Gaussian 09 GINC-KIMIK2070 CBGUSER 000202209 EM64L-G09RevD.01 11-Dec-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 364.3561999999997 0 1 AuxInfo=1/0/N:17,18,9,10,23,24,25,26,19,20,21,22,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:50SSO1O1NNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s7;s8;;;s3s5s11;s4s6s12;s1s11;s2s12;s9;s10;s11;s12;s15;s16;s19;s20;s21s23;s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12617.inp" -scrdir="/scratch/" chk=000202209.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 000202209 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 32 32 16 16 14 14 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 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 15 16 13 14 7 13 35 8 14 36 9 27 28 10 29 30 17 31 32 18 33 34 13 15 19 14 16 20 21 22 37 38 39 40 41 42 23 43 24 44 25 45 26 46 25 47 26 48 49 50 2.3764 1.8481 1.8437 1.2869 1.2736 1.4757 1.3735 1.0201 1.4762 1.3749 1.0241 1.5475 1.1072 1.1034 1.5415 1.1054 1.1101 1.5434 1.1086 1.106 1.5461 1.1074 1.1076 1.4909 1.4409 1.4228 1.5195 1.4297 1.4207 1.4159 1.4205 1.1058 1.1065 1.1043 1.1041 1.107 1.105 1.4046 1.0969 1.4089 1.0948 1.4068 1.0954 1.4095 1.0944 1.4149 1.0945 1.4138 1.0954 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 1 7 7 13 8 8 14 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 17 17 31 8 8 8 18 18 33 13 13 15 14 14 16 3 3 5 4 4 6 1 1 11 2 2 12 9 9 9 37 37 38 10 10 10 40 40 41 11 11 23 12 12 24 15 15 25 16 16 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 16 13 35 35 14 36 36 9 27 28 27 28 28 10 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 15 19 19 16 20 20 5 11 11 6 12 12 11 21 21 12 22 22 37 38 39 38 39 39 40 41 42 41 42 42 23 43 43 24 44 44 25 45 45 26 46 46 25 47 47 26 48 48 23 49 49 24 50 50 102.032 101.9269 122.2639 118.1095 119.2887 120.9396 119.1572 119.8878 113.0717 108.6076 107.0486 110.1453 109.6604 108.1488 112.3359 107.4604 109.5657 111.0672 109.7184 106.5015 111.529 109.6493 108.5962 109.8456 110.1131 106.993 114.0958 107.2385 109.3892 109.1378 110.018 106.6644 119.2689 121.9013 118.8202 126.424 115.0333 118.4396 120.465 120.1239 119.4106 122.1015 120.1671 117.6055 120.4739 120.4816 119.0246 123.2259 116.7911 119.6768 111.0245 111.391 110.9958 107.8287 107.7252 107.7112 112.4633 110.678 110.6352 108.3331 106.4817 108.0579 121.533 120.1225 118.3201 121.4997 117.8063 120.6869 120.9406 118.7491 120.3058 120.9572 118.8775 120.1597 119.1867 120.2652 120.5429 119.7848 119.9156 120.297 120.493 119.3315 120.1709 119.6035 119.8817 120.5073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 15 2 2 1 1 13 13 13 35 35 35 7 7 35 35 14 14 14 36 36 36 8 8 36 36 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 15 15 19 19 13 13 19 19 13 13 15 15 16 16 20 20 14 14 20 20 14 14 16 16 1 1 11 11 2 2 12 12 11 11 43 43 12 12 44 44 15 15 45 45 16 16 46 46 19 19 47 47 20 20 48 48 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 15 15 16 16 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 15 15 15 15 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 16 11 21 12 22 9 27 28 9 27 28 3 11 3 11 10 29 30 10 29 30 4 12 4 12 17 31 32 17 31 32 17 31 32 18 33 34 18 33 34 18 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 5 3 5 1 21 1 21 23 43 23 43 4 6 4 6 2 22 2 22 24 44 24 44 25 45 25 45 26 46 26 46 25 47 25 47 26 48 26 48 23 49 23 49 24 50 24 50 21 49 21 49 22 50 22 50 -87.1904 170.0244 -11.6176 -87.4279 98.9603 -97.2654 140.1596 23.6069 76.0076 -46.5674 -163.1201 -0.6647 179.0933 -173.8611 5.8969 161.6534 39.1993 -76.1285 -16.9169 -139.3711 105.3011 4.6116 -179.4642 -176.8284 -0.9042 179.9896 -58.1151 58.4719 -58.2961 63.5993 -179.8137 60.6108 -177.4939 -60.9069 67.1051 -171.911 -56.6013 -172.5046 -51.5206 63.7891 -55.0264 65.9576 -178.7327 -60.1759 60.0117 -179.969 178.0422 -61.7702 58.2492 60.4576 -179.3548 -59.3355 -68.6824 52.6402 172.387 171.3951 -67.2823 52.4645 54.6843 176.0069 -64.2463 8.3706 -171.3883 -170.4907 9.7505 -0.6842 -179.0659 178.2124 -0.1693 179.3408 1.1677 0.4746 -177.6985 -128.3635 55.6299 47.8609 -128.1457 4.3444 177.7803 -171.7649 1.6709 -178.8278 0.2095 -2.2824 176.7549 -178.5892 0.6358 -0.2077 179.0174 173.8218 -5.3247 -0.0285 -179.175 -0.3946 -179.5706 177.8103 -1.3657 1.2155 -179.3752 -177.7942 1.615 0.2938 179.5164 -178.9192 0.3034 -1.0691 179.9231 178.0665 -0.9413 0.0069 -179.2092 179.1805 -0.0356 0.4851 179.4866 -178.9219 0.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 300 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 18510 LenP2D= 53873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.75D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00173 0.00217 0.00233 0.00310 0.00424 0.00701 0.00897 0.01027 0.01103 0.01217 0.01295 0.01561 0.01681 0.01768 0.01822 0.01880 0.01894 0.01918 0.01921 0.01934 0.01947 0.01954 0.01957 0.01979 0.01989 0.02059 0.02087 0.02416 0.02998 0.03360 0.03484 0.03653 0.04021 0.04219 0.04268 0.04669 0.04765 0.04809 0.05079 0.05318 0.05348 0.05384 0.05440 0.05493 0.06548 0.07261 0.08077 0.08393 0.09413 0.09497 0.11968 0.12017 0.12390 0.12644 0.12888 0.14866 0.15675 0.15757 0.15886 0.15927 0.15989 0.15996 0.16001 0.16002 0.16004 0.16011 0.16021 0.16043 0.16051 0.16127 0.16245 0.20031 0.21284 0.21829 0.21915 0.22008 0.22047 0.22160 0.22384 0.22520 0.22716 0.23071 0.23420 0.24077 0.24334 0.24593 0.24712 0.24982 0.25545 0.25925 0.26943 0.27935 0.28164 0.28353 0.28419 0.30293 0.30670 0.31974 0.32626 0.32753 0.32811 0.32894 0.32917 0.32965 0.32992 0.33059 0.33097 0.33194 0.33227 0.33305 0.33350 0.33600 0.34025 0.34184 0.34192 0.34196 0.34253 0.34270 0.34307 0.34354 0.34821 0.34972 0.35240 0.37647 0.39481 0.39786 0.41779 0.42161 0.42809 0.42968 0.43384 0.43672 0.43941 0.43986 0.44316 0.44624 0.46478 0.50165 0.53024 0.72990 0.73959 0.79022 1.03348 RFO step: Lambda=-4.11095713D-08. 1 2 0.00097868 0.00000057 0.00000030 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D117 4.49662 3.48341 3.48732 2.43675 2.40864 2.78999 2.59873 1.92793 2.78345 2.59813 1.94023 2.92551 2.09098 2.08593 2.91931 2.09696 2.08779 2.91622 2.09416 2.08977 2.91759 2.09283 2.09588 2.81622 2.70309 2.68624 2.87271 2.69990 2.68429 2.67345 2.68687 2.09000 2.09113 2.08702 2.08908 2.09011 2.09042 2.65826 2.07256 2.66310 2.06872 2.66206 2.06964 2.66394 2.06810 2.67535 2.06845 2.67181 2.06993 2.07007 2.06994 1.80186 1.81809 2.12467 2.06681 2.08203 2.14661 2.05044 2.08338 1.97365 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0.00002 -0.00002 -0.00025 0.00005 0.00003 -0.00005 0.00039 0.00034 0.00035 -0.00029 -0.00034 -0.00033 0.00011 0.00027 0.00080 0.00095 0.00007 0.00011 -0.00003 -0.00031 -0.00027 -0.00041 -0.00009 0.00004 0.00028 0.00041 -0.00020 -0.00014 -0.00011 -0.00014 -0.00008 -0.00005 -0.00015 -0.00009 -0.00006 -0.00005 -0.00004 -0.00004 -0.00007 -0.00005 -0.00005 0.00003 0.00005 0.00005 0.00016 0.00018 0.00016 0.00009 0.00010 0.00008 0.00008 0.00009 0.00007 0.00010 0.00010 0.00017 0.00009 0.00009 0.00016 0.00007 0.00007 0.00014 0.00016 0.00001 0.00031 0.00016 0.00028 -0.00001 0.00013 -0.00016 -0.00010 0.00002 0.00006 0.00018 0.00003 -0.00009 0.00009 -0.00004 0.00019 0.00028 0.00013 0.00022 -0.00018 -0.00014 -0.00012 -0.00009 -0.00015 -0.00023 0.00015 0.00007 -0.00008 -0.00004 -0.00016 -0.00013 0.00006 0.00005 -0.00005 -0.00007 -0.00004 0.00007 -0.00007 0.00004 -0.00003 -0.00011 0.00005 -0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00008 0.00000 -0.00007 0.00001 0.00010 0.00008 -0.00001 -0.00003 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0.00008 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00012 -0.00011 0.00035 0.00012 -0.00003 0.00099 0.00095 0.00098 0.00040 0.00036 0.00038 0.00020 0.00038 0.00080 0.00098 -0.00024 -0.00016 -0.00036 -0.00072 -0.00063 -0.00084 0.00011 0.00022 0.00059 0.00070 -0.00037 -0.00032 -0.00029 -0.00033 -0.00028 -0.00026 -0.00036 -0.00031 -0.00028 -0.00031 -0.00035 -0.00038 -0.00039 -0.00043 -0.00046 -0.00027 -0.00031 -0.00034 -0.00030 -0.00027 -0.00029 -0.00032 -0.00029 -0.00031 -0.00037 -0.00034 -0.00036 -0.00054 -0.00051 -0.00041 -0.00048 -0.00045 -0.00035 -0.00053 -0.00050 -0.00040 -0.00030 -0.00048 -0.00011 -0.00029 0.00049 0.00004 0.00031 -0.00015 -0.00018 -0.00010 0.00001 0.00010 -0.00034 -0.00044 -0.00032 -0.00043 0.00002 0.00016 0.00000 0.00015 -0.00013 -0.00006 -0.00011 -0.00005 -0.00029 -0.00039 0.00018 0.00008 0.00008 0.00003 -0.00007 -0.00011 0.00009 0.00003 0.00001 -0.00006 -0.00001 0.00006 -0.00008 0.00000 -0.00008 -0.00012 0.00003 -0.00002 -0.00006 -0.00003 -0.00001 0.00002 -0.00006 -0.00001 0.00001 0.00005 0.00010 0.00007 0.00003 0.00000 4.49640 3.48351 3.48746 2.43670 2.40869 2.78999 2.59875 1.92792 2.78350 2.59800 1.94021 2.92550 2.09098 2.08594 2.91939 2.09693 2.08775 2.91620 2.09417 2.08977 2.91758 2.09283 2.09586 2.81623 2.70308 2.68629 2.87272 2.69987 2.68433 2.67344 2.68689 2.08999 2.09113 2.08703 2.08905 2.09012 2.09039 2.65823 2.07254 2.66307 2.06873 2.66205 2.06964 2.66394 2.06809 2.67534 2.06845 2.67181 2.06993 2.07007 2.06994 1.80175 1.81801 2.12447 2.06684 2.08211 2.14657 2.05042 2.08347 1.97375 1.89108 1.87314 1.92538 1.90965 1.88835 1.94443 1.91421 1.87217 1.91714 1.94403 1.86985 1.94622 1.91264 1.89360 1.91992 1.92034 1.86935 1.97749 1.87977 1.91229 1.91592 1.91593 1.85838 2.05827 2.14575 2.07886 2.21418 2.00180 2.06639 2.10788 2.09078 2.08444 2.14852 2.09977 2.03156 2.07516 2.12216 2.08549 2.16965 2.01792 2.08731 1.93733 1.94480 1.93699 1.88159 1.88050 1.87995 1.93844 1.93729 1.93800 1.87744 1.88569 1.88461 2.11393 2.09525 2.07327 2.12326 2.04991 2.10984 2.10327 2.07501 2.10483 2.11351 2.07307 2.09637 2.08214 2.09855 2.10238 2.08947 2.09313 2.10056 2.10260 2.08404 2.09644 2.08576 2.09223 2.10507 -1.34712 2.86644 -0.30500 -1.41165 1.86912 -1.54386 2.59923 0.56384 1.44697 -0.69312 -2.72851 -0.01087 3.11674 -3.00041 0.12720 -2.56168 1.59515 -0.42992 0.65972 -1.46664 2.79148 0.07783 3.13188 3.13817 -0.09097 3.12031 -1.03289 1.00268 -1.04199 1.08799 3.12357 1.03348 -3.11973 -1.08416 1.14317 -3.01751 -1.00286 -3.01536 -0.89285 1.12180 -0.94653 1.17598 -3.09256 -1.04960 1.04776 -3.14037 3.10781 -1.07802 1.01704 1.05241 -3.13342 -1.03837 -1.03378 1.05408 -3.13251 -3.13590 -1.04804 1.04856 1.11024 -3.08510 -0.98850 0.23517 -2.89257 -2.88005 0.27539 -0.01625 -3.12864 3.10001 -0.01238 3.12851 0.02888 0.01359 -3.08604 -2.36865 0.85789 0.72861 -2.32804 0.13378 3.13101 -2.96203 0.03520 -3.13973 -0.01770 -0.03845 3.08358 -3.10840 0.02039 0.00318 3.13197 2.99942 -0.11863 -0.01001 -3.12806 -0.00535 -3.13037 3.09480 -0.03022 0.01559 -3.13316 -3.10578 0.02866 0.00519 3.13042 -3.12338 0.00186 -0.01336 -3.13876 3.10438 -0.02101 -0.00414 -3.12926 3.12084 -0.00428 0.01072 3.13600 -3.12368 0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.003565 0.000979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.434737e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 15 16 13 14 7 13 35 8 14 36 9 27 28 10 29 30 17 31 32 18 33 34 13 15 19 14 16 20 21 22 37 38 39 40 41 42 23 43 24 44 25 45 26 46 25 47 26 48 49 50 2.3795 1.8433 1.8454 1.2895 1.2746 1.4764 1.3752 1.0202 1.4729 1.3749 1.0267 1.5481 1.1065 1.1038 1.5448 1.1097 1.1048 1.5432 1.1082 1.1059 1.5439 1.1075 1.1091 1.4903 1.4304 1.4215 1.5202 1.4287 1.4205 1.4147 1.4218 1.106 1.1066 1.1044 1.1055 1.106 1.1062 1.4067 1.0968 1.4092 1.0947 1.4087 1.0952 1.4097 1.0944 1.4157 1.0946 1.4139 1.0954 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 1 7 7 13 8 8 14 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 17 17 31 8 8 8 18 18 33 13 13 15 14 14 16 3 3 5 4 4 6 1 1 11 2 2 12 9 9 9 37 37 38 10 10 10 40 40 41 11 11 23 12 12 24 15 15 25 16 16 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 16 13 35 35 14 36 36 9 27 28 27 28 28 10 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 15 19 19 16 20 20 5 11 11 6 12 12 11 21 21 12 22 22 37 38 39 38 39 39 40 41 42 41 42 42 23 43 43 24 44 44 25 45 45 26 46 46 25 47 47 26 48 48 23 49 49 24 50 50 103.2388 104.1687 121.7346 118.4196 119.2913 122.9919 117.4814 119.369 113.0819 108.3517 107.325 110.3164 109.4173 108.1943 111.4091 109.6783 107.2651 109.846 111.3909 107.1251 111.5101 109.5862 108.4973 110.0012 110.0296 107.1034 113.3031 107.7046 109.5681 109.7743 109.7697 106.4769 117.9294 122.942 119.112 126.8589 114.6958 118.3987 120.7758 119.7961 119.4231 123.1041 120.3114 116.3932 118.897 121.5923 119.4882 124.3074 115.623 119.5929 111.001 111.4273 110.9836 107.8066 107.7439 107.7139 111.0666 110.999 111.0368 107.5668 108.0481 107.9768 121.1186 120.0487 118.7902 121.6509 117.4587 120.8807 120.5091 118.8876 120.5992 121.0946 118.778 120.1135 119.2976 120.2376 120.4579 119.7189 119.9269 120.3529 120.4697 119.4066 120.1171 119.5061 119.8765 120.6108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 15 2 2 1 1 13 13 13 35 35 35 7 7 35 35 14 14 14 36 36 36 8 8 36 36 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 15 15 19 19 13 13 19 19 13 13 15 15 16 16 20 20 14 14 20 20 14 14 16 16 1 1 11 11 2 2 12 12 11 11 43 43 12 12 44 44 15 15 45 45 16 16 46 46 19 19 47 47 20 20 48 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 15 15 16 16 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 15 15 15 15 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 16 11 21 12 22 9 27 28 9 27 28 3 11 3 11 10 29 30 10 29 30 4 12 4 12 17 31 32 17 31 32 17 31 32 18 33 34 18 33 34 18 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 5 3 5 1 21 1 21 23 43 23 43 4 6 4 6 2 22 2 22 24 44 24 44 25 45 25 45 26 46 26 46 25 47 25 47 26 48 26 48 23 49 23 49 24 50 24 50 21 49 21 49 22 50 22 -77.1772 164.2411 -17.4953 -80.8884 107.0944 -88.5132 148.8706 32.2498 82.8827 -39.7335 -156.3542 -0.6338 178.5545 -171.9568 7.2315 -146.7597 91.4043 -24.612 37.8403 -83.9956 159.9881 4.4531 179.4308 179.7701 -5.2523 178.8017 -59.1621 57.4661 -59.6826 62.3537 178.9819 59.2343 -178.7295 -62.1013 65.5162 -172.8706 -57.4377 -172.7451 -51.1318 64.301 -54.2168 67.3964 -177.1708 -60.1207 60.0475 -179.9136 178.0829 -61.749 58.29 60.3196 -179.5122 -59.4733 -59.2004 60.4232 -179.4562 -179.6464 -60.0228 60.0978 63.6421 -176.7343 -56.6138 13.4915 -165.7049 -165.0085 15.7951 -0.9593 -179.2601 177.5999 -0.7009 179.2609 1.6604 0.7778 -176.8228 -135.6943 49.1787 41.7649 -133.3622 7.6637 179.3841 -169.712 2.0084 -179.8859 -1.0105 -2.1969 176.6786 -178.0816 1.1906 0.172 179.4441 171.8496 -6.7992 -0.5696 -179.2184 -0.3117 -179.3585 177.3184 -1.7284 0.8938 -179.5207 -177.9435 1.642 0.3016 179.367 -178.9581 0.1074 -0.7621 -179.8357 177.8688 -1.2048 -0.2338 -179.2926 178.8108 -0.248 0.6088 179.6755 -178.9749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.3561999999997 AuxInfo=1/0/N:17,18,9,10,23,24,25,26,19,20,21,22,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:50SSO1O1NNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s7;s8;;;s3s5s11;s4s6s12;s1s11;s2s12;s9;s10;s11;s12;s15;s16;s19;s20;s21s23;s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376356 0.000000 2.595870 4.963465 0.000000 5.451655 4.341696 7.276536 0.000000 4.482140 6.711186 2.309752 9.248692 0.000000 3.543613 3.414249 5.043165 2.318074 7.110933 0.000000 5.343865 7.666984 2.817206 9.696640 1.475709 7.480001 0.000000 4.477130 4.550244 5.615283 2.818503 7.796395 1.476231 7.944520 0.000000 5.966388 8.164009 3.627929 9.630087 2.522348 7.526980 1.547480 8.009915 0.000000 4.218155 4.914390 4.867767 4.306101 7.108340 2.506995 7.117417 1.541480 7.360425 0.000000 2.862297 4.698931 2.409292 8.022035 2.474027 6.123578 3.854492 7.089031 4.697907 6.665025 0.000000 4.038549 2.886527 6.019254 2.424017 7.675925 2.476989 8.386150 3.857505 8.352141 4.953090 6.176273 0.000000 3.120846 5.363364 1.286851 8.089569 1.373546 5.969298 2.495677 6.719224 3.423518 6.092136 1.490940 6.519578 0.000000 4.244732 3.359047 6.072880 1.273572 8.005562 1.374914 8.511858 2.481272 8.492785 3.779239 6.756461 1.519507 6.838503 0.000000 1.848143 3.300566 2.850105 6.937450 3.771183 5.211008 5.020940 6.272742 5.766419 6.024945 1.440874 5.078494 2.529747 5.700856 0.000000 3.295006 1.843672 5.540730 3.627523 7.073795 3.202911 7.988390 4.622937 8.151498 5.406175 5.237847 1.429748 5.853401 2.633052 4.009697 0.000000 7.131038 9.351923 4.718790 10.404491 3.879508 8.296588 2.555302 8.549705 1.543366 7.791896 6.132304 9.399062 4.760090 9.353282 7.151412 9.351055 0.000000 4.187544 5.503358 4.011997 5.217125 6.073597 3.135336 5.868329 2.590899 5.983041 1.546137 6.114496 5.426372 5.260269 4.493169 5.791589 5.829954 6.298372 0.000000 4.177118 5.708657 3.700542 9.229533 2.924482 7.446915 4.397502 8.475437 5.241510 8.085810 1.422766 7.220425 2.547382 7.967716 2.465129 6.169370 6.719291 7.520802 0.000000 5.260979 4.179187 7.014325 2.930650 8.444751 3.561484 9.130090 4.833363 8.891290 6.060431 7.057426 1.420685 7.408467 2.480759 6.075475 2.448917 9.920772 6.407126 7.980757 0.000000 2.841695 3.272488 4.261977 7.307131 4.932636 5.929565 6.284283 7.100520 7.016140 7.028933 2.461830 5.285187 3.821742 6.140977 1.415908 3.979143 8.454649 6.995522 2.813727 6.199000 0.000000 4.096734 2.788907 6.160375 4.792458 7.306084 4.549076 8.365612 5.999013 8.482737 6.762297 5.334949 2.464390 6.188624 3.904722 4.198595 1.420532 9.796079 7.046521 5.977482 2.809913 3.813408 0.000000 4.700542 5.690029 4.871848 9.500267 4.327307 7.956952 5.801119 9.094618 6.591581 8.849580 2.467307 7.359975 3.839355 8.279082 2.852728 6.145305 8.090483 8.473513 1.404631 8.067580 2.449668 5.712248 0.000000 5.790264 4.673813 7.503074 4.293700 8.630078 4.804584 9.450395 6.157063 9.184931 7.287456 7.122462 2.468792 7.666523 3.805843 6.196171 2.838685 10.329376 7.520917 7.827093 1.408884 6.091485 2.440092 7.738998 0.000000 4.159451 4.615629 5.088253 8.611327 5.155812 7.279581 6.610023 8.474049 7.367839 8.375214 2.838796 6.474059 4.329555 7.448312 2.456026 5.149531 8.864320 8.235685 2.431696 7.231713 1.406781 4.682211 1.414866 6.904967 0.000000 5.295135 4.121251 7.113605 5.068660 8.087124 5.207526 9.083975 6.653541 8.984499 7.591876 6.321358 2.853628 7.098725 4.367042 5.354892 2.462581 10.265449 7.802375 6.867203 2.441841 5.008080 1.409456 6.598040 1.413775 5.690536 0.000000 6.260572 8.593991 3.742207 10.775357 2.108626 8.541432 1.107196 8.963012 2.191061 8.054602 4.524998 9.455182 3.299494 9.588652 5.793672 9.000011 2.792673 6.806233 4.818676 10.210464 6.980547 9.332759 6.200099 10.493040 7.153686 10.069960 0.000000 4.986595 7.352089 2.394648 9.229236 2.085672 6.949467 1.103413 7.250477 2.182013 6.285182 4.047519 8.142538 2.574813 8.087440 5.005287 7.814530 2.802212 5.033507 4.850815 8.994724 6.355392 8.369764 6.234827 9.468959 6.873545 9.173142 1.790107 0.000000 5.051770 4.677462 6.478766 2.563006 8.708684 2.092911 8.924588 1.105355 9.064451 2.196119 7.809669 4.093504 7.564530 2.626667 6.859318 4.861489 9.623916 3.542308 9.175335 5.078095 7.539785 6.264145 9.683963 6.429678 8.938532 6.937448 9.926544 8.209641 0.000000 5.319006 5.475445 6.175158 3.006050 8.242558 2.123485 8.254164 1.110101 8.125965 2.182474 7.760753 4.282768 7.278197 2.901855 7.050380 5.265531 8.532203 2.807450 9.139864 4.987869 7.928162 6.570272 9.821381 6.344569 9.269062 7.032646 9.285467 7.581732 1.775163 0.000000 6.516899 8.622846 4.331977 10.221890 2.771024 8.209660 2.185700 8.823640 1.108557 8.282794 4.881489 8.757297 3.835876 9.062949 6.048736 8.491211 2.184614 6.947738 5.153702 9.184007 7.169504 8.644654 6.434603 9.315972 7.335135 9.048304 2.550013 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6.681718 3.504598 6.264467 2.853530 5.232211 2.197924 7.233218 5.330958 6.341660 4.235794 7.127044 6.315861 5.317555 1.106036 8.452533 5.769147 8.257843 7.450925 9.420831 6.990632 9.325748 7.748874 7.227313 6.089679 3.825506 2.639021 5.742966 4.265729 2.536917 3.109448 7.389229 3.914899 5.102016 6.405045 4.892196 1.784240 0.000000 5.454967 6.907531 4.386863 5.655777 5.235724 4.075742 4.606158 3.538658 3.582951 2.198530 6.245344 6.014173 5.114435 5.135241 6.444894 6.685215 3.586709 1.106204 7.412287 6.619852 7.728007 7.754351 8.547234 7.693816 8.678644 8.207912 5.518917 4.419275 4.365631 3.838467 4.246740 2.713652 2.538054 2.516733 5.989064 4.049807 3.336451 4.683147 3.320987 1.789848 1.789477 0.000000 5.013047 6.758535 4.052961 9.605480 2.668118 7.599714 4.053737 8.390920 5.019968 7.820012 2.187431 7.795162 2.797535 8.348195 3.455862 7.016619 6.430404 7.772614 1.096753 8.485308 3.914414 6.988043 2.160478 8.460921 3.423991 7.736292 4.241795 4.620636 8.760777 9.327548 4.875580 5.185627 8.631934 6.909984 2.051457 6.591791 6.838990 6.605984 7.189483 7.132409 8.805998 7.603604 0.000000 6.029685 5.046635 7.420213 2.577102 8.532887 3.748602 9.047224 4.807705 8.351506 5.770677 7.572419 2.156430 7.737613 2.593038 6.784993 3.427166 9.267493 5.489068 8.486008 1.094719 7.036246 3.900864 8.686371 2.183578 8.002450 3.440349 10.084199 9.178053 5.530180 4.550748 8.400523 7.313991 6.668421 6.225239 8.861455 4.197262 9.404432 10.291096 9.014661 4.753734 5.379371 6.470425 9.255450 0.000000 2.973108 2.677304 4.870637 6.823221 5.873411 5.475914 7.146248 6.666157 7.696028 7.079873 3.445173 4.758876 4.669075 5.654061 2.167481 3.401762 9.100352 7.603266 3.913563 5.691374 1.095208 3.250681 3.447048 5.604957 2.180503 4.518788 7.947454 7.168942 6.711734 7.523570 7.886508 7.091140 8.002286 6.401898 6.029967 4.666092 9.151968 9.788152 9.625718 6.914640 8.438824 8.114353 5.009332 6.720278 0.000000 4.277570 2.839648 6.356027 5.766288 7.316856 5.237702 8.493522 6.663945 8.621651 7.414624 5.160626 3.448440 6.221670 4.801428 3.979318 2.171981 10.010941 7.695961 5.622496 3.900877 3.207508 1.094390 5.110926 3.433384 3.919710 2.175541 9.389644 8.644337 6.899571 7.220748 8.657291 7.843284 8.431495 7.077591 7.413153 4.747324 10.166984 10.819405 10.284321 6.853086 8.279753 8.421957 6.662749 4.994546 2.521080 0.000000 5.781632 6.775701 5.827112 10.211062 5.023780 8.517025 6.472247 9.577603 7.310606 9.360250 3.453477 8.046207 4.730029 8.955471 3.939303 6.978500 8.790210 9.409284 2.174315 8.615378 3.444388 6.506789 1.094576 8.240207 2.184816 7.196072 6.726943 6.967701 9.878199 10.483539 7.084031 7.292036 10.273754 8.506551 4.458272 7.531947 9.198190 9.035749 9.462972 8.630403 10.382372 9.465090 2.486318 9.553274 4.353615 5.870224 0.000000 6.951835 5.764967 8.456725 4.926581 9.156015 5.700528 9.951509 6.994932 9.375997 7.829961 7.871236 3.457592 8.419422 4.650062 7.100111 3.935713 10.516890 7.464754 8.418265 2.173942 6.922140 3.435415 8.269598 1.095361 7.534821 2.182660 10.892097 10.282583 7.669327 6.935380 9.184256 8.472033 8.834233 8.055132 9.224102 5.793966 10.844674 11.428494 10.326803 6.529857 7.522491 8.311886 9.203457 2.517750 6.592116 4.344287 8.934373 0.000000 5.019174 5.147975 6.131047 9.016848 6.243211 7.653648 7.700041 8.870116 8.400341 9.059761 3.929559 6.751144 5.418830 7.825660 3.438534 5.453801 9.906564 9.341122 3.430713 7.370851 2.167896 4.803734 2.181878 6.907950 1.095432 5.652735 8.242936 7.976986 9.034936 9.728367 8.338051 8.059097 10.014739 8.303944 6.001365 6.769154 10.159683 10.387335 10.496978 8.542604 10.230176 9.677680 4.329840 8.422422 2.504081 3.910977 2.520237 7.688627 0.000000 6.255027 4.941146 7.998707 6.141287 8.598776 6.261844 9.692719 7.721771 9.490037 8.495017 6.806494 3.951001 7.749954 5.464207 5.921773 3.454196 10.847076 8.386149 7.094864 3.438667 5.294811 2.173806 6.585115 2.185415 5.666517 1.095366 10.564352 10.037225 8.207092 7.995635 9.295263 8.699746 9.559727 8.396862 8.545111 5.999800 11.178404 11.663441 10.901557 7.407090 8.747463 9.146097 7.981992 4.354573 4.879022 2.504486 7.142773 2.525141 5.563002 0.000000 0.1926868 0.1386330 0.0970643 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= 304 305 305 305 305 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 18915 LenP2D= 55457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.00D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 307 308 308 308 308 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1830.53533456444 -1829.83469205706 0.700642507378 -1830.68906656200 -0.854374504943 -1828.96270794226 1.726358619746 -1831.04192102478 -2.079213082527 -1831.01312703186 0.028793992920 -1831.06152321713 -0.048396185269 -1831.11568755948 -0.054164342348 -1831.11663264487 -0.000945085385 -1831.11695442237 -0.000321777509 -1831.11700553750 -0.000051115126 -1831.11700933658 -0.000003799084 -1831.11691250082 0.000096835769 -1831.11692062252 -0.000008121700 -1831.11691478660 0.000005835915 -1831.11692123863 -0.000006452028 -1831.11692155589 -0.000000317265 -1831.11692155896 -0.000000003070 -1831.11692155925 -0.000000000282 -1831.11692155921 0.000000000039 -1831.11692155924 -0.000000000030 -1831.11692156 21 1.823568662925e+03 -9.478297015302e+03 3.235223670821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. -2.94593997e+00 2.19659019e+00 -8.67540015e-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 45 46 47 48 49 50 16 16 8 8 7 7 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 1 1 1 -0.001438881 0.003340001 -0.002226415 0.002929127 0.001742297 -0.001188292 0.002802388 -0.003622861 0.002295219 0.001171496 -0.000482493 0.001146371 -0.002457609 0.002660219 -0.000907168 -0.001513975 -0.000171196 -0.000738026 -0.000137582 -0.000252287 0.000256517 0.000114538 0.000075868 -0.000023661 0.000044009 -0.000091568 -0.000034111 -0.000453072 -0.000049318 0.000315479 0.001240641 -0.003677051 0.003207590 -0.001449558 -0.000479871 -0.000843331 0.004550055 -0.002731971 0.001236080 -0.000854345 -0.000111722 -0.000092494 -0.002773873 0.003625594 -0.002438056 0.001824853 0.000927080 0.000425411 -0.000029754 -0.000028626 0.000063292 0.000218878 -0.000091725 -0.000730884 0.000820859 -0.000435623 0.000002073 0.000268356 -0.000233249 -0.000450080 -0.000398561 0.000414986 -0.000589561 -0.000190083 -0.000192319 -0.000157803 -0.000864204 -0.000538372 0.000725505 -0.000109982 0.000151851 0.000301193 -0.001186941 0.000236301 0.000095831 -0.000351143 -0.000018040 0.000217861 -0.000095335 0.000096056 0.000016691 -0.000083620 -0.000022913 0.000051027 0.000022898 0.000065680 -0.000147535 0.000026756 -0.000185873 0.000243762 -0.000023409 0.000005106 0.000021142 -0.000017846 -0.000021093 -0.000028474 -0.000007802 0.000068093 0.000188174 0.000006561 -0.000051378 -0.000182503 0.000438083 0.000369622 -0.000381193 -0.000226661 -0.000456627 -0.000097145 -0.000007656 0.000011177 -0.000041706 0.000006285 0.000012680 -0.000024654 0.000031765 0.000061521 -0.000000055 -0.000845926 0.000276994 0.000742422 -0.000332429 -0.000042182 -0.000171652 0.000033443 0.000041996 0.000026459 -0.000036844 -0.000355467 0.000109205 -0.000040602 -0.000056168 -0.000065721 -0.000532000 0.000169425 -0.000203284 0.000074598 0.000148970 0.000087724 -0.000109110 -0.000028517 0.000053233 0.000012910 -0.000000521 -0.000043567 -0.000082843 -0.000048636 0.000045094 0.000013147 -0.000023851 -0.000065986 0.004550055 0.001085044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1831.11913045834 -1831.11914500884 -0.000014550503 -1831.11914489674 0.000000112098 -1831.11914504891 -0.000000152166 -1831.11914507565 -0.000000026742 -1831.11914507915 -0.000000003494 -1831.11914507970 -0.000000000550 -1831.11914507967 0.000000000030 -1831.11914507967 -0.000000000007 -1831.11914508 9 1.823602647857e+03 -9.571975765820e+03 3.281956998950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.010921 0.023351 0.033064 0.061129 0.084276 0.087835 0.093120 0.094940 0.099899 0.101939 0.106262 0.112795 0.116633 0.120234 0.126213 0.127231 0.129583 0.132959 0.135002 0.143712 0.144515 0.151291 0.157035 0.162291 0.167086 0.171868 0.171981 0.179540 0.184931 0.188907 0.189054 0.196491 0.201210 0.204778 0.208012 0.213289 0.215337 0.222755 0.223653 0.231573 0.239939 0.241443 0.242792 0.245994 0.256363 0.261156 0.266178 0.269696 0.273951 0.275160 0.281078 0.285061 0.292519 0.296168 0.299954 0.304077 0.309944 0.312496 0.319780 0.322657 0.334071 0.336848 0.340204 0.342208 0.350356 0.351080 0.352599 0.360046 0.363833 0.364230 0.370560 0.378821 0.380627 0.383303 0.389135 0.390780 0.393576 0.396897 0.400216 0.403003 0.406500 0.413286 0.415072 0.419328 0.424995 0.432415 0.435594 0.447313 0.452415 0.455093 0.460798 0.476100 0.481726 0.485432 0.491508 0.497580 0.502854 0.511552 0.518734 0.533959 0.537762 0.540858 0.558023 0.569506 0.584885 0.596045 0.597718 0.604851 0.613558 0.622369 0.628993 0.632171 0.657141 0.667006 0.673317 0.676612 0.698329 0.706748 0.714844 0.718626 0.742092 0.748541 0.762140 0.786759 0.790129 0.807547 0.820356 0.843383 0.844923 0.858786 0.860070 0.876055 0.880851 0.891439 0.904312 0.924243 0.924874 0.936190 0.943515 0.944520 0.946772 0.964402 0.974987 0.984915 0.991087 1.007825 1.009659 1.021977 1.024693 1.036509 1.039840 1.056950 1.079451 1.098809 1.099951 1.118916 1.122490 1.132036 1.143722 1.153041 1.167057 1.173960 1.178462 1.184397 1.198036 1.215183 1.228932 1.233648 1.253541 1.267662 1.288570 1.315475 1.326879 1.356690 1.444273 1.459255 1.480132 1.497448 1.713215 1.719343 5.119104 5.144385 5.192596 5.213371 5.220531 5.274154 7.453589 7.510363 22.263809 22.285823 22.493683 22.494356 22.516177 22.519193 22.550209 22.564515 22.584577 22.589200 22.595503 22.619482 22.644460 22.655325 22.660623 22.664295 22.669607 22.682994 22.766051 22.778699 31.478676 31.508253 41.544317 41.580072 191.703653 191.754817 121.096153 121.096220 29.117494 29.117825 22.045476 22.045090 15.956127 15.956563 15.954796 15.958967 15.953379 15.955742 15.954689 15.955749 15.955627 15.953896 15.954352 15.954788 15.958947 15.955719 15.955751 15.954332 15.958286 15.957744 15.958399 15.957811 18.397190 18.395111 17.457632 17.463297 17.476885 17.455596 17.461647 17.475551 2.427860 2.432703 2.114249 2.103256 1.542822 1.532130 1.834645 1.495164 1.665378 1.575694 1.618858 1.563190 1.936431 1.623100 1.813862 1.773248 1.602081 1.551853 1.552203 1.526326 1.393218 1.606885 1.418003 1.540108 1.415686 1.313265 1.293636 1.464142 1.360730 1.301810 1.344339 1.132243 1.284596 1.299324 1.369940 1.079834 1.507379 1.483068 1.516513 1.125427 1.169417 1.636113 1.186082 1.285220 1.277685 1.328012 1.397175 1.603392 1.448138 1.441950 1.488106 1.230642 1.662308 1.674355 1.098680 1.584493 1.248225 1.393790 1.159127 1.472371 1.485693 1.548768 1.884573 1.301449 1.986993 1.837517 1.860011 2.028836 2.324172 2.479732 1.730467 1.484393 1.634753 1.607703 1.877734 2.142795 2.187243 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2.421635 2.287887 2.562420 2.730542 2.470198 2.422778 2.515115 2.469405 2.418189 2.625708 2.551448 2.499726 2.669107 2.519169 2.724032 2.695344 2.572895 2.791346 2.958521 3.041239 2.747655 2.815217 2.949315 2.850272 2.979411 2.870126 2.850265 2.948092 2.982088 2.919631 2.982862 2.937632 2.902399 2.972101 2.972667 2.929059 2.600366 2.875279 2.897528 2.721294 2.641780 2.658880 2.719195 2.646064 2.712517 2.752435 2.644167 2.704666 2.793935 2.831116 2.840802 2.825526 2.798028 2.757348 2.861087 2.829206 2.857192 3.092413 2.728395 3.278204 2.808179 2.791074 3.524562 2.992126 2.983316 3.379702 5.163575 5.152647 13.852086 13.887299 13.831323 13.873531 13.844712 13.844136 29.764458 29.758825 57.410077 57.409910 57.408073 57.411890 57.410918 57.409343 57.404309 57.405140 57.402582 57.397902 57.398679 57.397143 57.375586 57.394213 57.387929 57.382967 57.395671 57.396953 57.383184 57.383062 80.073036 80.074173 105.843699 105.844563 495.262296 495.338443 1.823602647857D+03 PT43657.100S 2017-12-12T02:34:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S S O O N N 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 H H H 0.084272 0.023478 -0.284364 -0.276030 -0.382169 -0.365398 -0.345242 -0.304867 -0.341638 -0.403097 0.354208 0.319550 0.206809 0.135658 -0.357522 -0.384677 -0.677073 -0.675191 -0.327772 -0.351783 -0.148427 -0.153201 -0.258111 -0.224481 -0.251372 -0.239044 0.211834 0.250186 0.249028 0.214855 0.188710 0.231688 0.202516 0.221295 0.301402 0.333487 0.220178 0.206552 0.224612 0.231849 0.204178 0.220513 0.197938 0.268585 0.265132 0.241388 0.234847 0.234983 0.238225 0.233503 0.00000 -14.00768 -10.02409 -9.98687 -9.96242 -9.94835 -9.94693 -9.94686 -9.93850 -9.93150 -9.92880 -9.92714 -9.92583 -9.91808 -9.91657 -9.91636 -9.91546 -9.91138 -9.90795 -9.89576 -9.88908 -9.87679 -7.71675 -7.69365 -5.74031 -5.73603 -5.72595 -5.71721 -5.71317 -5.70222 -0.97017 -0.92703 -0.86621 -0.82726 -0.80837 -0.78983 -0.73323 -0.72882 -0.71053 -0.70555 -0.70048 -0.68621 -0.66185 -0.64190 -0.62202 -0.61267 -0.59003 -0.56448 -0.56130 -0.55288 -0.54562 -0.53775 -0.52491 -0.51826 -0.50297 -0.47214 -0.45770 -0.44367 -0.43278 -0.42717 -0.42303 -0.42178 -0.40909 -0.40675 -0.40419 -0.40031 -0.39073 -0.38828 -0.38339 -0.37670 -0.37021 -0.36158 -0.35297 -0.35109 -0.34558 -0.34222 -0.33848 -0.33341 -0.33106 -0.33020 -0.32001 -0.31653 -0.31413 -0.30528 -0.30151 -0.29749 -0.29379 -0.29070 -0.28422 -0.27126 -0.25353 -0.24668 -0.23696 -0.23454 -0.21779 -0.21581 -0.20373 -0.19522 -0.18603 -0.10973 -0.09212 -0.05900 -0.05626 -0.04113 -0.00788 0.00259 0.01092 0.02335 0.03306 0.06113 0.08428 0.08783 0.09312 0.09494 0.09990 0.10194 0.10626 0.11280 0.11663 0.12023 0.12621 0.12723 0.12958 0.13296 0.13500 0.14371 0.14451 0.15129 0.15704 0.16229 0.16709 0.17187 0.17198 0.17954 0.18493 0.18891 0.18905 0.19649 0.20121 0.20478 0.20801 0.21329 0.21534 0.22275 0.22365 0.23157 0.23994 0.24144 0.24279 0.24599 0.25636 0.26116 0.26618 0.26970 0.27395 0.27516 0.28108 0.28506 0.29252 0.29617 0.29995 0.30408 0.30994 0.31250 0.31978 0.32266 0.33407 0.33685 0.34020 0.34221 0.35036 0.35108 0.35260 0.36005 0.36383 0.36423 0.37056 0.37882 0.38063 0.38330 0.38914 0.39078 0.39358 0.39690 0.40022 0.40300 0.40650 0.41329 0.41507 0.41933 0.42500 0.43241 0.43559 0.44731 0.45241 0.45509 0.46080 0.47610 0.48173 0.48543 0.49151 0.49758 0.50285 0.51155 0.51873 0.53396 0.53776 0.54086 0.55802 0.56951 0.58488 0.59605 0.59772 0.60485 0.61356 0.62237 0.62899 0.63217 0.65714 0.66701 0.67332 0.67661 0.69833 0.70675 0.71484 0.71863 0.74209 0.74854 0.76214 0.78676 0.79013 0.80755 0.82036 0.84338 0.84492 0.85879 0.86007 0.87606 0.88085 0.89144 0.90431 0.92424 0.92487 0.93619 0.94352 0.94452 0.94677 0.96440 0.97499 0.98491 0.99109 1.00782 1.00966 1.02198 1.02469 1.03651 1.03984 1.05695 1.07945 1.09881 1.09995 1.11892 1.12249 1.13204 1.14372 1.15304 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6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74124 1.22702 0.98207 1.00379 1.11177 0.93231 1.79325 1.80285 1.79298 0.21159 0.21087 0.21315 0.63175 0.74343 0.60281 0.46340 0.78617 0.66295 0.74114 1.22719 0.97995 1.00633 1.08316 0.94010 1.80901 1.79279 1.79029 0.20969 0.21297 0.21273 0.82824 0.60714 0.58280 0.91905 0.58962 0.44089 1.13256 0.85912 0.97291 0.88484 1.04492 1.17855 1.13579 0.26785 0.39485 0.41451 1.13252 0.85920 0.97135 0.86575 1.05585 1.04376 1.27551 0.24407 0.39273 0.44185 1.15914 0.83116 0.82336 0.71349 1.03982 1.00625 1.06655 0.26378 0.17850 0.29536 1.15919 0.83112 0.82766 0.71265 0.99139 1.15149 0.96337 0.17365 0.47423 0.07779 1.17434 0.81427 0.73470 0.62799 0.88438 0.90623 0.83847 0.13560 0.12081 0.11304 1.17432 0.81430 0.73309 0.61941 0.86818 0.93188 0.83486 0.12300 0.15646 0.06620 1.17430 0.81427 0.72648 0.60689 0.88147 0.88719 0.88604 0.10594 0.12205 0.13949 1.17429 0.81427 0.72308 0.62948 0.92512 0.85181 0.88102 0.20137 0.05286 0.14490 1.17432 0.81386 0.75031 0.46889 0.90465 0.85458 0.85628 -0.22101 -0.01733 0.06703 1.17440 0.81383 0.75650 0.47711 0.86954 0.82569 0.88992 -0.08109 -0.00098 -0.04663 1.17450 0.81394 0.78962 0.23618 0.83990 0.83274 0.82708 0.07689 0.06764 0.12638 1.17450 0.81398 0.78666 0.26956 0.88033 0.75017 0.86644 0.06830 0.18813 0.06586 1.17446 0.81381 0.73930 0.72233 0.83861 0.85085 0.86678 0.01067 0.15136 0.18680 1.17446 0.81385 0.73735 0.67617 0.89531 0.82260 0.83634 0.14009 0.12321 0.17060 1.17425 0.81440 0.72422 0.68661 0.90416 0.91043 0.89005 0.19515 0.20944 0.17223 1.17426 0.81439 0.72541 0.67931 0.92023 0.86709 0.91351 0.23072 0.13724 0.21038 1.17438 0.81402 0.75185 0.54905 0.90149 0.85248 0.85793 0.04167 0.21159 0.18610 1.17441 0.81399 0.75693 0.55561 0.92244 0.81462 0.86699 0.17508 0.21150 0.05998 1.17438 0.81405 0.75581 0.51685 0.90027 0.86548 0.85047 -0.05727 0.20175 0.13667 1.17443 0.81402 0.76010 0.50439 0.89709 0.82646 0.87475 0.15315 0.19131 -0.03624 1.17439 0.81415 0.75404 0.52772 0.92776 0.84444 0.83939 0.16050 0.10222 0.10635 1.17442 0.81414 0.75727 0.52720 0.88677 0.81966 0.89630 0.00791 0.18793 0.15450 1.17443 0.81412 0.75886 0.52897 0.90704 0.84294 0.84763 0.04907 0.12983 0.18777 1.17442 0.81414 0.75740 0.52278 0.89976 0.81457 0.88973 0.10260 0.13645 0.12659 0.51423 0.27393 0.50867 0.24469 0.51351 0.25818 0.50855 0.25185 0.51370 0.29401 0.51280 0.24329 0.51321 0.28402 0.51125 0.25856 0.49675 0.19631 0.48603 0.18812 0.50963 0.27107 0.51051 0.28259 0.51005 0.26438 0.51001 0.27130 0.51029 0.27564 0.51199 0.27707 0.51751 0.27243 0.51089 0.21591 0.50828 0.22812 0.51461 0.24653 0.51493 0.24937 0.51513 0.25011 0.51476 0.24673 0.51520 0.25139 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S S O O N N 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 H H H 0.086606 0.026922 -0.285896 -0.282582 -0.377407 -0.362521 -0.349813 -0.321687 -0.344105 -0.398199 0.348425 0.321713 0.215133 0.136091 -0.354970 -0.389977 -0.680918 -0.672549 -0.340564 -0.351543 -0.158458 -0.159453 -0.250980 -0.226092 -0.240674 -0.238435 0.211846 0.246638 0.228315 0.239598 0.192284 0.243914 0.202778 0.230195 0.306940 0.325846 0.219299 0.206900 0.225566 0.218693 0.214069 0.210948 0.210058 0.273205 0.263600 0.238864 0.235704 0.234758 0.238511 0.233408 0.00000 -3.11005527e+00 2.20819398e+00 -7.55404128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9050 5.6127 -1.9200 9.8832 -168.2500 -167.6256 -156.8561 3.9547 -13.1191 -7.7356 -4.0061 -3.3817 7.3878 3.9547 -13.1191 -7.7356 -272.0390 168.5589 -12.9143 -60.4307 90.1814 -91.4116 -69.3232 94.4046 -50.6483 63.2906 -6302.2702 -3446.4045 -5800.2227 92.0849 -976.9513 -31.1260 1342.0927 -625.8218 1388.1163 -1593.8504 -2134.4596 -1569.1850 465.8878 -211.5024 52.1575 0 -1831.1191451 6.838E-9 1.547E-5 -2.9784351,-2.5142382,5.4926733,2.9401859,-9.7536981,-5.751221 C01 [X(C20H24N2O2S2)] -3.1100553 2.208194 -0.7554041 @ 0.000023097 -0.000005845 0.000028491 -0.000024053 -0.000009394 -0.000034982 -0.000029989 0.000017670 0.000013826 0.000022044 0.000001036 -0.000000587 -0.000038480 0.000000794 -0.000016516 0.000006043 -0.000023761 0.000059720 0.000004455 -0.000003987 0.000016436 0.000039724 -0.000036703 0.000014533 -0.000002774 0.000002998 -0.000006711 -0.000020710 0.000016631 -0.000021668 0.000023544 -0.000005140 -0.000005072 0.000000211 -0.000018856 -0.000020066 0.000037189 -0.000004723 -0.000003537 -0.000035182 0.000026908 -0.000070035 -0.000035608 -0.000023925 -0.000021237 0.000034140 0.000026704 0.000026307 -0.000001130 -0.000007612 -0.000004278 0.000011154 0.000017867 -0.000000747 -0.000017224 0.000005130 0.000013259 -0.000016693 0.000002722 0.000030394 0.000017365 0.000006686 0.000012305 -0.000004356 -0.000008790 -0.000000915 0.000002419 -0.000002570 -0.000006430 0.000014073 -0.000000665 -0.000005415 0.000003074 0.000001428 0.000009105 0.000002345 0.000003871 -0.000000890 -0.000006714 0.000003698 0.000000716 -0.000002898 -0.000002367 0.000004341 -0.000012385 0.000008562 -0.000009693 -0.000010838 0.000010941 -0.000010644 -0.000003574 0.000001652 0.000002458 0.000003400 -0.000003635 -0.000000115 -0.000002411 -0.000001875 -0.000000378 0.000006046 -0.000003822 0.000001476 0.000011421 0.000010178 0.000008836 0.000007011 0.000012703 -0.000003041 -0.000007214 0.000001747 0.000001725 -0.000003140 0.000002679 -0.000000851 -0.000006172 0.000001458 0.000002381 -0.000002858 -0.000004896 -0.000013027 -0.000000348 -0.000003670 -0.000003713 -0.000009412 -0.000003294 0.000006311 0.000000212 -0.000002186 0.000009653 0.000008942 -0.000003691 -0.000012828 0.000000317 -0.000001160 0.000002749 0.000003823 0.000002027 0.000000772 0.000000985 0.000000990 0.000007551 0.000005521 -0.000000367 -0.000002201 0.000001722 -0.000002035 0.000002394 0.000003887 -0.000002111 -0.000000162 364.3561999999997 AuxInfo=1/0/N:17,18,9,10,23,24,25,26,19,20,21,22,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:50SSO1O1NNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s7;s8;;;s3s5s11;s4s6s12;s1s11;s2s12;s9;s10;s11;s12;s15;s16;s19;s20;s21s23;s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000202209 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.3561999999997 0 1 AuxInfo=1/0/N:17,18,9,10,23,24,25,26,19,20,21,22,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:50SSO1O1NNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s7;s8;;;s3s5s11;s4s6s12;s1s11;s2s12;s9;s10;s11;s12;s15;s16;s19;s20;s21s23;s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14993.inp" -scrdir="/scratch/" chk=000202209-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 000202209 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 32 32 16 16 14 14 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 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000057 0.091377 0.024496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.884329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2635.2968963506 324 744 324 103 103 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.3561999999997 AuxInfo=1/0/N:17,18,9,10,23,24,25,26,19,20,21,22,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:50SSO1O1NNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s7;s8;;;s3s5s11;s4s6s12;s1s11;s2s12;s9;s10;s11;s12;s15;s16;s19;s20;s21s23;s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379507 0.000000 2.494255 4.852465 0.000000 5.343594 4.439999 6.791292 0.000000 4.379869 6.592815 2.317022 8.463043 0.000000 3.309347 3.373070 4.480956 2.330036 6.272086 0.000000 5.213435 7.494578 2.815464 8.776228 1.476400 6.576159 0.000000 4.131572 4.524213 4.789916 2.879327 6.690671 1.472936 6.694846 0.000000 5.621480 7.709093 3.483555 8.211213 2.523599 6.195578 1.548111 6.255421 0.000000 4.266282 5.375046 4.052095 4.248049 5.761777 2.493438 5.498989 1.544832 4.986544 0.000000 2.827068 4.690418 2.406969 7.606257 2.475007 5.557077 3.851901 6.380391 4.640669 5.999456 0.000000 4.038120 2.901537 5.816218 2.427210 7.213558 2.461578 7.889642 3.857814 7.526655 4.879609 5.899896 0.000000 3.033886 5.277960 1.289475 7.510521 1.375190 5.288455 2.491335 5.815480 3.344717 5.114071 1.490280 6.194353 0.000000 4.134945 3.399609 5.651180 1.274598 7.302847 1.374872 7.725715 2.503044 7.274460 3.732501 6.340722 1.520173 6.306821 0.000000 1.843341 3.327003 2.818640 6.711357 3.742693 4.809688 4.982172 5.787412 5.604412 5.748462 1.430412 4.909405 2.502785 5.443697 0.000000 3.349225 1.845409 5.461724 3.666220 6.842117 3.148520 7.733048 4.583951 7.634979 5.488581 5.119820 1.428725 5.704616 2.637766 3.947213 0.000000 6.796971 8.885548 4.591654 8.918071 3.880225 6.989470 2.555399 6.746455 1.543197 5.302408 6.081565 8.592124 4.694497 8.124381 7.000935 8.848481 0.000000 4.995981 6.137964 4.462291 4.551556 5.622973 3.087563 5.249773 2.580168 4.339133 1.543920 6.194000 5.051604 5.255005 4.079365 6.153345 5.830719 4.591563 0.000000 4.150726 5.733759 3.699689 8.808331 2.957151 6.864712 4.429419 7.757283 5.303831 7.362117 1.421499 6.914548 2.558428 7.538078 2.458706 6.039394 6.773740 7.429873 0.000000 5.305659 4.185767 6.889250 2.891118 8.000643 3.576231 8.667779 4.860701 8.131964 5.814594 6.793508 1.420464 7.124698 2.476489 5.921038 2.447327 9.186335 5.670447 7.656118 0.000000 2.851612 3.359496 4.227689 7.220183 4.921976 5.630341 6.262320 6.766424 6.888534 6.943835 2.457599 5.153793 3.804274 5.984915 1.414729 3.927139 8.331962 7.348660 2.818449 6.047280 0.000000 4.238322 2.774257 6.260567 4.823698 7.292776 4.501921 8.346965 5.961027 8.289413 6.777767 5.375175 2.463578 6.233814 3.908163 4.251228 1.421830 9.614822 6.962541 5.994098 2.806824 3.810704 0.000000 4.687419 5.753646 4.860010 9.198367 4.358146 7.459609 5.832772 8.508369 6.645418 8.324606 2.462980 7.089150 3.844673 7.934987 2.844824 6.027189 8.139756 8.442157 1.406689 7.753372 2.451801 5.693394 0.000000 5.904629 4.671602 7.533613 4.267858 8.385982 4.809586 9.215078 6.172505 8.745571 7.039289 6.986545 2.470739 7.551747 3.804326 6.127238 2.840431 9.921758 6.825394 7.620231 1.409250 5.974019 2.439168 7.498503 0.000000 4.162932 4.710794 5.063681 8.467585 5.167029 6.912831 6.616415 8.064531 7.332336 8.134076 2.834180 6.284052 4.323666 7.232125 2.451410 5.067331 8.829399 8.398314 2.435595 6.996044 1.408699 4.647734 1.415731 6.701117 0.000000 5.452127 4.110071 7.249512 5.074245 8.050223 5.186809 9.060677 6.641079 8.815486 7.459852 6.330611 2.855668 7.140504 4.369260 5.381827 2.465591 10.120178 7.401439 6.825475 2.441419 4.956424 1.409695 6.498294 1.413864 5.577026 0.000000 6.201079 8.499857 3.796765 9.876562 2.105421 7.682601 1.106500 7.778603 2.193286 6.541073 4.545574 8.954223 3.326663 8.825956 5.800051 8.757426 2.806174 6.249982 4.848824 9.698753 7.001380 9.299002 6.237435 10.185685 7.185713 9.991878 0.000000 4.952898 7.294950 2.462309 8.594736 2.090170 6.329158 1.103828 6.272744 2.179744 5.035487 4.066861 7.898839 2.605127 7.578432 5.020207 7.744772 2.787628 5.051707 4.856018 8.811248 6.370451 8.501328 6.241359 9.477296 6.884923 9.330276 1.790393 0.000000 4.180440 4.442152 5.031778 3.330165 7.137524 2.121712 7.167645 1.109662 6.921305 2.186733 6.676484 4.356743 6.157756 3.035769 5.974655 4.884763 7.387118 3.528326 8.083013 5.499132 6.905783 6.303064 8.789255 6.785298 8.262125 7.129984 8.233893 6.610580 0.000000 5.149525 5.264167 5.816163 2.472657 7.597397 2.087129 7.533533 1.104812 6.923868 2.202752 7.354451 4.081852 6.795036 2.594333 6.756405 5.066612 7.301351 2.812342 8.702103 4.843581 7.673800 6.408074 9.427325 6.230220 8.959742 6.906021 8.606068 7.160029 1.781559 0.000000 6.134659 8.102896 4.182705 8.592441 2.779039 6.701851 2.185160 6.927347 1.108180 5.762079 4.824516 7.729665 3.755375 7.645330 5.866480 7.832713 2.186183 4.932456 5.254979 8.174737 7.030025 8.325623 6.528586 8.645907 7.312795 8.713298 2.543386 3.094429 7.678720 7.536097 0.000000 4.865316 6.829313 3.013082 7.106737 2.748062 5.115016 2.169300 5.203266 1.105858 3.998789 4.359485 6.494961 3.117418 6.184889 5.084750 6.690140 2.184809 3.326590 5.241183 7.120208 6.389127 7.430170 6.512796 7.816249 7.001129 7.956382 3.092798 2.509240 5.922176 5.858703 1.780959 0.000000 5.115939 6.233195 4.724630 4.914579 6.435956 3.423102 5.981520 2.157220 5.490993 1.107479 6.858357 5.856733 5.865559 4.594410 6.652516 6.483488 5.526177 2.183380 8.227641 6.789751 7.876025 7.809890 9.239931 8.059724 9.076956 8.511911 6.952856 5.382018 2.433226 2.560537 6.359780 4.615834 0.000000 3.479955 4.983281 3.010883 4.852123 4.868214 2.729812 4.681881 2.182726 4.434180 1.109094 5.086805 5.015074 4.150234 4.094118 4.909513 5.341081 4.908595 2.184526 6.465536 6.080977 6.178571 6.580173 7.471191 7.188165 7.340194 7.405234 5.733591 4.141204 2.548227 3.110743 5.282317 3.508789 1.775771 0.000000 4.997638 7.067497 3.223829 9.055716 1.020217 6.953190 2.157388 7.498176 3.019246 6.629352 2.641703 7.619135 2.074806 7.874600 4.026924 7.184893 4.400459 6.367797 2.620537 8.289421 5.002623 7.449193 3.965630 8.517383 4.978456 8.112342 2.407555 2.982416 7.994876 8.372549 2.900812 3.373775 7.356267 5.782398 0.000000 2.368540 2.906517 3.576485 3.237217 5.361587 1.026724 5.796628 2.149287 5.568491 2.670642 4.532467 2.598472 4.316410 2.080633 3.808345 2.865956 6.515585 3.233649 5.848198 3.802032 4.708715 4.145468 6.468532 4.838687 5.974895 4.978364 6.898049 5.587002 2.665807 2.987082 6.062542 4.530954 3.691219 2.494400 6.025772 0.000000 6.629713 8.744638 4.418560 8.747474 4.189041 6.771331 2.818666 6.335812 2.197268 4.825608 6.256567 8.617469 4.792602 7.997034 7.062880 8.881480 1.105980 4.362132 7.097274 9.335634 8.448630 9.773596 8.474423 10.182050 9.068770 10.383556 3.170708 2.597271 6.858107 6.917844 3.110562 2.541221 4.870898 4.409868 4.892842 6.348658 0.000000 7.617060 9.781705 5.288033 10.008642 4.208056 8.051290 2.824837 7.826495 2.203103 6.375047 6.592073 9.598197 5.231639 9.188893 7.650314 9.784655 1.106576 5.697392 7.108950 10.180548 8.948989 10.484267 8.489143 10.849645 9.316096 10.990082 2.622974 3.158081 8.432193 8.400333 2.557848 3.113233 6.556677 5.927907 4.578360 7.531068 1.787799 0.000000 7.309021 9.236145 5.310244 8.759407 4.708144 7.032447 3.519906 6.749078 2.195860 5.329501 6.770631 8.593860 5.449452 8.076027 7.600688 9.012973 1.104405 4.356174 7.484941 9.053943 8.906617 9.785306 8.805242 9.818846 9.439598 10.162049 3.820505 3.801196 7.495982 7.149452 2.527991 2.534751 5.537433 5.158077 5.163475 6.683897 1.785332 1.785472 0.000000 4.563569 5.619707 4.218192 4.277244 5.209064 2.784297 5.071205 2.844858 4.143277 2.198371 5.580732 4.331111 4.810945 3.629859 5.523069 5.087122 4.715968 1.105495 6.748699 4.852209 6.639269 6.101070 7.685569 5.905043 7.629367 6.459877 6.099014 5.062999 3.880726 3.141571 4.547596 3.062821 3.108739 2.561908 5.840916 2.775820 4.711232 5.803889 4.499555 0.000000 5.918379 6.782047 5.561757 4.403378 6.681718 3.504598 6.264467 2.853530 5.232211 2.197924 7.233218 5.330959 6.341660 4.235795 7.127044 6.315861 5.317555 1.106037 8.452534 5.769147 8.257843 7.450926 9.420832 6.990633 9.325749 7.748875 7.227313 6.089679 3.825506 2.639021 5.742967 4.265729 2.536917 3.109448 7.389230 3.914900 5.102015 6.405045 4.892196 1.784241 0.000000 5.454967 6.907531 4.386864 5.655777 5.235724 4.075742 4.606159 3.538658 3.582951 2.198530 6.245344 6.014174 5.114435 5.135241 6.444895 6.685215 3.586709 1.106204 7.412287 6.619852 7.728007 7.754352 8.547235 7.693816 8.678644 8.207912 5.518917 4.419274 4.365632 3.838468 4.246740 2.713652 2.538054 2.516733 5.989065 4.049807 3.336451 4.683146 3.320987 1.789848 1.789477 0.000000 5.013047 6.758536 4.052961 9.605480 2.668119 7.599714 4.053736 8.390920 5.019968 7.820011 2.187431 7.795162 2.797535 8.348195 3.455862 7.016619 6.430404 7.772614 1.096753 8.485307 3.914415 6.988042 2.160478 8.460920 3.423990 7.736291 4.241796 4.620636 8.760777 9.327548 4.875579 5.185627 8.631934 6.909983 2.051457 6.591791 6.838990 6.605984 7.189483 7.132408 8.805999 7.603604 0.000000 6.029685 5.046635 7.420213 2.577103 8.532887 3.748602 9.047223 4.807705 8.351506 5.770677 7.572418 2.156430 7.737613 2.593038 6.784993 3.427166 9.267493 5.489068 8.486008 1.094719 7.036246 3.900865 8.686371 2.183578 8.002451 3.440349 10.084198 9.178053 5.530180 4.550748 8.400523 7.313990 6.668421 6.225239 8.861455 4.197262 9.404431 10.291096 9.014660 4.753734 5.379371 6.470425 9.255450 0.000000 2.973109 2.677304 4.870638 6.823222 5.873411 5.475914 7.146247 6.666157 7.696028 7.079873 3.445173 4.758877 4.669075 5.654061 2.167480 3.401762 9.100353 7.603266 3.913563 5.691374 1.095208 3.250681 3.447048 5.604958 2.180504 4.518787 7.947454 7.168942 6.711734 7.523571 7.886508 7.091140 8.002286 6.401898 6.029967 4.666092 9.151968 9.788152 9.625718 6.914640 8.438824 8.114354 5.009332 6.720279 0.000000 4.277569 2.839648 6.356027 5.766289 7.316856 5.237702 8.493521 6.663945 8.621650 7.414624 5.160625 3.448441 6.221670 4.801428 3.979317 2.171981 10.010941 7.695961 5.622495 3.900877 3.207507 1.094390 5.110925 3.433385 3.919709 2.175541 9.389643 8.644337 6.899571 7.220749 8.657291 7.843284 8.431496 7.077591 7.413153 4.747323 10.166984 10.819404 10.284321 6.853086 8.279753 8.421957 6.662748 4.994547 2.521080 0.000000 5.781632 6.775701 5.827111 10.211062 5.023779 8.517025 6.472246 9.577602 7.310605 9.360249 3.453477 8.046207 4.730029 8.955471 3.939303 6.978499 8.790210 9.409284 2.174314 8.615377 3.444388 6.506789 1.094575 8.240206 2.184815 7.196071 6.726943 6.967701 9.878199 10.483538 7.084030 7.292036 10.273754 8.506550 4.458272 7.531947 9.198189 9.035748 9.462971 8.630402 10.382372 9.465089 2.486318 9.553273 4.353615 5.870224 0.000000 6.951835 5.764967 8.456725 4.926581 9.156015 5.700528 9.951508 6.994931 9.375997 7.829960 7.871236 3.457591 8.419422 4.650062 7.100111 3.935712 10.516890 7.464753 8.418264 2.173942 6.922139 3.435415 8.269598 1.095360 7.534821 2.182661 10.892097 10.282583 7.669326 6.935379 9.184256 8.472033 8.834233 8.055131 9.224102 5.793965 10.844673 11.428493 10.326802 6.529856 7.522491 8.311885 9.203457 2.517749 6.592116 4.344287 8.934373 0.000000 5.019174 5.147975 6.131048 9.016849 6.243212 7.653648 7.700041 8.870115 8.400341 9.059761 3.929560 6.751144 5.418830 7.825660 3.438534 5.453801 9.906565 9.341122 3.430713 7.370851 2.167896 4.803733 2.181878 6.907950 1.095433 5.652735 8.242937 7.976986 9.034936 9.728367 8.338051 8.059098 10.014739 8.303944 6.001365 6.769154 10.159683 10.387335 10.496978 8.542604 10.230177 9.677681 4.329840 8.422422 2.504081 3.910976 2.520238 7.688626 0.000000 6.255027 4.941147 7.998708 6.141288 8.598777 6.261845 9.692719 7.721771 9.490037 8.495018 6.806494 3.951001 7.749955 5.464207 5.921773 3.454196 10.847077 8.386150 7.094864 3.438668 5.294811 2.173806 6.585115 2.185415 5.666517 1.095366 10.564352 10.037226 8.207093 7.995636 9.295263 8.699747 9.559728 8.396862 8.545112 5.999801 11.178405 11.663441 10.901558 7.407090 8.747465 9.146098 7.981992 4.354574 4.879023 2.504487 7.142773 2.525141 5.563002 0.000000 C20H24N2O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.3561999999997 AuxInfo=1/0/N:17,18,9,10,23,24,25,26,19,20,21,22,7,8,11,12,15,16,13,14,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:50SSO1O1NNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s6;s7;s8;;;s3s5s11;s4s6s12;s1s11;s2s12;s9;s10;s11;s12;s15;s16;s19;s20;s21s23;s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1926868 0.1386330 0.0970643 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= 22578 NPrTT= 112244 LenC2= 18915 LenP2D= 55457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.00D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 307 308 308 308 308 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1830.54097212665 -1829.85807142789 0.682900698760 -1830.67728655216 -0.819215124274 -1828.88611553998 1.791171012181 -1831.03382958621 -2.147714046236 -1830.99999374969 0.033835836529 -1831.04837147826 -0.048377728574 -1831.11765161458 -0.069280136320 -1831.11844507901 -0.000793464427 -1831.11892120898 -0.000476129972 -1831.11897503264 -0.000053823665 -1831.11897965811 -0.000004625469 -1831.11903021101 -0.000050552892 -1831.11903835722 -0.000008146211 -1831.11903222511 0.000006132104 -1831.11903910420 -0.000006879082 -1831.11903942444 -0.000000320244 -1831.11903942832 -0.000000003882 -1831.11903942852 -0.000000000203 -1831.11903942875 -0.000000000229 -1831.11903942870 0.000000000049 -1831.11903943 21 1.823603077662e+03 -9.571976232856e+03 3.281957219415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 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= 720000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.08D+03 2.25D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 5.36D+02 5.11D+00. 150 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 2.08D+00 1.33D-01. 150 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.40D-03 2.36D-03. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.61D-07 3.69D-05. 12 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.61D-11 3.04D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 3.83D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 714 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.594 -0.073 317.346 -12.357 20.663 214.412 736.060 -11.691 592.005 -20.250 74.111 437.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10807.500S 2017-12-12T03:20:01.000+01:00 -88.11895 -88.09435 -18.76567 -18.71475 -14.05031 -14.00766 -10.02409 -9.98686 -9.96243 -9.94835 -9.94695 -9.94683 -9.93850 -9.93150 -9.92880 -9.92713 -9.92583 -9.91808 -9.91656 -9.91636 -9.91546 -9.91138 -9.90795 -9.89576 -9.88906 -9.87678 -7.71676 -7.69364 -5.74031 -5.73603 -5.72596 -5.71719 -5.71315 -5.70220 -0.97017 -0.92702 -0.86621 -0.82725 -0.80837 -0.78983 -0.73323 -0.72882 -0.71053 -0.70555 -0.70048 -0.68621 -0.66185 -0.64190 -0.62202 -0.61266 -0.59004 -0.56448 -0.56130 -0.55288 -0.54562 -0.53775 -0.52490 -0.51826 -0.50297 -0.47214 -0.45769 -0.44367 -0.43278 -0.42717 -0.42302 -0.42177 -0.40910 -0.40675 -0.40419 -0.40030 -0.39073 -0.38828 -0.38339 -0.37670 -0.37021 -0.36158 -0.35297 -0.35109 -0.34557 -0.34222 -0.33848 -0.33341 -0.33106 -0.33020 -0.32000 -0.31653 -0.31413 -0.30528 -0.30151 -0.29749 -0.29378 -0.29069 -0.28421 -0.27127 -0.25353 -0.24669 -0.23696 -0.23454 -0.21779 -0.21580 -0.20372 -0.19522 -0.18603 -0.10974 -0.09212 -0.05901 -0.05626 -0.04113 -0.00788 0.00257 0.01091 0.02336 0.03306 0.06112 0.08427 0.08783 0.09312 0.09494 0.09990 0.10195 0.10627 0.11280 0.11664 0.12024 0.12622 0.12724 0.12958 0.13296 0.13501 0.14372 0.14452 0.15129 0.15704 0.16229 0.16709 0.17188 0.17198 0.17954 0.18493 0.18892 0.18907 0.19650 0.20120 0.20478 0.20809 0.21329 0.21535 0.22275 0.22368 0.23157 0.23991 0.24143 0.24281 0.24599 0.25640 0.26115 0.26622 0.26971 0.27394 0.27517 0.28112 0.28506 0.29256 0.29617 0.29996 0.30412 0.30994 0.31251 0.31980 0.32270 0.33408 0.33684 0.34020 0.34224 0.35035 0.35108 0.35261 0.36002 0.36384 0.36424 0.37056 0.37884 0.38064 0.38331 0.38915 0.39078 0.39359 0.39692 0.40024 0.40301 0.40652 0.41330 0.41508 0.41935 0.42500 0.43241 0.43560 0.44734 0.45239 0.45512 0.46082 0.47611 0.48177 0.48545 0.49155 0.49762 0.50287 0.51154 0.51876 0.53394 0.53778 0.54083 0.55804 0.56950 0.58489 0.59606 0.59769 0.60487 0.61354 0.62239 0.62896 0.63218 0.65715 0.66699 0.67328 0.67662 0.69839 0.70676 0.71482 0.71864 0.74212 0.74855 0.76212 0.78674 0.79011 0.80755 0.82035 0.84336 0.84490 0.85878 0.86006 0.87605 0.88085 0.89146 0.90429 0.92425 0.92487 0.93618 0.94355 0.94452 0.94677 0.96440 0.97498 0.98487 0.99112 1.00783 1.00973 1.02198 1.02469 1.03653 1.03984 1.05695 1.07945 1.09879 1.09997 1.11892 1.12244 1.13203 1.14372 1.15306 1.16703 1.17394 1.17847 1.18442 1.19803 1.21518 1.22899 1.23367 1.25353 1.26765 1.28858 1.31548 1.32689 1.35671 1.44428 1.45924 1.48014 1.49747 1.71320 1.71933 5.11914 5.14440 5.19263 5.21339 5.22052 5.27417 7.45361 7.51038 22.26381 22.28583 22.49368 22.49436 22.51619 22.51920 22.55021 22.56451 22.58457 22.58920 22.59551 22.61949 22.64446 22.65532 22.66063 22.66430 22.66960 22.68300 22.76605 22.77870 31.47868 31.50827 41.54430 41.58007 191.70367 191.75481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S S O O N N 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 H H H 0.086418 0.026837 -0.285828 -0.282602 -0.377315 -0.362641 -0.349817 -0.321780 -0.344179 -0.398026 0.348400 0.321688 0.214971 0.136373 -0.354935 -0.389448 -0.680853 -0.672577 -0.340317 -0.351542 -0.158587 -0.159715 -0.251023 -0.226115 -0.240617 -0.238392 0.211847 0.246650 0.228310 0.239602 0.192293 0.243930 0.202732 0.230175 0.306913 0.325810 0.219277 0.206883 0.225566 0.218659 0.214067 0.210949 0.210008 0.273169 0.263567 0.238849 0.235729 0.234784 0.238470 0.233386 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O N N C C C C C C C C C C C C C C C C C C C C 0.086418 0.026837 -0.285828 -0.282602 -0.070403 -0.036831 0.108679 0.146132 0.092044 0.034881 0.348400 0.321688 0.214971 0.136373 -0.354935 -0.389448 -0.029128 -0.028902 -0.130308 -0.078373 0.104979 0.079134 -0.015294 0.008669 -0.002147 -0.005006 0.00000 2.87746196e+00 1.81821553e+00 1.87987372e+00 3.66593613e+02 -7.28149423e-02 3.17345800e+02 -1.23571025e+01 2.06629994e+01 2.14412184e+02 -9.7510 -5.6384 -5.1408 0.0010 0.0013 0.0014 12.3064 20.2111 25.3674 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3781 19.9473 25.2474 32.3440 35.0913 48.8959 55.2281 58.2131 70.1665 82.0335 87.9142 103.9192 114.1846 128.1398 137.1161 157.4571 178.2541 195.1481 212.3326 220.1359 227.5161 241.6784 248.2725 280.2377 284.4118 296.6190 307.2369 324.5446 331.9703 378.6302 401.2008 408.7389 417.5981 429.7670 444.8887 469.0990 484.1970 488.4545 528.8248 547.4093 548.3286 633.9632 645.9343 672.0324 677.3526 682.7049 684.4993 708.1077 740.4806 741.6630 751.5916 771.2294 779.2623 783.9494 802.0656 826.5960 862.1001 873.3339 880.0643 884.5738 900.2176 912.3456 953.8923 960.5727 970.1303 994.2159 996.1836 1001.1230 1013.5437 1024.1429 1041.2703 1044.5459 1056.9087 1088.0477 1094.5578 1109.4124 1111.5663 1125.7078 1143.1983 1150.6758 1159.6192 1161.1046 1172.0186 1179.1277 1234.1279 1243.1796 1246.4202 1260.8030 1269.6647 1292.4775 1297.6895 1302.1076 1316.4266 1341.6533 1353.1325 1359.1950 1364.7651 1376.3761 1388.6377 1393.6534 1410.0845 1415.6159 1443.8971 1444.7245 1452.1096 1468.9592 1472.0762 1475.1017 1478.5494 1483.2684 1486.1786 1486.7786 1508.1981 1510.8034 1527.1065 1558.3604 1571.1163 1583.6086 1592.7314 1597.7316 2965.6156 2974.6956 2977.5379 2981.5470 2986.4621 3005.4279 3030.0821 3040.8940 3056.4699 3068.6596 3070.3936 3076.5442 3082.4105 3085.9166 3120.6692 3132.3281 3132.7022 3146.3726 3147.7567 3159.1171 3167.8037 3170.2985 3437.5114 3564.6589 4.8615 5.7761 4.2646 3.6842 3.6987 5.4581 3.6246 3.9444 3.7349 2.1952 3.4263 4.0306 3.3974 4.4676 3.0227 3.3485 5.1474 3.1907 4.2342 1.2198 2.6107 4.0632 4.8153 3.3503 4.4984 3.1263 3.2239 5.9898 4.3194 13.1903 6.2551 6.1291 6.7930 3.7781 2.5002 6.3916 3.8431 3.9974 1.5521 3.5774 2.6572 6.5457 5.9705 1.5967 4.9105 5.0075 3.0152 3.4577 1.7842 1.2640 2.2795 1.4064 1.5370 2.1757 2.3144 4.5119 2.3011 1.4119 1.7825 1.4233 1.4927 1.4348 1.3848 1.4329 2.0945 1.3648 1.3606 4.5368 7.1462 6.6785 2.4763 2.5593 2.5234 2.6154 1.9473 2.1898 1.8588 1.8679 1.8985 1.7605 2.3384 2.4937 1.0610 1.0868 1.2109 1.3294 1.4529 1.4273 1.4047 1.6397 1.2929 1.3640 1.5690 1.4856 1.4632 6.2754 1.3951 7.4875 1.2278 1.2093 2.0386 2.0712 2.1866 2.3201 1.2070 1.0958 1.0546 1.0549 1.0482 1.0882 1.0720 1.0832 1.7894 2.1148 5.0292 6.1124 6.5199 6.7690 6.4989 5.9283 1.0653 1.0360 1.0360 1.0631 1.0620 1.0631 1.0996 1.0970 1.0958 1.0992 1.1003 1.1003 1.0994 1.1037 1.0876 1.0868 1.0867 1.0900 1.0932 1.0945 1.1003 1.1007 1.0798 1.0773 0.0004 0.0014 0.0016 0.0023 0.0027 0.0077 0.0065 0.0079 0.0108 0.0087 0.0156 0.0256 0.0261 0.0432 0.0335 0.0489 0.0964 0.0716 0.1125 0.0348 0.0796 0.1398 0.1749 0.1550 0.2144 0.1621 0.1793 0.3717 0.2805 1.1141 0.5932 0.6033 0.6980 0.4111 0.2916 0.8287 0.5309 0.5619 0.2557 0.6316 0.4707 1.5500 1.4677 0.4249 1.3274 1.3751 0.8324 1.0215 0.5764 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