Gaussian 09 GINC-KIMIK2033 CBGUSER 000254821 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:25,23,24,16,18,17,19,20,22,14,10,12,11,13,15,5,8,6,7,9,21,4,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:46OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s8;s6;s7;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s9;s15s20;s16s18;s17s19;s3;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18155.inp" -scrdir="/scratch/" chk=000254821.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254821 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 16 16 14 12 12 12 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 23 24 25 25 25 4 28 21 21 25 43 5 6 7 8 26 27 10 12 11 13 9 14 15 21 16 29 17 30 18 31 19 32 20 33 22 34 23 35 24 36 23 37 24 38 22 39 40 41 42 44 45 46 1.4328 1.0069 1.2286 1.3893 1.4764 1.0126 1.5557 1.5253 1.5298 1.5014 1.1118 1.1094 1.4021 1.4019 1.403 1.4006 1.4069 1.4073 1.4045 1.4952 1.3975 1.0884 1.3965 1.0939 1.3974 1.0946 1.3988 1.0877 1.3932 1.0917 1.3933 1.0903 1.3986 1.0881 1.3989 1.0885 1.3982 1.0883 1.3978 1.088 1.4016 1.0902 1.0881 1.0878 1.0879 1.1103 1.1023 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 21 21 25 1 1 1 5 5 6 4 4 4 8 8 26 4 4 10 4 4 11 5 5 9 8 8 15 6 6 16 7 7 17 6 6 18 7 7 19 8 8 20 9 9 22 10 10 23 11 11 24 12 12 23 13 13 24 14 14 22 2 2 3 15 15 20 16 16 18 17 17 19 3 3 3 44 44 45 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 28 25 43 43 5 6 7 6 7 7 8 26 27 26 27 27 10 12 12 11 13 13 9 14 14 15 21 21 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 22 34 34 23 35 35 24 36 36 23 37 37 24 38 38 22 39 39 3 9 9 20 40 40 18 41 41 19 42 42 44 45 46 45 46 46 110.9662 121.0617 122.04 116.8983 109.5353 105.421 108.032 111.5272 111.5022 110.5799 112.4373 108.3297 109.463 111.1584 109.9561 105.2286 120.4403 119.8916 119.6657 118.1987 122.296 119.4976 121.7544 119.4221 118.8204 120.2859 120.6353 119.0375 120.035 120.3714 119.5873 120.3065 119.1038 120.5894 120.1258 119.2432 120.6308 120.0985 120.7466 119.1549 120.6398 119.4117 119.9293 120.2899 119.8706 119.833 120.208 119.8181 119.9729 120.0638 119.8694 120.0668 120.1399 119.7866 120.0733 120.2452 119.7915 119.9634 120.2681 119.8952 119.8352 120.6052 124.2632 115.1264 119.6851 120.2365 120.0764 119.8247 120.066 120.1087 119.7877 120.0859 120.1264 110.4107 110.7904 110.8294 107.7859 107.7577 109.1641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 28 28 28 25 25 43 43 21 21 21 43 43 43 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 26 26 27 27 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 14 14 5 5 9 9 8 8 21 21 8 8 15 15 6 6 29 29 7 7 30 30 6 6 31 31 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 21 21 21 21 25 25 25 25 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 22 22 22 22 5 6 7 2 9 2 9 44 45 46 44 45 46 8 26 27 8 26 27 8 26 27 10 12 10 12 10 12 11 13 11 13 11 13 9 14 9 14 9 14 16 29 16 29 18 31 18 31 17 30 17 30 19 32 19 32 15 21 15 21 20 33 20 33 22 34 22 34 2 3 2 3 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 22 39 22 39 20 40 20 40 18 41 18 41 19 42 19 42 16 41 16 41 17 42 17 42 15 40 15 40 44.3343 164.4514 -77.3016 1.6623 -179.1315 -178.3511 0.8552 -0.5837 -119.9179 118.7404 179.429 60.0947 -61.2469 46.5431 -76.6995 169.0607 -69.7695 166.9879 52.7481 166.0682 42.8257 -71.4141 170.9722 -9.5905 -70.2316 109.2057 54.4484 -126.1143 -25.9382 155.0726 -146.3501 34.6607 88.9557 -90.0335 -101.195 79.4565 20.4503 -158.8983 136.566 -42.7826 179.1157 -1.8022 -0.3229 178.7592 -179.2289 0.9401 0.2129 -179.6182 -179.3423 0.8692 -0.324 179.8874 179.2458 -0.7605 0.2694 -179.737 179.3748 1.7341 -1.2729 -178.9136 -179.7869 -1.3821 0.8453 179.2502 1.0065 -178.0636 178.6847 -0.3855 54.7878 -124.3855 -122.882 57.9447 0.1539 179.7772 -178.9354 0.6878 0.18 -179.8674 179.9654 -0.082 0.067 -179.7826 179.8957 0.0461 -0.0716 179.9273 179.9347 -0.0665 -0.1413 179.4249 -178.5379 1.0283 -0.2865 -179.7655 178.784 -0.695 0.1266 179.8277 -179.4961 0.205 0.0201 179.9832 -179.9324 0.0307 -0.237 -179.938 179.6121 -0.0889 -0.0743 179.9626 179.9268 -0.0362 -0.1451 179.3347 -179.7116 -0.2318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94983 LenC2= 16308 LenP2D= 51197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.48D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00432 0.00461 0.00597 0.00916 0.01152 0.01237 0.01386 0.01410 0.01551 0.01783 0.01908 0.01918 0.02032 0.02065 0.02070 0.02078 0.02091 0.02091 0.02097 0.02099 0.02104 0.02106 0.02108 0.02109 0.02109 0.02112 0.02113 0.02115 0.02116 0.02118 0.02118 0.02122 0.02127 0.02146 0.04684 0.04969 0.05153 0.05284 0.07188 0.07349 0.07613 0.08237 0.09162 0.09628 0.14186 0.14781 0.15800 0.15842 0.15996 0.15998 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16025 0.16155 0.17207 0.18696 0.21679 0.21916 0.21966 0.22001 0.22002 0.22024 0.22029 0.22178 0.23445 0.23554 0.24103 0.24415 0.24575 0.25357 0.25521 0.27218 0.28884 0.30265 0.30964 0.32138 0.32515 0.32628 0.32908 0.32924 0.33420 0.33445 0.34197 0.34366 0.34616 0.34767 0.34792 0.34808 0.34986 0.35002 0.35025 0.35038 0.35038 0.35050 0.35069 0.35079 0.35116 0.35839 0.40333 0.41328 0.41631 0.41679 0.41794 0.41965 0.43158 0.43532 0.44525 0.45051 0.45268 0.45461 0.45569 0.45639 0.45741 0.45899 0.45956 0.46076 0.46140 0.46368 0.47389 0.49353 0.76759 1.14286 RFO step: Lambda=-5.17445933D-07. 1 2 3 0.00241627 0.00000187 0.00000000 0.00000093 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.75500 1.91740 2.42392 2.60676 2.77515 1.92976 2.99149 2.92180 2.93065 2.87299 2.08699 2.08751 2.68041 2.67358 2.68122 2.67949 2.70085 2.68076 2.68783 2.84651 2.66895 2.07206 2.66573 2.06803 2.67229 2.06556 2.67325 2.07087 2.66564 2.06989 2.66317 2.07248 2.67455 2.07174 2.67476 2.07161 2.67137 2.07188 2.66871 2.07186 2.67058 2.07002 2.06973 2.07152 2.07122 2.08068 2.08842 2.08877 1.90170 2.14276 2.05900 2.07995 1.91324 1.86691 1.91175 1.92312 1.92808 1.91975 1.99242 1.86935 1.89027 1.93211 1.89553 1.88077 2.10764 2.09926 2.07606 2.05692 2.15795 2.06804 2.14610 2.08019 2.05644 2.09658 2.12360 2.06285 2.10587 2.09458 2.08246 2.10917 2.06178 2.11211 2.10221 2.06028 2.12068 2.10789 2.10547 2.06977 2.12735 2.06842 2.08739 2.11146 2.08643 2.08423 2.09722 2.09043 2.09545 2.09940 2.09001 2.09377 2.10166 2.08759 2.09393 2.09912 2.08911 2.09496 2.09316 2.09134 2.09866 2.10789 2.15804 2.01722 2.08116 2.09758 2.10441 2.08324 2.09867 2.10123 2.08273 2.10101 2.09943 1.87894 1.93890 1.93811 1.89979 1.90481 1.90258 0.65949 2.74442 -1.45869 0.04062 -3.09243 -3.04204 0.10810 0.02683 -2.05167 2.11098 3.10881 1.03031 -1.09023 0.86368 -1.28160 2.97746 -1.18639 2.95152 0.92739 2.97199 0.82671 -1.19742 2.96145 -0.20282 -1.24320 1.87572 0.88655 -2.27772 -0.58940 2.57814 -2.69860 0.46894 1.45779 -1.65785 -1.68065 1.49388 0.43013 -2.67852 2.49169 -0.61697 3.10410 -0.06275 -0.01512 3.10122 -3.11084 0.03711 0.00848 -3.12675 -3.11361 0.04436 0.00340 -3.12182 3.11580 -0.03768 0.00031 3.13002 -3.12839 0.03274 -0.01931 -3.14137 3.13046 -0.02020 0.02011 -3.13054 0.00441 -3.08718 3.12714 0.03554 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-0.00015 0.00007 0.00037 0.00011 -0.00012 -0.00038 -0.00022 -0.00077 0.00027 -0.00028 0.00029 0.00031 -0.00016 -0.00014 -0.00024 -0.00054 0.00024 -0.00006 0.00012 -0.00053 -0.00010 -0.00075 0.00020 -0.00002 0.00041 0.00019 -0.00018 -0.00049 0.00045 0.00014 -0.00175 -0.00094 -0.00239 -0.00159 -0.00008 -0.00008 0.00017 0.00017 0.00001 0.00002 -0.00001 0.00000 -0.00022 -0.00029 0.00036 0.00028 -0.00017 -0.00018 0.00012 0.00011 -0.00044 -0.00034 -0.00022 -0.00012 0.00016 0.00010 0.00046 0.00040 0.00014 0.00004 0.00014 0.00004 0.00006 0.00012 0.00005 0.00012 0.00001 0.00011 0.00008 0.00018 0.00001 -0.00005 0.00003 -0.00004 0.00015 0.00021 0.00005 0.00011 2.75474 1.91742 2.42394 2.60663 2.77508 1.92978 2.99113 2.92186 2.93093 2.87297 2.08704 2.08746 2.68040 2.67348 2.68124 2.67939 2.70069 2.68069 2.68774 2.84660 2.66884 2.07207 2.66568 2.06798 2.67226 2.06554 2.67324 2.07091 2.66561 2.06992 2.66308 2.07249 2.67452 2.07173 2.67472 2.07162 2.67128 2.07188 2.66861 2.07185 2.67055 2.07001 2.06972 2.07152 2.07122 2.08066 2.08846 2.08871 1.90074 2.14298 2.05865 2.08008 1.91279 1.86668 1.91187 1.92337 1.92805 1.92008 1.99225 1.86959 1.89020 1.93215 1.89553 1.88074 2.10775 2.09915 2.07608 2.05701 2.15792 2.06796 2.14598 2.08032 2.05643 2.09670 2.12361 2.06273 2.10586 2.09466 2.08238 2.10920 2.06163 2.11224 2.10220 2.06018 2.12080 2.10794 2.10552 2.06967 2.12729 2.06837 2.08749 2.11136 2.08633 2.08444 2.09723 2.09043 2.09545 2.09943 2.09008 2.09367 2.10166 2.08762 2.09391 2.09916 2.08900 2.09502 2.09319 2.09139 2.09858 2.10796 2.15813 2.01706 2.08118 2.09758 2.10439 2.08324 2.09868 2.10122 2.08267 2.10098 2.09953 1.87872 1.93889 1.93799 1.89985 1.90503 1.90266 0.65779 2.74264 -1.46014 0.04165 -3.09218 -3.04126 0.10809 0.03010 -2.04832 2.11432 3.11233 1.03391 -1.08664 0.86541 -1.27997 2.97903 -1.18426 2.95354 0.92936 2.97357 0.82818 -1.19600 2.96103 -0.20274 -1.24414 1.87527 0.88594 -2.27783 -0.58932 2.57870 -2.69802 0.47000 1.45786 -1.65730 -1.68099 1.49376 0.43000 -2.67844 2.49153 -0.61690 3.10446 -0.06264 -0.01524 3.10085 -3.11106 0.03633 0.00875 -3.12704 -3.11332 0.04467 0.00324 -3.12196 3.11556 -0.03822 0.00055 3.12996 -3.12827 0.03220 -0.01941 3.14106 3.13066 -0.02021 0.02052 -3.13035 0.00423 -3.08768 3.12759 0.03568 0.75429 -2.39532 -2.36877 0.76480 0.00983 3.13773 -3.10643 0.02146 -0.00274 3.14140 3.12198 -0.01708 0.00316 -3.13844 3.13874 -0.00286 -0.00486 3.13564 -3.13452 0.00598 -0.00607 3.12844 -3.13828 -0.00377 0.01064 -3.12190 3.10260 -0.02994 0.00223 3.13426 -3.12563 0.00640 -0.00159 -3.13880 3.13746 0.00024 -0.00868 -3.14071 3.13292 0.00089 0.00535 -3.14062 -3.13515 0.00207 -0.00979 3.12271 3.13892 -0.01176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000033 0.009417 0.002416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.445960e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 23 24 25 25 25 4 28 21 21 25 43 5 6 7 8 26 27 10 12 11 13 9 14 15 21 16 29 17 30 18 31 19 32 20 33 22 34 23 35 24 36 23 37 24 38 22 39 40 41 42 44 45 46 1.4579 1.0146 1.2827 1.3794 1.4685 1.0212 1.583 1.5462 1.5508 1.5203 1.1044 1.1047 1.4184 1.4148 1.4188 1.4179 1.4292 1.4186 1.4223 1.5063 1.4123 1.0965 1.4106 1.0944 1.4141 1.093 1.4146 1.0959 1.4106 1.0953 1.4093 1.0967 1.4153 1.0963 1.4154 1.0962 1.4136 1.0964 1.4122 1.0964 1.4132 1.0954 1.0953 1.0962 1.096 1.1011 1.1051 1.1053 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 21 21 25 1 1 1 5 5 6 4 4 4 8 8 26 4 4 10 4 4 11 5 5 9 8 8 15 6 6 16 7 7 17 6 6 18 7 7 19 8 8 20 9 9 22 10 10 23 11 11 24 12 12 23 13 13 24 14 14 22 2 2 3 15 15 20 16 16 18 17 17 19 3 3 3 44 44 45 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 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120.3917 119.3316 120.3793 120.2887 107.6555 111.091 111.0453 108.85 109.1377 109.0098 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 28 28 28 25 25 43 43 21 21 21 43 43 43 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 26 26 27 27 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 14 14 5 5 9 9 8 8 21 21 8 8 15 15 6 6 29 29 7 7 30 30 6 6 31 31 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 21 21 21 21 25 25 25 25 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 22 22 22 5 6 7 2 9 2 9 44 45 46 44 45 46 8 26 27 8 26 27 8 26 27 10 12 10 12 10 12 11 13 11 13 11 13 9 14 9 14 9 14 16 29 16 29 18 31 18 31 17 30 17 30 19 32 19 32 15 21 15 21 20 33 20 33 22 34 22 34 2 3 2 3 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 22 39 22 39 20 40 20 40 18 41 18 41 19 42 19 42 16 41 16 41 17 42 17 42 15 40 15 37.786 157.2434 -83.5766 2.3273 -177.183 -174.296 6.1937 1.537 -117.5519 120.95 178.1215 59.0326 -62.4655 49.4852 -73.4303 170.5957 -67.9749 169.1095 53.1355 170.2825 47.367 -68.607 169.6784 -11.6208 -71.2299 107.4709 50.7955 -130.5038 -33.7704 147.7166 -154.6186 26.8684 83.525 -94.9879 -96.2939 85.5932 24.6447 -153.4682 142.763 -35.3498 177.8515 -3.5953 -0.8662 177.6869 -178.2382 2.1261 0.4859 -179.1498 -178.3967 2.5415 0.1947 -178.8671 178.522 -2.1591 0.0179 179.3368 -179.2436 1.8758 -1.1066 180.0128 179.362 -1.1571 1.1524 -179.3668 0.2527 -176.8826 179.1718 2.0365 43.3179 -137.1876 -135.5836 43.911 0.5679 179.7832 -177.9952 1.2201 -0.1577 179.9873 178.8769 -0.9781 0.1932 -179.803 179.8161 -0.1801 -0.2693 179.6691 -179.6018 0.3366 -0.322 179.2661 -179.7974 -0.2092 0.6006 -178.8773 177.7396 -1.7384 0.1197 179.5777 -179.0933 0.3646 -0.0945 -179.8472 179.7601 0.0074 -0.4981 -179.9552 179.498 0.0409 0.3057 -179.9414 -179.6325 0.1204 -0.5696 178.9062 179.844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 0 310.2408999999998 AuxInfo=1/0/N:25,23,24,16,18,17,19,20,22,14,10,12,11,13,15,5,8,6,7,9,21,4,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:46OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s8;s6;s7;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s9;s15s20;s16s18;s17s19;s3;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.832907 0.000000 4.777540 2.275455 0.000000 1.432833 3.436342 5.035365 0.000000 2.442126 3.074743 4.000781 1.555706 0.000000 2.354073 4.792883 6.257952 1.525252 2.547158 0.000000 2.397969 4.005776 5.732895 1.529781 2.550507 2.511374 0.000000 2.823576 3.084021 3.552283 2.541180 1.501449 3.131302 3.875489 0.000000 3.285087 2.411169 2.435140 3.493921 2.541069 4.318760 4.708350 1.406877 0.000000 3.676152 5.903414 7.167400 2.541535 3.201355 1.402138 3.031625 3.951338 5.290312 0.000000 2.702801 4.420994 6.447428 2.517315 3.773248 3.309103 1.402968 4.931050 5.571608 3.960199 0.000000 2.619140 5.238407 6.760009 2.534326 3.541083 1.401866 3.634089 3.619993 4.611083 2.424239 4.076621 0.000000 3.686544 4.756960 6.122073 2.567353 2.964889 3.370824 1.400560 4.457345 5.360823 3.362679 2.421758 4.686000 0.000000 3.643583 4.423272 4.728491 3.269559 2.512141 3.190761 4.705654 1.407310 2.422544 3.786043 5.780520 3.399565 5.260476 0.000000 4.326471 3.481647 3.017598 4.690289 3.826031 5.258730 6.014059 2.438206 1.404479 6.232599 6.819762 5.257775 6.719418 2.793798 0.000000 4.768403 7.145210 8.362264 3.825812 4.469928 2.425019 4.350964 4.962258 6.308852 1.397538 5.103822 2.795505 4.669814 4.448339 7.062604 0.000000 4.078067 5.432379 7.396906 3.812342 4.916503 4.538877 2.428138 6.190832 6.806073 4.926304 1.396489 5.358625 2.797330 7.075689 8.100636 6.001806 0.000000 4.012222 6.608014 8.017557 3.821561 4.719863 2.425762 4.789388 4.704792 5.753719 2.797210 5.193816 1.397390 5.695492 4.127234 6.222611 2.420023 6.359859 0.000000 4.786910 5.709911 7.116800 3.845704 4.328574 4.584080 2.425552 5.822110 6.636190 4.460245 2.792891 5.835502 1.398837 6.659193 8.018014 5.637368 2.419395 6.775572 0.000000 4.602304 5.080406 5.045390 4.520806 3.799035 4.378498 6.005290 2.433064 2.795788 5.016613 6.986043 4.239038 6.630854 1.393155 2.416572 5.465340 8.321955 4.765387 8.027806 0.000000 3.409108 1.228628 1.389287 3.783526 2.959252 4.987998 4.616457 2.521676 1.495220 6.009051 5.296279 5.424013 5.224095 3.801850 2.499371 7.191831 6.373449 6.712620 6.314958 4.290572 0.000000 4.892959 4.702672 4.341311 5.113167 4.318058 5.287940 6.568378 2.816835 2.426476 6.122932 7.444411 5.104440 7.265540 2.423569 1.393289 6.707177 8.781389 5.796233 8.632016 1.401569 3.785076 0.000000 4.905070 7.449851 8.741745 4.328230 5.100626 2.803064 5.082558 5.282552 6.510496 2.424090 5.632852 2.422792 5.691905 4.598992 7.059926 1.398634 6.644426 1.398241 6.694449 5.352816 7.498775 6.561734 0.000000 4.946321 6.005782 7.699831 4.334304 5.142836 5.065881 2.805264 6.569169 7.270536 5.138064 2.421657 6.121248 2.424921 7.454744 8.634752 6.238334 1.398901 7.067924 1.397772 8.782190 6.824142 9.312020 7.122439 0.000000 5.579583 2.784470 1.476359 5.906487 5.026570 7.276073 6.302992 4.863971 3.823219 8.190603 6.830599 7.840775 6.608659 6.125728 4.422211 9.463190 7.574492 9.163442 7.376442 6.507935 2.495258 5.778187 9.901355 7.828039 0.000000 2.822660 2.527876 3.382933 2.178154 1.111845 3.481616 2.649117 2.166948 2.677340 4.114073 3.773036 4.493624 2.863071 3.417402 4.068900 5.449596 4.749227 5.741852 4.065455 4.580284 2.523256 4.844407 6.143813 4.870739 4.189135 0.000000 3.387124 4.103320 4.729399 2.191134 1.109383 2.736038 2.889887 2.149901 3.346215 2.870009 4.262652 3.908403 2.851774 2.706624 4.517336 4.087908 5.262881 4.873294 4.204072 4.057506 3.877477 4.802325 4.948091 5.241614 5.754176 1.764913 0.000000 1.006890 1.876781 3.973445 2.024670 2.532404 3.247137 2.745261 2.842473 2.910626 4.499205 3.011086 3.585931 3.899644 3.940824 4.019345 5.671247 4.264540 4.979527 4.932279 4.814254 2.642863 4.850147 5.871438 5.083945 4.650753 2.536461 3.600328 0.000000 4.098630 5.983587 7.128825 2.751229 3.146976 2.166525 2.842405 4.178075 5.515368 1.088410 3.935836 3.414032 2.705504 4.203075 6.584753 2.154025 4.704866 3.885474 3.737204 5.526922 6.086787 6.593282 3.406894 4.625314 8.061917 3.876913 2.555219 4.773698 0.000000 2.321631 4.314474 6.492712 2.686788 4.079286 3.345449 2.158247 4.969928 5.485011 4.267827 1.093944 3.737424 3.408639 5.766235 6.606997 5.289231 2.168344 4.871308 3.886790 6.838802 5.251026 7.212979 5.547016 3.417084 6.912411 4.184853 4.745741 2.699698 4.502532 0.000000 2.202365 4.729181 6.354149 2.721691 3.717586 2.159343 3.890689 3.579491 4.267948 3.412332 4.134303 1.094641 5.115689 3.547276 4.813876 3.890099 5.476684 2.170173 6.250575 4.193046 4.986838 4.786258 3.418757 6.404956 7.390462 4.543246 4.348328 3.080974 4.314163 3.558827 0.000000 4.094745 4.931111 5.929230 2.797071 2.670539 3.478960 2.168473 4.130914 5.128540 3.250789 3.414214 4.869294 1.087692 4.833370 6.452956 4.537813 3.884907 5.806438 2.149950 6.211270 5.146579 6.913805 5.673249 3.403810 6.534937 2.630343 2.196156 4.290430 2.413039 4.314312 5.393310 0.000000 3.911550 5.167032 5.642985 3.235424 2.704784 2.742879 4.568051 2.163669 3.411922 2.992557 5.696659 3.063915 5.010205 1.091750 3.885370 3.493376 6.938737 3.557001 6.388686 2.156507 4.681719 3.412162 3.749766 7.236570 6.990293 3.748943 2.550676 4.410803 3.444748 5.770292 3.541068 4.529608 0.000000 4.997395 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0.14314 0.02858 1.17438 0.81413 0.75511 0.52264 0.89094 0.81401 0.91772 0.17361 0.21542 -0.03286 1.17423 0.81446 0.73040 0.70041 0.96952 0.76716 0.95457 0.22170 0.07997 0.20941 0.51028 0.23622 0.51295 0.26337 0.45668 0.15632 0.52146 0.23699 0.51084 0.20883 0.50894 0.19240 0.52309 0.25140 0.51609 0.21132 0.51868 0.22858 0.52053 0.25347 0.52001 0.25304 0.52026 0.25272 0.52096 0.25389 0.51847 0.24639 0.51921 0.24641 0.52036 0.25207 0.52021 0.25109 0.49700 0.17874 0.49953 0.22104 0.51214 0.25646 0.51233 0.25729 -4.0766 -1.6492 -2.8871 5.2606 -126.1724 -129.9550 -143.2944 6.5892 -1.3453 2.7873 6.9682 3.1856 -10.1538 6.5892 -1.3453 2.7873 -102.8653 12.8876 11.1306 -49.1060 -60.4239 4.1883 17.8347 4.6083 -4.8547 -13.5341 -5586.0230 -4163.5433 -819.1302 -255.9265 41.3978 20.3498 105.6472 44.6295 88.6771 -1495.6130 -1118.7634 -877.1234 17.4387 17.6676 -80.5934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:25,23,24,16,18,17,19,20,22,14,10,12,11,13,15,5,8,6,7,9,21,4,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:46OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s8;s6;s7;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s9;s15s20;s16s18;s17s19;s3;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675922 0.000000 4.726072 2.314885 0.000000 1.457881 3.348242 5.150778 0.000000 2.486220 3.041962 4.214387 1.583026 0.000000 2.414852 4.701132 6.340159 1.546152 2.566279 0.000000 2.458157 4.003364 5.957947 1.550833 2.574539 2.536806 0.000000 2.932003 3.087969 3.658403 2.605225 1.520319 3.165614 3.944288 0.000000 3.340881 2.460748 2.442546 3.547071 2.592017 4.333179 4.808401 1.429228 0.000000 3.748075 5.850049 7.349631 2.577919 3.235422 1.418411 3.035481 3.984422 5.325857 0.000000 2.809348 4.542020 6.732191 2.544452 3.846184 3.285472 1.418841 5.068978 5.762731 3.876756 0.000000 2.703416 5.126686 6.719258 2.568688 3.558473 1.414799 3.703036 3.642873 4.584475 2.440545 4.117595 0.000000 3.741350 4.728801 6.385117 2.617636 2.970116 3.465705 1.417926 4.487125 5.424800 3.466217 2.437807 4.807271 0.000000 3.861177 4.456920 4.802686 3.394771 2.535196 3.303949 4.799227 1.418595 2.438832 3.848448 5.937610 3.537325 5.298212 0.000000 4.453003 3.601396 2.926848 4.778015 3.886050 5.296492 6.143684 2.471089 1.422341 6.269476 7.055240 5.259309 6.797933 2.805469 0.000000 4.865087 7.091021 8.509856 3.879241 4.504094 2.459594 4.384140 4.981435 6.321569 1.412348 5.041555 2.823555 4.799922 4.492199 7.065054 0.000000 4.190336 5.605440 7.757146 3.858069 5.000407 4.535608 2.460792 6.335830 7.021553 4.849547 1.410642 5.418169 2.818711 7.223054 8.358230 5.937664 0.000000 4.113252 6.508556 7.975269 3.872584 4.743800 2.455419 4.868457 4.716527 5.714799 2.818078 5.225259 1.414117 5.841758 4.233686 6.190824 2.442005 6.406402 0.000000 4.867426 5.758132 7.457686 3.909844 4.364538 4.672351 2.462564 5.882992 6.748631 4.532853 2.818678 5.964060 1.414624 6.710455 8.144208 5.739119 2.440521 6.923831 0.000000 4.854972 5.174351 5.068859 4.664955 3.849069 4.494424 6.132615 2.473130 2.831781 5.074946 7.194049 4.380010 6.692693 1.410598 2.434964 5.491146 8.522208 4.861830 8.106651 0.000000 3.367228 1.282681 1.379439 3.824449 3.047640 4.998376 4.744394 2.563687 1.506309 6.072381 5.519241 5.369578 5.337082 3.839498 2.513242 7.234037 6.645580 6.657949 6.495623 4.337116 0.000000 5.105311 4.831042 4.294192 5.242367 4.384612 5.370639 6.712471 2.865163 2.464263 6.173492 7.687513 5.177560 7.347494 2.444618 1.409291 6.718322 9.031933 5.821843 8.747057 1.413208 3.821810 0.000000 5.017423 7.379217 8.793136 4.392510 5.136285 2.846755 5.152800 5.297486 6.494720 2.450821 5.625279 2.454016 5.847578 4.666804 7.034492 1.415309 6.642424 1.413627 6.837227 5.396614 7.493528 6.562368 0.000000 5.054949 6.147063 8.089847 4.401252 5.217221 5.116267 2.851986 6.686893 7.456413 5.133185 2.450975 6.226556 2.451453 7.562147 8.848130 6.252588 1.415420 7.174391 1.412222 8.930887 7.081439 9.510378 7.195296 0.000000 5.499186 2.834117 1.468546 6.035377 5.262552 7.371550 6.576983 4.973256 3.834187 8.406602 7.166073 7.794609 6.949282 6.205015 4.338072 9.643195 8.018797 9.117531 7.824470 6.528750 2.500503 5.724435 9.967443 8.327842 0.000000 2.814379 2.515257 3.664226 2.180392 1.104389 3.491264 2.674204 2.172128 2.735058 4.150456 3.873030 4.498875 2.851675 3.415198 4.134086 5.488110 4.871683 5.758299 4.107053 4.611130 2.650939 4.903865 6.179013 4.974578 4.510514 0.000000 3.417799 4.089983 5.035549 2.196511 1.104663 2.729209 2.865600 2.145536 3.399656 2.878416 4.260571 3.899710 2.832729 2.663022 4.561136 4.093500 5.269949 4.868902 4.202460 4.042673 3.999287 4.826698 4.953888 5.254084 6.101443 1.784438 0.000000 1.014647 1.681338 3.841756 2.028823 2.502160 3.276732 2.839247 2.854203 2.890014 4.540937 3.245042 3.638594 3.939546 4.041411 4.078185 5.733184 4.508306 5.048474 5.033133 4.960239 2.534787 4.977718 5.948609 5.274625 4.512196 2.465386 3.565537 0.000000 4.158624 5.963612 7.413648 2.784410 3.200860 2.184022 2.803508 4.235405 5.594434 1.096490 3.801879 3.437223 2.775296 4.261216 6.660829 2.171062 4.563879 3.914133 3.756067 5.586822 6.210022 6.666868 3.439081 4.551148 8.396456 3.937430 2.596501 4.810053 0.000000 2.434240 4.450591 6.726462 2.690686 4.154151 3.277183 2.162155 5.127737 5.693901 4.141835 1.094352 3.736267 3.421637 5.960392 6.877491 5.177157 2.185953 4.854066 3.912790 7.095686 5.467835 7.502957 5.485127 3.448623 7.170763 4.285842 4.740833 2.984415 4.342493 0.000000 2.266302 4.590881 6.218801 2.733855 3.720631 2.156522 3.957428 3.604082 4.226296 3.421304 4.213032 1.093048 5.212354 3.714382 4.824668 3.916360 5.575493 2.193175 6.368860 4.386828 4.883355 4.899781 3.452859 6.527500 7.231577 4.526856 4.328810 3.125416 4.327641 3.618956 0.000000 4.133507 4.822907 6.136544 2.857077 2.635829 3.629304 2.189740 4.103989 5.118925 3.464884 3.440160 5.024732 1.095856 4.820900 6.448683 4.775346 3.914292 6.004601 2.164646 6.210942 5.180464 6.919465 5.909869 3.433358 6.815576 2.536959 2.178041 4.254672 2.646006 4.336844 5.498278 0.000000 4.157912 5.182223 5.745868 3.377680 2.707605 2.918587 4.647185 2.166931 3.429532 3.088271 5.822589 3.299734 5.029573 1.095341 3.900805 3.585525 7.042213 3.773997 6.405647 2.171601 4.724584 3.434828 3.904445 7.298837 7.105154 3.720186 2.454725 4.529664 3.495519 5.936835 3.792944 4.514465 0.000000 5.081611 3.805407 2.691684 5.603054 4.770862 6.232851 6.902485 3.461012 2.182691 7.281630 7.713637 6.131137 7.586060 3.901586 1.096707 8.101653 8.989836 7.090003 8.882264 3.427536 2.700990 2.169597 8.020291 9.522540 3.933947 4.849563 5.521318 4.567457 7.669265 7.475009 5.564108 7.285692 4.996884 0.000000 5.854745 7.991115 9.343413 4.752556 5.246417 3.449478 5.057407 5.797516 7.185887 2.175858 5.735400 3.919811 5.217189 5.244244 7.931569 1.096315 6.457715 3.437848 6.007200 6.228259 8.108199 7.525734 2.181622 6.585300 10.477313 6.181822 4.651899 6.689114 2.493690 5.999142 5.012533 5.107020 4.238162 8.993515 0.000000 4.814643 6.259032 8.481645 4.718265 5.962432 5.305768 3.449948 7.221970 7.826251 5.679542 2.174011 6.001475 3.914942 8.110045 9.124536 6.653500 1.096250 6.925327 3.435691 9.362804 7.381401 9.823477 7.226780 2.180632 8.645716 5.836012 6.302099 5.140875 5.496720 2.518567 6.068770 5.010535 7.954827 9.698250 7.183914 0.000000 4.719139 7.053438 8.460383 4.743407 5.608741 3.444604 5.794445 5.385994 6.213062 3.914435 6.024195 2.175761 6.853792 4.842187 6.498556 3.437633 7.214997 1.096393 7.926319 5.209444 7.174479 6.046894 2.179236 8.090179 9.601738 6.604095 5.830473 5.622078 5.010417 5.500934 2.527152 7.048167 4.516084 7.312498 4.347280 7.631956 0.000000 5.838067 6.498802 7.986390 4.792186 4.992820 5.512169 3.451321 6.502118 7.383999 5.192641 3.915030 6.860722 2.177145 7.282074 8.770755 6.335731 3.436779 7.761012 1.096383 8.678936 7.137246 9.350975 7.543190 2.178594 8.319924 4.670521 4.657907 5.943286 4.271542 5.009066 7.327123 2.482202 6.929352 9.517598 6.450952 4.345712 8.798512 0.000000 5.709548 6.250387 6.136503 5.433023 4.709219 4.994131 6.883618 3.458169 3.927121 5.376651 7.942498 4.762571 7.408731 2.174093 3.431536 5.523504 9.261460 4.933791 8.811585 1.095405 5.432507 2.180948 5.314060 9.654767 7.600338 5.552260 4.733627 5.927588 5.943835 7.839158 4.899700 6.894007 2.496407 4.337180 6.160463 10.099049 5.187566 9.353083 0.000000 6.080667 5.735414 4.971191 6.298645 5.479731 6.348793 7.785546 3.960268 3.455301 7.135328 8.723254 6.017267 8.441374 3.440876 2.176629 7.562771 10.081692 6.524031 9.841616 2.184336 4.689391 1.095252 7.283440 10.592732 6.338070 5.981997 5.900302 5.948207 7.675482 8.482476 5.693903 8.007200 4.343946 2.498785 8.351977 10.846070 6.605805 10.443818 2.522079 0.000000 6.078128 8.440241 9.795434 5.488683 6.191399 3.942954 6.214107 6.272554 7.451826 3.444923 6.632018 3.448491 6.859704 5.504467 7.878892 2.183507 7.582680 2.183559 7.788270 6.074640 8.513994 7.272135 1.096201 8.120164 11.000759 7.246905 5.954293 7.014265 4.343714 6.468898 4.363897 6.901291 4.708579 8.858715 2.516636 8.111656 2.515966 8.451405 5.818330 7.893129 0.000000 6.113618 7.104098 9.015038 5.497136 6.281562 6.172013 3.948029 7.761742 8.508892 6.104758 3.445278 7.261680 3.445760 8.639375 9.909213 7.146269 2.184912 8.153505 2.181061 10.014337 8.067659 10.593161 8.111879 1.096043 9.148486 5.985917 6.275760 6.303902 5.475849 4.358321 7.569326 4.336100 8.353213 10.561085 7.385170 2.517248 9.057449 2.513748 10.731096 11.677185 8.987623 0.000000 5.393938 3.213984 1.021186 5.691837 4.572660 6.747750 6.606521 3.785792 2.552810 7.673616 7.498222 7.099300 6.957311 4.712603 2.645352 8.758328 8.558734 8.264108 8.088991 4.768338 2.065699 3.889430 9.028631 8.831304 2.159033 4.140802 5.261259 4.599167 7.743506 7.518631 6.657177 6.572219 5.694579 2.335593 9.552009 9.334310 8.730279 8.553244 5.775866 4.449814 9.985694 9.772763 0.000000 4.971433 2.346193 2.085608 5.614281 5.093925 7.024706 5.996657 5.040367 4.043142 8.106830 6.414485 7.463171 6.445676 6.372410 4.771206 9.384082 7.196950 8.835986 7.223423 6.856319 2.551730 6.170645 9.714438 7.577423 1.101051 4.291914 6.004833 3.957268 8.094158 6.388298 6.868380 6.475304 7.202605 4.480561 10.240566 7.746568 9.331751 7.787731 7.949053 6.871622 10.772057 8.365240 3.009490 0.000000 6.198910 3.561053 2.132140 6.538205 5.622994 7.918940 6.932751 5.469206 4.463323 8.830920 7.599547 8.489619 7.088587 6.692636 5.021453 10.106904 8.335830 9.813327 7.870825 7.076677 3.215927 6.347716 10.557033 8.467068 1.105146 4.755957 6.326000 5.222728 8.692749 7.746082 8.025116 6.862843 7.532004 4.690177 10.866734 9.011117 10.375308 8.230188 8.129078 6.973612 11.599846 9.224052 2.549622 1.794422 0.000000 6.214020 3.617650 2.131712 6.897190 6.183057 8.169983 7.522509 5.724594 4.447471 9.273436 8.035817 8.449708 7.984914 6.867141 4.655116 10.460957 8.916097 9.741178 8.869281 7.004630 3.234743 6.023336 10.677461 9.309895 1.105327 5.514415 7.057582 5.239997 9.341200 7.934839 7.791400 7.877555 7.836020 4.005118 11.334746 9.477576 10.127253 9.396300 8.047368 6.475822 11.685140 10.126582 2.567820 1.797786 1.799689 0.000000 0.2723226 0.1896920 0.1268479 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= 280 280 280 282 283 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 18528 NPrTT= 94983 LenC2= 16234 LenP2D= 50789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.08D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 284 285 285 285 285 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1054.33335188954 -1054.37978548980 -0.046433600262 -1054.61951029459 -0.239724804788 -1053.63189108225 0.987619212335 -1054.65620882229 -1.024317740041 -1054.75093890928 -0.094730086989 -1054.75353106988 -0.002592160598 -1054.75376033035 -0.000229260472 -1054.75381298835 -0.000052657994 -1054.75381692114 -0.000003932792 -1054.75388333390 -0.000066412768 -1054.75388390812 -0.000000574215 -1054.75388374419 0.000000163933 -1054.75388409600 -0.000000351813 -1054.75388411752 -0.000000021515 -1054.75388411861 -0.000000001096 -1054.75388411886 -0.000000000244 -1054.75388411884 0.000000000018 -1054.75388411883 0.000000000010 -1054.75388412 19 1.050410633988e+03 -6.731205859143e+03 2.488750530366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60386513e+00 -6.48826655e-01 -1.13586316e+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 8 8 7 6 6 6 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 1 -0.013464738 -0.007480329 0.020303101 0.054798240 -0.014774368 0.040240482 0.006692133 -0.011862272 0.009288234 0.004205033 -0.002853911 0.001799170 0.004101205 -0.009717863 -0.014379280 -0.000966204 -0.005510355 -0.000262084 -0.006508786 0.004919611 -0.002317954 0.006210274 0.002128241 -0.005748623 -0.001172292 -0.004070247 0.001879143 0.001599303 -0.002374613 -0.004157260 -0.000720234 0.002740996 0.010690403 -0.005947589 -0.003517417 0.010682479 -0.000201546 0.000012425 -0.005412010 0.006271250 0.001923809 -0.002406652 -0.006924062 -0.007338763 0.001745643 0.004462858 0.002508264 -0.008635392 0.003979258 -0.001358473 0.006947597 -0.001802170 0.005511379 0.005479265 0.002593405 -0.002739374 -0.008675827 -0.005381901 0.010799646 -0.001440863 -0.050593244 0.008319392 -0.037918320 -0.008027586 0.006961882 0.001537014 0.001813097 0.011096322 0.000101411 0.009128262 -0.005740695 -0.001147035 0.002490423 -0.000914761 0.002613054 0.000546319 0.004109330 0.002404522 -0.000752004 0.001823435 0.002769701 -0.000473722 0.001266064 -0.002869742 0.001974606 -0.002796192 -0.003275328 -0.001039520 0.000160860 -0.001064339 0.001165030 -0.001064005 -0.002376096 -0.003150389 0.000339375 -0.004650265 0.000947293 0.000161049 -0.002108568 -0.002681104 -0.002531966 0.001932368 0.002824680 0.002111711 -0.004341931 0.002792096 -0.001148968 0.004216762 -0.001654497 0.003310684 0.003806457 0.001932215 -0.001888913 -0.004995640 -0.000751081 0.003539394 -0.000866703 -0.004524079 0.001841441 0.001327332 0.001344364 0.005711723 -0.000436485 0.004722867 -0.003139801 -0.000588010 -0.002968899 0.007625400 -0.004004824 -0.003942092 0.006020042 -0.003883515 -0.000585688 -0.000975817 -0.002024854 -0.002360783 -0.001143372 0.000223463 0.054798240 0.009413572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1054.76757675171 -1054.76762762295 -0.000050871240 -1054.76762446822 0.000003154738 -1054.76762820257 -0.000003734359 -1054.76762829664 -0.000000094069 -1054.76762831469 -0.000000018050 -1054.76762831686 -0.000000002171 -1054.76762831696 -0.000000000100 -1054.76762831701 -0.000000000045 -1054.76762831694 0.000000000066 -1054.76762832 10 1.049317185828e+03 -6.678128304421e+03 2.462895912904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753787 -18.718773 -14.047588 -10.020286 -9.957546 -9.939203 -9.930714 -9.928623 -9.921995 -9.916756 -9.915995 -9.909459 -9.900659 -9.899935 -9.898629 -9.895324 -9.894591 -9.894112 -9.893809 -9.893475 -9.892304 -9.891821 -9.891416 -9.885425 -9.883137 -0.963736 -0.899474 -0.860144 -0.791525 -0.766630 -0.758815 -0.717839 -0.705544 -0.688237 -0.661563 -0.659071 -0.657696 -0.656221 -0.633115 -0.581023 -0.572075 -0.547838 -0.544292 -0.532095 -0.527340 -0.523743 -0.498546 -0.487166 -0.457159 -0.448235 -0.443786 -0.433168 -0.429349 -0.422907 -0.411697 -0.398551 -0.396010 -0.393651 -0.386976 -0.381494 -0.379266 -0.372836 -0.367184 -0.360637 -0.358224 -0.357301 -0.353659 -0.350338 -0.336031 -0.324914 -0.318437 -0.314319 -0.307324 -0.303706 -0.294238 -0.290764 -0.283500 -0.282877 -0.256498 -0.240352 -0.235176 -0.231640 -0.219966 -0.214608 -0.213340 -0.210338 -0.200716 -0.190845 -0.074141 -0.049852 -0.030278 -0.027058 -0.022787 -0.016429 -0.012211 0.047138 0.075737 0.085286 0.091007 0.094047 0.104148 0.105536 0.113637 0.116752 0.121855 0.124437 0.127371 0.133500 0.138394 0.140945 0.142527 0.147310 0.149365 0.151897 0.155175 0.156036 0.165331 0.176982 0.180199 0.184375 0.187702 0.192264 0.201347 0.204982 0.213146 0.216533 0.217208 0.227889 0.230185 0.235900 0.244854 0.249914 0.253669 0.259627 0.265157 0.270817 0.273173 0.278350 0.281793 0.288299 0.292873 0.294417 0.295929 0.298217 0.307753 0.316785 0.326586 0.327486 0.333050 0.336584 0.350158 0.352326 0.355379 0.362727 0.369957 0.371053 0.373513 0.374693 0.376620 0.379005 0.384974 0.388207 0.391111 0.397728 0.399951 0.401391 0.404772 0.415095 0.420596 0.425858 0.428878 0.432460 0.435861 0.440983 0.442682 0.451646 0.459104 0.467750 0.468468 0.473311 0.476374 0.487643 0.493197 0.498918 0.506011 0.518167 0.524512 0.542121 0.552650 0.555753 0.560741 0.573763 0.583929 0.605367 0.608986 0.614527 0.621956 0.623922 0.630181 0.637017 0.642864 0.649018 0.652494 0.661415 0.678411 0.683793 0.698005 0.702643 0.722113 0.724549 0.731674 0.746734 0.765588 0.781275 0.799583 0.820901 0.838904 0.842245 0.854119 0.869237 0.892755 0.905011 0.915589 0.923285 0.929952 0.933494 0.936465 0.950105 0.967411 0.975572 0.983638 0.986679 1.000168 1.019560 1.029810 1.046363 1.055882 1.070335 1.072016 1.085026 1.095520 1.101505 1.123003 1.138854 1.154739 1.160030 1.173092 1.192674 1.199686 1.212231 1.213919 1.234317 1.250950 1.266218 1.307182 1.316874 1.326091 1.355414 1.371740 1.401145 1.438924 1.484231 1.502202 1.522952 1.547310 1.717604 1.877629 22.288487 22.360481 22.408486 22.514642 22.530773 22.560040 22.571169 22.573496 22.578200 22.588549 22.598794 22.657349 22.672882 22.674243 22.681591 22.703423 22.708904 22.724852 22.735780 22.788855 22.792004 22.809721 31.454226 41.555124 41.637648 29.117357 29.116673 22.046040 15.956235 15.959839 15.957922 15.953189 15.954552 15.954482 15.955561 15.955621 15.953904 15.954845 15.954078 15.953845 15.955491 15.955750 15.954399 15.956174 15.956191 15.955839 15.955872 15.954248 15.954322 15.954229 2.433597 2.415251 2.146599 1.510739 1.529037 1.491584 1.557510 1.591584 1.617266 1.597736 1.617441 1.632214 1.602797 1.587428 1.635977 1.555388 1.540230 1.429110 1.462100 1.469126 1.493734 1.405238 1.389167 1.073561 1.263190 1.166462 1.345459 1.400395 1.507085 1.150951 1.350657 1.452316 1.362249 1.398458 1.341753 1.309885 1.336757 1.423475 1.303531 1.221250 1.309245 1.353629 1.493562 1.340203 1.195007 1.310880 1.254550 1.275743 1.124661 1.344239 1.478235 1.426827 1.433237 1.984720 1.510873 1.741680 1.495371 1.486743 1.924745 1.161656 1.215228 1.266825 2.115787 1.734733 1.409670 1.421851 1.378770 1.407975 1.465303 1.890075 1.350904 1.556413 1.347633 1.358664 1.550898 1.575804 1.509329 1.193121 1.223936 1.194953 1.515250 1.417316 1.192239 1.189125 1.141110 1.176950 1.204131 1.234231 1.231052 1.211967 1.262108 1.113593 1.357990 1.383721 1.344412 1.516421 1.654925 1.744143 1.367194 1.224178 1.384686 1.465290 1.278391 1.090880 1.313281 1.468879 1.365258 1.236875 1.507041 1.513803 1.429513 1.443201 1.504850 1.578203 1.523839 1.427447 1.635522 1.586001 1.495070 1.774667 1.922520 1.618852 1.748624 1.888641 1.541744 1.666980 1.582020 1.638893 1.895123 1.626283 1.710551 1.558595 1.864475 1.766537 1.902968 1.660100 1.831918 1.845729 1.653064 1.829093 2.234955 1.763407 1.942134 1.765766 1.735202 1.818191 2.059910 2.042422 2.053887 1.895165 2.096278 1.926342 2.175033 2.020122 2.096891 1.953439 1.902985 2.061330 2.235662 2.269045 2.108708 1.976978 2.219366 2.143709 2.100560 2.041239 1.809983 2.148976 1.991841 2.320018 2.233489 3.087594 2.382550 2.463775 2.566238 2.231152 2.178845 2.895938 2.081079 1.969222 2.216532 2.221815 2.305127 2.570930 2.332953 2.853381 2.589198 2.275196 2.394890 2.465991 2.371482 2.539178 2.671771 2.748511 2.771865 2.686159 2.783381 2.869528 2.907544 2.929085 2.916987 2.845125 2.862770 2.877928 2.894961 2.840037 2.858553 2.908376 3.000282 2.899493 2.875088 2.829179 2.806882 2.900910 2.958984 2.915963 2.949774 2.831220 2.596657 2.726567 2.625973 2.703636 2.769443 2.803195 2.922944 2.859715 2.784989 3.083678 2.807911 2.919381 2.818469 2.822666 3.138218 3.351648 3.064431 2.859922 3.059343 3.020030 2.999489 3.040882 5.159756 5.282001 57.410709 57.407295 57.405210 57.406103 57.393932 57.408205 57.406152 57.407689 57.405156 57.403724 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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-0.337092 -0.374240 0.029893 -0.714114 0.392016 0.409427 0.458298 0.085903 -0.407559 -0.371752 -0.395991 -0.383406 -0.399512 -0.391374 -0.244682 -0.227843 -0.226847 -0.267016 -0.237276 0.176210 -0.250012 -0.247166 -0.243027 -0.615909 0.253986 0.219666 0.382028 0.244754 0.275154 0.293463 0.228246 0.263213 0.247158 0.220946 0.221618 0.220992 0.219748 0.233701 0.232420 0.223014 0.224047 0.328102 0.283846 0.232078 0.231339 0.00000 -2.01389474e+00 -5.93921553e-01 -1.14152573e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1188 -1.5096 -2.9015 6.0745 -121.6407 -130.3847 -144.4566 8.4628 -2.4683 1.3805 10.5200 1.7759 -12.2959 8.4628 -2.4683 1.3805 -124.8642 17.4443 16.8328 -62.4183 -68.5508 8.5097 14.4729 6.9400 0.6763 -4.5452 -5808.7318 -4112.2333 -875.6473 -231.9480 36.1015 52.7732 69.0402 26.5254 81.1827 -1516.4382 -1198.1580 -868.4650 -11.2465 -5.2039 -89.3075 0 -1054.7676283 3.071E-9 3.823E-5 7.8213733,1.3203621,-9.1417354,6.2918824,-1.8351135,1.0264023 C01 [X(C22H21N1O2)] -2.0138947 -0.5939216 -1.1415257 @ 0.000029449 0.000084567 -0.000003840 0.000064953 0.000026280 -0.000033167 0.000087213 -0.000073792 0.000029092 -0.000110687 0.000009757 -0.000015240 0.000021117 -0.000099836 0.000077123 -0.000066226 0.000058123 0.000033744 0.000046246 -0.000091583 0.000026946 -0.000021114 0.000063182 0.000052734 0.000047920 0.000148767 -0.000050342 -0.000015603 0.000036462 0.000024428 0.000050853 -0.000022060 -0.000008800 0.000054793 -0.000002333 0.000001524 0.000033896 0.000027843 0.000041674 -0.000036371 -0.000029579 -0.000009000 -0.000005548 -0.000004176 -0.000009937 -0.000008799 -0.000047534 0.000015328 -0.000018469 -0.000001443 -0.000044733 0.000031410 -0.000002434 -0.000055821 0.000000084 0.000001905 0.000055978 -0.000002003 -0.000041874 0.000016852 -0.000128149 -0.000070186 0.000038302 0.000050133 -0.000014904 -0.000033984 -0.000027204 -0.000027869 0.000021662 -0.000015496 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AuxInfo=1/0/N:25,23,24,16,18,17,19,20,22,14,10,12,11,13,15,5,8,6,7,9,21,4,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:46OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s8;s6;s7;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s9;s15s20;s16s18;s17s19;s3;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000254821 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:25,23,24,16,18,17,19,20,22,14,10,12,11,13,15,5,8,6,7,9,21,4,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:46OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s8;s6;s7;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s9;s15s20;s16s18;s17s19;s3;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18993.inp" -scrdir="/scratch/" chk=000254821-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254821 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 16 16 14 12 12 12 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000060 0.055790 0.012211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.673401e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2111.1475560950 292 684 292 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 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0.000000 2.809348 4.542019 6.732191 2.544452 3.846184 3.285472 1.418840 5.068977 5.762731 3.876755 0.000000 2.703416 5.126686 6.719258 2.568688 3.558473 1.414799 3.703036 3.642872 4.584475 2.440545 4.117594 0.000000 3.741350 4.728801 6.385117 2.617636 2.970115 3.465705 1.417926 4.487125 5.424801 3.466217 2.437807 4.807272 0.000000 3.861178 4.456920 4.802686 3.394771 2.535196 3.303949 4.799227 1.418595 2.438832 3.848447 5.937610 3.537325 5.298212 0.000000 4.453003 3.601396 2.926848 4.778015 3.886051 5.296492 6.143685 2.471089 1.422341 6.269476 7.055240 5.259309 6.797934 2.805470 0.000000 4.865087 7.091021 8.509856 3.879241 4.504093 2.459594 4.384140 4.981435 6.321569 1.412348 5.041554 2.823556 4.799922 4.492199 7.065055 0.000000 4.190337 5.605440 7.757146 3.858069 5.000407 4.535608 2.460792 6.335830 7.021554 4.849547 1.410643 5.418169 2.818711 7.223055 8.358231 5.937663 0.000000 4.113251 6.508556 7.975269 3.872583 4.743799 2.455419 4.868457 4.716526 5.714799 2.818078 5.225258 1.414116 5.841758 4.233686 6.190825 2.442005 6.406402 0.000000 4.867427 5.758132 7.457685 3.909844 4.364538 4.672351 2.462564 5.882992 6.748631 4.532853 2.818679 5.964060 1.414624 6.710455 8.144208 5.739119 2.440521 6.923831 0.000000 4.854971 5.174352 5.068859 4.664955 3.849069 4.494424 6.132615 2.473130 2.831781 5.074946 7.194048 4.380010 6.692693 1.410598 2.434965 5.491146 8.522208 4.861829 8.106650 0.000000 3.367228 1.282681 1.379438 3.824449 3.047640 4.998376 4.744394 2.563686 1.506309 6.072381 5.519241 5.369578 5.337082 3.839498 2.513242 7.234036 6.645580 6.657949 6.495623 4.337116 0.000000 5.105311 4.831042 4.294192 5.242367 4.384612 5.370639 6.712472 2.865163 2.464263 6.173492 7.687513 5.177560 7.347494 2.444618 1.409291 6.718322 9.031933 5.821843 8.747057 1.413208 3.821809 0.000000 5.017423 7.379217 8.793136 4.392509 5.136285 2.846755 5.152801 5.297486 6.494720 2.450821 5.625279 2.454016 5.847578 4.666804 7.034492 1.415310 6.642424 1.413627 6.837227 5.396613 7.493528 6.562368 0.000000 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6.632018 3.448492 6.859705 5.504467 7.878893 2.183508 7.582681 2.183559 7.788271 6.074639 8.513994 7.272135 1.096201 8.120165 11.000760 7.246905 5.954293 7.014266 4.343714 6.468899 4.363897 6.901291 4.708579 8.858715 2.516636 8.111657 2.515966 8.451405 5.818329 7.893129 0.000000 6.113618 7.104098 9.015037 5.497136 6.281561 6.172012 3.948028 7.761741 8.508891 6.104757 3.445278 7.261680 3.445759 8.639375 9.909213 7.146268 2.184911 8.153504 2.181061 10.014336 8.067658 10.593161 8.111879 1.096043 9.148485 5.985917 6.275760 6.303901 5.475849 4.358321 7.569325 4.336100 8.353212 10.561085 7.385169 2.517248 9.057448 2.513747 10.731096 11.677184 8.987623 0.000000 5.393938 3.213984 1.021185 5.691837 4.572660 6.747750 6.606521 3.785791 2.552809 7.673616 7.498222 7.099300 6.957311 4.712603 2.645352 8.758328 8.558734 8.264108 8.088990 4.768339 2.065699 3.889430 9.028631 8.831303 2.159034 4.140801 5.261259 4.599167 7.743505 7.518630 6.657177 6.572219 5.694579 2.335593 9.552009 9.334310 8.730278 8.553244 5.775866 4.449814 9.985694 9.772763 0.000000 4.971433 2.346193 2.085608 5.614282 5.093926 7.024706 5.996657 5.040367 4.043142 8.106829 6.414485 7.463171 6.445676 6.372410 4.771206 9.384082 7.196950 8.835985 7.223423 6.856320 2.551730 6.170645 9.714438 7.577423 1.101051 4.291914 6.004834 3.957268 8.094158 6.388298 6.868381 6.475305 7.202605 4.480561 10.240566 7.746568 9.331751 7.787731 7.949053 6.871622 10.772057 8.365239 3.009490 0.000000 6.198910 3.561053 2.132140 6.538205 5.622995 7.918940 6.932751 5.469205 4.463322 8.830920 7.599547 8.489618 7.088587 6.692636 5.021453 10.106904 8.335830 9.813326 7.870825 7.076677 3.215927 6.347716 10.557033 8.467068 1.105145 4.755957 6.326000 5.222727 8.692748 7.746082 8.025116 6.862843 7.532003 4.690176 10.866733 9.011117 10.375307 8.230189 8.129078 6.973611 11.599846 9.224052 2.549621 1.794422 0.000000 6.214020 3.617651 2.131712 6.897190 6.183058 8.169983 7.522510 5.724594 4.447471 9.273436 8.035817 8.449708 7.984914 6.867142 4.655117 10.460958 8.916097 9.741178 8.869282 7.004630 3.234743 6.023336 10.677461 9.309895 1.105327 5.514415 7.057583 5.239998 9.341200 7.934840 7.791401 7.877556 7.836020 4.005118 11.334746 9.477576 10.127253 9.396301 8.047369 6.475822 11.685140 10.126582 2.567820 1.797787 1.799689 0.000000 C22H21NO2 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 0 310.2408999999998 AuxInfo=1/0/N:25,23,24,16,18,17,19,20,22,14,10,12,11,13,15,5,8,6,7,9,21,4,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:46OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s8;s6;s7;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s3s9;s15s20;s16s18;s17s19;s3;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2723226 0.1896920 0.1268479 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= 18528 NPrTT= 94983 LenC2= 16234 LenP2D= 50789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.08D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 282 283 283 283 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1054.36382670991 -1054.36385427991 -0.000027569995 -1054.61436547008 -0.250511190166 -1054.53470620378 0.079659266299 -1054.74796691822 -0.213260714441 -1054.76556707010 -0.017600151884 -1054.76716137207 -0.001594301968 -1054.76761825682 -0.000456884745 -1054.76763889735 -0.000020640533 -1054.76764137219 -0.000002474845 -1054.76761310039 0.000028271801 -1054.76761387113 -0.000000770740 -1054.76761369098 0.000000180155 -1054.76761413408 -0.000000443103 -1054.76761414415 -0.000000010066 -1054.76761414470 -0.000000000552 -1054.76761414502 -0.000000000324 -1054.76761414502 0.000000000002 -1054.76761414501 0.000000000012 -1054.76761415 19 1.049317368209e+03 -6.678128575020e+03 2.462896036571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590350. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.97D+02 8.33D+00. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.21D+02 1.57D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.48D-01 5.64D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.24D-04 6.38D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 103 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.15D-08 1.68D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 8 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 3.13D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.56D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 666 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.882 -11.288 282.540 -15.838 1.979 184.380 457.493 -30.770 501.969 -49.260 1.084 398.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6489.500S 2018-02-13T23:13:06.000+01:00 -18.75379 -18.71875 -14.04758 -10.02029 -9.95754 -9.93920 -9.93072 -9.92863 -9.92200 -9.91676 -9.91600 -9.90947 -9.90066 -9.89992 -9.89862 -9.89532 -9.89458 -9.89411 -9.89381 -9.89347 -9.89230 -9.89182 -9.89141 -9.88542 -9.88313 -0.96374 -0.89946 -0.86014 -0.79153 -0.76663 -0.75881 -0.71784 -0.70555 -0.68824 -0.66156 -0.65907 -0.65770 -0.65622 -0.63312 -0.58102 -0.57208 -0.54784 -0.54429 -0.53209 -0.52734 -0.52374 -0.49854 -0.48717 -0.45716 -0.44823 -0.44378 -0.43317 -0.42935 -0.42291 -0.41170 -0.39855 -0.39601 -0.39365 -0.38697 -0.38149 -0.37927 -0.37284 -0.36718 -0.36064 -0.35823 -0.35730 -0.35366 -0.35034 -0.33603 -0.32492 -0.31844 -0.31432 -0.30732 -0.30370 -0.29424 -0.29076 -0.28350 -0.28287 -0.25649 -0.24035 -0.23518 -0.23164 -0.21996 -0.21461 -0.21334 -0.21034 -0.20072 -0.19083 -0.07414 -0.04985 -0.03028 -0.02706 -0.02279 -0.01643 -0.01221 0.04714 0.07574 0.08529 0.09100 0.09404 0.10415 0.10554 0.11365 0.11678 0.12186 0.12443 0.12737 0.13349 0.13839 0.14096 0.14253 0.14732 0.14937 0.15190 0.15518 0.15605 0.16536 0.17697 0.18020 0.18438 0.18770 0.19227 0.20134 0.20497 0.21316 0.21653 0.21723 0.22790 0.23022 0.23590 0.24484 0.24990 0.25368 0.25964 0.26516 0.27083 0.27321 0.27835 0.28178 0.28829 0.29289 0.29445 0.29594 0.29826 0.30776 0.31680 0.32663 0.32747 0.33304 0.33658 0.35014 0.35237 0.35534 0.36273 0.36994 0.37107 0.37354 0.37470 0.37664 0.37904 0.38497 0.38822 0.39110 0.39773 0.39996 0.40140 0.40479 0.41508 0.42061 0.42585 0.42889 0.43244 0.43586 0.44098 0.44269 0.45164 0.45911 0.46775 0.46847 0.47332 0.47638 0.48765 0.49320 0.49892 0.50603 0.51819 0.52454 0.54213 0.55266 0.55574 0.56076 0.57377 0.58393 0.60539 0.60898 0.61453 0.62196 0.62392 0.63018 0.63701 0.64290 0.64904 0.65249 0.66140 0.67838 0.68380 0.69802 0.70266 0.72212 0.72449 0.73168 0.74674 0.76557 0.78131 0.79959 0.82091 0.83890 0.84224 0.85411 0.86924 0.89276 0.90503 0.91560 0.92330 0.92995 0.93350 0.93646 0.95011 0.96739 0.97557 0.98365 0.98670 1.00017 1.01957 1.02983 1.04636 1.05589 1.07032 1.07202 1.08502 1.09549 1.10152 1.12299 1.13886 1.15474 1.16003 1.17309 1.19265 1.19970 1.21222 1.21394 1.23432 1.25096 1.26620 1.30717 1.31687 1.32610 1.35542 1.37173 1.40116 1.43893 1.48424 1.50221 1.52295 1.54733 1.71758 1.87763 22.28849 22.36048 22.40849 22.51464 22.53078 22.56004 22.57117 22.57350 22.57820 22.58855 22.59880 22.65735 22.67288 22.67424 22.68159 22.70343 22.70891 22.72486 22.73578 22.78886 22.79200 22.80973 31.45423 41.55512 41.63767 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 O O N C C C 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 H -0.496459 -0.337121 -0.374298 0.029889 -0.714163 0.391814 0.409723 0.458267 0.085804 -0.407394 -0.371944 -0.395759 -0.383394 -0.399720 -0.391390 -0.244684 -0.227788 -0.226863 -0.267091 -0.237124 0.176358 -0.249994 -0.247125 -0.243003 -0.615896 0.253973 0.219694 0.382041 0.244684 0.275179 0.293339 0.228216 0.263263 0.247197 0.220937 0.221612 0.220987 0.219781 0.233649 0.232428 0.222979 0.224038 0.328111 0.283824 0.232075 0.231345 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.114418 -0.337121 -0.046187 0.029889 -0.240496 0.391814 0.409723 0.458267 0.085804 -0.162710 -0.096765 -0.102421 -0.155178 -0.136457 -0.144193 -0.023747 -0.006176 -0.005876 -0.047310 -0.003475 0.176358 -0.017566 -0.024146 -0.018965 0.131348 0.00000 -2.06526944e+00 -1.44110869e-02 -1.20279559e+00 2.68881790e+02 -1.12877601e+01 2.82540005e+02 -1.58375020e+01 1.97918706e+00 1.84380070e+02 -9.6146 -6.3198 -0.0003 0.0005 0.0007 3.5624 25.4806 31.1481 39.9291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4414 31.0975 39.9126 47.8317 59.4964 63.8176 86.1800 92.2901 118.3429 126.1562 148.4898 155.3072 210.5711 212.0480 236.7524 258.2972 280.4114 291.4457 333.4727 339.4114 365.9724 391.3152 403.0331 404.8202 420.9497 447.5366 460.1701 504.2103 529.7330 539.2475 578.4488 603.5072 611.4007 616.0039 616.7880 644.4213 657.7489 694.6716 701.9809 704.5751 707.6414 757.2754 758.4825 778.9597 783.2578 793.4655 807.5074 828.5449 853.6270 857.5654 859.9572 888.0271 917.9501 922.1117 948.9449 960.0105 976.0510 980.6041 984.8861 989.5045 990.1873 992.6158 995.0195 997.3470 1002.4404 1027.6818 1029.5505 1033.7231 1049.3260 1077.7313 1091.7353 1106.4238 1122.0541 1138.4856 1158.0563 1161.3478 1168.7077 1169.5212 1178.6907 1183.1179 1185.6206 1191.6309 1210.2517 1224.1762 1284.0562 1297.2201 1308.7118 1309.3478 1316.6745 1377.6796 1379.2569 1381.0661 1416.3733 1426.0154 1430.4091 1432.8125 1440.1778 1456.7245 1467.1106 1477.4824 1478.6835 1482.0329 1486.2403 1523.8400 1564.7057 1585.4289 1587.9937 1589.7094 1606.6541 1609.6431 1610.9047 2984.8799 3008.6612 3066.4511 3069.3272 3111.4634 3115.2917 3116.6956 3117.7503 3120.8657 3124.3992 3126.7896 3133.5817 3137.2986 3139.6926 3147.4355 3154.1540 3154.7992 3165.0716 3167.2783 3177.8978 3557.6808 4.8896 3.8858 4.0569 4.7381 4.6653 4.6421 1.1056 3.8538 4.5021 4.4637 4.9386 3.9040 5.0162 4.8977 4.6702 4.6855 4.8595 5.3424 5.4390 3.7944 5.8162 4.6938 2.8626 2.8788 2.8847 4.5056 3.2985 3.4021 4.1344 4.2052 5.4705 3.4271 1.1590 6.3488 6.3687 5.3598 5.4405 5.6069 3.0927 2.0106 1.7323 2.1910 1.8364 1.9261 2.0222 3.9834 1.2116 3.7405 1.2588 1.3361 2.1985 1.5045 1.6113 1.5357 2.3338 1.6073 1.3769 1.3952 2.6570 6.1547 5.1689 2.7912 1.4164 1.6103 1.3668 2.1402 2.2705 3.4331 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