984772 1.549258 2.553115 0.000000 5.524229 9.952852 5.072803 8.562712 7.701667 7.618461 3.028066 2.552589 2.558301 1.547544 1.547531 0.000000 2.935376 6.490476 1.312711 4.842565 4.453661 3.941677 1.513725 2.543549 2.543105 3.180966 3.186698 3.790936 0.000000 2.421985 4.154473 1.412198 2.449895 2.451662 2.394434 3.789549 4.684369 4.823930 5.339160 5.470056 6.121516 2.414658 0.000000 3.673820 3.615303 2.367342 1.390660 2.774084 1.367705 4.795666 5.675770 5.911900 6.527709 6.741761 7.383628 3.617878 1.416182 0.000000 1.274215 3.690008 2.555652 2.863693 1.453048 3.718394 4.537344 5.325356 5.345263 5.591355 5.619427 6.280795 3.025286 1.448267 2.477465 0.000000 3.655936 1.266062 4.291943 1.429198 1.394143 3.707640 6.666868 7.468660 7.602092 7.941527 8.076408 8.748812 5.233127 2.888553 2.465795 2.531708 0.000000 5.610150 2.765620 4.855594 1.475511 3.733728 2.828052 7.261353 8.087452 8.366858 8.953899 9.215214 9.865672 6.109657 3.803082 2.493306 4.339109 2.479185 0.000000 2.780016 2.753062 5.063422 3.737991 1.480485 5.621901 6.981670 7.667010 7.633882 7.662366 7.639006 8.283578 5.472523 3.810554 4.254368 2.517586 2.441418 4.920491 0.000000 5.035360 8.027879 2.496931 6.007127 6.269851 4.283679 1.108129 2.179139 2.188763 3.524141 3.531065 3.984347 2.118285 3.905648 4.625173 4.934926 6.769170 6.980220 7.444546 0.000000 6.131728 9.687833 4.290497 7.825974 7.757121 6.255699 2.177497 1.110355 2.823198 2.176153 3.382239 2.816949 3.473005 5.610576 6.493151 6.360391 8.436767 8.863517 8.743946 2.428189 0.000000 5.044125 8.282397 3.297564 6.503387 6.440370 5.162817 2.197308 1.106917 3.515096 2.196277 3.993945 3.516908 2.734060 4.414726 5.258900 5.137701 7.068628 7.551505 7.446453 2.536744 1.782582 0.000000 4.857412 8.520090 3.589380 6.900360 6.522467 5.761000 2.197611 3.518394 1.107348 3.995037 2.194782 3.519483 2.736067 4.667403 5.690529 5.172997 7.309256 8.059418 7.386349 2.560172 3.834607 4.361629 0.000000 6.040858 9.808461 4.425626 8.024023 7.796814 6.556804 2.175198 2.828477 1.109965 3.395865 2.176581 2.830087 3.472322 5.729367 6.704313 6.376381 8.556584 9.123946 8.712908 2.435277 2.643542 3.834457 1.780351 0.000000 5.842309 9.877791 5.205596 8.454510 7.770351 7.478041 3.544395 2.184809 3.991020 1.107500 3.514250 2.191463 4.166400 6.186733 7.311280 6.433582 8.704300 9.670145 8.414350 4.343355 2.491854 2.528355 5.040887 4.218267 0.000000 4.104073 8.345380 4.012589 7.102362 6.146527 6.472997 2.889177 2.188314 3.408062 1.108274 2.838784 2.181989 2.908585 4.788542 6.051983 4.810536 7.187838 8.426038 6.711737 3.901335 3.095131 2.518706 4.238691 4.083643 1.776879 0.000000 3.983287 8.508567 4.178215 7.345100 6.217835 6.789110 2.896971 3.413992 2.190964 2.841078 1.108228 2.179999 2.925077 4.950277 6.302703 4.852466 7.351673 8.725644 6.689284 3.916826 4.079881 4.249882 2.514828 3.095793 3.849706 2.677920 0.000000 5.699599 10.092798 5.400572 8.773708 7.854477 7.906347 3.541231 3.984372 2.184626 3.514085 1.107496 2.191345 4.173603 6.379188 7.635445 6.476566 8.914663 10.080346 8.380374 4.350389 4.198487 5.036751 2.526655 2.485684 4.356572 3.849823 1.775161 0.000000 5.812038 10.393907 5.873108 9.200751 8.091389 8.468859 4.037717 3.514932 3.518632 2.192837 2.191550 1.107197 4.575997 6.779470 8.105612 6.727490 9.237586 10.558800 8.492781 5.044218 3.826808 4.362683 4.361377 3.837797 2.536835 2.502865 2.495930 2.536545 0.000000 6.536503 10.853972 5.722896 9.324470 8.647448 8.151514 3.424047 2.825808 2.835564 2.179803 2.180702 1.110498 4.501297 6.896304 8.077129 7.207400 9.626178 10.563165 9.308704 4.175032 2.635428 3.834275 3.843623 2.655006 2.498929 3.092942 3.091822 2.498441 1.781445 0.000000 2.202223 6.405589 2.104580 5.111010 4.176092 4.689698 2.263261 3.013940 2.851222 3.100433 2.950125 3.579069 1.101245 2.695129 4.076405 2.733291 5.198830 6.497074 4.940528 3.109364 4.032032 3.286361 3.026965 3.908623 4.106249 2.525796 2.338374 3.913731 4.137251 4.488059 0.000000 6.109062 3.512338 5.060089 2.136517 4.379544 2.837789 7.381225 8.350585 8.388320 9.317451 9.359277 10.124156 6.334911 4.165271 2.826344 4.851880 3.210359 1.105476 5.593419 6.983814 9.049848 7.900560 7.974550 9.081433 10.092376 8.877173 8.932773 10.157852 10.877836 10.760978 6.814046 0.000000 5.997912 2.204426 5.722272 2.082390 3.848299 3.899282 8.161875 8.973762 9.226507 9.734990 9.977134 10.640362 6.920049 4.532188 3.368413 4.769726 2.459793 1.100055 4.770676 7.959854 9.802439 8.436065 8.893478 10.038477 10.445839 9.121712 9.400829 10.829049 11.265806 11.397175 7.180261 1.794759 0.000000 6.100804 3.516869 5.056673 2.135992 4.377372 2.837549 7.373871 8.034529 8.615986 8.970315 9.502121 10.008020 6.327760 4.160392 2.824242 4.845716 3.211092 1.105534 5.592914 7.030558 8.758842 7.375686 8.427302 9.309149 9.589750 8.490921 9.086423 10.426968 10.731467 10.655028 6.803778 1.811764 1.795068 0.000000 3.543525 2.720968 5.722851 4.067443 2.128275 6.083076 7.673199 8.201713 8.443982 8.164719 8.417557 8.915967 6.174191 4.446711 4.742982 3.249144 2.726747 5.089013 1.102350 8.132026 9.290473 7.862787 8.287190 9.511441 8.813274 7.173387 7.478659 9.212622 9.087278 9.948301 5.662168 5.909229 4.797792 5.631322 0.000000 3.533488 2.740208 5.709165 4.073669 2.128764 6.079687 7.657393 8.484313 8.189179 8.513713 8.229758 9.016088 6.159514 4.438584 4.740561 3.241938 2.736925 5.101627 1.102548 8.072110 9.538552 8.330099 7.807982 9.266519 9.325173 7.594830 7.264765 8.881892 9.227946 10.032144 5.649515 5.640136 4.816946 5.923090 1.788358 0.000000 2.221752 3.826292 4.990738 4.477991 2.085678 6.051929 6.597653 7.220273 7.118135 7.027065 6.931717 7.546924 5.131402 3.937794 4.706757 2.498741 3.338339 5.786211 1.099670 7.202911 8.311112 7.104708 6.923389 8.219243 7.777371 6.036478 5.924228 7.632715 7.654832 8.607719 4.415635 6.421807 5.757585 6.416316 1.810925 1.810419 0.000000 5.735686 4.915914 3.647194 2.657100 4.782830 1.013954 5.675889 6.503152 6.863620 7.679001 7.992820 8.579048 4.941362 3.344502 2.113187 4.580815 4.081467 2.526597 6.240607 5.100137 7.060802 5.987738 6.646751 7.400944 8.374586 7.439899 7.788662 8.860381 9.450188 9.068544 5.703649 2.354533 3.623262 2.358348 6.621999 6.621340 6.790610 0.000000 4.810644 5.586755 2.116967 3.267064 4.642001 1.028791 3.894213 4.772051 5.114601 5.994378 6.275945 6.836201 3.314357 2.459868 2.002858 3.903541 4.467631 3.853307 6.103998 3.313930 5.321008 4.372158 4.997680 5.636672 6.733875 5.859037 6.170421 7.156906 7.747676 7.287346 4.218856 3.821222 4.916020 3.820468 6.632224 6.624571 6.370297 1.795064 0.000000 C13H20N4O2 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 0 244.16469999999987 AuxInfo=1/0/N:18,19,12,10,11,8,9,13,7,14,15,16,17,6,3,4,5,1,2/E:(4,5)(6,7)/CRV:8.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:39O1O1N2NNNCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10s11;s3s7;s3;s4s6s14;s1s5s14;s2s4s5;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s18;s18;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7838448 0.1781057 0.1547958 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= 11935 NPrTT= 60490 LenC2= 10378 LenP2D= 33047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.26D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -875.274089560476 -874.772383601303 0.501705959173 -875.453274827188 -0.680891225885 -875.727467185094 -0.274192357906 -875.734855963827 -0.007388778733 -875.747981513731 -0.013125549904 -875.749212315543 -0.001230801812 -875.749369733503 -0.000157417960 -875.749390021055 -0.000020287553 -875.749391275342 -0.000001254287 -875.749434589513 -0.000043314170 -875.749434668911 -0.000000079398 -875.749434882863 -0.000000213952 -875.749435060188 -0.000000177325 -875.749435084214 -0.000000024026 -875.749435087830 -0.000000003616 -875.749435087999 -0.000000000169 -875.749435087997 0.000000000002 -875.749435088020 -0.000000000022 -875.749435088 19 8.715251255138e+02 -4.955384207908e+03 1.751314024110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037464. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 5.73D+02 1.84D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.35D+02 3.08D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 6.13D-01 6.31D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.14D-04 1.87D-03. 71 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 4.45D-08 2.19D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 6.65D-12 3.43D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.74D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 551 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.961 6.715 183.787 -3.024 -0.014 114.275 476.014 36.681 362.747 -9.806 0.124 179.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2852.200S 2018-02-28T13:02:35.000+01:00 -18.74732 -18.73316 -14.07631 -14.05265 -14.03550 -13.99727 -10.04173 -10.01399 -10.00289 -9.95225 -9.93215 -9.91994 -9.91841 -9.89511 -9.88634 -9.88580 -9.88180 -9.88167 -9.88157 -0.98648 -0.94269 -0.92127 -0.86281 -0.84922 -0.83201 -0.74661 -0.71825 -0.67691 -0.65953 -0.65873 -0.65114 -0.60632 -0.58592 -0.55488 -0.54305 -0.53674 -0.51660 -0.48585 -0.47692 -0.46915 -0.45328 -0.44953 -0.42886 -0.41173 -0.40937 -0.40777 -0.39084 -0.38452 -0.38030 -0.37546 -0.37109 -0.36133 -0.35608 -0.34966 -0.33725 -0.33171 -0.32963 -0.32243 -0.31932 -0.30164 -0.29663 -0.28200 -0.26710 -0.25143 -0.25052 -0.24787 -0.24000 -0.22714 -0.22066 -0.19058 -0.17864 -0.05875 -0.04520 -0.01270 0.03622 0.06131 0.08779 0.08978 0.09322 0.09739 0.10238 0.10343 0.11212 0.11446 0.11914 0.13032 0.13603 0.14630 0.14724 0.15229 0.15608 0.16112 0.17250 0.17782 0.18198 0.18313 0.18909 0.19044 0.19327 0.19430 0.19467 0.20674 0.20843 0.21610 0.22254 0.22509 0.22900 0.23495 0.23649 0.24272 0.24690 0.25019 0.26883 0.28405 0.28583 0.28703 0.28718 0.30250 0.30804 0.31095 0.31547 0.32073 0.32429 0.33224 0.34776 0.35021 0.35147 0.36243 0.36395 0.37752 0.39003 0.39683 0.40868 0.41340 0.41726 0.43588 0.43951 0.44296 0.45153 0.46103 0.46268 0.47796 0.48418 0.48991 0.49460 0.49688 0.49883 0.51636 0.52383 0.53173 0.54904 0.55553 0.60402 0.61132 0.64210 0.65198 0.66975 0.67496 0.69583 0.70714 0.70746 0.73491 0.75158 0.77430 0.78605 0.81138 0.82220 0.83510 0.84494 0.85822 0.87219 0.88076 0.90547 0.92936 0.94114 0.94636 0.95255 0.96845 0.97224 0.99560 1.02531 1.03350 1.04319 1.04625 1.05358 1.08324 1.08560 1.09543 1.11573 1.11837 1.12365 1.13652 1.16732 1.17048 1.18356 1.18560 1.19095 1.20453 1.22533 1.27002 1.28668 1.32474 1.39583 1.41971 1.42287 1.43365 1.44808 1.49174 1.55065 1.67742 1.75344 22.30756 22.40336 22.46911 22.53406 22.55769 22.56850 22.58438 22.61176 22.64912 22.67800 22.68095 22.69918 22.71214 31.45134 31.48257 31.51209 31.57109 41.54750 41.57916 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 O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.306194 -0.277286 -0.108945 -0.197657 -0.212444 -0.649241 -0.118833 -0.425287 -0.424599 -0.405365 -0.418485 -0.380091 -0.284993 -0.033698 0.304613 0.215969 0.221893 -0.656407 -0.606651 0.205088 0.194275 0.210403 0.205564 0.197558 0.195874 0.217795 0.220644 0.197485 0.201547 0.184293 0.292321 0.237308 0.298082 0.237447 0.245812 0.245452 0.273798 0.335343 0.367613 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 O O N N N N C C C C C C C C C C C C C -0.306194 -0.277286 -0.108945 -0.197657 -0.212444 0.053715 0.086255 -0.020608 -0.021477 0.008305 -0.000356 0.005749 0.007328 -0.033698 0.304613 0.215969 0.221893 0.116430 0.158410 0.00000 -1.00501997e-01 -1.93728454e+00 9.61859079e-03 2.71960879e+02 6.71530911e+00 1.83787450e+02 -3.02414536e+00 -1.42031549e-02 1.14274529e+02 -13.6274 -3.5233 -0.0007 0.0003 0.0005 7.2781 11.0392 38.1917 52.9312 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8766 37.7926 52.8303 78.2903 88.6984 98.1214 121.1277 126.2602 174.5503 198.9041 199.8858 211.7983 225.9877 283.2407 288.5463 316.0879 322.1657 347.8618 352.6342 372.2702 383.2921 398.3944 412.1770 419.3136 446.0876 472.1771 489.7580 495.8739 578.5697 615.7811 645.9679 662.4952 706.7385 716.5852 739.9809 769.0009 778.2900 800.3901 827.3640 855.5162 865.5477 896.8723 923.7269 930.3209 971.8759 984.3164 1013.0143 1033.3900 1045.7115 1047.9816 1054.9696 1090.8012 1110.1816 1120.1101 1125.9051 1130.1579 1138.3696 1161.1457 1208.0275 1234.8206 1241.7101 1245.4985 1257.8826 1264.9841 1265.8078 1283.8677 1295.8479 1326.7778 1327.3537 1337.7075 1341.5696 1350.3569 1351.0761 1383.1255 1404.2297 1425.5719 1455.5448 1458.9057 1469.5338 1470.0013 1470.7992 1475.9613 1477.0610 1482.0238 1498.9464 1509.2401 1538.8773 1570.3743 1597.2487 1612.3713 1631.4642 2960.4607 2960.9048 2963.8732 2974.7596 2976.6407 2981.6566 2999.7006 3009.7264 3024.3465 3025.6407 3029.5955 3034.3594 3042.9142 3066.8818 3067.2497 3101.3846 3120.8318 3136.9860 3412.8612 3683.4205 3.7954 4.1452 4.1804 3.3664 2.5607 1.3330 3.8948 3.7726 4.2488 1.2288 2.8520 3.5631 2.3134 2.7417 3.5850 2.2026 2.5319 2.8107 2.2812 1.5977 2.8344 7.9725 4.4316 3.2383 7.9104 1.9776 4.6746 5.0746 4.6137 2.9905 6.0091 6.4380 10.5143 3.5639 7.4595 1.2251 1.4903 3.5630 1.5218 2.4930 2.5615 2.7455 1.3535 4.0602 1.6064 1.7676 2.7760 2.6052 2.2680 1.5679 1.9023 1.6738 1.0944 2.1759 1.2953 1.3043 1.6307 2.2982 3.0988 1.5509 3.5891 2.7454 1.2944 3.2098 1.4954 1.4010 1.4651 1.8625 1.8423 1.4410 1.4521 1.4446 1.4639 1.7923 1.2348 1.3293 1.0836 1.0889 1.0854 1.1675 1.1032 1.0560 1.0534 1.0922 1.0495 1.3845 4.9029 5.5498 4.4179 7.6184 7.6536 1.0630 1.0631 1.0624 1.0633 1.0617 1.0354 1.0837 1.0328 1.0979 1.0966 1.0975 1.1035 1.1032 1.1033 1.0889 1.1023 1.0973 1.1019 1.0548 1.0934 0.0002 0.0035 0.0069 0.0122 0.0119 0.0076 0.0337 0.0354 0.0763 0.0286 0.0671 0.0942 0.0696 0.1296 0.1759 0.1297 0.1548 0.2004 0.1671 0.1305 0.2453 0.7455 0.4436 0.3355 0.9274 0.2598 0.6606 0.7352 0.9099 0.6681 1.4773 1.6648 3.0942 1.0782 2.4066 0.4268 0.5319 1.3448 0.6138 1.0750 1.1307 1.3012 0.6804 2.0704 0.8940 1.0090 1.6785 1.6392 1.4612 1.0146 1.2474 1.1734 0.7947 1.6085 0.9674 0.9815 1.2451 1.8256 2.6644 1.3933 3.2604 2.5092 1.2067 3.0262 1.4117 1.3606 1.4496 1.9317 1.9124 1.5192 1.5399 1.5521 1.5744 2.0202 1.4346 1.5916 1.3526 1.3655 1.3810 1.4865 1.4061 1.3554 1.3541 1.4134 1.3893 1.8580 6.8409 8.0638 6.6406 11.6693 12.0025 5.4892 5.4913 5.4984 5.5438 5.5425 5.4236 5.7454 5.5119 5.9164 5.9147 5.9349 5.9862 6.0186 6.1143 6.0358 6.2469 6.2968 6.3888 7.2386 8.7406 0.6455 0.3290 0.4097 0.3332 0.4054 0.4644 7.8509 5.1355 0.7332 5.2258 0.1685 3.0447 1.4737 4.6799 13.0531 9.0811 12.9049 8.3041 10.6608 85.4015 19.7555 27.1239 2.3038 20.8397 5.0018 7.8259 13.1984 14.5930 1.5847 20.3992 16.1455 2.3858 2.9912 0.8902 2.3875 108.6231 0.0490 0.0404 11.2539 1.8669 6.8880 33.5024 0.5198 0.0593 30.2947 22.8410 14.7920 36.4501 12.1515 1.3927 6.9922 0.2459 1.0986 4.6482 0.1248 0.1141 1.0003 7.4516 48.0759 0.9920 14.2980 1.5272 0.2467 21.2560 3.7594 2.2520 4.5909 55.8142 57.9741 3.0434 28.9820 1.7809 0.5869 16.9704 13.7416 126.0252 6.6125 5.7711 10.3636 9.0216 10.2399 9.5105 10.2361 11.6600 20.3662 137.0290 107.6452 186.0291 430.8797 290.9032 585.8570 30.1702 48.2638 30.1555 21.6238 36.6778 49.2780 56.2110 34.8099 88.4840 92.4617 4.4921 0.8419 138.5200 23.8213 9.4146 19.1840 1.5113 0.8597 89.8547 95.9342 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.02 0.14 0.00 0.02 -0.05 0.00 -0.03 0.05 -0.01 0.00 -0.07 0.01 0.00 0.05 -0.02 -0.01 -0.09 0.00 -0.03 0.13 0.06 0.11 0.09 -0.05 -0.13 0.04 0.05 0.15 -0.07 -0.06 -0.09 -0.13 -0.01 0.06 -0.15 0.00 -0.03 0.11 0.00 -0.02 0.03 -0.01 -0.01 -0.04 0.01 -0.01 0.08 0.00 0.01 -0.02 -0.02 0.01 -0.15 0.03 0.00 0.10 0.00 -0.05 0.23 0.06 0.12 0.13 0.09 0.18 0.15 -0.08 -0.24 0.06 -0.04 -0.13 0.08 0.09 0.25 -0.09 0.04 0.15 -0.10 -0.07 -0.10 -0.17 -0.09 -0.16 -0.18 -0.02 0.09 -0.27 0.00 0.07 -0.12 0.00 -0.03 0.14 0.01 0.05 -0.18 -0.02 0.02 -0.16 -0.06 -0.02 -0.17 -0.01 -0.04 0.09 0.06 0.05 0.09 0.03 -0.01 0.16 -0.03 0.00 -0.14 -0.02 -0.02 -0.06 -0.06 0.05 0.11 -0.05 -0.05 -0.15 -0.01 0.07 0.08 -0.01 -0.01 -0.01 -0.06 0.00 -0.02 0.03 0.02 0.07 -0.02 0.05 0.01 0.08 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