Gaussian 09 GINC-KIMIK2065 CBGUSER 000038849 EM64L-G09RevD.01 25-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 397.1935609999997 0 1 AuxInfo=1/0/N:29,26,27,18,19,23,24,16,17,11,12,13,14,25,20,22,15,28,21,10,8,9,7,5,3,6,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,29.4/rA:49P4OO1OO1OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;;s8;s8s11;s9;s9s13;s2;s15;s15;s16;s17;s10s18s19;s4s5s10;s4;s22;s22;;s23s25;s24s25;s6s7s25;s6;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s10;s23;s24;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23843.inp" -scrdir="/scratch/" chk=000038849.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038849 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 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 23 23 24 24 25 25 25 26 27 29 29 29 2 3 8 9 15 21 22 21 28 29 28 11 12 13 14 20 21 42 12 30 31 32 33 14 34 35 36 37 16 17 18 38 19 39 20 40 20 41 23 24 26 43 27 44 26 27 28 45 46 47 48 49 1.6297 1.5098 1.6607 1.6617 1.361 1.4127 1.361 1.2257 1.3682 1.4317 1.2382 1.4572 1.4574 1.4573 1.4572 1.4134 1.382 1.0171 1.5008 1.0813 1.0805 1.0805 1.0815 1.5007 1.0814 1.0807 1.0807 1.0815 1.3949 1.3949 1.3948 1.0865 1.3949 1.0856 1.3949 1.0871 1.3948 1.0812 1.3949 1.3948 1.3948 1.0866 1.3949 1.0868 1.3949 1.3948 1.4543 1.0868 1.0864 1.094 1.094 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 8 1 21 28 1 1 1 1 20 20 21 8 8 12 12 30 8 8 11 11 32 9 9 14 14 34 9 9 13 13 36 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 10 10 18 4 4 5 4 4 23 22 22 26 22 22 27 26 26 27 23 23 25 24 24 25 6 6 7 6 6 6 47 47 48 1 1 1 1 1 1 2 4 6 8 8 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 3 8 9 8 9 9 15 22 29 11 12 13 14 21 42 42 30 31 30 31 31 32 33 32 33 33 34 35 34 35 35 36 37 36 37 37 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 18 19 19 5 10 10 23 24 24 26 43 43 27 44 44 27 28 28 25 45 45 25 46 46 7 25 25 47 48 49 48 49 49 111.2489 106.0925 104.2229 115.5112 113.8905 104.9286 125.9109 115.3051 116.8695 116.4197 116.5822 116.5794 116.4231 127.9949 115.7684 116.2366 115.6297 118.3148 118.0551 117.9306 115.9282 118.2333 115.5217 118.6877 117.9996 115.5891 115.598 118.363 118.0347 118.1545 115.7915 118.0205 115.5731 118.7368 117.9748 115.6588 119.9956 119.9947 120.0097 119.9909 120.3092 119.6999 119.994 120.9676 119.0277 120.0023 119.2606 120.7371 120.0015 115.8268 124.171 120.0004 119.9979 120.0016 122.5365 109.7911 127.6724 119.9937 120.001 120.0052 119.9972 120.3577 119.6451 119.9951 120.3353 119.6696 119.9974 119.9853 120.0173 119.9989 118.8133 121.1878 120.0062 117.4288 122.5651 123.9798 111.5732 124.447 110.1488 110.1604 108.1438 110.69 108.8196 108.8171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 9 2 2 3 3 9 9 2 2 3 3 8 8 1 1 22 22 21 21 29 29 28 28 28 1 1 1 1 1 1 1 1 21 21 42 42 20 20 42 42 30 30 31 31 34 34 35 35 2 2 17 17 2 2 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 41 4 4 24 24 4 4 23 23 22 22 43 43 22 22 44 44 27 27 28 28 26 26 28 28 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 15 15 21 21 22 22 28 28 29 29 29 11 11 12 12 13 13 14 14 20 20 20 20 21 21 21 21 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 15 15 15 11 12 11 12 11 12 13 14 13 14 13 14 16 17 5 10 23 24 7 25 47 48 49 30 31 32 33 34 35 36 37 18 19 18 19 4 5 4 5 32 33 32 33 36 37 36 37 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 10 19 10 19 10 18 10 18 26 43 26 43 27 44 27 44 25 45 25 45 25 46 25 46 23 45 23 45 24 46 24 46 6 7 6 7 56.8523 -69.5273 -179.9977 170.0309 99.7781 46.2773 -23.9756 -79.9969 -150.2498 -158.9341 -88.6866 -37.5223 32.7252 89.7494 159.9969 120.0 -59.8988 0.0388 -179.9914 -90.0021 90.0962 0.0027 -179.9394 -61.1975 61.1883 179.9972 143.7579 -0.2748 -0.9432 -144.0356 -144.0242 -0.2297 0.8527 143.8347 179.999 -0.0682 0.0113 179.9441 -179.9939 -0.026 -0.0063 179.9616 -147.9452 0.1111 -0.4517 147.6045 148.2565 0.0006 0.6848 -147.5711 -179.8971 0.0212 0.0017 179.9201 179.8956 -1.3068 -0.0032 178.7944 -0.0021 179.957 -179.921 0.0382 0.0051 179.7429 -178.8158 0.922 179.9368 0.004 -0.0217 -179.9545 -179.9383 -0.0055 0.347 -179.7202 -179.9085 0.0486 -0.0067 179.9504 179.9027 -0.0465 0.001 -179.9483 0.0081 179.9814 -179.9493 0.024 0.0034 -179.979 179.953 -0.0294 -0.0037 -179.9764 179.9613 -0.0113 -0.0021 179.9794 -179.9671 0.0144 179.9408 -0.001 -0.0942 179.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 294 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 49 49 49 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= 23871 NPrTT= 121946 LenC2= 16023 LenP2D= 48489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.51D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00259 0.00310 0.00569 0.00893 0.01060 0.01348 0.01417 0.01673 0.01834 0.01924 0.01995 0.02085 0.02118 0.02127 0.02146 0.02156 0.02157 0.02158 0.02159 0.02161 0.02163 0.02169 0.02174 0.02201 0.02241 0.02363 0.02461 0.02504 0.02540 0.02619 0.02945 0.03081 0.03675 0.03737 0.03740 0.04197 0.04425 0.04797 0.05226 0.05673 0.06591 0.08832 0.10274 0.10656 0.11001 0.11390 0.12114 0.12291 0.12331 0.12437 0.12891 0.14540 0.15108 0.15751 0.15964 0.15974 0.15996 0.16002 0.16002 0.16008 0.16014 0.16026 0.16039 0.16134 0.16311 0.16616 0.17079 0.17757 0.18178 0.19119 0.20908 0.22020 0.22073 0.22908 0.22959 0.23361 0.23755 0.24063 0.24571 0.24947 0.25006 0.25038 0.25179 0.25409 0.25799 0.26436 0.27732 0.28579 0.31712 0.33292 0.34189 0.34350 0.34401 0.34520 0.35008 0.35161 0.35170 0.35191 0.35216 0.35252 0.35306 0.35386 0.35413 0.35799 0.35816 0.35845 0.35870 0.35916 0.35957 0.35978 0.36145 0.36548 0.37151 0.38577 0.38983 0.40637 0.41552 0.42136 0.42463 0.42495 0.42835 0.43538 0.44789 0.45857 0.46262 0.46379 0.46484 0.46529 0.46775 0.46871 0.47211 0.48554 0.51095 0.51248 0.53041 0.56088 0.68607 0.88075 0.93241 1.06723 RFO step: Lambda=-3.64743129D-08. 1 2 0.00095833 0.00000064 0.00000045 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.35319 3.01887 3.36951 3.29287 2.68051 2.70337 2.68086 2.36406 2.64720 2.79723 2.37569 2.88238 2.88232 2.84740 2.84850 2.69322 2.60574 1.93191 2.86116 2.06596 2.07241 2.07269 2.06618 2.87884 2.06653 2.07178 2.06921 2.06715 2.66964 2.67320 2.65917 2.06692 2.66507 2.06819 2.68358 2.07341 2.68151 2.06302 2.67622 2.67700 2.65271 2.06684 2.66399 2.05964 2.68404 2.67863 2.81118 2.06835 2.06599 2.08464 2.08455 2.07688 2.00131 1.77954 1.78339 2.05814 2.02549 1.77570 2.16657 2.17231 2.01244 2.03132 2.03522 2.14046 2.16119 2.22721 2.04841 2.00755 1.97704 2.05461 2.09790 2.04606 2.02754 2.06353 1.97718 2.04603 2.09709 2.02350 1.99248 2.05980 2.09783 2.04560 2.02065 2.05449 1.98563 2.04973 2.09415 2.02686 2.03297 2.14553 2.10362 2.08677 2.08266 2.11374 2.09194 2.09010 2.10114 2.10219 2.08397 2.09702 2.09417 2.09764 2.09134 2.04630 2.14928 2.08760 2.20074 1.84344 2.23900 1.97489 2.19213 2.11616 2.08656 2.07750 2.11913 2.06725 2.10368 2.11225 2.08358 2.06134 2.13827 2.09862 2.11140 2.07317 2.11421 2.09003 2.07895 2.13698 1.95714 2.18907 1.92515 1.92559 1.82923 1.90264 1.94007 1.94059 0.72789 -1.51678 2.93414 2.74483 1.56912 0.53668 -0.63904 -1.70007 -2.87579 -0.80720 0.49025 1.38326 2.68070 -2.64246 -1.34501 2.47701 -0.71410 -0.01992 3.12327 3.12297 -0.02385 0.00094 -3.14034 -1.06414 1.03893 3.12941 2.45427 0.00715 -0.00978 -2.46181 -2.34575 0.11741 -0.07757 2.37983 3.14152 0.00340 0.00307 -3.13505 3.14130 0.00135 -0.00338 3.13986 -2.62217 -0.00057 0.01077 2.63238 2.62410 -0.00712 0.00852 -2.62270 3.08555 -0.05146 -0.00780 3.13838 -3.09296 0.05259 -0.00282 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-0.00005 0.00008 -0.00003 0.00004 -0.00011 0.00004 0.00009 0.00003 0.00000 -0.00004 -0.00003 -0.00011 0.00008 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00008 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00008 -0.00001 0.00002 0.00006 -0.00005 -0.00084 -0.00082 -0.00073 0.00037 0.00043 0.00041 0.00047 0.00029 0.00035 0.00007 0.00032 0.00021 0.00045 0.00034 0.00059 0.00097 0.00100 0.00069 0.00063 -0.00081 -0.00092 -0.00005 -0.00003 0.00239 0.00239 0.00229 0.00007 0.00027 -0.00017 0.00001 0.00013 0.00027 -0.00027 -0.00015 -0.00074 -0.00080 -0.00040 -0.00045 0.00052 0.00047 0.00018 0.00013 -0.00017 -0.00007 0.00002 0.00012 -0.00016 -0.00001 -0.00010 0.00005 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00007 0.00003 0.00009 -0.00002 0.00003 -0.00001 0.00004 0.00000 -0.00002 -0.00007 -0.00008 -0.00001 0.00005 -0.00006 0.00000 0.00002 -0.00004 0.00004 -0.00002 -0.00003 -0.00002 0.00008 0.00009 0.00005 0.00002 -0.00007 -0.00011 -0.00002 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00005 0.00002 -0.00003 -0.00005 -0.00003 -0.00005 0.00003 0.00006 0.00003 0.00006 -0.00009 -0.00007 -0.00009 -0.00007 3.35321 3.01884 3.36955 3.29281 2.68056 2.70335 2.68089 2.36406 2.64722 2.79728 2.37568 2.88246 2.88231 2.84727 2.84835 2.69323 2.60574 1.93191 2.86115 2.06596 2.07240 2.07269 2.06618 2.87887 2.06652 2.07178 2.06920 2.06716 2.66963 2.67318 2.65917 2.06691 2.66509 2.06818 2.68358 2.07341 2.68150 2.06302 2.67620 2.67696 2.65272 2.06684 2.66400 2.05963 2.68403 2.67863 2.81119 2.06835 2.06598 2.08463 2.08455 2.07688 2.00139 1.77929 1.78338 2.05823 2.02554 1.77568 2.16670 2.17223 2.01242 2.03130 2.03514 2.14064 2.16131 2.22723 2.04840 2.00755 1.97696 2.05459 2.09788 2.04620 2.02750 2.06351 1.97713 2.04615 2.09706 2.02345 1.99256 2.05977 2.09787 2.04550 2.02069 2.05458 1.98567 2.04973 2.09412 2.02683 2.03286 2.14561 2.10365 2.08677 2.08264 2.11377 2.09191 2.09012 2.10115 2.10219 2.08398 2.09701 2.09419 2.09763 2.09133 2.04630 2.14928 2.08760 2.20072 1.84347 2.23899 1.97494 2.19207 2.11616 2.08656 2.07750 2.11913 2.06727 2.10375 2.11216 2.08359 2.06136 2.13824 2.09861 2.11139 2.07319 2.11419 2.09004 2.07895 2.13697 1.95714 2.18907 1.92521 1.92551 1.82922 1.90265 1.94014 1.94054 0.72704 -1.51760 2.93341 2.74521 1.56954 0.53709 -0.63857 -1.69978 -2.87544 -0.80713 0.49057 1.38346 2.68116 -2.64211 -1.34442 2.47798 -0.71310 -0.01924 3.12390 3.12216 -0.02477 0.00089 -3.14036 -1.06176 1.04132 3.13170 2.45435 0.00742 -0.00995 -2.46180 -2.34562 0.11768 -0.07783 2.37968 3.14078 0.00259 0.00268 -3.13550 -3.14137 0.00182 -0.00320 3.13998 -2.62235 -0.00064 0.01080 2.63251 2.62394 -0.00713 0.00842 -2.62265 3.08556 -0.05147 -0.00782 3.13835 -3.09296 0.05266 -0.00279 -3.14037 0.01144 -3.13430 -3.13480 0.00264 0.00978 -3.14068 -3.13586 -0.00313 3.14038 -0.00450 0.00297 3.14127 3.13193 -0.00617 -0.00083 -3.13894 3.13586 -0.00500 -0.00065 -3.14151 -3.13487 0.00853 0.00098 -3.13881 -0.00018 -3.14133 3.14066 -0.00049 -0.00048 3.14086 3.13930 -0.00255 0.00066 -3.14137 -3.14078 0.00037 -0.00033 3.14152 3.14111 -0.00023 3.13926 -0.00198 -0.00218 3.13976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000009 0.004061 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.584178e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 23 23 24 24 25 25 25 26 27 29 29 29 2 3 8 9 15 21 22 21 28 29 28 11 12 13 14 20 21 42 12 30 31 32 33 14 34 35 36 37 16 17 18 38 19 39 20 40 20 41 23 24 26 43 27 44 26 27 28 45 46 47 48 49 1.7744 1.5975 1.7831 1.7425 1.4185 1.4306 1.4186 1.251 1.4008 1.4802 1.2572 1.5253 1.5253 1.5068 1.5074 1.4252 1.3789 1.0223 1.5141 1.0933 1.0967 1.0968 1.0934 1.5234 1.0936 1.0963 1.095 1.0939 1.4127 1.4146 1.4072 1.0938 1.4103 1.0944 1.4201 1.0972 1.419 1.0917 1.4162 1.4166 1.4038 1.0937 1.4097 1.0899 1.4203 1.4175 1.4876 1.0945 1.0933 1.1031 1.1031 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 8 1 21 28 1 1 1 1 20 20 21 8 8 12 12 30 8 8 11 11 32 9 9 14 14 34 9 9 13 13 36 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 10 10 18 4 4 5 4 4 23 22 22 26 22 22 27 26 26 27 23 23 25 24 24 25 6 6 7 6 6 6 47 47 48 1 1 1 1 1 1 2 4 6 8 8 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 3 8 9 8 9 9 15 22 29 11 12 13 14 21 42 42 30 31 30 31 31 32 33 32 33 33 34 35 34 35 35 36 37 36 37 37 16 17 17 18 38 38 19 39 39 20 40 40 20 41 41 18 19 19 5 10 10 23 24 24 26 43 43 27 44 44 27 28 28 25 45 45 25 46 46 7 25 25 47 48 49 48 49 49 114.6668 101.9601 102.1807 117.9226 116.0518 101.7401 124.1354 124.464 115.3043 116.3863 116.6096 122.6396 123.8269 127.61 117.3654 115.0244 113.2761 117.7206 120.2005 117.2304 116.1696 118.2318 113.2839 117.2289 120.1542 115.9379 114.1607 118.0177 120.1967 117.2044 115.775 117.7135 113.7682 117.4408 119.9862 116.1303 116.4805 122.9296 120.5286 119.5634 119.3274 121.1086 119.8591 119.7539 120.3866 120.4465 119.4028 120.1503 119.9874 120.1859 119.8248 117.2445 123.1446 119.6106 126.0931 105.6216 128.2852 113.1527 125.5998 121.2469 119.5509 119.032 121.4171 118.4449 120.5322 121.0229 119.3804 118.106 122.5136 120.2418 120.9744 118.7838 121.1351 119.7498 119.1151 122.4397 112.1358 125.4245 110.3032 110.328 104.8072 109.0131 111.1579 111.1877 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 8 9 2 2 3 3 9 9 2 2 3 3 8 8 1 1 22 22 21 21 29 29 28 28 28 1 1 1 1 1 1 1 1 21 21 42 42 20 20 42 42 30 30 31 31 34 34 35 35 2 2 17 17 2 2 16 16 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 41 4 4 24 24 4 4 23 23 22 22 43 43 22 22 44 44 27 27 28 28 26 26 28 28 26 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 2 2 2 8 8 8 8 8 8 9 9 9 9 9 9 15 15 21 21 22 22 28 28 29 29 29 11 11 12 12 13 13 14 14 20 20 20 20 21 21 21 21 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 15 15 15 11 12 11 12 11 12 13 14 13 14 13 14 16 17 5 10 23 24 7 25 47 48 49 30 31 32 33 34 35 36 37 18 19 18 19 4 5 4 5 32 33 32 33 36 37 36 37 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 10 19 10 19 10 18 10 18 26 43 26 43 27 44 27 44 25 45 25 45 25 46 25 46 23 45 23 45 24 46 24 46 6 7 6 41.7048 -86.9052 168.1137 157.2673 89.9037 30.7494 -36.6142 -97.4069 -164.7705 -46.2491 28.0891 79.2548 153.593 -151.4017 -77.0635 141.9224 -40.9147 -1.1416 178.95 178.9329 -1.3665 0.0539 -179.928 -60.9709 59.5266 179.3018 140.6196 0.4094 -0.5603 -141.0512 -134.4014 6.7271 -4.4443 136.3545 179.9958 0.1947 0.1762 -179.625 -180.017 0.0773 -0.1938 179.9005 -150.2395 -0.0324 0.6173 150.8245 150.3499 -0.4081 0.4882 -150.2698 176.7887 -2.9487 -0.4468 179.8158 -177.2135 3.0131 -0.1617 -179.9351 0.6567 -179.5838 -179.6106 0.1488 0.5603 -179.9465 -179.6678 -0.1745 179.9309 -0.2606 0.1732 179.9817 179.4452 -0.3515 -0.0499 -179.8466 179.6735 -0.2852 -0.0417 -180.0004 -179.6179 0.4875 0.0601 -179.8345 -0.0091 -179.9848 179.9486 -0.0271 -0.0286 179.9584 179.8655 -0.1475 0.0398 -179.9841 -179.9516 0.0245 -0.0206 179.9923 179.9704 -0.0167 179.8717 -0.1096 -0.1194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 397.1935609999997 AuxInfo=1/0/N:29,26,27,18,19,23,24,16,17,11,12,13,14,25,20,22,15,28,21,10,8,9,7,5,3,6,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,29.4/rA:49P4OO1OO1OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;;s8;s8s11;s9;s9s13;s2;s15;s15;s16;s17;s10s18s19;s4s5s10;s4;s22;s22;;s23s25;s24s25;s6s7s25;s6;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s10;s23;s24;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629651 0.000000 1.509830 2.592068 0.000000 8.785479 7.783740 8.640119 0.000000 7.337730 6.521561 6.893813 2.315333 0.000000 13.653632 13.059744 12.956895 6.239417 6.613129 0.000000 13.997470 13.218972 13.331659 6.387317 6.751342 2.301928 0.000000 1.660738 2.629485 2.682812 8.933485 7.755734 13.870605 14.433627 0.000000 1.661660 2.597599 2.659473 10.278222 8.843880 15.230070 15.477346 2.634575 0.000000 6.650749 5.564021 6.702877 2.286400 2.341490 8.267789 8.426385 6.815017 8.094115 0.000000 2.652351 3.975157 3.139987 9.850674 8.590477 14.380829 15.113374 1.457186 3.323416 7.861144 0.000000 2.654822 3.533634 3.015003 8.407159 7.237171 12.984237 13.741929 1.457373 3.927198 6.476242 1.500784 0.000000 2.655543 3.924659 3.050755 11.382148 9.792183 15.995204 16.308014 3.430952 1.457323 9.268525 3.528462 4.495404 0.000000 2.653243 3.383916 3.018821 10.874502 9.253563 15.588490 15.697824 3.963585 1.457234 8.764378 4.503218 5.106945 1.500678 0.000000 2.666421 1.360986 3.217161 6.428480 5.267689 11.825535 11.985114 3.297388 3.924839 4.203036 4.620250 3.739613 5.189650 4.660247 0.000000 3.725765 2.386665 4.499551 5.993051 5.345118 11.800740 11.966896 3.886948 4.856684 3.708059 5.257172 4.262534 6.216247 5.756100 1.394890 0.000000 3.269118 2.386620 3.155842 5.725869 4.191459 10.711659 10.863030 4.058631 4.677528 3.707964 5.148899 4.136406 5.729106 5.158962 1.394851 2.416104 0.000000 4.922405 3.658355 5.454390 4.686702 4.382795 10.656556 10.822524 4.994364 6.184322 2.432133 6.252472 5.047602 7.499454 7.031712 2.415865 1.394838 2.789747 0.000000 4.586552 3.658381 4.411880 4.339821 2.864865 9.436370 9.587841 5.129135 6.044700 2.431979 6.161741 4.941576 7.100963 6.551963 2.415903 2.789813 1.394879 2.415973 0.000000 5.273299 4.150585 5.418462 3.663877 3.004579 9.405111 9.564883 5.526636 6.687401 1.413437 6.652689 5.348231 7.882432 7.371743 2.789600 2.416031 2.415934 1.394922 1.394780 0.000000 7.469399 6.506515 7.264720 1.412716 1.225714 6.951394 7.101259 7.729485 8.965075 1.381951 8.658123 7.253193 10.035153 9.513843 5.169763 4.925002 4.358003 3.748052 2.963885 2.512462 0.000000 9.763902 8.846126 9.451768 1.361016 2.661011 4.914803 5.048530 9.973582 11.282449 3.531006 10.806043 9.362555 12.308580 11.792095 7.512809 7.218857 6.649119 5.962076 5.257887 4.828374 2.343466 0.000000 10.502821 9.498195 10.147955 2.386666 3.294782 4.748966 4.250804 10.885566 11.949417 4.367253 11.781784 10.381743 12.978737 12.327934 8.190798 7.956657 7.277758 6.737980 5.920983 5.592421 3.190281 1.394887 0.000000 10.235860 9.497778 9.826394 2.386654 3.296678 4.050531 4.796415 10.315738 11.823970 4.367702 10.989588 9.525971 12.762104 12.380088 8.191057 7.956935 7.278185 6.738455 5.921663 5.593175 3.191084 1.394771 2.415978 0.000000 12.006822 11.228840 11.448600 4.150658 4.712150 2.334622 2.384384 12.304624 13.539209 6.236704 12.994279 11.579164 14.426900 13.904321 9.951873 9.844223 8.901910 8.658929 7.570525 7.428268 4.924101 2.789643 2.415982 2.415948 0.000000 11.607022 10.683213 11.128650 3.658392 4.291474 3.633217 2.857991 12.019156 13.068868 5.682145 12.839375 11.445058 14.027226 13.383370 9.401434 9.257758 8.395320 8.069398 7.063355 6.870779 4.422103 2.415915 1.394812 2.789728 1.394939 0.000000 11.366119 10.682921 10.836333 3.658383 4.292993 2.655947 3.619909 11.505702 12.954359 5.682527 12.116627 10.674971 13.827130 13.431520 9.401733 9.258056 8.395771 8.069843 7.063999 6.871446 4.422722 2.415824 2.789647 1.394851 1.394758 2.415917 0.000000 13.259069 12.538086 12.609990 5.604984 6.021983 1.368241 1.238180 13.588950 14.788404 7.671266 14.219247 12.824181 15.615590 15.093404 11.288297 11.244516 10.182676 10.085059 8.885768 8.829909 6.340217 4.243970 3.746580 3.746799 1.454327 2.467533 2.467775 0.000000 14.933426 14.385279 14.170076 7.663644 7.962588 1.431672 2.718872 15.172618 16.503062 9.685260 15.632432 14.258979 17.216697 16.814850 13.173814 13.194301 12.024133 12.068708 10.777050 10.801918 8.357527 6.330552 6.066579 5.479117 3.662959 4.845008 4.085464 2.385883 0.000000 3.549281 4.765902 4.196850 10.561837 9.450975 15.159394 15.961562 2.157709 3.940482 8.571909 1.081300 2.224417 4.071922 5.186188 5.424705 5.875848 6.081092 6.868499 7.044892 7.397912 9.433229 11.556482 12.583696 11.709659 13.793994 13.664157 12.863844 15.034286 16.418581 0.000000 2.761176 4.306510 2.822497 10.315116 8.853663 14.562795 15.277603 2.187386 3.259208 8.377232 1.080550 2.222415 3.061048 4.159402 5.046730 5.896774 5.388465 6.902197 6.473374 7.155897 9.062417 11.189382 12.111526 11.349133 13.242982 13.106288 12.405292 14.412492 15.769344 1.832634 0.000000 2.763673 3.596564 2.586301 7.876733 6.508174 12.159197 12.917697 2.186625 4.238701 6.061597 2.230860 1.080516 4.735137 5.200344 3.612675 4.334944 3.633916 4.968403 4.370250 4.983868 6.671291 8.730389 9.719748 8.849130 10.812106 10.715101 9.932224 12.012214 13.404815 3.119807 2.525621 0.000000 3.551744 4.140620 4.040327 8.206441 7.307350 12.873385 13.726272 2.156796 4.781486 6.337897 2.223957 1.081504 5.439630 6.051579 4.131799 4.316581 4.605220 4.932514 5.186986 5.335359 7.175710 9.204569 10.310477 9.314486 11.487333 11.398351 10.506098 12.757949 14.168035 2.517071 3.112272 1.829376 0.000000 3.552963 4.748536 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9.982652 16.390838 16.394421 4.784515 2.157245 9.400371 5.390114 6.034232 2.223564 1.081481 5.283855 6.267219 5.886162 7.574011 7.261925 8.005885 10.198002 12.484762 12.958033 13.152137 14.634651 14.037832 14.217291 15.835179 17.625594 5.964985 5.111324 6.202478 6.921986 2.516245 3.113892 1.830217 0.000000 3.917153 2.634639 4.980414 6.836311 6.379030 12.765524 12.935574 3.871059 4.775766 4.580922 5.278167 4.468190 6.191248 5.796219 2.157769 1.086521 3.402769 2.151244 3.876323 3.398627 5.870468 8.111869 8.858549 8.858354 10.792770 10.188912 10.188798 12.209904 14.170318 5.734552 6.020687 4.785653 4.430516 6.801463 6.598729 5.952810 6.190437 0.000000 3.126556 2.645560 2.566648 6.405480 4.581245 10.911833 11.050828 4.195011 4.461285 4.573095 5.108309 4.275238 5.304889 4.700033 2.163868 3.406147 1.085562 3.875071 2.143278 3.392934 4.998541 7.181147 7.734628 7.741138 9.208330 8.742744 8.748594 10.406480 12.165010 6.127351 5.125793 3.622503 4.942940 6.348642 5.169657 4.060407 5.492030 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1935609999997 AuxInfo=1/0/N:29,26,27,18,19,23,24,16,17,11,12,13,14,25,20,22,15,28,21,10,8,9,7,5,3,6,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,29.4/rA:49P4OO1OO1OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;;s8;s8s11;s9;s9s13;s2;s15;s15;s16;s17;s10s18s19;s4s5s10;s4;s22;s22;;s23s25;s24s25;s6s7s25;s6;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s10;s23;s24;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.774434 0.000000 1.597517 2.840200 0.000000 9.015523 7.869239 8.828688 0.000000 7.559773 6.719546 7.037578 2.391669 0.000000 14.522883 13.717100 13.831354 6.438252 7.005340 0.000000 15.257583 14.260318 14.786602 6.474497 7.771599 2.330695 0.000000 1.783070 2.763926 2.898132 9.421563 8.195552 15.060627 15.663983 0.000000 1.742513 2.736740 2.834345 10.495761 9.090252 16.068595 16.791357 2.734972 0.000000 6.894320 5.662090 6.890021 2.238354 2.367262 8.518380 8.708125 7.320598 8.328558 0.000000 2.814823 4.154159 3.292746 10.201590 8.831103 15.499483 16.219746 1.525289 3.647695 8.234329 0.000000 2.818164 3.591165 3.330749 8.813264 7.599903 14.236282 14.849481 1.525257 4.149329 6.874674 1.514061 0.000000 2.852886 3.187024 3.687473 10.765632 9.391363 16.311247 17.029580 4.130623 1.506778 8.616774 5.141683 5.517943 0.000000 2.869299 3.079349 4.198429 10.901242 9.753996 16.746041 17.305186 3.508090 1.507364 8.681036 4.648493 5.008829 1.523416 0.000000 2.825854 1.418463 3.379332 6.452047 5.376708 12.353909 12.851176 3.583743 4.101916 4.247617 4.833038 3.878131 4.495349 4.481815 0.000000 3.993319 2.407247 4.747414 5.958604 5.425366 12.190957 12.432934 4.354851 5.106456 3.729734 5.672112 4.546053 5.431285 5.154015 1.412713 0.000000 3.326240 2.488911 3.179649 5.803651 4.314666 11.314313 12.006980 4.264496 4.788518 3.776130 5.212936 4.246536 5.175491 5.471698 1.414596 2.455017 0.000000 5.192857 3.703781 5.684538 4.616856 4.422004 10.946376 11.082791 5.517630 6.435240 2.429167 6.696377 5.413929 6.732224 6.547840 2.436704 1.407172 2.825585 0.000000 4.702492 3.763219 4.462864 4.414438 2.956988 9.959524 10.600925 5.445554 6.190702 2.501230 6.309173 5.160645 6.535130 6.806141 2.444690 2.834361 1.410295 2.453882 0.000000 5.490741 4.239914 5.576885 3.636078 3.027333 9.743597 10.075916 5.989836 6.904337 1.425189 6.982395 5.688392 7.216088 7.272598 2.823832 2.453979 2.450085 1.420090 1.418995 0.000000 7.702988 6.644428 7.434794 1.430560 1.251009 7.231749 7.616804 8.210251 9.201841 1.378896 8.975905 7.646127 9.490899 9.699131 5.236665 4.959803 4.450717 3.748766 3.044056 2.516179 0.000000 10.213264 9.153328 9.884093 1.418650 2.974644 5.029353 5.116291 10.650912 11.722843 3.608580 11.339534 9.968897 11.986139 12.199659 7.740635 7.338138 6.963230 6.017746 5.553437 4.960101 2.521105 0.000000 11.373293 10.224768 11.149667 2.366019 4.360443 4.845695 4.297383 11.720501 12.861167 4.568921 12.444482 11.026746 13.113892 13.243901 8.808095 8.237531 8.161521 6.856962 6.763941 5.985804 3.730162 1.416194 0.000000 10.450048 9.558303 9.906833 2.521721 2.900314 4.188875 4.901840 10.993860 11.984788 4.377571 11.566780 10.275040 12.249215 12.602422 8.180539 8.008556 7.200686 6.792430 5.817451 5.557720 3.053073 1.416606 2.468544 0.000000 12.842351 11.879554 12.350652 4.230140 5.332719 2.397038 2.441612 13.300985 14.376572 6.419468 13.869486 12.525437 14.625736 14.928258 10.478537 10.145791 9.588614 8.834571 8.187248 7.742270 5.246212 2.817570 2.448718 2.462305 0.000000 12.629622 11.535899 12.312146 3.672533 5.360868 3.702926 2.894454 12.998210 14.137576 5.907046 13.659970 12.255613 14.384919 14.568438 10.119307 9.606579 9.392655 8.236317 7.984106 7.308094 4.942816 2.436608 1.403752 2.843369 1.420333 0.000000 11.814328 10.956803 11.210357 3.770600 4.266094 2.779227 3.714411 12.355048 13.354598 5.761434 12.874591 11.591860 13.610501 13.995653 9.584573 9.414741 8.579284 8.184784 7.207221 6.965527 4.456315 2.428274 2.822841 1.409725 1.417468 2.449900 0.000000 14.273725 13.343859 13.727194 5.714779 6.738097 1.400839 1.257163 14.736444 15.814342 7.906914 15.260060 13.927564 16.057372 16.390832 11.947639 11.632548 11.026555 10.321915 9.632286 9.224690 6.722370 4.304569 3.791252 3.838720 1.487614 2.494221 2.547352 0.000000 15.970332 15.187274 15.242725 7.895129 8.471728 1.480231 2.722037 16.507988 17.517278 9.993989 16.912635 15.660163 17.754394 18.211085 13.828453 13.670837 12.774821 12.422537 11.427698 11.223796 8.711668 6.480356 6.178970 5.668822 3.755896 4.924988 4.259293 2.434342 0.000000 3.687934 4.957489 4.320328 11.079955 9.815930 16.438214 17.098590 2.199912 4.180317 9.109085 1.093257 2.269994 5.680933 4.979474 5.714176 6.419392 6.219819 7.473915 7.299661 7.874121 9.901726 12.236910 13.294627 12.514060 14.776369 14.521698 13.819290 16.167030 17.848406 0.000000 2.896434 4.483798 2.863722 10.435719 8.851572 15.452958 16.324245 2.255081 3.699081 8.530040 1.096674 2.239330 5.137414 4.945819 5.156086 6.186675 5.295831 7.173260 6.418511 7.281711 9.144962 11.503432 12.681781 11.599999 13.950033 13.849303 12.876590 15.311045 16.844736 1.858883 0.000000 2.911286 3.595483 2.943895 8.065593 6.689900 13.279741 13.989654 2.261007 4.501476 6.217470 2.239429 1.096820 5.759339 5.508462 3.580653 4.383224 3.592414 5.069210 4.398656 5.081187 6.850075 9.154459 10.273007 9.363740 11.646499 11.459428 10.660645 13.029917 14.694166 3.166614 2.517733 0.000000 3.692787 4.129760 4.370715 8.786664 7.838390 14.331342 14.794774 2.200068 4.922429 6.893660 2.269580 1.093374 6.261177 5.550378 4.277708 4.620943 4.786675 5.390502 5.527412 5.805742 7.739369 9.966782 10.923237 10.387932 12.534515 12.168273 11.696539 13.937337 15.752963 2.613234 3.167699 1.856762 0.000000 3.684256 4.242436 4.264430 11.710372 10.237377 17.095489 17.897120 4.928600 2.194333 9.596385 5.737073 6.314250 1.093561 2.278710 5.522979 6.505803 6.084242 7.785670 7.444727 8.205703 10.411354 12.894761 14.053164 13.089972 15.485475 15.299457 14.429771 16.898138 18.522653 6.209503 5.592797 6.554507 7.111321 0.000000 3.006684 2.844677 3.682779 9.989480 8.640841 15.494679 16.200279 4.506294 2.241498 7.881747 5.642502 5.761920 1.096338 2.247188 3.960153 4.884100 4.568639 6.095125 5.854719 6.518583 8.731186 11.192235 12.314471 11.454703 13.810076 13.572466 12.806440 15.234294 16.933501 6.311030 5.637556 5.845010 6.495183 1.854859 0.000000 3.026048 2.636997 4.494099 10.228635 9.280794 16.243651 16.675884 3.515442 2.237473 7.995892 4.872710 4.922054 2.248826 1.094980 3.931621 4.355299 5.105984 5.750546 6.343464 6.619726 9.100662 11.566636 12.541446 12.071327 14.334997 13.891631 13.475260 15.810420 17.717569 5.228080 5.337506 5.421241 5.307755 3.174980 2.529244 0.000000 3.702867 4.103296 5.008080 11.925497 10.805267 17.804540 18.347443 4.009670 2.190405 9.696754 4.955098 5.532386 2.276654 1.093891 5.504431 6.106974 6.514591 7.511944 7.851534 8.292112 10.737282 13.235857 14.262824 13.655223 15.975338 15.596687 15.050841 17.441134 19.270839 5.062980 5.281343 6.168863 6.007357 2.620173 3.172495 1.857586 0.000000 4.206663 2.600821 5.259459 6.793593 6.464762 13.124985 13.248170 4.355134 5.043574 4.611184 5.771631 4.744524 5.338404 4.800840 2.169271 1.093765 3.439603 2.183315 3.927981 3.451807 5.909731 8.198908 8.996695 8.960924 11.016176 10.386850 10.358685 12.503237 14.602197 6.372793 6.419065 4.829084 4.687626 6.428760 4.895430 3.861836 5.654836 0.000000 3.020864 2.739967 2.400047 6.548103 4.758994 11.651305 12.529834 4.201571 4.466542 4.674184 4.955315 4.232365 4.875616 5.392640 2.176128 3.442896 1.094438 3.919968 2.179039 3.445009 5.140300 7.594830 8.868748 7.650108 10.091290 10.030379 8.981238 11.487411 13.085805 6.019928 4.817712 3.496272 4.977921 5.659407 4.330171 5.245864 6.414613 4.336080 0.000000 6.117147 4.573507 6.725083 4.567797 4.926005 11.002735 10.906822 6.283910 7.269629 2.642859 7.482859 6.163696 7.534426 7.220885 3.428902 2.167944 3.922775 1.097202 3.450261 2.187626 4.020114 5.984459 6.616832 6.949334 8.777847 8.019235 8.295275 10.252372 12.462153 8.174036 8.052335 5.913924 5.978930 8.603437 6.908142 6.327185 8.129976 2.511023 5.017137 0.000000 5.367060 4.657141 4.819476 4.191869 2.246242 9.186317 10.017255 6.171469 6.882408 2.752214 6.860645 5.765540 7.219425 7.632555 3.435866 3.926059 2.174629 3.443089 1.091702 2.178594 2.761395 5.121278 6.440048 5.140772 7.578724 7.548815 6.485186 8.979228 10.636501 7.890670 6.830148 4.869227 6.196926 8.049912 6.527683 7.262627 8.680612 5.019682 2.512815 4.353001 0.000000 7.501993 6.152830 7.662566 2.242467 3.214240 8.679788 8.593613 7.806790 8.873195 1.022324 8.782900 7.381748 9.141808 9.084719 4.774779 3.973878 4.551110 2.569804 3.395190 2.101374 2.034478 3.654074 4.322317 4.691968 6.442571 5.717434 5.999656 7.917756 10.133995 9.590401 9.177924 6.828638 7.272394 10.155422 8.413049 8.308254 10.068623 4.676522 5.525040 2.335327 3.761027 0.000000 11.356426 10.108996 11.286476 2.528842 4.832967 5.832312 4.978673 11.620140 12.801691 4.483959 12.417391 10.966963 13.050127 13.074399 8.705733 7.974839 8.226554 6.569553 6.871251 5.901602 3.957654 2.169151 1.093723 3.448152 3.449538 2.183429 3.916245 4.676349 7.102965 13.219000 12.744612 10.299031 10.779839 14.026779 12.263196 12.304543 14.067406 8.630810 9.033894 6.164789 6.718493 4.001344 0.000000 9.698582 8.916973 9.045981 2.804376 2.206599 4.834685 5.862055 10.322307 11.233928 4.164072 10.847590 9.622963 11.505034 11.935059 7.581565 7.582498 6.487967 6.479412 5.155801 5.142650 2.786003 2.182528 3.455021 1.089912 3.453174 3.933248 2.181507 4.725976 6.287990 11.827817 10.805268 8.666243 9.830225 12.305701 10.725427 11.476030 12.991471 8.593566 6.825453 6.805094 4.351719 4.703094 4.343286 0.000000 13.546853 12.401253 13.294258 4.545072 6.400144 4.046721 2.558192 13.861754 15.040567 6.741713 14.545960 13.115659 15.281655 15.413029 10.985102 10.380969 10.333060 8.988553 8.931274 8.161812 5.889505 3.437392 2.179442 3.937712 2.170809 1.094523 3.435085 2.671584 5.030159 15.377775 14.780610 12.357610 12.968892 16.215091 14.466994 14.694779 16.429189 11.099538 11.015298 8.665939 8.556128 6.428406 2.537178 5.027618 0.000000 12.170954 11.428747 11.436050 4.679910 4.719912 2.415962 4.020982 12.773392 13.710907 6.509216 13.212979 11.995464 13.965080 14.437733 10.095357 10.059017 8.989891 8.898645 7.668731 7.607669 5.152104 3.423154 3.916053 2.170742 2.170831 3.436699 1.093274 2.765256 3.815930 14.181340 13.128332 11.015570 12.171342 14.732139 13.168313 13.985963 15.496442 11.046409 9.271657 9.107551 6.836534 6.862339 5.009510 2.513989 4.330280 0.000000 16.430130 15.663752 15.733049 8.263283 8.965642 2.131012 2.713563 16.861017 18.018235 10.395737 17.221490 15.940928 18.327468 18.715644 14.291623 14.088217 13.269056 12.819045 11.910443 11.653503 9.143847 6.853967 6.433911 6.147594 4.106879 5.134801 4.761495 2.731834 1.103145 18.122143 17.186822 14.992135 15.972430 19.123927 17.538101 18.202887 19.760500 14.998373 13.610033 12.814506 11.147841 10.485438 7.293552 6.822994 5.103289 4.425490 0.000000 16.519338 15.650937 15.835139 8.256443 8.979063 2.131286 2.695018 17.109270 18.024215 10.387461 17.590107 16.324089 18.186184 18.655860 14.286217 14.076119 13.270803 12.804997 11.913534 11.647351 9.144368 6.848800 6.423879 6.147451 4.099978 5.122961 4.761850 2.721676 1.103097 18.535778 17.542378 15.374282 16.415662 18.955069 17.325517 18.133289 19.725554 14.982248 13.617129 12.793820 11.158216 10.468417 7.281102 6.826828 5.086948 4.431544 1.796283 0.000000 16.077982 15.387646 15.252716 8.402290 8.687411 2.056817 3.789266 16.669002 17.617911 10.403440 17.013769 15.819877 17.853097 18.380787 14.062193 14.012064 12.935968 12.818427 11.631292 11.558571 9.074142 7.013233 6.901769 6.026994 4.453450 5.742442 4.651106 3.315547 1.099037 17.968638 16.875548 14.819235 15.975553 18.576272 17.042154 17.946277 19.441726 14.982485 13.157698 12.944990 10.770567 10.640826 7.886547 6.481205 5.977549 3.968803 1.816595 1.816879 0.000000 0.5174829 0.0353646 0.0348013 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= 308 308 308 308 308 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23871 NPrTT= 121946 LenC2= 15589 LenP2D= 47067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.19D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 299 299 299 299 299 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1690.25278260897 -1689.92385004581 0.328932563168 -1690.65992300414 -0.736072958335 -1690.80918393108 -0.149260926937 -1690.93474443473 -0.125560503650 -1690.94553580853 -0.010791373802 -1690.94762700030 -0.002091191765 -1690.94799888603 -0.000371885733 -1690.94803976664 -0.000040880616 -1690.94801711700 0.000022649644 -1690.94802085668 -0.000003739679 -1690.94802018854 0.000000668139 -1690.94802411575 -0.000003927207 -1690.94802433513 -0.000000219379 -1690.94802434563 -0.000000010506 -1690.94802434590 -0.000000000267 -1690.94802434593 -0.000000000027 -1690.94802434595 -0.000000000024 -1690.94802435 18 1.686323086268e+03 -9.379572623542e+03 3.295267015996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 402653184 MDV= 402418971 LenX= 402418971 LenY= 402304286 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. 9.49899118e-01 -1.44082904e-01 1.60774562e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 15 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009645477 0.030507810 0.003894760 0.021807203 0.042928795 -0.019441400 -0.044463223 -0.083809161 -0.028920927 0.033404371 0.029190521 0.015009950 -0.001003807 -0.030757797 -0.019007434 0.010372755 -0.005772823 0.019281389 -0.019616006 0.001538858 -0.022015123 0.011254855 0.035126704 0.024184468 0.023298630 0.039993094 0.005929858 -0.010421960 0.010907779 0.007870048 0.010524660 -0.017561132 0.018585342 -0.016100779 -0.009939976 0.021228400 0.019477988 -0.017849437 -0.003377642 0.009373289 -0.002838731 -0.024901587 -0.021441500 0.000056533 0.005200513 0.006698634 0.009899159 0.005254274 -0.005283811 -0.004799029 -0.005756066 0.001528298 0.009758566 0.004660753 0.009059182 -0.016108220 -0.011342114 -0.020284198 -0.009037980 -0.002774130 0.018150949 0.018257786 0.009477036 -0.031018713 -0.014638463 -0.005981827 -0.000390347 0.007395822 -0.008838745 0.002467228 -0.003350050 0.009635862 -0.000660933 -0.003776251 0.004526001 0.002423181 0.009892870 -0.009876815 0.011011060 -0.002099862 0.016149391 0.004568024 0.003827172 -0.001623605 -0.016239823 -0.010984464 -0.000895649 0.007470359 0.001635606 0.004841748 0.001026472 -0.010434381 -0.004577586 -0.006382882 -0.007617085 -0.005248642 -0.003485710 0.005458848 0.005986047 0.007933864 0.001028963 0.004334337 -0.004338414 -0.010812585 -0.000007188 -0.007397039 -0.006859385 -0.004847606 0.003207199 0.006804839 -0.004751950 0.005307122 0.001605394 0.000937582 0.004238571 -0.004452372 -0.001586291 -0.001966941 0.005372165 0.003311208 -0.010368978 0.000794352 0.001316140 -0.004549294 0.003685599 0.002592973 0.003926054 0.003830528 -0.002544770 0.004604077 -0.000140795 0.003903564 -0.005538945 -0.001886912 -0.003164810 -0.005954338 -0.003477888 -0.001255214 -0.006305381 0.002706727 -0.003977693 -0.003088846 -0.001760440 -0.007056351 0.003522362 -0.001439272 0.005659520 0.083809161 0.014846238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1691.01188329599 -1691.01190020896 -0.000016912970 -1691.01189992312 0.000000285835 -1691.01190029377 -0.000000370649 -1691.01190031976 -0.000000025987 -1691.01190032780 -0.000000008042 -1691.01190032846 -0.000000000660 -1691.01190032844 0.000000000023 -1691.01190032838 0.000000000059 -1691.01190033 9 1.683704381487e+03 -9.198854776190e+03 3.206759167435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 402653184 MDV= 402418971 LenX= 402418971 LenY= 402304286 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74229 1.22725 0.95488 1.02611 1.03871 0.30145 1.82864 1.82965 1.83030 0.16571 0.16517 0.16569 0.54923 0.56069 0.56488 0.30652 0.20565 0.31736 1.13235 0.85941 0.93085 0.95427 1.01813 1.18939 1.21456 0.28319 0.46837 0.50049 1.13272 0.85904 0.96384 1.01407 1.13898 0.97865 1.19422 0.45199 0.36518 0.49660 1.13229 0.85941 0.94202 0.89253 0.97818 1.20100 1.26770 0.18552 0.39887 0.48336 1.13252 0.85918 0.97435 0.85624 1.29145 1.02659 1.06863 0.42910 0.21254 0.40234 1.13240 0.85929 0.95040 0.89492 1.07435 1.07874 1.26232 0.28793 0.27024 0.47808 1.13253 0.85916 0.97496 0.85811 1.17257 1.18090 1.02198 0.31459 0.35667 0.38571 1.15995 0.83016 0.87271 0.92514 0.97471 1.05417 0.84505 0.27203 0.38660 0.09078 1.15973 0.83043 0.85398 0.90655 1.00287 1.00310 0.93138 0.29559 0.26855 0.17603 1.15908 0.83118 0.82113 0.74065 0.96754 0.99059 1.17922 0.11973 0.17421 0.47166 1.17434 0.81430 0.75472 0.60396 0.90534 0.91852 0.80431 0.11059 0.16357 0.13657 1.17433 0.81431 0.75369 0.60574 0.87924 0.94324 0.80826 0.09637 0.17132 0.13927 1.17434 0.81433 0.75451 0.60492 0.96691 0.89290 0.76819 0.23991 0.11602 0.06172 1.17434 0.81432 0.75657 0.59908 0.95806 0.84297 0.82590 0.20540 0.08622 0.10485 1.17445 0.81405 0.77083 0.32265 0.74328 0.95396 0.82938 -0.03211 -0.14053 0.20182 1.17436 0.81410 0.75141 0.54505 0.92538 0.92015 0.77686 0.09456 0.12641 0.24123 1.17435 0.81404 0.75020 0.56582 0.91137 0.94908 0.76624 0.00308 0.15549 0.24725 1.17434 0.81412 0.74688 0.55280 0.91446 0.91923 0.79413 0.12262 0.13205 0.26367 1.17434 0.81406 0.74994 0.56582 0.93653 0.92295 0.76711 0.05774 0.10044 0.23916 1.17437 0.81413 0.76335 0.30899 0.80196 0.95136 0.82453 -0.09555 -0.23621 0.20412 1.17449 0.81429 0.79797 0.15699 0.81484 0.85556 0.79887 0.12723 0.06906 0.15157 1.17450 0.81401 0.77893 0.31025 0.74590 0.95708 0.81393 -0.07998 -0.09784 0.20127 1.17434 0.81408 0.74924 0.55764 0.91480 0.93403 0.78136 0.05084 0.17757 0.24711 1.17433 0.81408 0.75023 0.54684 0.94652 0.91589 0.77167 0.03922 0.09521 0.24581 1.17432 0.81394 0.75274 0.46132 0.88561 0.92516 0.80862 -0.09327 -0.20553 0.23665 1.17440 0.81402 0.75540 0.55753 0.93752 0.93334 0.73378 0.10444 0.09715 0.21961 1.17440 0.81396 0.75302 0.58813 0.91615 0.95644 0.73029 0.00989 0.16092 0.22193 1.17461 0.81385 0.80365 0.24611 0.92614 0.78907 0.73374 0.07184 0.08843 0.17901 1.17437 0.81432 0.75170 0.67013 0.69806 0.95172 0.97861 0.06318 0.19314 0.20455 0.51327 0.23025 0.50812 0.22219 0.50883 0.22442 0.51322 0.23083 0.51327 0.23127 0.50972 0.22807 0.50915 0.22368 0.51332 0.23537 0.51144 0.23359 0.50493 0.19269 0.51488 0.25721 0.50653 0.19501 0.48887 0.17556 0.51163 0.23131 0.50537 0.18915 0.51002 0.21665 0.51114 0.21579 0.50981 0.24823 0.50970 0.24794 0.51318 0.25482 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 P O O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.219821 -0.550992 -0.595286 -0.340892 -0.252949 -0.288667 -0.257189 -0.411302 -0.428197 -0.454984 -0.386213 -0.385777 -0.393741 -0.367704 0.362217 -0.369502 -0.336925 -0.434299 -0.328100 0.488952 0.239124 0.381963 -0.401009 -0.299799 0.240436 -0.327191 -0.325133 0.173540 -0.499783 0.256482 0.269689 0.266742 0.255948 0.255465 0.262208 0.267169 0.251315 0.254969 0.302377 0.227913 0.298462 0.335571 0.257067 0.305483 0.273328 0.273070 0.241957 0.242361 0.232005 0.00000 1.21505112e+00 1.15073413e+00 1.50825417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0884 2.9249 0.3834 4.2708 -161.4577 -171.0471 -167.1152 27.4705 -0.2134 -1.6189 5.0823 -4.5071 -0.5752 27.4705 -0.2134 -1.6189 60.6550 173.4742 0.1336 -143.7066 -109.9400 -46.8827 29.7526 22.3970 -9.9615 -3.3775 -32571.6426 -1661.1955 -1199.6527 2872.1064 -474.1260 642.2671 106.1456 10.4282 127.1945 -5944.2579 -5503.6877 -492.2948 -36.6970 -51.6315 19.1523 0 -1691.0119003 3.961E-9 1.298E-5 3.7785503,-3.3509066,-0.4276437,20.4236343,-0.1586249,-1.2035802 C01 [X(C19H20N3O6P1)] 1.2150511 1.1507341 0.1508254 @ -0.000004429 -0.000064285 -0.000014561 0.000004108 0.000028381 0.000038655 -0.000001014 0.000030437 0.000018643 -0.000005828 0.000014918 -0.000027596 -0.000014046 0.000025801 -0.000004272 0.000005703 0.000001442 -0.000025672 0.000006056 -0.000003428 -0.000002407 -0.000008468 0.000012095 0.000011823 0.000007846 0.000016433 -0.000043789 -0.000002571 0.000001181 0.000008922 -0.000017643 -0.000002486 -0.000013545 0.000015321 -0.000011289 -0.000009866 -0.000006103 -0.000016645 0.000017055 -0.000012711 -0.000014283 0.000013394 0.000003014 -0.000018608 -0.000018341 -0.000000122 0.000007061 -0.000009443 0.000008818 -0.000003059 0.000004482 0.000004914 -0.000001170 0.000002804 -0.000008448 0.000009596 -0.000000889 0.000003422 -0.000007710 -0.000007314 0.000020160 -0.000047728 0.000009196 -0.000021832 0.000010050 0.000014101 0.000011113 -0.000012432 -0.000002384 0.000019277 0.000033051 -0.000003265 0.000006929 0.000015326 0.000000110 -0.000015297 -0.000009247 0.000002092 0.000005066 -0.000019546 -0.000001733 -0.000005277 0.000009766 0.000018969 -0.000011487 -0.000001496 0.000019474 0.000001094 0.000005126 -0.000001575 0.000009574 0.000005005 0.000005818 -0.000002654 0.000006286 0.000000651 -0.000003141 0.000002833 -0.000000810 0.000002176 -0.000000931 0.000006525 0.000005196 0.000005068 0.000003871 0.000001784 -0.000003217 -0.000003301 0.000000610 0.000001063 0.000000921 0.000001821 -0.000004675 -0.000001190 -0.000003857 0.000000741 -0.000000286 -0.000000392 -0.000001496 -0.000003480 0.000000474 -0.000000504 0.000002681 0.000000198 -0.000000879 0.000002157 -0.000001438 0.000000712 -0.000002902 -0.000003731 -0.000008473 0.000003908 0.000003304 0.000002383 -0.000003129 -0.000000194 0.000003325 0.000000241 -0.000000656 0.000008226 -0.000005288 0.000003885 -0.000005076 -0.000004480 -0.000000525 0.000002360 0.000005022 397.1935609999997 AuxInfo=1/0/N:29,26,27,18,19,23,24,16,17,11,12,13,14,25,20,22,15,28,21,10,8,9,7,5,3,6,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,29.4/rA:49P4OO1OO1OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;;s8;s8s11;s9;s9s13;s2;s15;s15;s16;s17;s10s18s19;s4s5s10;s4;s22;s22;;s23s25;s24s25;s6s7s25;s6;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s10;s23;s24;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000038849 EM64L-G09RevD.01 25-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H20N3O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.1935609999997 0 1 AuxInfo=1/0/N:29,26,27,18,19,23,24,16,17,11,12,13,14,25,20,22,15,28,21,10,8,9,7,5,3,6,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,29.4/rA:49P4OO1OO1OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;;s8;s8s11;s9;s9s13;s2;s15;s15;s16;s17;s10s18s19;s4s5s10;s4;s22;s22;;s23s25;s24s25;s6s7s25;s6;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s10;s23;s24;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18693.inp" -scrdir="/scratch/" chk=000038849-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 000038849 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 31 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000034 0.079981 0.023554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.382828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2617.3793406365 338 788 338 109 109 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1935609999997 AuxInfo=1/0/N:29,26,27,18,19,23,24,16,17,11,12,13,14,25,20,22,15,28,21,10,8,9,7,5,3,6,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,29.4/rA:49P4OO1OO1OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;;s8;s8s11;s9;s9s13;s2;s15;s15;s16;s17;s10s18s19;s4s5s10;s4;s22;s22;;s23s25;s24s25;s6s7s25;s6;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s10;s23;s24;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.774434 0.000000 1.597517 2.840200 0.000000 9.015523 7.869239 8.828689 0.000000 7.559773 6.719547 7.037578 2.391669 0.000000 14.522884 13.717101 13.831354 6.438252 7.005341 0.000000 15.257584 14.260318 14.786603 6.474497 7.771600 2.330695 0.000000 1.783069 2.763925 2.898131 9.421563 8.195551 15.060627 15.663983 0.000000 1.742513 2.736740 2.834345 10.495761 9.090251 16.068595 16.791356 2.734972 0.000000 6.894320 5.662090 6.890022 2.238354 2.367262 8.518380 8.708125 7.320598 8.328558 0.000000 2.814823 4.154159 3.292746 10.201591 8.831103 15.499484 16.219746 1.525290 3.647695 8.234329 0.000000 2.818164 3.591165 3.330749 8.813264 7.599903 14.236282 14.849481 1.525257 4.149329 6.874674 1.514061 0.000000 2.852886 3.187023 3.687472 10.765632 9.391363 16.311247 17.029580 4.130622 1.506778 8.616773 5.141683 5.517943 0.000000 2.869300 3.079349 4.198429 10.901243 9.753996 16.746041 17.305186 3.508090 1.507364 8.681036 4.648494 5.008829 1.523416 0.000000 2.825855 1.418464 3.379332 6.452047 5.376708 12.353909 12.851176 3.583743 4.101915 4.247617 4.833038 3.878131 4.495349 4.481815 0.000000 3.993319 2.407247 4.747415 5.958604 5.425366 12.190957 12.432934 4.354851 5.106456 3.729734 5.672113 4.546054 5.431284 5.154015 1.412714 0.000000 3.326241 2.488911 3.179649 5.803651 4.314666 11.314313 12.006980 4.264496 4.788518 3.776130 5.212936 4.246536 5.175491 5.471699 1.414596 2.455018 0.000000 5.192857 3.703781 5.684538 4.616856 4.422005 10.946376 11.082791 5.517629 6.435240 2.429167 6.696377 5.413929 6.732224 6.547840 2.436705 1.407172 2.825585 0.000000 4.702492 3.763219 4.462865 4.414438 2.956988 9.959524 10.600925 5.445554 6.190702 2.501230 6.309173 5.160645 6.535129 6.806141 2.444690 2.834362 1.410295 2.453882 0.000000 5.490741 4.239915 5.576886 3.636078 3.027334 9.743597 10.075916 5.989835 6.904337 1.425189 6.982396 5.688393 7.216088 7.272599 2.823832 2.453979 2.450085 1.420090 1.418996 0.000000 7.702988 6.644429 7.434795 1.430560 1.251009 7.231749 7.616804 8.210250 9.201841 1.378895 8.975906 7.646128 9.490899 9.699131 5.236665 4.959803 4.450717 3.748766 3.044056 2.516179 0.000000 10.213264 9.153328 9.884094 1.418649 2.974644 5.029354 5.116291 10.650911 11.722842 3.608580 11.339534 9.968897 11.986138 12.199659 7.740635 7.338137 6.963230 6.017746 5.553437 4.960101 2.521104 0.000000 11.373293 10.224768 11.149667 2.366018 4.360443 4.845696 4.297384 11.720500 12.861166 4.568920 12.444482 11.026746 13.113891 13.243901 8.808094 8.237530 8.161520 6.856961 6.763941 5.985803 3.730162 1.416194 0.000000 10.450048 9.558303 9.906833 2.521720 2.900314 4.188876 4.901841 10.993859 11.984787 4.377571 11.566780 10.275039 12.249215 12.602422 8.180539 8.008556 7.200686 6.792430 5.817451 5.557719 3.053072 1.416606 2.468543 0.000000 12.842351 11.879554 12.350652 4.230140 5.332719 2.397038 2.441612 13.300984 14.376571 6.419468 13.869486 12.525437 14.625735 14.928258 10.478537 10.145791 9.588614 8.834572 8.187248 7.742270 5.246212 2.817570 2.448718 2.462305 0.000000 12.629622 11.535899 12.312146 3.672533 5.360867 3.702926 2.894455 12.998209 14.137576 5.907045 13.659970 12.255613 14.384919 14.568438 10.119307 9.606578 9.392654 8.236316 7.984106 7.308094 4.942816 2.436608 1.403752 2.843368 1.420333 0.000000 11.814328 10.956803 11.210357 3.770600 4.266094 2.779227 3.714411 12.355048 13.354598 5.761434 12.874591 11.591860 13.610500 13.995653 9.584573 9.414741 8.579284 8.184785 7.207221 6.965526 4.456315 2.428275 2.822842 1.409726 1.417468 2.449900 0.000000 14.273725 13.343859 13.727194 5.714779 6.738096 1.400839 1.257164 14.736444 15.814341 7.906913 15.260059 13.927563 16.057371 16.390832 11.947639 11.632548 11.026554 10.321914 9.632285 9.224689 6.722370 4.304569 3.791252 3.838720 1.487613 2.494221 2.547351 0.000000 15.970332 15.187274 15.242725 7.895128 8.471728 1.480230 2.722036 16.507988 17.517277 9.993988 16.912635 15.660163 17.754394 18.211085 13.828452 13.670836 12.774821 12.422536 11.427698 11.223796 8.711668 6.480356 6.178971 5.668822 3.755895 4.924988 4.259292 2.434342 0.000000 3.687934 4.957489 4.320328 11.079956 9.815931 16.438214 17.098591 2.199913 4.180317 9.109085 1.093257 2.269995 5.680933 4.979475 5.714177 6.419393 6.219820 7.473916 7.299661 7.874122 9.901727 12.236911 13.294627 12.514060 14.776370 14.521698 13.819290 16.167031 17.848406 0.000000 2.896434 4.483798 2.863722 10.435719 8.851571 15.452958 16.324245 2.255081 3.699081 8.530040 1.096674 2.239330 5.137414 4.945820 5.156086 6.186675 5.295831 7.173260 6.418511 7.281711 9.144962 11.503432 12.681781 11.599998 13.950033 13.849303 12.876590 15.311044 16.844736 1.858883 0.000000 2.911285 3.595483 2.943894 8.065593 6.689899 13.279741 13.989654 2.261007 4.501476 6.217470 2.239430 1.096821 5.759338 5.508462 3.580653 4.383225 3.592414 5.069210 4.398656 5.081187 6.850074 9.154458 10.273006 9.363739 11.646499 11.459428 10.660644 13.029916 14.694166 3.166615 2.517733 0.000000 3.692786 4.129760 4.370714 8.786664 7.838390 14.331342 14.794773 2.200069 4.922429 6.893659 2.269580 1.093374 6.261177 5.550378 4.277708 4.620943 4.786675 5.390501 5.527411 5.805742 7.739369 9.966782 10.923237 10.387931 12.534515 12.168273 11.696538 13.937336 15.752962 2.613235 3.167699 1.856762 0.000000 3.684256 4.242436 4.264430 11.710372 10.237377 17.095490 17.897121 4.928600 2.194333 9.596386 5.737073 6.314250 1.093562 2.278710 5.522979 6.505803 6.084242 7.785670 7.444727 8.205703 10.411355 12.894762 14.053164 13.089972 15.485475 15.299458 14.429772 16.898138 18.522653 6.209502 5.592797 6.554507 7.111321 0.000000 3.006684 2.844677 3.682779 9.989480 8.640841 15.494679 16.200279 4.506294 2.241498 7.881748 5.642502 5.761920 1.096338 2.247189 3.960152 4.884100 4.568639 6.095125 5.854719 6.518583 8.731186 11.192235 12.314471 11.454702 13.810076 13.572465 12.806440 15.234293 16.933500 6.311031 5.637556 5.845010 6.495183 1.854859 0.000000 3.026048 2.636997 4.494099 10.228635 9.280794 16.243652 16.675884 3.515442 2.237473 7.995892 4.872710 4.922054 2.248825 1.094980 3.931621 4.355300 5.105985 5.750546 6.343464 6.619727 9.100662 11.566636 12.541446 12.071326 14.334997 13.891631 13.475260 15.810420 17.717569 5.228080 5.337505 5.421241 5.307755 3.174980 2.529245 0.000000 3.702867 4.103296 5.008079 11.925497 10.805267 17.804541 18.347443 4.009670 2.190405 9.696754 4.955098 5.532386 2.276653 1.093890 5.504431 6.106974 6.514591 7.511944 7.851534 8.292112 10.737282 13.235857 14.262823 13.655222 15.975338 15.596686 15.050841 17.441133 19.270839 5.062980 5.281343 6.168862 6.007357 2.620172 3.172495 1.857586 0.000000 4.206663 2.600821 5.259459 6.793593 6.464762 13.124985 13.248170 4.355134 5.043574 4.611184 5.771631 4.744524 5.338403 4.800840 2.169272 1.093765 3.439603 2.183315 3.927981 3.451807 5.909731 8.198908 8.996694 8.960924 11.016176 10.386849 10.358686 12.503237 14.602196 6.372794 6.419065 4.829084 4.687625 6.428760 4.895431 3.861837 5.654836 0.000000 3.020865 2.739968 2.400047 6.548103 4.758994 11.651305 12.529834 4.201571 4.466542 4.674184 4.955316 4.232366 4.875616 5.392641 2.176128 3.442897 1.094439 3.919968 2.179039 3.445010 5.140300 7.594830 8.868748 7.650108 10.091290 10.030379 8.981238 11.487410 13.085805 6.019929 4.817712 3.496272 4.977921 5.659407 4.330171 5.245864 6.414612 4.336081 0.000000 6.117147 4.573508 6.725084 4.567797 4.926006 11.002735 10.906822 6.283910 7.269629 2.642859 7.482859 6.163697 7.534426 7.220885 3.428902 2.167944 3.922775 1.097203 3.450261 2.187626 4.020113 5.984458 6.616831 6.949333 8.777847 8.019235 8.295275 10.252371 12.462152 8.174037 8.052335 5.913924 5.978930 8.603438 6.908142 6.327185 8.129976 2.511023 5.017138 0.000000 5.367060 4.657141 4.819476 4.191869 2.246242 9.186318 10.017256 6.171468 6.882408 2.752214 6.860645 5.765540 7.219424 7.632555 3.435865 3.926059 2.174629 3.443089 1.091702 2.178594 2.761396 5.121279 6.440048 5.140772 7.578724 7.548815 6.485186 8.979227 10.636501 7.890670 6.830148 4.869226 6.196926 8.049912 6.527682 7.262627 8.680611 5.019682 2.512815 4.353001 0.000000 7.501994 6.152830 7.662567 2.242467 3.214241 8.679788 8.593613 7.806789 8.873195 1.022324 8.782900 7.381748 9.141807 9.084719 4.774779 3.973878 4.551110 2.569804 3.395190 2.101374 2.034478 3.654073 4.322317 4.691967 6.442571 5.717433 5.999656 7.917755 10.133994 9.590401 9.177924 6.828638 7.272394 10.155422 8.413049 8.308254 10.068623 4.676522 5.525040 2.335327 3.761028 0.000000 11.356425 10.108996 11.286476 2.528842 4.832967 5.832313 4.978674 11.620140 12.801691 4.483958 12.417391 10.966963 13.050126 13.074399 8.705733 7.974838 8.226554 6.569552 6.871251 5.901602 3.957654 2.169151 1.093723 3.448152 3.449538 2.183430 3.916246 4.676350 7.102965 13.219001 12.744612 10.299030 10.779838 14.026779 12.263195 12.304543 14.067405 8.630810 9.033894 6.164788 6.718493 4.001344 0.000000 9.698582 8.916973 9.045981 2.804376 2.206599 4.834685 5.862055 10.322307 11.233927 4.164072 10.847590 9.622963 11.505034 11.935059 7.581564 7.582498 6.487967 6.479412 5.155801 5.142650 2.786003 2.182529 3.455021 1.089913 3.453175 3.933248 2.181507 4.725976 6.287990 11.827817 10.805267 8.666242 9.830225 12.305701 10.725427 11.476030 12.991471 8.593566 6.825453 6.805093 4.351719 4.703094 4.343286 0.000000 13.546854 12.401254 13.294258 4.545073 6.400144 4.046721 2.558192 13.861754 15.040567 6.741713 14.545960 13.115660 15.281655 15.413030 10.985102 10.380969 10.333060 8.988553 8.931275 8.161812 5.889505 3.437393 2.179443 3.937712 2.170809 1.094523 3.435085 2.671584 5.030158 15.377776 14.780610 12.357610 12.968892 16.215092 14.466994 14.694779 16.429189 11.099538 11.015298 8.665939 8.556128 6.428406 2.537178 5.027619 0.000000 12.170954 11.428748 11.436051 4.679909 4.719912 2.415962 4.020982 12.773391 13.710906 6.509215 13.212979 11.995464 13.965079 14.437733 10.095356 10.059017 8.989891 8.898645 7.668731 7.607669 5.152104 3.423154 3.916053 2.170742 2.170830 3.436698 1.093273 2.765255 3.815930 14.181340 13.128332 11.015570 12.171342 14.732139 13.168313 13.985963 15.496442 11.046409 9.271657 9.107551 6.836534 6.862339 5.009510 2.513989 4.330279 0.000000 16.430130 15.663752 15.733049 8.263283 8.965642 2.131011 2.713563 16.861016 18.018235 10.395736 17.221489 15.940928 18.327467 18.715644 14.291622 14.088217 13.269056 12.819045 11.910443 11.653502 9.143847 6.853967 6.433911 6.147594 4.106878 5.134801 4.761495 2.731834 1.103145 18.122143 17.186822 14.992134 15.972429 19.123927 17.538101 18.202886 19.760500 14.998372 13.610033 12.814505 11.147841 10.485438 7.293552 6.822993 5.103289 4.425489 0.000000 16.519338 15.650936 15.835139 8.256442 8.979062 2.131285 2.695017 17.109269 18.024214 10.387460 17.590106 16.324089 18.186183 18.655860 14.286216 14.076118 13.270802 12.804997 11.913533 11.647350 9.144367 6.848800 6.423879 6.147451 4.099977 5.122960 4.761850 2.721676 1.103096 18.535778 17.542377 15.374281 16.415661 18.955069 17.325516 18.133289 19.725553 14.982248 13.617128 12.793819 11.158216 10.468417 7.281102 6.826828 5.086947 4.431544 1.796282 0.000000 16.077981 15.387646 15.252716 8.402289 8.687410 2.056816 3.789266 16.669001 17.617910 10.403439 17.013769 15.819877 17.853096 18.380787 14.062192 14.012064 12.935968 12.818426 11.631292 11.558571 9.074142 7.013233 6.901769 6.026994 4.453450 5.742442 4.651105 3.315547 1.099038 17.968638 16.875547 14.819234 15.975552 18.576272 17.042153 17.946276 19.441725 14.982484 13.157697 12.944989 10.770567 10.640826 7.886547 6.481205 5.977548 3.968802 1.816595 1.816879 0.000000 C19H20N3O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1935609999997 AuxInfo=1/0/N:29,26,27,18,19,23,24,16,17,11,12,13,14,25,20,22,15,28,21,10,8,9,7,5,3,6,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,29.4/rA:49P4OO1OO1OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;;s8;s8s11;s9;s9s13;s2;s15;s15;s16;s17;s10s18s19;s4s5s10;s4;s22;s22;;s23s25;s24s25;s6s7s25;s6;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s10;s23;s24;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5174829 0.0353646 0.0348013 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= 23871 NPrTT= 121946 LenC2= 15589 LenP2D= 47067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.19D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 299 299 299 299 299 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1690.32121709073 -1689.63509443681 0.686122653922 -1690.54458802060 -0.909493583789 -1690.80958734321 -0.264999322613 -1690.97443703749 -0.164849694280 -1691.00128745489 -0.026850417396 -1691.01067621274 -0.009388757852 -1691.01169620877 -0.001019996027 -1691.01186035127 -0.000164142501 -1691.01189180391 -0.000031452644 -1691.01188861810 0.000003185817 -1691.01187590382 0.000012714274 -1691.01189506990 -0.000019166077 -1691.01189611500 -0.000001045099 -1691.01189675231 -0.000000637316 -1691.01189676799 -0.000000015677 -1691.01189676909 -0.000000001100 -1691.01189676931 -0.000000000220 -1691.01189676928 0.000000000028 -1691.01189677 19 1.683704474308e+03 -9.198855512200e+03 3.206759800487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365992 IEndB= 365992 NGot= 402653184 MDV= 402418415 LenX= 402418415 LenY= 402303730 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652352 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= 530000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 9.09D+02 1.48D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 2.79D+02 3.12D+00. 147 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 1.10D+00 1.01D-01. 147 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 7.07D-04 1.59D-03. 128 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 1.19D-07 3.41D-05. 20 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 1.33D-11 3.18D-07. 2 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 2.95D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 738 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 499.085 16.394 236.997 9.357 -27.120 179.560 727.951 30.153 520.286 19.708 -111.830 304.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7708.500S 2017-06-25T12:26:01.000+02:00 -76.49943 -18.83071 -18.80563 -18.80175 -18.77199 -18.75635 -18.74624 -14.06393 -14.03491 -14.03366 -10.07261 -10.02667 -9.98980 -9.97536 -9.96824 -9.95450 -9.95319 -9.95086 -9.94992 -9.94936 -9.92847 -9.92567 -9.92200 -9.92128 -9.92113 -9.92039 -9.91632 -9.91411 -9.91282 -6.46995 -4.68714 -4.68571 -4.68511 -1.03372 -1.00471 -0.96850 -0.96103 -0.92628 -0.91323 -0.89739 -0.89110 -0.87434 -0.79655 -0.78394 -0.72054 -0.69793 -0.69322 -0.69283 -0.67676 -0.65616 -0.61749 -0.61186 -0.58718 -0.57785 -0.57668 -0.57246 -0.56834 -0.53960 -0.52883 -0.52193 -0.50952 -0.49302 -0.48796 -0.48208 -0.47062 -0.45468 -0.44221 -0.44136 -0.43446 -0.42955 -0.42188 -0.41057 -0.40929 -0.40671 -0.39591 -0.39336 -0.38944 -0.38813 -0.38677 -0.37818 -0.37098 -0.36342 -0.35633 -0.35517 -0.35457 -0.35254 -0.34700 -0.33828 -0.33670 -0.32992 -0.32392 -0.31977 -0.31804 -0.31107 -0.30236 -0.30107 -0.29671 -0.26904 -0.26046 -0.25604 -0.24776 -0.24378 -0.24102 -0.23829 -0.22954 -0.22717 -0.22539 -0.22051 -0.19768 -0.08664 -0.05799 -0.05233 -0.05006 -0.04230 -0.01017 -0.00305 0.01020 0.01921 0.03148 0.04060 0.04517 0.04700 0.04850 0.04945 0.07903 0.08469 0.08867 0.09488 0.09509 0.09575 0.10088 0.10368 0.11304 0.11496 0.12175 0.13114 0.14280 0.14392 0.15146 0.15316 0.15559 0.15804 0.16163 0.17067 0.17409 0.17471 0.17921 0.18394 0.18724 0.19861 0.20108 0.20208 0.20805 0.20968 0.21551 0.22428 0.22565 0.22890 0.23443 0.24547 0.24699 0.24868 0.25183 0.26019 0.26564 0.26769 0.27181 0.27394 0.27756 0.28157 0.28854 0.28960 0.29157 0.30033 0.30420 0.30817 0.31052 0.31530 0.32083 0.32450 0.33086 0.33414 0.33850 0.34171 0.34802 0.34962 0.35207 0.35531 0.35991 0.36842 0.37041 0.37297 0.37664 0.37695 0.38325 0.38599 0.38934 0.39544 0.40060 0.40532 0.40873 0.41453 0.42001 0.42772 0.42856 0.43245 0.43948 0.44294 0.45299 0.46202 0.47595 0.47775 0.49242 0.49376 0.50309 0.51236 0.52354 0.52774 0.53126 0.54307 0.55257 0.56694 0.57334 0.58595 0.59842 0.61025 0.61161 0.61508 0.62072 0.63589 0.64081 0.64689 0.65806 0.66760 0.67561 0.70383 0.70673 0.71492 0.72167 0.72431 0.73466 0.74800 0.77181 0.78410 0.79360 0.79607 0.79886 0.81669 0.82822 0.83021 0.83705 0.84117 0.84892 0.85901 0.86832 0.89359 0.90445 0.90835 0.91539 0.91628 0.92671 0.92861 0.93289 0.93857 0.94798 0.96043 0.97853 0.98240 0.99612 1.01657 1.02689 1.04148 1.04422 1.04519 1.06528 1.08222 1.08895 1.09397 1.10906 1.12858 1.14000 1.15963 1.17504 1.18581 1.19318 1.20964 1.21351 1.21816 1.24165 1.25280 1.26721 1.31637 1.33503 1.34363 1.37441 1.40994 1.43024 1.45805 1.51170 1.59170 1.66191 1.70088 1.71397 1.74262 1.75964 4.69689 4.70805 4.77083 6.26414 22.24816 22.28799 22.37486 22.42593 22.44040 22.47306 22.50771 22.52899 22.56258 22.56364 22.56415 22.56741 22.57595 22.61279 22.65108 22.69571 22.71204 22.76487 22.76992 31.45628 31.47803 31.48054 41.50378 41.50573 41.50997 41.52159 41.55199 41.55654 166.62965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 P O O O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.219838 -0.550978 -0.595137 -0.340958 -0.253109 -0.288666 -0.257208 -0.411278 -0.428326 -0.454984 -0.386338 -0.385628 -0.393719 -0.367748 0.361767 -0.369584 -0.336637 -0.434278 -0.328036 0.488933 0.239496 0.381878 -0.400986 -0.299815 0.240437 -0.327246 -0.325066 0.173591 -0.499842 0.256507 0.269699 0.266727 0.255944 0.255469 0.262182 0.267176 0.251341 0.254984 0.302403 0.227876 0.298472 0.335571 0.257048 0.305480 0.273348 0.273029 0.241969 0.242376 0.232026 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O O O N N N C C C C C C C C C C C C C C C C C C C 1.219838 -0.550978 -0.595137 -0.340958 -0.253109 -0.288666 -0.257208 -0.411278 -0.428326 -0.119413 0.139868 0.137044 0.123933 0.150769 0.361767 -0.114600 -0.034234 -0.206402 -0.029564 0.488933 0.239496 0.381878 -0.143938 0.005665 0.240437 -0.053898 -0.052038 0.173591 0.216529 0.00000 -1.19348448e+00 -1.02953646e+00 5.81395161e-01 4.99085449e+02 1.63939988e+01 2.36997237e+02 9.35651833e+00 -2.71198310e+01 1.79560436e+02 -3.4431 -0.0012 -0.0005 0.0005 2.6982 7.0999 8.3601 14.6097 21.4996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2022 14.4284 21.4810 25.1711 28.4332 37.7408 50.5178 57.2015 63.5889 63.9138 76.8383 89.1318 93.0811 107.3125 120.5890 133.6150 144.0327 165.6945 175.4958 185.9737 200.9144 212.9446 248.1328 271.7732 283.4923 293.6283 313.5469 334.4746 349.5832 353.7301 373.1827 381.6766 385.7782 413.0565 415.4966 437.2823 465.4174 501.9480 504.8840 515.0826 537.6446 592.5734 618.0503 625.3755 632.6849 641.1106 657.6919 675.9787 688.4955 708.5559 719.0593 745.7386 752.7678 776.7753 787.5133 805.0059 808.9584 819.2051 824.4670 825.6249 848.5122 860.0588 863.5650 871.7935 882.3493 910.4517 922.3626 941.8771 951.0010 985.3754 987.1830 995.4947 997.7562 998.3197 1004.2580 1007.5826 1025.8259 1069.2340 1073.6669 1080.5015 1114.2546 1114.4574 1117.2708 1119.8330 1120.3162 1124.8961 1125.8260 1138.5666 1148.7269 1149.3476 1154.9733 1165.5134 1172.7662 1197.7200 1205.5173 1235.6757 1254.5052 1260.2626 1262.2314 1298.4125 1309.3923 1367.3092 1381.1310 1417.4297 1419.1859 1424.0214 1448.3356 1451.6115 1452.8336 1464.0024 1464.2700 1468.7689 1485.8347 1493.3822 1509.2989 1577.6441 1593.7885 1614.4695 1621.5732 1624.6241 1685.3935 3002.9810 3082.6204 3086.8800 3089.3747 3096.3510 3103.7926 3122.1262 3146.8504 3155.5168 3160.9221 3171.5629 3173.0846 3176.2384 3192.0710 3192.5539 3194.1318 3209.4400 3211.3454 3211.4883 3544.2633 4.8900 5.2706 6.2938 4.4176 5.4614 3.6575 4.5787 4.1970 6.2693 4.0322 4.6011 2.1846 2.2873 2.9624 5.1706 3.3807 5.3928 5.0566 5.8027 5.5156 5.5203 4.9607 6.8163 4.9066 7.2882 5.0472 7.1152 5.7128 5.6326 6.6889 5.2768 6.8969 5.7722 2.9989 3.1261 6.4172 6.5323 4.0149 3.6578 6.7107 3.5794 8.8829 7.3004 8.9368 7.9055 1.5969 8.2310 4.5622 3.1914 9.4418 3.8071 6.2421 4.4527 8.8878 6.3363 1.0849 1.1141 1.3964 6.2038 8.8866 1.2905 2.7882 2.0087 1.5698 4.4660 4.8112 8.0601 1.3671 8.9531 1.3207 1.3431 1.0638 1.3411 1.0924 2.8862 3.0394 9.1389 4.1586 1.2748 1.2632 1.3692 1.2634 1.3297 1.3331 1.3182 1.2846 1.2837 2.7227 1.4023 1.6550 1.3925 1.7157 1.7584 1.5070 2.1123 3.2424 4.0675 3.0737 2.5523 1.2690 1.3912 5.9695 6.6915 3.8608 3.5446 1.2116 1.0753 1.0499 1.0769 1.1688 1.0527 1.1688 2.4247 2.2384 2.5049 8.1094 5.4958 6.5656 6.3245 9.2214 9.7001 1.0296 1.0494 1.0503 1.0608 1.0583 1.1044 1.0902 1.1046 1.0885 1.0919 1.0950 1.0922 1.0961 1.0947 1.1182 1.1190 1.1178 1.1183 1.0949 1.0761 0.0002 0.0006 0.0017 0.0016 0.0026 0.0031 0.0069 0.0081 0.0149 0.0097 0.0160 0.0102 0.0117 0.0201 0.0443 0.0356 0.0659 0.0818 0.1053 0.1124 0.1313 0.1325 0.2473 0.2135 0.3451 0.2564 0.4121 0.3766 0.4056 0.4931 0.4330 0.5920 0.5061 0.3015 0.3180 0.7230 0.8337 0.5960 0.5494 1.0490 0.6096 1.8378 1.6430 2.0593 1.8645 0.3867 2.0977 1.2283 0.8913 2.7929 1.1598 2.0453 1.4866 3.1596 2.3153 0.4142 0.4295 0.5521 2.4846 3.5690 0.5474 1.2152 0.8826 0.7030 2.0486 2.3497 4.0401 0.7146 4.7707 0.7556 0.7712 0.6212 0.7866 0.6414 1.7150 1.8180 5.6662 2.8012 0.8658 0.8689 1.0016 0.9245 0.9780 0.9849 0.9748 0.9577 0.9586 2.0796 1.0902 1.2881 1.0944 1.3732 1.4249 1.2738 1.8087 2.9170 3.7716 2.8763 2.3958 1.2605 1.4054 6.5754 7.5204 4.5702 4.2062 1.4476 1.3290 1.3034 1.3392 1.4759 1.3298 1.4856 3.1539 2.9412 3.3620 11.8920 8.2251 10.0828 9.7983 14.3401 16.2341 5.4706 5.8751 5.8964 5.9650 5.9780 6.2685 6.2610 6.4449 6.3856 6.4277 6.4894 6.4793 6.5153 6.5722 6.7148 6.7263 6.7837 6.7951 6.6534 7.9648 1.3215 0.5208 0.4714 0.4918 1.7836 2.5388 0.6408 4.0762 2.1787 1.0967 4.6327 1.7827 0.5246 0.0718 5.5038 1.2508 3.6957 0.6148 11.7212 12.7024 12.4345 7.5468 2.9658 9.1292 3.2099 13.5306 0.3003 9.7048 3.7641 10.1932 7.2574 6.4852 5.3160 0.0072 0.1792 27.9956 9.4859 11.0430 22.5809 19.5684 43.9122 162.2222 2.1654 49.0967 37.2783 24.2692 120.3598 6.9578 85.7573 15.0452 0.4313 35.8555 14.2853 23.0256 70.6597 56.8909 25.5079 43.1187 200.5525 28.4994 7.1574 13.6041 35.8888 74.7348 150.4799 241.0827 2.3248 0.6893 394.6774 1.5393 0.0185 4.1587 0.5847 2.8544 20.2936 63.1052 82.4070 305.5657 6.1147 11.2838 77.9720 0.0690 2.9850 34.9844 15.5155 11.8599 7.4786 1217.2069 0.2737 57.9283 0.1122 130.6223 72.1167 285.7070 37.7063 52.6641 384.6445 157.8926 51.0797 11.0273 9.1467 71.6454 0.8979 107.2145 5.5264 64.2364 9.1593 13.9374 7.2306 5.5472 11.6044 0.5729 493.7934 93.8013 622.9604 46.6561 48.6959 55.2554 1.1423 256.0875 268.6382 47.9317 11.3175 15.4735 18.0015 26.0760 27.4676 19.2826 15.9801 1.0318 1.1420 4.7622 3.2363 3.0440 2.7422 0.7778 1.8452 7.8196 17.9749 3.6084 34.7550 15 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 -0.01 -0.02 -0.02 0.03 0.01 -0.02 -0.09 0.00 -0.04 -0.07 -0.01 -0.05 -0.09 -0.03 0.08 0.16 -0.01 -0.01 -0.03 0.06 0.09 0.01 -0.02 -0.01 0.06 -0.01 -0.04 -0.05 0.14 0.14 -0.03 0.12 0.10 -0.05 -0.07 -0.08 0.10 -0.04 -0.01 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