Gaussian 09 GINC-KIMIK2063 CBGUSER 000198840 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.28379999999976 0 1 AuxInfo=1/0/N:24,19,17,18,21,22,20,16,8,9,11,12,7,15,23,10,13,14,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:44SONNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s2s8;s2s9;s5s10;s4s5s6;s13;s4;s15;s15;s16;s6s19;s17;s18;s1s21s22;s1;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2698.inp" -scrdir="/scratch/" chk=000198840.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198840 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 32 16 14 14 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 24 24 24 23 24 11 12 7 8 9 10 14 16 13 14 14 20 10 25 26 11 27 28 12 29 30 13 31 32 33 34 15 17 18 19 35 21 36 22 37 20 38 39 23 40 23 41 42 43 44 1.7576 1.8044 1.4422 1.4412 1.5043 1.4986 1.502 1.4112 1.4727 1.3903 1.4022 1.3514 1.3832 1.3251 1.4855 1.1141 1.1219 1.5374 1.1099 1.1127 1.5373 1.1112 1.1112 1.4083 1.1046 1.104 1.1041 1.1044 1.4642 1.4088 1.403 1.3721 1.0934 1.3939 1.0927 1.3986 1.095 1.4406 1.0881 1.1002 1.4016 1.0908 1.3945 1.0876 1.0961 1.0995 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 11 7 7 8 10 10 14 13 14 3 3 3 10 10 25 3 3 3 11 11 27 3 3 3 12 12 29 4 4 7 2 2 2 8 8 31 2 2 2 9 9 33 5 5 10 4 4 5 13 13 17 4 4 19 15 15 21 15 15 22 16 16 20 6 6 19 17 17 23 18 18 23 1 1 21 1 1 1 42 42 43 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 12 8 9 9 14 16 16 14 20 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 7 13 13 8 31 32 31 32 32 9 33 34 33 34 34 10 15 15 5 6 6 17 18 18 19 35 35 21 36 36 22 37 37 20 38 38 19 39 39 23 40 40 23 41 41 21 22 22 42 43 44 43 44 44 105.9491 112.1087 112.2415 109.5005 110.1361 106.8957 132.4015 120.7025 107.1618 117.9556 111.8324 113.1343 106.4713 110.6359 108.1204 106.2791 108.7272 113.0958 108.2174 109.7668 109.2369 107.726 108.6533 108.4225 113.0273 109.6593 109.6111 107.4224 123.9287 105.4897 130.5361 110.6137 109.0623 102.4641 111.7237 112.2319 110.3374 110.4252 102.5198 109.1031 112.2058 111.7764 110.4015 111.4923 120.2363 128.2574 108.9589 119.7268 131.3142 119.5452 120.7023 119.7498 117.6444 118.6772 123.6784 120.1742 119.587 120.2343 120.1531 120.0463 119.7987 119.9673 120.9575 119.0752 124.0034 116.7318 119.2648 119.3816 119.7209 120.8957 119.4826 119.1263 121.391 115.0883 123.8544 121.046 112.1659 107.1285 112.2311 107.9075 109.1507 108.0672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 23 23 23 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 16 16 10 10 16 16 10 10 14 14 14 14 13 13 20 20 14 14 3 3 25 25 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 7 7 5 5 10 10 13 13 18 18 13 13 17 17 4 4 35 35 15 15 36 36 15 15 37 37 16 16 38 38 17 17 40 40 18 18 41 41 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 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 21 21 21 21 22 22 22 22 23 23 24 24 24 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 13 13 14 14 14 14 20 20 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 21 22 42 43 44 8 31 32 9 33 34 10 25 26 10 25 26 11 27 28 11 27 28 12 29 30 12 29 30 7 13 7 13 5 6 5 6 19 35 19 35 10 15 4 6 4 5 19 39 4 13 4 13 4 13 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 5 15 5 15 17 18 17 18 21 36 21 36 22 37 22 37 20 38 20 38 23 40 23 40 23 41 23 41 6 39 6 39 1 22 1 22 1 21 1 21 166.2698 -14.9443 -55.0728 -173.3008 68.2389 58.9986 -64.2565 178.8094 -59.1841 -178.9071 64.0405 58.2788 -67.4552 176.1728 -179.0803 55.1856 -61.1863 -179.5222 58.284 -60.9787 58.197 -63.9968 176.7406 177.6746 58.5505 -60.4284 -58.4402 -177.5643 63.4568 -177.4729 0.3016 2.3085 -179.9169 -0.0836 179.8422 -179.896 0.0299 -179.8243 0.1508 -0.0675 179.9077 0.3812 179.1314 -0.1742 179.9116 0.0309 179.9376 -0.0537 179.9728 -100.6259 82.1964 26.4689 -150.7088 142.4709 -34.7068 -57.6069 64.0936 -171.3639 66.5846 -171.7149 -47.1724 -175.5065 -53.8059 70.7366 58.0011 171.6961 -63.6559 176.3466 -69.9584 54.6897 -65.9551 47.7399 172.388 -0.4268 -179.0517 177.1434 -1.4815 -38.6294 140.77 139.8896 -40.711 -179.4467 1.3137 1.1481 -178.0914 179.3379 -1.1672 -1.264 178.231 0.0469 -179.9958 -179.9269 0.0304 -0.2735 -179.7873 178.9611 -0.5526 0.5046 -179.5944 -178.9916 0.9094 0.0149 179.9877 -179.9432 0.0296 178.3263 -0.4968 -2.1658 179.0111 -178.3344 0.3821 1.7669 -179.5166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 264 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 44 44 44 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= 17766 NPrTT= 89816 LenC2= 15049 LenP2D= 46716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.87D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00327 0.00572 0.00705 0.00743 0.00880 0.01166 0.01233 0.01349 0.01516 0.01610 0.01747 0.01808 0.01834 0.01890 0.01929 0.01962 0.01989 0.02021 0.02053 0.02081 0.02107 0.02118 0.02136 0.02192 0.02274 0.02333 0.02970 0.03113 0.04303 0.04331 0.05021 0.05087 0.05439 0.05496 0.05787 0.06211 0.06303 0.06488 0.08485 0.08691 0.08831 0.09126 0.09695 0.10259 0.10525 0.10796 0.11601 0.11892 0.13243 0.13615 0.14063 0.15136 0.15702 0.15858 0.15998 0.16000 0.16004 0.16027 0.16056 0.16060 0.16093 0.16133 0.18261 0.20911 0.21906 0.22045 0.22156 0.22556 0.23261 0.23415 0.23774 0.24400 0.24958 0.24994 0.24999 0.25120 0.25222 0.26538 0.27522 0.28207 0.29138 0.30818 0.31411 0.31541 0.31828 0.31932 0.32195 0.32346 0.32475 0.32549 0.32656 0.33182 0.33203 0.33241 0.33322 0.33656 0.33779 0.33932 0.34124 0.34203 0.34392 0.34439 0.34516 0.34663 0.34843 0.35055 0.35163 0.37628 0.38265 0.38385 0.38983 0.41323 0.41593 0.41921 0.44198 0.44985 0.45172 0.45601 0.46108 0.46476 0.46934 0.48241 0.49911 0.52926 0.58051 RFO step: Lambda=-1.16092763D-07. 1 2 0.00127755 0.00000093 0.00000084 0.00000005 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 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 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 3.46045 3.54391 2.78413 2.78037 2.81870 2.80750 2.81050 2.64335 2.77332 2.61349 2.64338 2.54993 2.57195 2.55165 2.83775 2.11887 2.09164 2.90350 2.11788 2.08897 2.90604 2.09245 2.11533 2.69118 2.09944 2.08266 2.08319 2.10057 2.77898 2.69177 2.68592 2.63023 2.06455 2.65286 2.06800 2.66675 2.07424 2.71076 2.06349 2.06892 2.68678 2.07096 2.67473 2.06873 2.08105 2.08037 2.08125 1.79176 1.91349 1.97542 1.94506 1.93268 1.87037 2.32126 2.09155 1.85737 2.05414 1.99608 1.93616 1.86688 1.90903 1.89197 1.85767 1.91644 1.94256 1.90165 1.89996 1.91026 1.89264 1.91513 1.90138 1.94582 1.91345 1.90437 1.88330 2.14585 1.83284 2.29907 1.93830 1.91625 1.84190 1.91097 1.94048 1.91496 1.93906 1.84318 1.91562 1.93993 1.91133 1.91372 1.94950 2.09649 2.23705 1.91462 2.11726 2.25130 2.07772 2.13814 2.06727 2.06497 2.06046 2.15776 2.11037 2.06713 2.10568 2.10768 2.08519 2.08893 2.08362 2.09279 2.10677 2.15481 2.02826 2.10011 2.09894 2.09065 2.09360 2.09954 2.07441 2.10907 2.03119 2.16976 2.08219 1.93415 1.83811 1.93319 1.91063 1.93460 1.91063 -3.13964 0.01245 -1.08682 3.13189 1.06790 1.02056 -1.09536 3.12522 -1.02063 -3.12583 1.09583 1.01713 -1.15201 3.11208 -3.07408 1.03996 -0.97913 -3.08876 1.08941 -0.99680 0.99583 -1.10919 3.08779 3.07304 0.97813 -1.09835 -0.99468 -3.08959 1.11711 -3.03103 0.01063 0.10884 -3.13268 -0.00634 3.13723 3.13671 -0.00291 -3.13436 0.00767 0.00533 -3.13582 0.00809 3.13286 -0.00100 3.13842 -0.00026 -3.13946 0.00086 -3.14129 -1.80714 1.46393 0.37640 -2.63573 2.39516 -0.61696 -1.01076 1.10825 -3.05611 1.11982 -3.04435 -0.92552 -3.09747 -0.97845 1.14037 1.01016 3.05723 -1.10881 3.09769 -1.13843 0.97872 -1.12646 0.92061 3.03776 -0.01190 -3.13498 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-0.00002 -0.00024 -0.00014 -0.00017 0.00022 0.00014 0.00012 0.00026 0.00018 0.00016 0.00026 0.00018 0.00016 0.00049 -0.00006 0.00084 0.00029 -0.00081 -0.00073 -0.00022 -0.00014 0.00010 0.00005 0.00003 -0.00003 -0.00005 -0.00015 0.00003 -0.00007 0.00012 0.00003 0.00004 -0.00005 0.00002 -0.00012 0.00007 -0.00007 -0.00013 -0.00001 -0.00002 0.00009 0.00010 0.00014 0.00019 0.00023 0.00020 -0.00012 0.00034 0.00002 -0.00017 0.00017 -0.00028 0.00006 0.00042 0.00027 0.00005 0.00007 0.00009 -0.00007 0.00000 -0.00008 -0.00005 0.00002 -0.00004 0.00013 -0.00003 0.00010 -0.00010 0.00005 -0.00004 0.00003 0.00007 -0.00001 -0.00003 -0.00002 0.00003 0.00005 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00005 0.00001 0.00000 0.00005 -0.00001 -0.00004 -0.00005 -0.00007 0.00000 -0.00001 -0.00009 -0.00001 -0.00002 0.00000 -0.00004 -0.00004 -0.00004 -0.00016 -0.00014 0.00012 -0.00004 -0.00013 0.00005 0.00001 -0.00006 -0.00005 -0.00003 0.00007 0.00007 -0.00017 0.00015 -0.00011 -0.00004 0.00010 0.00000 0.00014 -0.00009 -0.00014 -0.00003 0.00006 0.00008 -0.00006 -0.00010 0.00000 0.00002 0.00022 -0.00002 -0.00017 0.00003 0.00000 0.00004 0.00000 -0.00003 -0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00003 -0.00006 -0.00001 0.00007 -0.00007 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00003 0.00002 -0.00005 0.00004 -0.00004 -0.00001 0.00004 -0.00011 0.00008 -0.00004 -0.00007 0.00011 -0.00005 0.00006 -0.00002 -0.00005 0.00004 0.00002 0.00004 -0.00012 0.00008 -0.00009 -0.00005 -0.00013 0.00001 0.00012 0.00013 0.00040 0.00059 -0.00294 -0.00288 -0.00294 -0.00005 -0.00007 -0.00004 -0.00003 -0.00003 0.00000 0.00022 -0.00010 0.00001 0.00011 -0.00021 -0.00010 -0.00011 -0.00007 -0.00013 -0.00005 -0.00001 -0.00007 -0.00003 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00041 -0.00016 -0.00102 -0.00077 0.00001 -0.00006 0.00053 0.00046 0.00029 0.00033 -0.00038 -0.00035 -0.00025 0.00028 0.00014 0.00022 -0.00021 -0.00029 -0.00010 -0.00001 -0.00055 -0.00089 -0.00028 -0.00062 -0.00030 -0.00064 -0.00004 -0.00002 -0.00009 -0.00003 -0.00001 -0.00008 -0.00019 -0.00017 -0.00025 0.00015 0.00019 0.00014 0.00022 0.00026 0.00021 0.00019 0.00022 0.00018 0.00026 -0.00033 0.00058 -0.00001 -0.00093 -0.00089 -0.00030 -0.00025 0.00012 0.00004 0.00008 -0.00001 -0.00008 -0.00024 -0.00003 -0.00019 0.00009 0.00001 0.00005 -0.00003 -0.00004 -0.00015 0.00004 -0.00006 -0.00005 0.00004 0.00011 0.00021 0.00016 0.00007 0.00025 0.00015 0.00014 -0.00004 0.00025 0.00007 -0.00011 0.00009 -0.00021 -0.00001 3.46087 3.54418 2.78418 2.78044 2.81879 2.80743 2.81050 2.64327 2.77327 2.61351 2.64334 2.55006 2.57192 2.55175 2.83764 2.11893 2.09160 2.90353 2.11795 2.08895 2.90601 2.09243 2.11536 2.69123 2.09947 2.08265 2.08318 2.10059 2.77896 2.69176 2.68597 2.63024 2.06455 2.65291 2.06799 2.66671 2.07419 2.71069 2.06349 2.06892 2.68669 2.07095 2.67472 2.06873 2.08101 2.08034 2.08121 1.79160 1.91335 1.97554 1.94502 1.93256 1.87042 2.32127 2.09150 1.85732 2.05412 1.99615 1.93624 1.86671 1.90919 1.89186 1.85763 1.91655 1.94256 1.90179 1.89987 1.91012 1.89261 1.91519 1.90146 1.94576 1.91335 1.90437 1.88332 2.14606 1.83282 2.29890 1.93833 1.91625 1.84195 1.91097 1.94046 1.91491 1.93909 1.84321 1.91561 1.93991 1.91135 1.91368 1.94953 2.09653 2.23699 1.91461 2.11733 2.25124 2.07774 2.13817 2.06722 2.06498 2.06048 2.15772 2.11040 2.06714 2.10564 2.10772 2.08515 2.08892 2.08365 2.09268 2.10685 2.15478 2.02820 2.10021 2.09889 2.09071 2.09359 2.09949 2.07445 2.10908 2.03123 2.16964 2.08227 1.93406 1.83806 1.93306 1.91064 1.93472 1.91075 -3.13924 0.01304 -1.08976 3.12901 1.06496 1.02051 -1.09543 3.12518 -1.02065 -3.12586 1.09583 1.01735 -1.15211 3.11209 -3.07397 1.03975 -0.97923 -3.08887 1.08934 -0.99693 0.99577 -1.10919 3.08772 3.07301 0.97814 -1.09838 -0.99468 -3.08955 1.11711 -3.03144 0.01047 0.10781 -3.13346 -0.00633 3.13717 3.13724 -0.00245 -3.13407 0.00800 0.00495 -3.13616 0.00783 3.13314 -0.00086 3.13864 -0.00047 -3.13975 0.00076 -3.14130 -1.80768 1.46304 0.37612 -2.63635 2.39486 -0.61760 -1.01080 1.10824 -3.05620 1.11979 -3.04435 -0.92561 -3.09766 -0.97862 1.14012 1.01031 3.05741 -1.10867 3.09791 -1.13817 0.97893 -1.12627 0.92083 3.03793 -0.01164 -3.13531 3.01786 -0.10581 -0.36062 2.76910 2.76172 -0.39175 -3.12693 0.01935 0.02606 -3.11085 3.12724 -0.07132 -0.02616 3.05847 -0.00467 -3.14159 3.13642 -0.00050 -0.00598 3.13625 3.13082 -0.01013 0.00625 3.12884 -3.07826 0.04433 0.00185 -3.13926 3.13873 -0.00238 3.13731 -0.01441 -0.00493 3.12654 -3.13830 0.01427 0.02268 -3.10793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000014 0.005529 0.001278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.351351e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 24 24 24 23 24 11 12 7 8 9 10 14 16 13 14 14 20 10 25 26 11 27 28 12 29 30 13 31 32 33 34 15 17 18 19 35 21 36 22 37 20 38 39 23 40 23 41 42 43 44 1.8312 1.8754 1.4733 1.4713 1.4916 1.4857 1.4873 1.3988 1.4676 1.383 1.3988 1.3494 1.361 1.3503 1.5017 1.1213 1.1068 1.5365 1.1207 1.1054 1.5378 1.1073 1.1194 1.4241 1.111 1.1021 1.1024 1.1116 1.4706 1.4244 1.4213 1.3919 1.0925 1.4038 1.0943 1.4112 1.0976 1.4345 1.092 1.0948 1.4218 1.0959 1.4154 1.0947 1.1012 1.1009 1.1013 -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 = 0.0001|-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 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 23 11 7 7 8 10 10 14 13 14 3 3 3 10 10 25 3 3 3 11 11 27 3 3 3 12 12 29 4 4 7 2 2 2 8 8 31 2 2 2 9 9 33 5 5 10 4 4 5 13 13 17 4 4 19 15 15 21 15 15 22 16 16 20 6 6 19 17 17 23 18 18 23 1 1 21 1 1 1 42 42 43 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 12 8 9 9 14 16 16 14 20 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 7 13 13 8 31 32 31 32 32 9 33 34 33 34 34 10 15 15 5 6 6 17 18 18 19 35 35 21 36 36 22 37 37 20 38 38 19 39 39 23 40 40 23 41 41 21 22 22 42 43 44 43 44 44 102.6602 109.635 113.1834 111.4439 110.7346 107.1643 132.9984 119.8372 106.4195 117.6938 114.3671 110.934 106.9644 109.3794 108.4018 106.4365 109.8041 111.3005 108.9563 108.8599 109.4498 108.4401 109.7288 108.9408 111.4874 109.6326 109.1123 107.9051 122.948 105.014 131.7268 111.0563 109.793 105.5332 109.4907 111.1816 109.7191 111.1001 105.6064 109.7569 111.15 109.5113 109.6479 111.698 120.1201 128.1736 109.6997 121.31 128.9901 119.0446 122.5063 118.4457 118.314 118.0554 123.6305 120.9152 118.4376 120.6466 120.761 119.4727 119.6866 119.3825 119.908 120.7089 123.4618 116.2109 120.3273 120.2602 119.7852 119.9546 120.2951 118.8552 120.8405 116.3786 124.3181 119.3006 110.8187 105.3159 110.7635 109.4708 110.8447 109.4709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 23 23 23 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 16 16 10 10 16 16 10 10 14 14 14 14 13 13 20 20 14 14 3 3 25 25 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 7 7 5 5 10 10 13 13 18 18 13 13 17 17 4 4 35 35 15 15 36 36 15 15 37 37 16 16 38 38 17 17 40 40 18 18 41 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 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 21 21 21 21 22 22 22 23 23 24 24 24 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 13 13 14 14 14 14 20 20 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 21 22 42 43 44 8 31 32 9 33 34 10 25 26 10 25 26 11 27 28 11 27 28 12 29 30 12 29 30 7 13 7 13 5 6 5 6 19 35 19 35 10 15 4 6 4 5 19 39 4 13 4 13 4 13 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 5 15 5 15 17 18 17 18 21 36 21 36 22 37 22 37 20 38 20 38 23 40 23 40 23 41 23 41 6 39 6 39 1 22 1 22 1 21 1 -179.8884 0.7133 -62.27 179.4438 61.1859 58.4739 -62.7596 179.062 -58.4776 -179.0967 62.7864 58.2774 -66.0055 178.3092 -176.1316 59.5855 -56.0998 -176.9729 62.4187 -57.1122 57.0566 -63.5518 176.9173 176.072 56.0428 -62.9311 -56.991 -177.0203 64.0059 -173.6652 0.6093 6.236 -179.4895 -0.3632 179.7501 179.7201 -0.1666 -179.5855 0.4397 0.3057 -179.6691 0.4634 179.4995 -0.0575 179.8179 -0.0149 -179.8777 0.0491 -179.9829 -103.5413 83.8768 21.5659 -151.016 137.2326 -35.3492 -57.9125 63.4982 -175.1021 64.1611 -174.4282 -53.0285 -177.472 -56.0612 65.3385 57.8777 175.1662 -63.5302 177.4845 -65.227 56.0766 -64.5414 52.747 174.0507 -0.6818 -179.6213 172.8775 -6.0619 -20.6085 158.7084 158.2522 -22.4309 -179.1666 1.1069 1.4886 -178.238 179.1818 -4.0725 -1.4974 175.2483 -0.2726 -180.0004 179.7006 -0.0271 -0.3401 179.7026 179.3804 -0.5769 0.361 179.2665 -176.3778 2.5277 0.0964 -179.8703 179.8219 -0.1448 179.7463 -0.8235 -0.2965 179.1337 -179.8055 0.8126 1.311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.28379999999976 AuxInfo=1/0/N:24,19,17,18,21,22,20,16,8,9,11,12,7,15,23,10,13,14,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:44SONNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s2s8;s2s9;s5s10;s4s5s6;s13;s4;s15;s15;s16;s6s19;s17;s18;s1s21s22;s1;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.076789 0.000000 7.187955 2.857574 0.000000 8.203791 5.792883 3.456629 0.000000 6.805162 7.037630 4.542592 2.299639 0.000000 9.294295 7.897541 5.781228 2.470291 2.491520 0.000000 7.101289 4.262610 1.504340 2.557085 3.775845 4.982823 0.000000 8.324573 2.450416 1.498607 3.377947 4.747763 5.453927 2.493091 0.000000 7.692460 2.446707 1.502012 4.749865 5.962682 7.161180 2.455121 2.460006 0.000000 6.980448 5.170609 2.476289 1.411237 2.323034 3.620573 1.485529 2.949539 3.788793 0.000000 8.696962 1.442158 2.467548 4.841286 5.946704 6.728833 3.830814 1.537386 2.870701 4.354652 0.000000 8.105792 1.441153 2.469051 5.854569 6.926960 8.136666 3.806441 2.872966 1.537257 4.944617 2.391902 0.000000 6.006945 6.045409 3.384252 2.244235 1.402169 3.582096 2.628627 3.929153 4.732093 1.408339 5.120495 5.740351 0.000000 8.068938 6.922185 4.585678 1.472707 1.351398 1.383207 3.754436 4.491743 5.987190 2.317004 5.812447 7.000293 2.215988 0.000000 4.543738 6.369033 3.789634 3.680289 2.485509 4.918397 3.280662 4.647706 4.940711 2.584777 5.582018 5.817780 1.464221 3.602333 0.000000 9.519427 5.868506 3.970918 1.390275 3.604298 2.868443 3.184884 3.566290 5.043051 2.563299 5.016613 6.127097 3.620411 2.488478 5.030916 0.000000 3.985874 7.757589 5.163773 4.647276 2.976278 5.409674 4.511254 6.045682 6.236684 3.739669 6.981734 7.139144 2.482567 4.247516 1.408826 6.016335 0.000000 4.067080 5.575092 3.321082 4.442483 3.676887 6.000311 3.320232 4.330676 4.255051 3.158179 4.952822 4.884191 2.492006 4.654347 1.402996 5.679357 2.432036 0.000000 10.534671 6.982598 5.281600 2.363431 4.108088 2.442606 4.538982 4.699568 6.377242 3.737442 6.038105 7.385417 4.533738 2.779316 5.995308 1.372125 6.836118 6.783659 0.000000 10.389131 7.899766 6.030854 2.736816 3.628596 1.325117 5.255839 5.508860 7.295105 4.115771 6.798777 8.274343 4.476263 2.321140 5.905128 2.435714 6.533679 6.878546 1.440581 0.000000 2.672604 8.374814 5.955417 5.971371 4.337457 6.783635 5.476984 6.963155 6.845450 4.942042 7.718253 7.610467 3.763195 5.627420 2.429357 7.333346 1.393883 2.805757 8.206032 7.921743 0.000000 2.786539 6.406391 4.454221 5.816925 4.849047 7.267834 4.547850 5.541757 5.105398 4.520831 5.947456 5.549542 3.772621 5.944599 2.428106 7.062984 2.804761 1.398581 8.166333 8.212877 2.434184 0.000000 1.757617 7.771721 5.648963 6.452056 5.103224 7.593451 5.478808 6.738487 6.347167 5.245808 7.261518 6.905026 4.253829 6.339586 2.789673 7.774591 2.413388 2.412574 8.782377 8.658544 1.401603 1.394528 0.000000 1.804416 8.626277 7.260865 8.919093 7.754965 10.221798 7.529449 8.342220 7.563558 7.625237 8.398845 7.642679 6.821365 8.949129 5.402035 10.168284 5.245350 4.494257 11.264367 11.244761 4.124286 3.106679 2.843952 0.000000 8.083154 4.520642 2.195686 2.716463 4.412846 5.150341 1.114050 2.860138 2.714461 2.148118 4.252088 4.159300 3.461574 4.097213 4.272491 2.871286 5.406957 4.413213 4.219514 5.167340 6.416320 5.605993 6.488147 8.542100 0.000000 6.348727 4.830620 2.116274 3.371019 4.118243 5.666602 1.121855 3.430718 2.663440 2.121791 4.582752 4.055141 2.822640 4.369640 3.023350 4.132460 4.095017 2.963701 5.455659 6.072689 4.882840 3.982366 4.822275 6.839361 1.788951 0.000000 9.264141 2.766051 2.186885 3.423663 5.223157 5.497458 2.784481 1.109852 2.788570 3.321027 2.179317 3.336462 4.522418 4.700925 5.425003 3.172633 6.787549 5.256000 4.252704 5.291598 7.789611 6.500737 7.654387 9.345793 2.703344 3.810828 0.000000 8.175875 3.401457 2.127600 2.785137 3.932636 4.561599 2.732130 1.112749 3.415921 2.579385 2.174638 3.856111 3.352565 3.654767 4.226858 3.154186 5.578290 4.137028 4.140277 4.725635 6.594546 5.432808 6.522284 8.322007 3.236172 3.711587 1.794995 0.000000 7.037177 3.401070 2.132065 5.188790 6.155011 7.607163 2.666452 3.415789 1.111197 4.046390 3.859030 2.178826 4.819267 6.350334 4.768627 5.637223 5.932680 4.006648 7.004894 7.852481 6.383783 4.647067 5.814285 6.933452 3.001715 2.385740 3.803960 4.240498 0.000000 8.658346 2.755163 2.190099 4.877983 6.433201 7.316151 2.751966 2.784711 1.111192 4.143567 3.326327 2.178201 5.292275 6.250266 5.702376 4.880230 6.976909 5.192592 6.178746 7.261911 7.681310 6.106364 7.288728 8.603679 2.540075 3.083257 2.655333 3.805310 1.791343 0.000000 8.008812 2.083417 2.772542 5.175199 5.852876 6.923073 4.170969 2.200214 3.310412 4.539022 1.104641 2.676266 5.015139 5.942466 5.247370 5.598822 6.599736 4.470437 6.607973 7.182217 7.208410 5.329176 6.652151 7.604253 4.822143 4.776988 3.107247 2.496580 4.103862 4.029008 0.000000 9.695606 1.996450 3.444071 5.289786 6.507343 6.946225 4.678909 2.206042 3.829919 5.064043 1.103971 3.280789 5.860234 6.212555 6.459002 5.256289 7.848425 5.928668 6.094394 6.872879 8.647047 6.953153 8.244803 9.381887 4.965540 5.536687 2.472835 2.613423 4.873786 4.081052 1.812912 0.000000 8.798113 1.996439 3.446437 6.787967 7.962724 9.120458 4.646270 3.834368 2.205688 5.899547 3.281699 1.104082 6.751047 7.999968 6.796936 6.949362 8.080766 5.832222 8.206046 9.185093 8.485338 6.379605 7.715804 8.231229 4.833742 4.801431 4.095935 4.874104 2.613049 2.473582 3.633392 3.991672 0.000000 7.333918 2.082903 2.770191 6.163790 6.878039 8.342796 4.143921 3.307512 2.200599 5.124426 2.674768 1.104430 5.665438 7.145927 5.502927 6.644867 6.768478 4.387534 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12.309308 4.728288 6.176015 4.781064 4.904620 7.616434 6.611479 7.304430 6.584955 8.743903 8.557614 2.541654 7.651303 7.431258 0.000000 11.428398 9.075821 7.178887 3.846641 4.513498 2.080329 6.346915 6.674161 8.432583 5.208299 7.936114 9.440903 5.486939 3.296584 6.890731 3.433088 7.376375 7.984985 2.200538 1.094828 8.771562 9.296096 9.655387 12.357524 6.157603 7.118180 6.454733 5.872023 8.963318 8.355310 8.290472 7.911115 10.357548 9.776460 4.375761 6.788139 7.931342 2.544936 0.000000 2.867109 9.559141 7.180924 6.840135 4.931504 7.228984 6.676913 8.086862 8.088533 5.968659 8.795101 8.797477 4.662299 6.263235 3.450415 8.214616 2.168001 3.919109 8.966109 8.489393 1.095906 3.442877 2.185974 4.611029 7.623788 6.181042 8.951170 7.644180 7.646020 8.949255 8.169538 9.630867 9.633233 8.172331 8.770887 2.506092 5.015041 10.047124 9.288589 0.000000 3.063119 6.249689 4.669427 6.564006 5.886407 8.205417 4.953191 5.801703 4.969111 5.209538 5.995685 5.208623 4.696769 6.879104 3.444250 7.718177 3.916417 2.163552 8.927934 9.101585 3.448500 1.094726 2.188719 2.602236 5.988482 4.360823 6.765834 5.904861 4.402156 6.020409 5.310788 7.013639 5.839844 4.376404 7.758040 5.010381 2.483473 9.857439 10.140826 4.359309 0.000000 2.489519 8.010379 6.900853 8.781825 7.804211 10.191236 7.305454 7.900156 7.099414 7.474047 7.816608 7.020382 6.786447 8.923776 5.416424 9.980884 5.438952 4.347751 11.137051 11.189976 4.465117 3.031426 3.107888 1.101243 8.348587 6.724593 8.922910 7.961866 6.530766 8.176533 6.958307 8.756408 7.514133 6.024053 10.067821 6.465563 4.760632 12.094463 12.186682 4.965252 2.367206 0.000000 2.412380 9.606176 8.341922 10.043693 8.933311 11.370526 8.561015 9.463427 8.457411 8.729727 9.486198 8.500372 7.967673 10.116952 6.527240 11.277266 6.280229 5.606528 12.422924 12.422836 5.073490 4.200686 3.834777 1.100886 9.554204 7.828157 10.440372 9.539939 7.737665 9.478500 8.680945 10.462662 8.895755 7.560206 11.384600 7.230917 6.158242 13.401337 13.406950 5.278997 3.691343 1.798026 0.000000 2.488847 8.243107 6.837744 8.703596 7.875573 10.264627 7.003232 8.074113 6.850852 7.341739 8.212718 7.035068 6.759339 8.954453 5.395152 9.868824 5.424476 4.334527 11.080966 11.217705 4.455075 3.023570 3.097216 1.101348 7.938953 6.200180 8.978967 8.256747 6.053010 7.824749 7.537564 9.250659 7.406938 6.195498 9.885770 6.454831 4.773090 12.016169 12.244714 4.960004 2.385161 1.813520 1.798113 0.000000 0.2613008 0.1377207 0.0945489 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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 89816 LenC2= 14980 LenP2D= 46401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.07D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 275 276 276 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1388.39588712889 -1388.38839710059 0.007490028305 -1388.63748982185 -0.249092721262 -1388.65796700736 -0.020477185507 -1388.75662256896 -0.098655561608 -1388.76171929245 -0.005096723487 -1388.76252548682 -0.000806194365 -1388.76262565841 -0.000100171589 -1388.76264095019 -0.000015291787 -1388.76272606510 -0.000085114904 -1388.76273589218 -0.000009827081 -1388.76273224581 0.000003646364 -1388.76273664265 -0.000004396834 -1388.76273676876 -0.000000126111 -1388.76273677080 -0.000000002041 -1388.76273677087 -0.000000000072 -1388.76273677101 -0.000000000136 -1388.76273677099 0.000000000017 -1388.76273677 18 1.383548634761e+03 -7.481670901224e+03 2.594171038494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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. -8.49666353e-02 -2.14886895e+00 8.09591812e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 7 7 7 7 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 -0.017953028 0.032791372 0.016139090 0.003287968 -0.018684246 -0.004310810 0.008511265 -0.010868028 0.009362973 -0.007086223 -0.002216562 0.002350843 0.006552754 0.005009522 -0.001592045 -0.029882699 0.013904435 0.000290881 -0.014195617 0.003449018 0.001864237 -0.006036198 0.011876331 -0.007971902 -0.010867364 0.007405931 -0.002738854 0.013269290 0.000785186 -0.002154286 0.009321343 -0.002140786 -0.004361199 -0.001690095 -0.007325028 0.008148207 0.011287557 0.006975726 -0.003532437 0.005846337 -0.005938299 0.001948859 0.012224676 -0.004386230 -0.000625921 -0.014751839 0.000066341 0.002373330 0.004766873 0.007518275 0.001162308 -0.003288692 -0.009918550 -0.001864229 0.015241270 0.005608234 -0.004497047 0.015395435 -0.012123326 0.001560672 0.009823293 0.006763344 0.002175108 0.001009021 -0.009380768 -0.003237315 -0.000170975 -0.002641769 -0.001521406 -0.013371649 -0.015753216 -0.010169885 0.001616987 -0.003955829 -0.000778862 0.005670006 -0.003258464 -0.005482251 0.001609675 -0.003906424 0.003582113 -0.001511047 -0.003377721 0.001978840 0.001561319 -0.000155642 -0.001689040 0.004212127 -0.001216778 -0.000309659 0.000037840 0.006121206 -0.001848942 0.002208046 0.007092685 -0.002175900 -0.004260176 0.004181091 0.004722678 -0.004087172 0.004460652 0.002360048 -0.001282896 0.000865632 -0.000036120 0.001545719 -0.000175386 -0.000229833 0.001814077 -0.001219466 0.000832129 0.001236772 -0.002906716 0.000912492 -0.002684527 -0.000411668 0.000629350 -0.001960674 0.002670250 0.000595694 -0.004103399 -0.002378766 -0.001246516 0.002008489 -0.000305015 -0.004294169 -0.000358276 0.001789927 0.001267989 -0.000515595 -0.004690475 0.002410786 0.032791372 0.007474638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1388.77694757751 -1388.77696177220 -0.000014194692 -1388.77696168309 0.000000089119 -1388.77696190670 -0.000000223612 -1388.77696195454 -0.000000047846 -1388.77696196212 -0.000000007572 -1388.77696196236 -0.000000000247 -1388.77696196246 -0.000000000093 -1388.77696196242 0.000000000038 -1388.77696196 9 1.382941939309e+03 -7.442540995767e+03 2.574896387085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.092178 -18.768425 -14.092933 -14.016417 -14.014263 -13.992233 -9.996116 -9.978401 -9.955084 -9.954265 -9.954059 -9.950866 -9.948911 -9.946076 -9.940578 -9.937627 -9.935573 -9.935375 -9.927943 -9.915272 -9.909307 -9.906725 -9.904628 -9.902161 -7.693273 -5.716726 -5.711323 -5.702429 -0.969097 -0.942485 -0.870085 -0.858469 -0.849446 -0.785957 -0.737283 -0.736118 -0.714113 -0.711248 -0.679693 -0.676599 -0.665003 -0.621068 -0.609309 -0.600506 -0.596045 -0.575550 -0.556646 -0.548698 -0.520601 -0.514204 -0.495716 -0.474154 -0.468194 -0.463691 -0.443367 -0.435023 -0.432740 -0.430936 -0.426113 -0.415723 -0.409505 -0.403867 -0.394708 -0.392277 -0.391371 -0.379825 -0.375144 -0.372851 -0.372133 -0.361500 -0.356342 -0.354894 -0.339953 -0.329366 -0.327288 -0.323140 -0.319616 -0.317396 -0.302242 -0.283039 -0.269190 -0.267291 -0.231377 -0.230647 -0.225786 -0.218393 -0.214176 -0.208015 -0.189879 -0.180104 -0.095022 -0.059442 -0.038813 -0.036555 0.000914 0.018331 0.029578 0.046994 0.056457 0.058420 0.077407 0.082643 0.087047 0.090570 0.096747 0.100887 0.106534 0.108863 0.109513 0.113031 0.119676 0.127538 0.131136 0.141425 0.145280 0.147219 0.153138 0.155872 0.158550 0.162499 0.163139 0.166481 0.171695 0.181403 0.184331 0.187631 0.192906 0.201899 0.208269 0.209346 0.212865 0.217593 0.224421 0.228020 0.237203 0.239902 0.243045 0.248220 0.251228 0.264160 0.269224 0.276225 0.283823 0.288049 0.290961 0.297024 0.306902 0.308196 0.312665 0.316464 0.322315 0.323165 0.328226 0.332619 0.337587 0.343887 0.344643 0.351688 0.354061 0.360986 0.366373 0.369953 0.372155 0.379488 0.385627 0.392565 0.395959 0.403009 0.406439 0.412267 0.414316 0.419850 0.428067 0.433268 0.439072 0.444212 0.451603 0.465400 0.473378 0.479018 0.483549 0.501080 0.503922 0.511529 0.515885 0.530542 0.544486 0.549783 0.560206 0.578152 0.592136 0.600159 0.604873 0.608935 0.620729 0.624760 0.637854 0.660139 0.663658 0.673243 0.690579 0.701264 0.715452 0.720603 0.734626 0.753111 0.758956 0.774281 0.797657 0.807359 0.818535 0.834364 0.847882 0.864021 0.879259 0.881969 0.887680 0.894977 0.900647 0.909477 0.929801 0.936475 0.965428 0.971328 0.975297 0.987530 1.002280 1.014678 1.022286 1.033345 1.047147 1.051382 1.056136 1.063903 1.073038 1.081480 1.098555 1.107568 1.117677 1.128552 1.164494 1.165777 1.169486 1.177497 1.209498 1.219879 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74105 1.22734 0.97794 1.00773 1.08062 0.85493 1.78872 1.79526 1.81125 0.21222 0.21152 0.20932 0.57789 0.65807 0.85831 0.30085 0.52832 0.94964 1.13243 0.85934 0.95038 0.90185 1.17042 1.09762 1.13211 0.33906 0.34560 0.31487 1.15945 0.83082 0.83322 0.76195 1.05253 0.98913 0.95547 0.21367 0.16933 0.12551 1.15926 0.83090 0.83954 0.71281 1.00697 1.01258 1.05791 0.12123 0.14296 0.38357 1.15980 0.83021 0.88741 0.77944 0.89866 1.10527 0.90920 -0.08730 0.26907 0.27853 1.15975 0.83032 0.89395 0.72540 0.92228 1.13664 0.86934 -0.12904 0.25265 0.27454 1.17428 0.81409 0.72565 0.68538 0.92231 0.86486 0.86685 0.24180 0.10356 0.12692 1.17431 0.81417 0.73266 0.62164 0.86340 0.92421 0.85257 0.12263 0.14910 0.08158 1.17432 0.81420 0.73355 0.60895 0.90174 0.84784 0.88770 0.15500 0.10468 0.11565 1.17425 0.81398 0.74616 0.33315 0.77523 0.93066 0.88985 -0.10249 -0.10316 0.18413 1.17440 0.81413 0.74350 0.62364 0.89786 0.80970 0.88038 0.14874 0.11106 0.12473 1.17440 0.81414 0.74359 0.61895 0.84388 0.93239 0.81130 0.11834 0.17501 0.08772 1.17437 0.81378 0.75788 0.51075 0.91308 0.86368 0.80136 -0.09404 0.11997 0.20505 1.17439 0.81415 0.78333 0.28995 0.91591 0.78155 0.85564 -0.00411 0.28510 0.21453 1.17431 0.81381 0.75116 0.47458 0.90024 0.92305 0.79409 -0.14002 -0.23729 0.22320 1.17435 0.81423 0.76525 0.44462 0.87960 0.90746 0.81252 0.01560 0.12056 0.21330 1.17439 0.81396 0.75441 0.56164 0.94306 0.92621 0.73819 0.10200 0.14275 0.22152 1.17437 0.81386 0.74892 0.60494 0.91153 0.95501 0.74707 0.01390 0.21917 0.23849 1.17433 0.81423 0.75139 0.51220 0.92370 0.91200 0.79819 0.05188 0.03351 0.22876 1.17440 0.81421 0.76773 0.49809 0.92915 0.87994 0.77493 0.15138 0.12883 0.21917 1.17436 0.81406 0.74889 0.54908 0.90672 0.93610 0.77645 -0.06803 0.16106 0.23937 1.17434 0.81402 0.74547 0.54565 0.93309 0.90678 0.78624 0.03897 -0.02246 0.25981 1.17446 0.81395 0.74321 0.67976 0.84799 0.92786 0.78599 0.00269 -0.00170 0.26140 1.17426 0.81437 0.72390 0.81702 0.88914 0.85520 0.95355 0.22699 0.16557 0.24615 0.51150 0.27449 0.51048 0.22900 0.50994 0.30705 0.51321 0.24850 0.51327 0.27328 0.50946 0.29256 0.51141 0.28928 0.51524 0.26527 0.51543 0.26600 0.51188 0.29485 0.51246 0.23507 0.51076 0.20930 0.50903 0.19455 0.51080 0.25315 0.51487 0.23460 0.51421 0.24408 0.51751 0.24850 0.50705 0.22777 0.50558 0.23162 0.50708 0.22892 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 S O N N N N 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 0.209049 -0.243693 -0.091074 -0.267737 -0.030292 0.064167 -0.525704 -0.336287 -0.343621 0.358234 -0.328138 -0.319729 -0.065885 -0.110440 0.322859 -0.147494 -0.378131 -0.427257 -0.200198 -0.337833 -0.238056 -0.181904 -0.235613 -0.866169 0.214005 0.260521 0.183010 0.238285 0.213445 0.197979 0.199303 0.219494 0.218565 0.193270 0.252470 0.279939 0.296415 0.236058 0.250528 0.241710 0.233991 0.265173 0.262794 0.263991 0.00000 -1.25706148e-01 -2.19528941e+00 9.23344211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3195 -5.5799 2.3469 6.0618 -122.5958 -169.4443 -151.0199 -8.5341 0.8365 -5.2203 25.0909 -21.7577 -3.3333 -8.5341 0.8365 -5.2203 124.8940 2.4874 -44.2526 56.9381 -92.4812 -0.7000 57.6273 -32.6530 34.7282 15.2757 -7187.9269 -6073.7564 -606.9756 778.4197 148.2210 872.9465 -509.2290 169.9599 -311.7055 -2568.9058 -1641.3839 -1082.6011 -126.7981 33.4859 312.9461 0 -1388.776962 3.882E-9 2.791E-5 18.6544819,-16.1762819,-2.4781999,-6.344905,0.6219425,-3.8811509 C01 [X(C18H20N4O1S1)] -0.1257061 -2.1952894 0.9233442 @ -0.000029807 0.000064506 -0.000013257 0.000006300 -0.000009578 -0.000007235 -0.000014732 0.000009884 -0.000024737 -0.000061266 0.000042943 -0.000013198 -0.000070113 0.000015603 -0.000016144 -0.000017492 0.000028920 0.000004629 0.000035448 0.000032304 -0.000025985 -0.000046960 0.000002692 0.000027592 0.000006845 -0.000008263 -0.000017752 0.000021825 -0.000053311 0.000024013 0.000011736 0.000008940 -0.000011107 -0.000014553 0.000018926 0.000015681 0.000020467 0.000034344 0.000051525 0.000061957 -0.000051059 0.000005789 0.000018889 0.000002708 -0.000007735 0.000026905 -0.000017686 0.000030159 0.000020381 -0.000025907 -0.000009629 -0.000004385 -0.000005476 -0.000001770 -0.000020826 0.000034972 -0.000001128 0.000030515 -0.000059607 0.000018876 -0.000078109 0.000012754 0.000004457 -0.000043884 -0.000008221 -0.000011898 0.000159967 -0.000021727 0.000006533 -0.000058950 -0.000089864 -0.000001130 -0.000003918 -0.000002575 0.000025463 -0.000000946 -0.000002041 0.000000468 0.000007707 -0.000005696 -0.000007407 0.000011946 -0.000003567 -0.000012245 -0.000008047 -0.000005568 0.000000796 -0.000006418 0.000001814 -0.000002465 0.000004309 -0.000001435 -0.000005153 0.000005269 0.000000083 -0.000001656 -0.000001533 -0.000002890 -0.000005633 0.000003381 -0.000004710 -0.000006698 0.000009772 -0.000000011 0.000004422 -0.000002412 -0.000002937 0.000005408 -0.000005669 0.000022254 -0.000011818 -0.000006100 -0.000010614 0.000016662 -0.000003397 0.000012065 0.000010475 0.000004540 -0.000010508 -0.000001438 0.000010435 0.000003900 0.000005778 -0.000007327 0.000031066 -0.000004489 0.000012987 0.000003947 -0.000016330 0.000015262 0.000018625 -0.000020689 320.28379999999976 AuxInfo=1/0/N:24,19,17,18,21,22,20,16,8,9,11,12,7,15,23,10,13,14,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:44SONNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s2s8;s2s9;s5s10;s4s5s6;s13;s4;s15;s15;s16;s6s19;s17;s18;s1s21s22;s1;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000198840 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.28379999999976 0 1 AuxInfo=1/0/N:24,19,17,18,21,22,20,16,8,9,11,12,7,15,23,10,13,14,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:44SONNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s2s8;s2s9;s5s10;s4s5s6;s13;s4;s15;s15;s16;s6s19;s17;s18;s1s21s22;s1;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3422.inp" -scrdir="/scratch/" chk=000198840-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 000198840 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 32 16 14 14 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000227 0.000064 0.026777 0.008385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.873960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2095.9256933336 288 668 288 90 90 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 44 44 44 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 0 320.28379999999976 AuxInfo=1/0/N:24,19,17,18,21,22,20,16,8,9,11,12,7,15,23,10,13,14,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:44SONNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s2s8;s2s9;s5s10;s4s5s6;s13;s4;s15;s15;s16;s6s19;s17;s18;s1s21s22;s1;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.251494 0.000000 7.412577 2.898786 0.000000 8.348818 5.926929 3.500412 0.000000 6.915906 7.217015 4.647198 2.304266 0.000000 9.357543 8.100033 5.853051 2.466194 2.446256 0.000000 7.330624 4.307717 1.491594 2.548827 3.805798 4.968876 0.000000 8.495012 2.481521 1.485667 3.484429 4.900231 5.620583 2.485324 0.000000 7.898500 2.481669 1.487252 4.792381 6.036550 7.220007 2.461464 2.446154 0.000000 7.153283 5.261490 2.515578 1.398798 2.336188 3.597566 1.501671 3.006705 3.822875 0.000000 8.825191 1.473297 2.472793 4.943956 6.103183 6.916999 3.828108 1.536468 2.872713 4.400863 0.000000 8.262760 1.471310 2.474045 5.924746 7.034769 8.250094 3.813642 2.871826 1.537811 4.985946 2.406689 0.000000 6.149212 6.176255 3.472969 2.239827 1.398816 3.538913 2.670178 4.032165 4.793492 1.424110 5.214302 5.814597 0.000000 8.183468 7.096874 4.661034 1.467575 1.349366 1.361017 3.752573 4.639512 6.043016 2.306958 5.968442 7.098228 2.201035 0.000000 4.680599 6.465152 3.872086 3.681110 2.486725 4.877553 3.334835 4.716626 4.993418 2.603724 5.635734 5.866477 1.470574 3.595456 0.000000 9.671232 6.004515 3.995597 1.383001 3.593889 2.863187 3.170852 3.658688 5.090683 2.551069 5.115528 6.205119 3.612000 2.467007 5.029995 0.000000 4.098804 7.849422 5.295009 4.681730 2.897749 5.303300 4.683555 6.110745 6.375669 3.827468 6.992537 7.222390 2.495096 4.205789 1.424423 6.059364 0.000000 4.176285 5.684887 3.371423 4.457882 3.771653 6.052112 3.270711 4.425830 4.220203 3.147973 5.073080 4.898342 2.535593 4.718845 1.421327 5.684407 2.444967 0.000000 10.685951 7.174986 5.344183 2.382428 4.106030 2.452940 4.545866 4.845478 6.456063 3.746709 6.203298 7.509917 4.538670 2.773753 6.007191 1.391857 6.857620 6.832872 0.000000 10.502555 8.117388 6.110305 2.751822 3.617873 1.350274 5.258303 5.683123 7.374282 4.117358 6.999076 8.409813 4.468339 2.320297 5.901858 2.440116 6.494635 6.947890 1.434471 0.000000 2.772772 8.472416 6.102113 6.015751 4.292947 6.695921 5.657888 7.036676 7.000551 5.035071 7.736434 7.704956 3.791745 5.605558 2.460580 7.387611 1.403834 2.823228 8.240672 7.897201 0.000000 2.877357 6.518875 4.537239 5.849084 4.931058 7.309909 4.561437 5.638928 5.116314 4.545107 6.059326 5.584994 3.823697 6.006348 2.462382 7.089230 2.822042 1.411184 8.226501 8.280684 2.448378 0.000000 1.831192 7.894598 5.796473 6.519140 5.150876 7.596733 5.615765 6.846853 6.467502 5.336137 7.341305 6.995382 4.322224 6.386986 2.852151 7.844809 2.450276 2.451532 8.858320 8.706862 1.421784 1.415407 0.000000 1.875356 8.633698 7.264224 8.956863 7.907757 10.334624 7.474248 8.388428 7.438352 7.637681 8.465846 7.542050 6.902500 9.064875 5.477009 10.183106 5.338740 4.512336 11.336264 11.362289 4.229788 3.111228 2.894052 0.000000 8.352313 4.551361 2.162683 2.669818 4.411786 5.089656 1.121261 2.816842 2.734770 2.151665 4.226365 4.173690 3.489503 4.051496 4.333121 2.809260 5.614942 4.363580 4.169009 5.111669 6.640486 5.626141 6.652940 8.479905 0.000000 6.652844 4.854685 2.100808 3.333573 4.138444 5.614739 1.106847 3.410803 2.638891 2.128267 4.572294 4.039581 2.871550 4.341754 3.120183 4.081639 4.368645 2.882797 5.419303 6.032926 5.171017 3.998207 5.024166 6.765811 1.784562 0.000000 9.461691 2.764005 2.161697 3.576292 5.402245 5.711006 2.791933 1.120735 2.753979 3.412893 2.174870 3.309942 4.651731 4.884441 5.519442 3.325704 6.907871 5.338364 4.454056 5.514932 7.912865 6.590963 7.786452 9.363611 2.659542 3.784283 0.000000 8.350403 3.429903 2.120420 2.886304 4.112373 4.746823 2.707537 1.105433 3.399260 2.623619 2.171135 3.857606 3.465939 3.825444 4.305840 3.211541 5.617175 4.288838 4.262836 4.900941 6.646366 5.573208 6.639767 8.455577 3.161025 3.695744 1.806042 0.000000 7.268466 3.432701 2.122981 5.197799 6.193620 7.614836 2.668622 3.400491 1.107276 4.062240 3.860651 2.176040 4.858648 6.365063 4.813709 5.651824 6.103332 3.913904 7.042444 7.882966 6.579030 4.620430 5.945908 6.747233 3.032873 2.363326 3.767983 4.225055 0.000000 8.893945 2.771107 2.164386 4.924901 6.506150 7.373335 2.768127 2.760268 1.119385 4.188445 3.317991 2.178332 5.360702 6.303229 5.769086 4.933548 7.154035 5.156518 6.255541 7.335617 7.875523 6.119772 7.431670 8.467305 2.566244 3.058430 2.594775 3.772453 1.800335 0.000000 8.063595 2.124472 2.748588 5.225285 5.964775 7.068567 4.120495 2.175796 3.283697 4.526876 1.110976 2.679703 5.052716 6.054781 5.239477 5.648355 6.514819 4.571434 6.730477 7.343154 7.131413 5.415150 6.664497 7.683367 4.760776 4.729631 3.095639 2.478124 4.074758 4.003039 0.000000 9.774709 2.062733 3.437478 5.368625 6.623697 7.120912 4.662026 2.190669 3.855353 5.078072 1.102094 3.333281 5.911112 6.340643 6.467733 5.345470 7.791680 6.029861 6.256634 7.067276 8.598130 7.043419 8.279172 9.452276 4.929363 5.513576 2.479102 2.559568 4.894143 4.105969 1.809731 0.000000 8.893374 2.062201 3.439073 6.858551 8.048729 9.233663 4.641549 3.855418 2.191670 5.930388 3.334655 1.102374 6.800577 8.088858 6.808430 7.046924 8.141045 5.776601 8.353078 9.332732 8.548397 6.336685 7.749018 8.002931 4.852197 4.749127 4.098043 4.891944 2.563411 2.481680 3.666204 4.113712 0.000000 7.426777 2.122742 2.750192 6.184732 6.938703 8.409769 4.107330 3.282892 2.177686 5.112209 2.679134 1.111576 5.685915 7.198504 5.493581 6.676180 6.767567 4.371664 7.981107 8.731623 7.096525 4.863700 6.271074 6.622242 4.713552 4.203150 3.996945 4.071584 2.483790 3.098249 2.469928 3.664708 1.809659 0.000000 9.961439 5.362101 3.601871 2.127804 4.432045 3.954930 2.917307 3.243425 4.456329 2.851405 4.681279 5.577526 4.153277 3.450519 5.453466 1.092513 6.618574 5.868716 2.194357 3.458008 7.872225 7.258546 8.160543 10.288437 2.268083 3.866763 2.646957 3.123759 5.087274 4.112340 5.380020 4.920780 6.319363 6.195870 0.000000 4.947791 8.548644 5.922270 4.615316 2.533378 4.737467 5.153835 6.600822 7.100754 4.062148 7.593384 8.025823 2.679170 3.836271 2.170522 5.964843 1.094338 3.430705 6.565729 6.003857 2.175897 3.916203 3.446628 6.337445 5.971652 4.952160 7.310436 5.984581 6.901190 7.788025 7.182063 8.306951 8.973900 7.649784 6.668590 0.000000 5.051137 4.599541 2.378062 4.230284 4.105581 6.139750 2.623768 3.488413 3.181935 2.879251 4.068999 3.814415 2.767409 4.795844 2.181778 5.297216 3.440367 1.097640 6.542822 6.862367 3.919389 2.174978 3.442598 5.059993 3.723429 2.388710 4.418256 3.537240 2.996734 4.164302 3.640716 5.074153 4.723189 3.346082 5.310097 4.336473 0.000000 11.720679 7.531895 5.992089 3.376850 5.197834 3.428493 5.276429 5.370611 6.964941 4.680775 6.653933 7.977048 5.583556 3.864911 7.045243 2.155282 7.933039 7.801428 1.091954 2.202247 9.310253 9.204779 9.891401 12.309308 4.728288 6.176015 4.781064 4.904620 7.616434 6.611479 7.304430 6.584955 8.743903 8.557614 2.541655 7.651304 7.431259 0.000000 11.428398 9.075822 7.178888 3.846641 4.513498 2.080328 6.346916 6.674161 8.432584 5.208300 7.936115 9.440903 5.486940 3.296584 6.890732 3.433089 7.376375 7.984985 2.200538 1.094828 8.771562 9.296095 9.655387 12.357525 6.157603 7.118180 6.454733 5.872023 8.963318 8.355310 8.290473 7.911115 10.357548 9.776461 4.375762 6.788139 7.931342 2.544937 0.000000 2.867108 9.559141 7.180924 6.840134 4.931504 7.228984 6.676913 8.086862 8.088533 5.968659 8.795101 8.797476 4.662299 6.263235 3.450415 8.214617 2.168002 3.919109 8.966108 8.489393 1.095906 3.442876 2.185973 4.611029 7.623789 6.181042 8.951169 7.644179 7.646020 8.949255 8.169538 9.630867 9.633233 8.172331 8.770887 2.506092 5.015041 10.047125 9.288590 0.000000 3.063119 6.249689 4.669427 6.564006 5.886407 8.205418 4.953191 5.801704 4.969111 5.209538 5.995685 5.208623 4.696769 6.879105 3.444250 7.718178 3.916418 2.163552 8.927934 9.101585 3.448500 1.094727 2.188719 2.602236 5.988482 4.360823 6.765834 5.904861 4.402156 6.020410 5.310788 7.013639 5.839844 4.376404 7.758040 5.010382 2.483473 9.857439 10.140827 4.359309 0.000000 2.489519 8.010379 6.900852 8.781825 7.804212 10.191237 7.305454 7.900157 7.099414 7.474047 7.816608 7.020382 6.786447 8.923777 5.416424 9.980884 5.438953 4.347752 11.137051 11.189976 4.465117 3.031427 3.107888 1.101242 8.348587 6.724593 8.922910 7.961866 6.530766 8.176533 6.958307 8.756408 7.514133 6.024053 10.067821 6.465563 4.760633 12.094464 12.186683 4.965252 2.367206 0.000000 2.412380 9.606176 8.341922 10.043692 8.933311 11.370527 8.561015 9.463427 8.457411 8.729727 9.486198 8.500372 7.967673 10.116952 6.527240 11.277267 6.280229 5.606528 12.422924 12.422836 5.073490 4.200686 3.834777 1.100886 9.554204 7.828157 10.440372 9.539939 7.737665 9.478500 8.680945 10.462662 8.895755 7.560207 11.384600 7.230917 6.158242 13.401337 13.406950 5.278996 3.691342 1.798025 0.000000 2.488847 8.243107 6.837743 8.703596 7.875573 10.264627 7.003231 8.074113 6.850852 7.341739 8.212717 7.035068 6.759339 8.954453 5.395151 9.868824 5.424476 4.334527 11.080966 11.217705 4.455075 3.023570 3.097215 1.101348 7.938953 6.200181 8.978966 8.256747 6.053010 7.824749 7.537564 9.250659 7.406938 6.195498 9.885770 6.454832 4.773090 12.016170 12.244715 4.960004 2.385160 1.813520 1.798113 0.000000 C18H20N4OS 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 0 320.28379999999976 AuxInfo=1/0/N:24,19,17,18,21,22,20,16,8,9,11,12,7,15,23,10,13,14,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:44SONNN2N2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s2s8;s2s9;s5s10;s4s5s6;s13;s4;s15;s15;s16;s6s19;s17;s18;s1s21s22;s1;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2613008 0.1377207 0.0945489 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= 17766 NPrTT= 89816 LenC2= 14980 LenP2D= 46401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.07D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 275 275 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1388.42160838075 -1388.40196896139 0.019639419359 -1388.65784898914 -0.255880027749 -1388.67317956235 -0.015330573211 -1388.77089886689 -0.097719304532 -1388.77590352463 -0.005004657743 -1388.77665610884 -0.000752584212 -1388.77675394659 -0.000097837746 -1388.77676836509 -0.000014418506 -1388.77702265378 -0.000254288691 -1388.77703259182 -0.000009938039 -1388.77703004755 0.000002544269 -1388.77703315608 -0.000003108525 -1388.77703320774 -0.000000051663 -1388.77703321095 -0.000000003213 -1388.77703321127 -0.000000000320 -1388.77703321125 0.000000000028 -1388.77703321119 0.000000000054 -1388.77703321 18 1.382941623182e+03 -7.442540473800e+03 2.574896124074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271402 IEndB= 271402 NGot= 402653184 MDV= 402481655 LenX= 402481655 LenY= 402398270 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652452 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= 740000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.43D+03 2.68D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.16D+02 2.78D+00. 132 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.34D+00 1.48D-01. 132 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 6.48D-04 2.84D-03. 99 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.40D-07 6.26D-05. 15 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.17D-11 4.78D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 3.07D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 644 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.662 -44.481 255.499 -1.458 -18.816 136.229 846.570 -77.011 490.419 -9.487 -63.728 233.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7576.500S Fri Nov 3 05:01:33 2017 -88.09217 -18.76844 -14.09295 -14.01643 -14.01426 -13.99224 -9.99613 -9.97841 -9.95509 -9.95427 -9.95407 -9.95087 -9.94891 -9.94609 -9.94058 -9.93763 -9.93557 -9.93537 -9.92794 -9.91527 -9.90931 -9.90672 -9.90462 -9.90216 -7.69327 -5.71672 -5.71132 -5.70242 -0.96910 -0.94249 -0.87009 -0.85847 -0.84945 -0.78596 -0.73728 -0.73612 -0.71412 -0.71125 -0.67969 -0.67660 -0.66500 -0.62107 -0.60931 -0.60051 -0.59605 -0.57555 -0.55665 -0.54870 -0.52060 -0.51421 -0.49572 -0.47416 -0.46819 -0.46369 -0.44337 -0.43502 -0.43274 -0.43094 -0.42612 -0.41572 -0.40951 -0.40387 -0.39471 -0.39228 -0.39137 -0.37983 -0.37514 -0.37285 -0.37213 -0.36150 -0.35634 -0.35490 -0.33995 -0.32937 -0.32729 -0.32314 -0.31961 -0.31740 -0.30224 -0.28304 -0.26919 -0.26729 -0.23138 -0.23065 -0.22579 -0.21840 -0.21418 -0.20802 -0.18988 -0.18010 -0.09502 -0.05945 -0.03881 -0.03656 0.00091 0.01833 0.02957 0.04699 0.05646 0.05840 0.07740 0.08264 0.08702 0.09057 0.09674 0.10088 0.10653 0.10886 0.10952 0.11302 0.11966 0.12754 0.13113 0.14142 0.14527 0.14721 0.15313 0.15587 0.15855 0.16249 0.16313 0.16647 0.17169 0.18140 0.18431 0.18764 0.19290 0.20189 0.20826 0.20934 0.21286 0.21759 0.22443 0.22800 0.23717 0.23989 0.24298 0.24822 0.25123 0.26413 0.26922 0.27618 0.28383 0.28804 0.29097 0.29703 0.30689 0.30820 0.31266 0.31646 0.32227 0.32317 0.32819 0.33255 0.33758 0.34389 0.34465 0.35167 0.35406 0.36098 0.36637 0.36995 0.37215 0.37949 0.38560 0.39256 0.39596 0.40300 0.40643 0.41226 0.41433 0.41980 0.42807 0.43324 0.43907 0.44420 0.45162 0.46539 0.47337 0.47900 0.48356 0.50105 0.50392 0.51150 0.51587 0.53055 0.54447 0.54976 0.56017 0.57814 0.59208 0.60013 0.60486 0.60894 0.62072 0.62474 0.63784 0.66013 0.66364 0.67323 0.69058 0.70125 0.71545 0.72063 0.73462 0.75312 0.75892 0.77428 0.79764 0.80733 0.81849 0.83436 0.84790 0.86402 0.87925 0.88196 0.88766 0.89498 0.90064 0.90946 0.92981 0.93646 0.96543 0.97132 0.97526 0.98751 1.00226 1.01463 1.02227 1.03332 1.04709 1.05137 1.05613 1.06390 1.07301 1.08148 1.09855 1.10757 1.11768 1.12855 1.16450 1.16578 1.16947 1.17750 1.20950 1.21987 1.22609 1.23205 1.27176 1.31099 1.33187 1.34100 1.41576 1.42672 1.45631 1.48494 1.52987 1.54506 1.59171 1.70200 5.12245 5.14204 5.23581 7.44339 22.31947 22.37653 22.45626 22.46967 22.50563 22.52246 22.53553 22.54331 22.57743 22.58344 22.60392 22.62843 22.65284 22.66302 22.68091 22.73410 22.74495 22.80208 31.45374 31.50730 31.52106 31.58330 41.51412 191.69772 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 S O N N N N 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 0.209040 -0.243676 -0.091078 -0.267600 -0.030293 0.064245 -0.525369 -0.336416 -0.343655 0.357978 -0.328193 -0.319729 -0.065896 -0.110541 0.323206 -0.147521 -0.378212 -0.427481 -0.200057 -0.337977 -0.238070 -0.181959 -0.235627 -0.866113 0.213986 0.260422 0.183020 0.238357 0.213422 0.198021 0.199334 0.219502 0.218563 0.193276 0.252446 0.279974 0.296431 0.236042 0.250537 0.241705 0.233997 0.265173 0.262791 0.263995 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 S O N N N N C C C C C C C C C C C C C C C C C C 0.209040 -0.243676 -0.091078 -0.267600 -0.030293 0.064245 -0.050961 0.084962 0.067789 0.357978 0.090644 0.092110 -0.065896 -0.110541 0.323206 0.104925 -0.098238 -0.131051 0.035985 -0.087440 0.003636 0.052038 -0.235627 -0.074153 0.00000 7.63943880e-01 1.92300378e+00 -1.18569666e+00 4.42661768e+02 -4.44809660e+01 2.55498924e+02 -1.45751650e+00 -1.88155482e+01 1.36229003e+02 -0.0002 0.0013 0.0016 1.9164 4.4875 7.8307 27.9573 35.8182 40.7712 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9481 35.6441 40.5461 51.6460 58.9652 64.4525 84.9753 113.0764 138.6939 152.2382 172.0331 212.6644 225.1253 229.5316 246.9335 258.7519 285.7135 296.6523 323.8363 329.5039 359.2309 384.8646 398.5985 413.8427 436.9764 452.9151 466.9322 473.4364 513.7160 571.6435 579.0291 595.9775 604.5581 615.9681 633.2503 671.6582 688.5681 700.2690 735.1126 746.2940 753.4989 763.5657 776.5968 801.3297 809.6299 841.6456 847.3278 848.6144 860.3919 893.8174 909.2181 936.7277 965.1510 966.2356 982.4681 987.5413 992.4645 1000.1662 1006.9646 1022.3440 1026.5263 1031.3544 1054.1096 1075.0538 1083.7035 1097.7399 1109.1783 1115.4089 1124.8856 1132.7348 1149.3841 1179.5118 1191.1869 1203.8967 1207.4350 1239.3705 1262.9627 1277.4851 1289.9704 1308.0388 1326.9479 1338.0719 1343.1906 1348.4850 1351.6806 1359.1365 1367.7354 1372.4250 1380.9714 1401.0691 1418.1119 1428.9588 1445.9352 1449.1689 1452.2384 1453.9835 1457.6977 1461.8632 1468.0394 1470.0809 1474.2503 1493.6905 1535.0097 1559.7409 1594.8313 1611.7863 2834.6763 2853.6361 2871.1892 2954.2350 2963.6390 3006.4397 3009.7051 3018.9056 3039.0128 3083.5014 3088.4951 3099.6668 3122.5198 3133.5445 3135.3613 3146.5763 3149.7193 3164.4939 3165.8349 3194.1869 3.3797 6.0559 4.0727 5.3964 4.0439 4.4634 4.5448 5.1215 4.5364 4.7068 4.0937 1.8195 2.4966 3.3867 3.1325 2.2374 4.3011 3.9282 4.1398 2.2889 5.4362 4.6338 1.9010 3.0757 4.7027 7.8852 3.9912 3.5999 3.3124 3.5026 6.2875 3.5213 3.5948 4.7315 6.6109 7.1755 5.2089 7.3973 4.3294 4.9254 4.0321 1.8048 3.4535 4.9887 3.8824 1.4436 1.5615 1.3930 5.0352 1.3459 2.5177 1.3594 1.5821 1.7121 1.3542 1.3772 2.6532 1.4223 2.8199 2.9792 2.1873 3.3396 1.9788 3.2063 3.6439 2.3135 3.1041 2.3609 1.8125 1.9305 2.6267 3.1569 1.0665 1.6684 1.1979 1.4143 1.3146 1.4086 1.2460 1.3037 1.3149 1.6622 1.4574 1.3496 1.8698 1.5161 1.9636 1.2818 1.8562 2.7371 3.3175 4.4073 1.0815 1.0837 1.0985 1.0527 1.1654 1.2365 1.9943 1.3222 2.6905 5.0106 6.5964 6.7646 6.3515 5.8470 1.0710 1.0696 1.0687 1.0669 1.0666 1.0291 1.0863 1.0899 1.0891 1.0962 1.0980 1.0931 1.1061 1.1019 1.0890 1.0907 1.0922 1.0904 1.0958 1.0998 0.0016 0.0045 0.0039 0.0085 0.0083 0.0109 0.0193 0.0386 0.0514 0.0643 0.0714 0.0485 0.0745 0.1051 0.1125 0.0883 0.2069 0.2037 0.2558 0.1464 0.4133 0.4044 0.1780 0.3104 0.5291 0.9530 0.5127 0.4754 0.5150 0.6744 1.2420 0.7369 0.7741 1.0577 1.5619 1.9072 1.4551 2.1372 1.3784 1.6163 1.3488 0.6200 1.2272 1.8874 1.4994 0.6025 0.6605 0.5911 2.1962 0.6335 1.2263 0.7028 0.8683 0.9418 0.7702 0.7913 1.5397 0.8383 1.6847 1.8346 1.3580 2.0930 1.2955 2.1833 2.5214 1.6426 2.2500 1.7306 1.3513 1.4594 2.0445 2.5877 0.8916 1.4247 1.0290 1.2799 1.2355 1.3544 1.2216 1.3142 1.3641 1.7535 1.5492 1.4459 2.0128 1.6500 2.1642 1.4225 2.0857 3.1656 3.9308 5.3023 1.3322 1.3409 1.3650 1.3112 1.4590 1.5569 2.5324 1.6835 3.4453 6.5866 9.1576 9.6961 9.5182 8.9494 5.0704 5.1318 5.1907 5.4863 5.5194 5.4805 5.7978 5.8525 5.9262 6.1410 6.1709 6.1876 6.3542 6.3746 6.3076 6.3627 6.3841 6.4334 6.4709 6.6110 3.1830 0.5552 0.0808 0.4387 0.8508 1.0602 5.3899 0.5342 3.4763 1.6067 0.6855 0.2420 1.8451 0.9440 0.3386 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