Gaussian 09 GINC-KIMIK2077 CBGUSER 000211938 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:21,24,22,23,16,18,19,20,13,15,11,9,5,6,7,8,17,10,14,12,3,4,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:48OO1NNCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s1s10;s10;s2s11;s12;s13;s14;s15s16;s17;s17;s1;s19;s20;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25230.inp" -scrdir="/scratch/" chk=000211938.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 000211938 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 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 12 21 14 5 6 9 7 8 10 7 25 26 8 27 28 29 30 31 32 11 33 34 12 13 14 35 36 15 16 37 17 18 38 18 39 19 20 40 22 41 23 42 43 44 45 24 46 24 47 48 1.3827 1.4474 1.2143 1.4998 1.5006 1.4984 1.4978 1.5006 1.4377 1.5429 1.1128 1.1101 1.5409 1.1112 1.1125 1.1124 1.1118 1.1156 1.1115 1.5381 1.111 1.1145 1.4356 1.3992 1.5102 1.1083 1.1133 1.3924 1.4045 1.0884 1.4984 1.4039 1.0853 1.3888 1.0877 1.4017 1.4043 1.088 1.3974 1.0899 1.397 1.0939 1.0933 1.0977 1.0939 1.3993 1.0888 1.3984 1.0889 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 12 5 5 6 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 3 3 3 11 11 33 4 4 12 9 9 9 14 14 35 1 1 10 10 10 16 2 2 11 12 12 18 13 13 18 14 14 19 15 15 16 17 17 22 17 17 23 1 1 1 43 43 44 19 19 24 20 20 24 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 21 6 9 9 8 10 10 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 11 33 34 33 34 34 12 13 13 14 35 36 35 36 36 10 15 15 16 37 37 11 17 17 18 38 38 18 39 39 19 20 20 16 40 40 22 41 41 23 42 42 43 44 45 44 45 45 24 46 46 24 47 47 23 48 48 117.7247 109.3656 111.2485 110.9398 110.2536 115.4312 113.8078 109.4113 112.7878 108.5165 109.5353 109.1342 107.3769 109.5342 108.3383 112.8146 109.0215 109.518 107.5271 108.793 112.6388 108.7161 109.6067 108.963 108.0587 109.3691 108.8342 111.886 109.0227 110.0659 107.6005 108.3474 113.7874 109.8858 110.1185 108.8045 105.7946 118.8725 123.7157 117.1617 111.6509 110.5715 108.9086 110.2956 110.1398 105.0618 114.2778 124.1854 121.5287 121.3081 120.4777 118.2141 122.1443 120.8142 117.0335 119.5031 121.2588 119.2369 120.405 119.2306 120.3641 122.5089 117.8348 119.6523 120.0754 119.3819 120.5425 120.0203 120.5603 119.4178 120.2333 119.2058 120.5597 110.4829 101.5896 110.446 111.1339 111.9733 110.7619 120.1336 119.9093 119.9571 119.9031 119.9587 120.1376 120.0533 119.9445 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 D124 21 21 12 12 12 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 33 33 33 34 34 34 4 4 13 13 4 4 12 12 9 9 35 35 36 36 1 1 10 10 10 10 37 37 2 2 11 11 12 12 38 38 13 13 39 39 14 14 20 20 14 14 19 19 17 17 41 41 17 17 42 42 19 19 46 46 20 20 47 47 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 12 12 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 15 43 44 45 7 25 26 7 25 26 8 27 28 8 27 28 11 33 34 11 33 34 5 29 30 5 29 30 6 31 32 6 31 32 12 13 12 13 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 14 35 36 14 35 36 14 35 36 1 15 1 15 16 37 16 37 2 17 2 17 2 17 18 38 18 38 18 39 18 39 19 20 19 20 16 40 16 40 15 40 15 40 22 41 22 41 23 42 23 42 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48 -177.0888 3.935 -63.9663 178.0319 60.4737 60.8934 -61.2875 179.8749 -176.2099 61.6091 -57.2285 -60.1486 -178.9602 62.117 176.7713 57.9597 -60.9631 84.6162 -38.218 -156.6269 -153.3961 83.7697 -34.6391 60.0012 -61.7324 178.5372 -169.3141 68.9523 -50.7781 -59.538 -178.5475 62.6808 168.9248 49.9153 -68.8564 166.7708 -7.3137 -64.2697 121.6458 -60.478 63.0841 -178.8586 63.6313 -172.8066 -54.7493 -179.0762 -55.5142 62.5431 59.1617 178.0543 -64.1416 177.5496 -63.5578 54.2463 -65.0519 53.8407 171.6448 170.1415 -66.6566 48.3012 -64.8259 58.376 173.3338 50.7024 173.9043 -71.1379 7.7066 -173.2869 -177.8225 1.184 172.6072 -7.5201 -1.5709 178.3018 -4.4199 174.561 -127.7784 51.2025 116.7075 -64.3116 178.8105 -1.5922 -0.0946 179.5027 0.887 -179.3211 -178.9885 0.8034 -158.6935 20.5749 22.3112 -158.4204 -0.6469 179.4969 179.7475 -0.1086 0.2669 -179.8787 -179.5227 0.3317 179.75 0.227 0.4945 -179.0285 179.9399 -0.4525 -0.77 178.8375 0.0607 -179.8466 179.5892 -0.3181 0.4877 -179.7838 -179.1145 0.614 -0.346 179.8346 179.5612 -0.2581 0.0715 179.8907 -179.6565 0.1627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 288 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14232 LenP2D= 43837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.93D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00379 0.00464 0.00483 0.00605 0.00727 0.00733 0.01056 0.01073 0.01538 0.01656 0.01687 0.01867 0.01901 0.01938 0.02042 0.02062 0.02074 0.02091 0.02093 0.02098 0.02102 0.02104 0.02110 0.02111 0.02119 0.02131 0.02148 0.02171 0.02513 0.02670 0.03253 0.04020 0.04054 0.04297 0.04464 0.04644 0.05281 0.05311 0.05395 0.05575 0.05982 0.06032 0.07656 0.08784 0.08844 0.08917 0.08931 0.09033 0.09139 0.09421 0.09784 0.09916 0.10601 0.12288 0.12669 0.12798 0.14597 0.15770 0.15954 0.15995 0.15999 0.16000 0.16000 0.16000 0.16004 0.16005 0.16027 0.16055 0.16182 0.16551 0.17300 0.20869 0.21296 0.21951 0.21972 0.22000 0.22078 0.22280 0.22732 0.23507 0.23923 0.24293 0.25015 0.25047 0.25551 0.27134 0.28166 0.28267 0.28634 0.30105 0.30542 0.30572 0.31558 0.31932 0.32078 0.32153 0.32272 0.32313 0.32347 0.32372 0.32434 0.32473 0.32502 0.32525 0.32567 0.32679 0.32973 0.33612 0.33959 0.34286 0.34378 0.34400 0.34847 0.34875 0.34936 0.34952 0.35027 0.35061 0.35288 0.35382 0.36598 0.39230 0.39797 0.41554 0.41745 0.42328 0.43891 0.45290 0.45493 0.45859 0.45864 0.46099 0.46545 0.48707 0.51372 0.53811 0.80423 RFO step: Lambda=-2.73987349D-07. 1 2 3 0.00197318 0.00000389 0.00000000 0.00000150 0.00000127 0.00000127 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 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 A87 A88 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 D118 D119 D120 D121 D122 D123 D124 2.66883 2.76463 2.39515 2.80320 2.80990 2.80400 2.78780 2.80848 2.68014 2.91080 2.11745 2.08927 2.90085 2.08993 2.11470 2.10984 2.08736 2.07706 2.10642 2.90749 2.11350 2.08726 2.72224 2.68973 2.89208 2.09399 2.09637 2.66627 2.67062 2.06744 2.84493 2.67568 2.06792 2.66110 2.07026 2.68585 2.68693 2.06934 2.66712 2.06933 2.66155 2.06966 2.09351 2.07941 2.09274 2.67310 2.07018 2.67672 2.07020 2.07085 2.05362 1.90981 1.97500 1.94862 1.95142 2.07067 2.08780 1.94149 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-0.99111 1.15213 -3.07777 1.14971 -2.99024 -0.93695 -3.09041 -0.94717 1.10611 0.99430 3.09238 -1.11095 3.07762 -1.10749 0.97237 -1.14988 0.94821 3.02807 2.93419 -1.21295 0.81786 -1.16207 0.97397 3.00479 0.85407 2.99011 -1.26226 0.00639 -3.10847 3.09290 -0.02197 3.08844 -0.07408 0.00233 3.12300 -0.02434 3.12356 -2.18911 0.95878 2.08381 -1.05148 -3.08945 0.02825 0.02351 3.14121 0.01610 -3.14135 -3.10462 0.02113 -3.10352 0.03378 0.03181 -3.11407 -0.00459 3.13289 -3.12250 0.01498 -0.01495 3.13080 -3.14055 0.00520 3.13760 0.00110 0.00033 -3.13617 -3.13907 0.00123 -0.00162 3.13868 0.00111 -3.13956 3.13766 -0.00300 0.00147 -3.14091 -3.13878 0.00202 -0.00127 3.14093 3.13940 -0.00159 -0.00002 3.14097 -3.14082 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000023 0.009348 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.092015e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 12 21 14 5 6 9 7 8 10 7 25 26 8 27 28 29 30 31 32 11 33 34 12 13 14 35 36 15 16 37 17 18 38 18 39 19 20 40 22 41 23 42 43 44 45 24 46 24 47 48 1.4123 1.463 1.2675 1.4834 1.4869 1.4838 1.4752 1.4862 1.4183 1.5403 1.1205 1.1056 1.5351 1.1059 1.1191 1.1165 1.1046 1.0991 1.1147 1.5386 1.1184 1.1045 1.4405 1.4233 1.5304 1.1081 1.1094 1.4109 1.4132 1.094 1.5055 1.4159 1.0943 1.4082 1.0955 1.4213 1.4219 1.095 1.4114 1.095 1.4084 1.0952 1.1078 1.1004 1.1074 1.4145 1.0955 1.4165 1.0955 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A87 A88 12 5 5 6 7 7 8 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 3 3 3 11 11 33 4 4 12 9 9 9 14 14 35 1 1 10 10 10 16 2 2 11 12 12 18 13 13 18 14 14 19 15 15 16 17 17 22 17 17 23 1 1 1 43 43 44 19 19 24 20 20 24 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 21 6 9 9 8 10 10 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 11 33 34 33 34 34 12 13 13 14 35 36 35 36 36 10 15 15 16 37 37 11 17 17 18 38 38 18 39 39 19 20 20 16 40 40 22 41 41 23 42 42 43 44 45 44 45 45 24 46 46 24 47 47 23 48 48 117.6639 109.424 113.1592 111.648 111.8084 118.6408 119.6221 111.2392 111.1156 109.4145 108.7149 108.298 107.9591 110.7666 108.4823 111.5101 109.1207 108.7291 108.1693 110.363 111.6696 109.1277 108.7296 108.565 108.3128 110.6089 109.0112 109.7201 109.5932 108.8545 109.0305 112.0086 112.2298 108.1428 109.676 108.3332 106.1976 121.1639 121.8613 116.8974 112.8462 111.4467 108.4783 108.559 109.2666 106.0015 116.0367 123.0204 120.9241 122.0596 119.086 118.8436 120.9716 120.3733 118.6539 120.6847 120.098 119.2036 120.0496 119.5504 120.3938 122.5433 118.3655 119.0908 119.3659 119.8152 120.8185 120.3732 120.3372 119.289 120.5285 117.9694 121.5021 111.6255 105.0701 111.2256 109.6234 109.4927 109.7105 120.0831 119.9574 119.9595 120.0071 120.0146 119.9783 119.9172 120.006 120.0767 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 D123 21 21 12 12 12 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 33 33 33 34 34 34 4 4 13 13 4 4 12 12 9 9 35 35 36 36 1 1 10 10 10 10 37 37 2 2 11 11 12 12 38 38 13 13 39 39 14 14 20 20 14 14 19 19 17 17 41 41 17 17 42 42 19 19 46 46 20 20 47 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 12 12 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 15 43 44 45 7 25 26 7 25 26 8 27 28 8 27 28 11 33 34 11 33 34 5 29 30 5 29 30 6 31 32 6 31 32 12 13 12 13 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 14 35 36 14 35 36 14 35 36 1 15 1 15 16 37 16 37 2 17 2 17 2 17 18 38 18 38 18 39 18 39 19 20 19 20 16 40 16 40 15 40 15 40 22 41 22 41 23 42 23 42 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 -174.8716 3.5636 -64.2425 177.0147 58.3765 58.2751 -62.9976 177.8873 -176.5348 62.1924 -56.9226 -58.2915 -178.035 62.944 175.649 55.9055 -63.1155 71.7872 -52.0974 -168.9076 -164.2312 71.8843 -44.9259 55.0962 -65.9699 174.3168 -159.3016 79.6323 -40.0809 -55.5279 -176.0921 64.5758 159.2469 38.6827 -80.6494 163.0072 -13.6949 -54.1037 129.1942 -56.8002 66.0017 -176.3618 65.8662 -171.3319 -53.6954 -177.0744 -54.2725 63.364 56.9684 177.185 -63.6524 176.3285 -63.4549 55.7077 -65.8946 54.322 173.4846 168.2021 -69.3471 46.9832 -66.4953 55.9555 172.2859 49.0089 171.4597 -72.21 0.3548 -178.1157 177.2143 -1.2563 176.9692 -4.2383 0.1333 178.9258 -1.5955 178.8049 -125.6498 54.7506 119.1748 -60.4248 -177.017 1.6226 1.344 179.9836 0.9217 -179.986 -177.8736 1.2186 -177.7727 1.9745 1.8294 -178.4234 -0.261 179.5075 -178.9126 0.8559 -0.8565 179.3774 -179.941 0.2929 179.7768 0.071 0.0314 -179.6744 -179.8558 0.077 -0.0997 179.8331 0.0547 -179.8923 179.7637 -0.1833 0.0814 -179.9654 -179.8489 0.1043 -0.0737 179.9649 179.8733 -0.088 0.0058 179.9671 -179.9474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:21,24,22,23,16,18,19,20,13,15,11,9,5,6,7,8,17,10,14,12,3,4,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:48OO1NNCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s1s10;s10;s2s11;s12;s13;s14;s15s16;s17;s17;s1;s19;s20;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.801912 0.000000 5.016721 4.215896 0.000000 2.703666 7.054160 2.899094 0.000000 4.939654 5.072860 1.499809 2.472427 0.000000 3.860567 5.030758 1.500571 2.481930 2.448203 0.000000 4.189934 6.500797 2.483555 1.497817 1.542884 2.901454 0.000000 2.814533 6.469544 2.484398 1.500648 2.895024 1.540868 2.460000 0.000000 6.203943 2.754723 1.498372 4.300329 2.474557 2.470616 3.828108 3.825468 0.000000 2.367558 8.477986 4.291323 1.437710 3.790818 3.783510 2.481923 2.461866 5.724587 0.000000 7.469178 2.388777 2.462095 5.276840 3.175469 3.754852 4.454054 4.890323 1.538135 6.634514 0.000000 1.382736 9.321618 5.253923 2.474117 4.914710 4.392226 3.796940 3.075096 6.606010 1.435616 7.692726 0.000000 3.641375 9.269849 5.086012 2.501632 4.387420 4.888027 2.868291 3.587437 6.545357 1.399240 7.216871 2.419274 0.000000 8.709598 1.214252 3.809934 6.679749 4.560618 4.907276 5.923687 6.199615 2.521995 8.068763 1.510159 9.056769 8.707774 0.000000 2.452438 10.701824 6.597433 3.758966 6.174328 5.773458 4.929489 4.404873 7.975542 2.467898 9.014038 1.392434 2.803227 10.405129 0.000000 4.165390 10.665702 6.471681 3.779431 5.768369 6.165746 4.258846 4.782212 7.933126 2.443930 8.619972 2.785703 1.404471 10.111784 2.419531 0.000000 10.021159 2.363004 5.025307 7.827244 5.619423 6.246571 6.895399 7.423523 3.903185 9.164286 2.565715 10.254573 9.645643 1.498434 11.566331 11.039307 0.000000 3.712110 11.312241 7.117579 4.266382 6.530177 6.536349 5.110465 5.112149 8.558924 2.834540 9.422809 2.415628 2.424018 10.879300 1.403912 1.388848 11.920198 0.000000 10.284507 3.611140 5.298984 7.928477 5.806792 6.619314 6.868460 7.579247 4.503193 9.160510 2.982851 10.353360 9.461641 2.543180 11.598382 10.819235 1.401723 11.806379 0.000000 11.170529 2.812779 6.235932 9.051758 6.783507 7.390700 8.139440 8.658976 4.972840 10.419590 3.811399 11.472924 10.938669 2.486435 12.803310 12.336096 1.404288 13.196731 2.425809 0.000000 1.447366 9.865941 6.312897 4.144119 6.301443 5.037263 5.623663 4.134863 7.388225 3.702189 8.732256 2.422592 4.840311 9.891310 2.842625 5.060855 11.255606 4.245811 11.593666 12.356355 0.000000 11.627489 4.769906 6.662492 9.214302 7.079399 8.002492 8.081625 8.914015 5.889565 10.401168 4.366592 11.637115 10.600968 3.816353 12.849311 11.928446 2.424391 12.978871 1.397435 2.795659 12.954476 0.000000 12.416916 4.200553 7.428782 10.195317 7.898547 8.651141 9.184230 9.847765 6.255983 11.523670 4.969670 12.641895 11.935580 3.780502 13.944743 13.317147 2.428795 14.253100 2.801236 1.396953 13.640317 2.423596 0.000000 12.624789 5.006296 7.611375 10.267551 8.026880 8.918977 9.158211 9.960697 6.641728 11.515028 5.192570 12.716482 11.781823 4.298786 13.965641 13.129737 2.801227 14.152398 2.423715 2.419688 13.914953 1.399350 1.398427 0.000000 4.843882 5.234897 2.186465 2.745470 1.112805 2.749238 2.183361 3.325115 2.785721 4.028389 3.727820 4.958871 4.756923 4.919307 6.216012 6.059644 6.063861 6.683277 6.445941 7.084188 6.096140 7.715954 8.254669 8.532744 0.000000 6.002137 4.903250 2.130562 3.434116 1.110117 3.408051 2.176164 3.894104 2.684168 4.631010 2.838101 5.861353 4.976947 4.196685 7.052736 6.341951 5.026574 7.253234 5.093594 6.183507 7.379814 6.279426 7.189636 7.230487 1.791251 0.000000 4.423485 4.834096 2.129717 3.441373 3.407316 1.111191 3.892714 2.173732 2.682578 4.614417 3.874479 5.088096 5.720126 4.829720 6.432774 6.951336 6.178079 7.256011 6.587831 7.292952 5.444313 7.968591 8.561244 8.857175 3.766433 4.239370 0.000000 3.678329 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2.768328 3.969259 4.252384 4.335696 5.225766 5.277762 5.734716 6.436997 6.710774 6.656847 7.254711 7.763709 4.670108 8.663938 9.092079 9.493415 2.541248 3.742634 1.802006 0.000000 4.903153 6.758177 2.788480 2.153888 2.173376 3.346932 1.116479 2.786798 4.138697 2.958398 4.501089 4.347226 3.055596 6.028245 5.392911 4.429061 6.887752 5.435534 6.605914 8.284277 6.364024 7.793772 9.257592 9.044282 3.092425 2.442931 4.151339 4.043202 0.000000 4.591512 7.265390 3.435068 2.112900 2.162432 3.862364 1.104585 3.401117 4.631658 2.643074 5.127215 3.957698 2.666669 6.610183 4.912656 3.948797 7.512267 4.917587 7.288553 8.873070 5.974585 8.473130 9.867269 9.692155 2.444627 2.495275 4.906782 4.087291 1.800449 0.000000 2.148846 7.191521 3.433682 2.116854 3.857243 2.167048 3.393951 1.099131 4.616813 2.660444 5.894790 2.716859 3.977983 7.109291 4.020148 4.970868 8.441611 4.991518 8.758584 9.601569 3.341896 10.130340 10.865315 11.106021 4.088244 4.900509 2.516215 2.456896 3.788559 4.212042 0.000000 3.706269 6.686490 2.759062 2.137567 3.303159 2.169063 2.748238 1.114670 4.102584 2.961640 5.029804 3.703820 3.840722 6.350286 4.912931 5.032122 7.508281 5.481341 7.619178 8.755827 5.018568 8.924303 9.910629 9.988326 4.006371 4.106344 2.461518 3.088782 2.615850 3.764761 1.802653 0.000000 6.206828 2.854447 2.169843 4.584403 2.720083 2.849812 4.182719 4.261938 1.118418 5.963564 2.185600 6.706386 6.895635 2.865359 8.089598 8.248036 4.270934 8.781158 4.980741 5.250251 7.313412 6.358774 6.569748 7.045696 2.553625 2.996700 3.186860 2.705104 4.722492 4.809358 4.948147 4.784866 0.000000 6.374762 2.574304 2.107689 4.826251 3.403671 2.569890 4.600281 4.005925 1.104530 6.220639 2.157840 6.932432 7.201846 2.701829 8.337679 8.568625 4.154319 9.074814 4.932274 5.095911 7.477889 6.312309 6.439089 6.960360 3.710224 3.744767 2.291447 2.929542 4.827714 5.500568 4.649894 4.210180 1.777649 0.000000 7.680408 3.169109 2.864313 5.315523 2.905046 4.284099 4.256523 5.297483 2.200413 6.641036 1.108091 7.764282 7.130727 2.156287 9.057148 8.522732 2.834252 9.400138 2.886861 4.170296 8.995741 4.226207 5.186621 5.211455 3.307481 2.220549 4.697125 4.622571 4.354813 4.714522 6.281009 5.426428 2.518027 3.090488 0.000000 7.636442 3.143760 2.647391 5.303768 3.355646 3.961542 4.426802 4.897550 2.163288 6.640167 1.109350 7.746602 7.173339 2.166394 9.056066 8.578125 2.886548 9.432094 2.949944 4.224813 8.965662 4.295846 5.252487 5.283524 4.115332 2.958426 4.041063 4.649198 4.201194 5.182978 5.871680 4.711893 3.090353 2.557164 1.770945 0.000000 4.590934 9.063759 4.944962 2.716388 4.061171 5.030245 2.544501 3.922964 6.349373 2.176419 6.854197 3.437505 1.094041 8.382389 3.903951 2.164697 9.241397 3.426509 8.889825 10.641292 5.873994 10.006441 11.588570 11.304325 4.519263 4.424333 5.913868 5.443462 2.445317 2.211691 4.476066 3.922797 6.721577 7.036372 6.577146 6.634856 0.000000 2.739775 11.397063 7.410902 4.663449 7.039159 6.425507 5.925199 5.178073 8.696782 3.471796 9.881788 2.176406 3.904525 11.227560 1.094294 3.425538 12.492289 2.171231 12.614191 13.732684 2.521599 13.930340 14.948337 15.042585 6.935199 7.965925 7.018629 6.276654 6.409838 5.918863 4.543345 5.670441 8.760496 8.987316 9.925022 9.913770 4.998185 0.000000 5.332066 11.471544 7.288676 4.655338 6.420925 7.106385 4.917038 5.796242 8.714056 3.464321 9.315831 3.921986 2.173604 10.840078 3.436048 1.095532 11.719052 2.178130 11.347562 13.117025 6.186522 12.428497 14.060712 13.746485 6.688471 6.840919 7.942180 7.375970 4.906611 4.445180 5.972627 5.833704 9.004810 9.347271 9.027725 9.106320 2.481410 4.336431 0.000000 4.654937 12.488147 8.284910 5.386532 7.621698 7.660455 6.224473 6.277954 9.692975 3.968999 10.609111 3.444568 3.441971 12.079020 2.178473 2.182240 13.162058 1.095047 13.015435 14.504135 4.915301 14.215986 15.588306 15.457593 7.677557 8.314911 8.388759 7.714220 6.469075 5.926416 6.001386 6.517741 9.863115 10.164334 10.469761 10.508915 4.335670 2.494338 2.523491 0.000000 9.665332 4.059721 4.742500 7.119451 4.890848 6.183457 5.926709 7.034855 4.154632 8.363691 2.639182 9.608893 8.621074 2.803020 10.841114 9.981159 2.188924 11.016260 1.095040 3.448387 11.037710 2.168707 3.923451 3.435598 5.514728 4.023320 6.396474 6.742218 5.631787 6.355006 8.071944 6.848469 4.703472 4.701081 2.345538 2.394057 7.874704 11.777453 10.318526 12.056670 0.000000 11.205356 2.459905 6.486890 9.362379 7.190623 7.448509 8.623847 8.834268 5.094119 10.775186 4.196803 11.672031 11.498884 2.674749 13.060449 12.908868 2.163769 13.638029 3.432155 1.095220 12.298052 3.921238 2.189803 3.449439 7.370881 6.780151 7.231109 7.639770 8.688664 9.230514 9.583583 8.903150 5.154018 4.957493 4.611832 4.654053 11.045022 13.780874 13.505693 14.730612 4.339927 0.000000 2.135937 10.570532 6.993052 4.820980 7.047545 5.692405 6.284645 4.698930 8.091126 4.168139 9.461835 2.809120 5.176183 10.632937 2.870392 5.215309 12.020272 4.234508 12.376284 13.135081 1.107836 13.755706 14.439815 14.729368 6.911943 8.110418 5.990534 5.445465 6.819318 6.618694 3.717829 5.276057 8.135107 8.118765 9.734260 9.547272 6.190427 2.309174 6.247666 4.733855 11.673591 13.021037 0.000000 2.046522 9.435457 6.298025 4.655974 6.442635 4.935330 6.056195 4.400557 7.154811 4.463064 8.625331 3.336325 5.729355 9.650306 3.937089 6.100094 11.099349 5.347205 11.616486 12.112738 1.100376 13.021339 13.463399 13.884607 6.107789 7.540701 5.209486 4.395547 6.780010 6.446579 3.444925 5.235443 7.014606 7.137617 8.929318 8.889550 6.632309 3.615636 7.186113 6.013131 11.024909 11.892574 1.804694 0.000000 2.130689 10.456816 6.962800 4.727791 6.730763 5.799475 6.067490 5.006790 7.980083 4.083499 9.348200 2.761274 5.061696 10.514506 2.831608 5.097860 11.895993 4.150692 12.256601 13.003641 1.107429 13.632258 14.305085 14.598202 6.338515 7.764012 6.335446 5.284464 6.831085 6.165535 4.224019 5.835140 7.805743 8.182390 9.459211 9.605575 6.072628 2.332479 6.119522 4.660397 11.562734 12.888408 1.808997 1.805328 0.000000 12.132252 5.836686 7.234985 9.528011 7.312763 8.670449 8.260855 9.489046 6.587597 10.710297 5.050145 12.006876 10.817696 4.740043 13.190099 12.122493 3.449471 13.250817 2.176297 3.921829 13.517446 1.095493 3.443428 2.179165 7.894412 6.361880 8.830964 9.226001 7.874499 8.569446 10.535254 9.225787 7.052621 7.038020 4.728183 4.795293 9.968936 14.160423 12.328449 14.255991 2.494140 5.016711 14.143049 13.518272 14.024008 0.000000 13.422105 4.885862 8.508682 11.330929 9.040717 9.642653 10.393871 10.919206 7.244050 12.711634 6.036633 13.743593 13.252914 4.688056 15.097076 14.654955 3.449462 15.527742 3.923970 2.174264 14.596085 3.443257 1.095500 2.181101 9.313205 8.405974 9.482156 9.930455 10.310240 10.899793 11.763610 10.866863 7.387929 7.239394 6.196515 6.261574 12.649389 15.896224 15.123223 16.607638 5.018942 2.528753 15.305655 14.266305 15.166836 4.348350 0.000000 13.810570 6.152023 8.797379 11.390698 9.081087 10.132940 10.236090 11.182096 7.816561 12.674679 6.348548 13.877801 12.952901 5.439646 15.143698 14.304896 3.934920 15.349065 3.440782 3.439332 15.117312 2.179956 2.182443 1.095845 9.517296 8.232203 10.130166 10.575410 9.968277 10.616921 12.155469 10.991967 8.128548 8.049639 6.233080 6.307500 12.184041 16.052684 14.601204 16.388930 4.338112 4.358775 15.787115 14.964989 15.654020 2.509641 2.513045 0.000000 0.7327646 0.0686760 0.0635198 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= 266 266 266 266 267 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14140 LenP2D= 43509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.27D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 267 267 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.67750534455 -1034.80933261821 -0.131827273658 -1034.95262747379 -0.143294855589 -1033.84501437098 1.107613102819 -1034.91037110743 -1.065356736454 -1035.04772955521 -0.137358447777 -1035.05025656215 -0.002527006939 -1035.05060968415 -0.000353122003 -1035.05067822858 -0.000068544428 -1035.05070703719 -0.000028808614 -1035.05071306042 -0.000006023232 -1035.05070979000 0.000003270428 -1035.05071479742 -0.000005007420 -1035.05071492096 -0.000000123548 -1035.05071492283 -0.000000001870 -1035.05071492300 -0.000000000167 -1035.05071492305 -0.000000000049 -1035.05071492301 0.000000000040 -1035.05071492 18 1.030557515893e+03 -6.191616025863e+03 2.235408682737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. 1.68601122e-01 -5.62668437e-01 5.85635026e-02 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 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 -0.003945634 0.006755299 -0.003010836 -0.005174516 0.075757094 -0.006745266 0.002367014 0.014801499 -0.010098126 -0.000609820 -0.014310050 0.013530332 -0.002069655 -0.007117062 0.010454721 -0.000556989 -0.007761616 0.007847810 0.003304180 0.007003979 -0.008859815 0.001642101 0.016011260 -0.002568726 0.001257945 -0.005777687 0.011553857 -0.005305184 0.012094841 -0.006774579 0.008980805 -0.001163749 0.000473791 -0.011915756 -0.005440208 0.002861235 -0.004073022 -0.008702436 -0.002256211 -0.000144338 -0.068686941 0.004589790 0.005544292 0.000526082 0.000976282 -0.002412858 -0.010287834 -0.000600116 0.005211042 0.007361233 -0.000625871 0.012083759 -0.001128355 -0.000154776 0.006932126 -0.006728488 0.002131484 -0.004858632 0.009516531 -0.003657308 -0.012158652 0.006033909 -0.000274357 0.000801339 -0.009219763 0.004231389 -0.006863912 0.006299534 -0.003879318 -0.009130417 -0.007389153 0.000919298 0.001412283 0.003391800 -0.000225289 0.001996374 0.000702474 0.000975225 0.000166375 -0.002281344 -0.002203589 0.000631909 -0.000099272 -0.003316844 -0.000620010 0.000595992 0.002052336 -0.000249391 0.002284063 0.003152742 -0.006895012 -0.006836873 -0.003959000 -0.002053355 -0.003452926 -0.001534568 0.002025653 0.000231591 -0.002415933 0.002145601 -0.005766926 -0.002619446 -0.002108886 0.000362323 0.000206342 0.000757642 0.002971111 -0.002261503 -0.003793028 -0.001217351 -0.000921905 0.003998255 0.004432553 0.000572719 0.001187221 -0.005169886 -0.000186898 0.004694540 -0.001948285 -0.000120521 0.003014670 -0.001357151 0.000889243 0.001564470 0.000907401 -0.000039052 0.007562103 0.001232031 0.005588250 0.006052526 0.005927331 0.000754388 0.007116905 0.001810291 -0.004895884 -0.000065765 -0.004221884 0.001964480 -0.003932371 0.001483677 -0.001681468 -0.003513929 -0.002428658 0.000161492 0.075757094 0.010064542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.06542030380 -1035.06549397928 -0.000073675478 -1035.06549247061 0.000001508668 -1035.06534130654 0.000151164067 -1035.06534291639 -0.000001609854 -1035.06533674787 0.000006168522 -1035.06534671395 -0.000009966073 -1035.06534689305 -0.000000179101 -1035.06534689345 -0.000000000401 -1035.06534689370 -0.000000000250 -1035.06534689366 0.000000000035 -1035.06534689 11 1.029810937183e+03 -6.161033451938e+03 2.220496119187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. (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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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13232 0.85937 0.94199 0.90909 1.14903 0.97059 1.31141 0.35315 0.18231 0.48565 1.13254 0.85915 0.97574 0.87083 1.35160 1.05937 0.95325 0.45245 0.21315 0.35613 1.15943 0.83083 0.83218 0.76107 0.90310 0.99394 1.10636 0.07098 0.15922 0.26201 1.15918 0.83105 0.81295 0.75366 0.91783 1.04150 1.10808 0.06154 0.18672 0.29004 1.17432 0.81412 0.72949 0.64507 0.89854 0.88325 0.85329 0.08155 0.12773 0.14612 1.17433 0.81415 0.73253 0.62037 0.84109 0.85821 0.93335 0.06943 0.12830 0.20302 1.17430 0.81416 0.72989 0.65100 0.83953 0.86623 0.93537 0.07252 0.14689 0.19342 1.17430 0.81413 0.73041 0.65309 0.92094 0.88051 0.84099 0.11144 0.13477 0.12855 1.17432 0.81416 0.72994 0.64125 0.80130 0.88472 0.94645 0.02293 0.10241 0.23385 1.17435 0.81403 0.76049 0.33218 0.83411 0.92585 0.82147 -0.09610 -0.10061 0.21199 1.17423 0.81409 0.72318 0.65562 0.86507 0.90371 0.92248 0.09608 0.16873 0.21674 1.17443 0.81392 0.76978 0.33374 0.94689 0.74875 0.83991 -0.01935 -0.03392 0.21530 1.17434 0.81409 0.74757 0.54069 0.93165 0.90341 0.79446 0.05241 0.10991 0.28184 1.17465 0.81373 0.79021 0.37309 0.93582 0.85899 0.65421 0.05187 0.04551 0.18199 1.17432 0.81412 0.74646 0.52677 0.90630 0.92970 0.80149 0.08830 0.06555 0.29293 1.17439 0.81413 0.75028 0.53616 0.90876 0.93322 0.77112 -0.01000 0.13066 0.25262 1.17438 0.81385 0.75376 0.47348 0.90720 0.91267 0.78042 -0.09757 -0.23281 0.23364 1.17438 0.81416 0.74978 0.53695 0.93273 0.90245 0.77837 0.12323 -0.00528 0.25529 1.17439 0.81399 0.75331 0.57255 0.94283 0.92037 0.74423 0.11478 0.06165 0.24159 1.17441 0.81401 0.75599 0.55728 0.91243 0.96357 0.72536 0.03327 0.19452 0.21510 1.17435 0.81430 0.74771 0.68539 0.83770 0.83341 0.96235 0.13935 0.15406 0.18862 1.17441 0.81410 0.75380 0.53260 0.91122 0.94102 0.75449 -0.03705 0.16049 0.24394 1.17441 0.81413 0.75510 0.53247 0.93872 0.91597 0.75087 0.11618 -0.01184 0.24458 1.17445 0.81413 0.75946 0.53063 0.93486 0.92129 0.73594 0.10592 0.00979 0.23725 0.50890 0.30229 0.51779 0.28682 0.51538 0.27637 0.50952 0.29594 0.51069 0.29060 0.51446 0.26396 0.51011 0.23862 0.51150 0.28789 0.51052 0.29564 0.51289 0.25244 0.50989 0.25261 0.50353 0.24350 0.51904 0.23614 0.51661 0.24926 0.51668 0.26357 0.51640 0.26155 0.51813 0.23443 0.50965 0.21245 0.51194 0.27001 0.51336 0.24588 0.51126 0.26420 0.51557 0.25390 0.51530 0.25130 0.51533 0.25121 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 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 -0.294919 -0.224196 -0.079119 -0.162551 -0.353480 -0.374791 -0.423305 -0.389126 -0.351338 0.322232 -0.539919 0.210551 -0.350356 0.119941 -0.345949 -0.261349 0.280977 -0.262063 -0.339695 -0.345938 -0.537250 -0.249010 -0.230604 -0.223712 0.188805 0.195392 0.208250 0.194535 0.198711 0.221580 0.251267 0.200611 0.193841 0.234671 0.237507 0.252970 0.244812 0.234135 0.219751 0.222049 0.247438 0.277897 0.218049 0.240765 0.224539 0.230533 0.233400 0.233458 0.00000 -9.48689790e-02 -6.39539587e-01 -8.11910638e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2411 -1.6255 -0.2064 1.6562 -114.9175 -134.6234 -148.3653 24.3051 0.4949 1.6172 17.7179 -1.9880 -15.7299 24.3051 0.4949 1.6172 -95.2340 -27.8943 -16.0387 37.9638 9.9140 -9.7827 -5.2677 9.0154 -4.5499 5.4613 -16242.5487 -1761.6632 -315.8645 725.1889 21.9602 173.1346 -49.1063 79.1508 -52.0622 -3189.2626 -3611.1963 -377.8719 -30.5825 1.7835 6.5255 0 -1035.0653469 7.855E-9 2.251E-5 13.1728265,-1.4780334,-11.6947931,18.0702351,0.3679148,1.2023557 C01 [X(C20H24N2O2)] -0.094869 -0.6395396 -0.0811911 @ -0.000011359 0.000000531 0.000011875 0.000002805 -0.000015292 -0.000041481 -0.000002017 -0.000014661 0.000048946 0.000058221 0.000007106 -0.000016914 0.000019474 -0.000064396 -0.000024701 0.000011496 0.000030206 0.000007172 -0.000012161 -0.000009907 0.000010777 -0.000016859 -0.000015623 0.000011294 -0.000083223 0.000012545 -0.000061147 -0.000045987 0.000022141 0.000027740 0.000048955 -0.000002463 0.000109260 0.000011455 0.000034538 -0.000016538 -0.000021906 0.000004442 0.000004233 0.000019359 0.000010183 0.000002980 -0.000020881 -0.000003891 0.000010061 -0.000010276 0.000002597 0.000002698 -0.000029126 -0.000042249 -0.000001013 -0.000006295 0.000034626 0.000006493 0.000000469 0.000007670 -0.000000823 0.000017739 -0.000006586 -0.000014859 0.000029419 -0.000043589 -0.000014900 -0.000002619 0.000019342 -0.000001442 -0.000001716 -0.000019777 0.000005066 0.000011191 0.000002749 -0.000001149 0.000004097 -0.000002716 -0.000004152 0.000018540 -0.000008547 -0.000003744 0.000009153 0.000011719 0.000006721 -0.000002605 -0.000007930 -0.000003626 -0.000000902 0.000000836 0.000006257 0.000032911 -0.000005373 -0.000004629 0.000021000 0.000008708 -0.000014869 -0.000009003 0.000010410 0.000001215 0.000017135 -0.000002326 0.000015944 0.000000089 0.000012420 0.000024231 -0.000061394 -0.000007639 -0.000053158 0.000030153 0.000013412 -0.000036620 -0.000006576 0.000014431 -0.000002155 0.000000382 0.000027969 0.000001434 -0.000005052 0.000014620 0.000012213 -0.000005173 0.000017974 0.000008269 -0.000007517 0.000000410 -0.000011587 -0.000002088 -0.000013442 0.000000049 -0.000002082 0.000003177 -0.000007849 -0.000016205 -0.000015536 -0.000001107 -0.000001715 -0.000009730 0.000009464 0.000004373 0.000001456 0.000008344 0.000006502 -0.000010240 -0.000014335 0.000009817 -0.000004303 0.000000062 300.2261999999998 AuxInfo=1/0/N:21,24,22,23,16,18,19,20,13,15,11,9,5,6,7,8,17,10,14,12,3,4,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:48OO1NNCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s1s10;s10;s2s11;s12;s13;s14;s15s16;s17;s17;s1;s19;s20;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000211938 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:21,24,22,23,16,18,19,20,13,15,11,9,5,6,7,8,17,10,14,12,3,4,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:48OO1NNCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s1s10;s10;s2s11;s12;s13;s14;s15s16;s17;s17;s1;s19;s20;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12733.inp" -scrdir="/scratch/" chk=000211938-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 000211938 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 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 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 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 (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| 0.000161 0.000041 0.058803 0.014752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.227766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1875.6610019458 288 672 288 87 87 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 48 48 48 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 0 300.2261999999998 AuxInfo=1/0/N:21,24,22,23,16,18,19,20,13,15,11,9,5,6,7,8,17,10,14,12,3,4,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:48OO1NNCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s1s10;s10;s2s11;s12;s13;s14;s15s16;s17;s17;s1;s19;s20;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.781325 0.000000 5.030437 4.256473 0.000000 2.794961 7.107508 2.905827 0.000000 4.941573 5.123952 1.483391 2.475954 0.000000 3.864313 5.058998 1.486934 2.484189 2.424554 0.000000 4.238460 6.563447 2.495703 1.475239 1.540329 2.888089 0.000000 2.897091 6.503942 2.487164 1.486184 2.877445 1.535062 2.452366 0.000000 6.178408 2.799905 1.483811 4.309588 2.476581 2.457745 3.837046 3.815633 0.000000 2.419869 8.524860 4.318175 1.418269 3.773488 3.786421 2.488685 2.510760 5.727533 0.000000 7.498801 2.438256 2.505987 5.295882 3.109401 3.813899 4.454237 4.968382 1.538577 6.683274 0.000000 1.412286 9.321902 5.257245 2.490221 4.888877 4.377016 3.806586 3.117913 6.578950 1.440546 7.718376 0.000000 3.708491 9.381952 5.166416 2.483660 4.392400 4.938144 2.893409 3.679513 6.599639 1.423341 7.319695 2.440541 0.000000 8.735109 1.267460 3.861330 6.724827 4.557425 4.969590 5.959313 6.275079 2.556924 8.130864 1.530424 9.087934 8.827871 0.000000 2.481330 10.723806 6.624379 3.779084 6.161953 5.780768 4.951869 4.468272 7.969231 2.480910 9.064315 1.410930 2.810288 10.460443 0.000000 4.236982 10.779198 6.558531 3.782304 5.778626 6.223206 4.295614 4.887381 7.990369 2.481640 8.731769 2.826522 1.413229 10.239060 2.437897 0.000000 10.085782 2.408843 5.107383 7.894925 5.625358 6.338857 6.955325 7.542067 3.952457 9.268241 2.611182 10.328483 9.813957 1.505473 11.668853 11.219871 0.000000 3.767341 11.394371 7.190123 4.291566 6.544302 6.581653 5.157243 5.210237 8.598596 2.873987 9.521465 2.456517 2.444036 10.987571 1.415909 1.408195 12.081590 0.000000 10.387067 3.704450 5.385312 7.952518 5.670830 6.765795 6.830799 7.765591 4.534828 9.248799 3.007665 10.438673 9.593963 2.566823 11.712260 10.970629 1.421291 11.961094 0.000000 11.248215 2.826547 6.350546 9.191162 6.936538 7.472791 8.313829 8.762950 5.069997 10.583218 3.901882 11.585496 11.185931 2.514376 12.947512 12.594613 1.421861 13.418496 2.450886 0.000000 1.462981 9.847151 6.348454 4.254669 6.319595 5.077880 5.685639 4.248886 7.380681 3.756926 8.775981 2.460370 4.897525 9.926567 2.863649 5.114018 11.326377 4.277039 11.715459 12.425980 0.000000 11.759852 4.866267 6.773310 9.268375 6.990257 8.164773 8.085145 9.122801 5.945252 10.527689 4.418940 11.758535 10.777857 3.854305 13.003038 12.127952 2.457770 13.179665 1.411381 2.826338 13.102859 0.000000 12.524610 4.234710 7.561484 10.348629 8.049107 8.757473 9.369791 9.983480 6.360883 11.715236 5.068455 12.785266 12.214536 3.818109 14.123593 13.612577 2.457616 14.513075 2.828471 1.408433 13.739355 2.450698 0.000000 12.760714 5.080443 7.745689 10.385822 8.074939 9.064356 9.271641 10.146421 6.732271 11.692933 5.279061 12.867010 12.032059 4.343868 14.151998 13.401350 2.839076 14.405849 2.448346 2.446521 14.053729 1.414543 1.416461 0.000000 4.790161 5.262502 2.157214 2.768089 1.120508 2.720254 2.176172 3.304825 2.779791 3.958857 3.596090 4.877867 4.690518 4.866777 6.139683 5.990393 6.002283 6.621645 6.189140 7.218209 6.054864 7.506578 8.373035 8.501672 0.000000 6.001610 4.986504 2.124401 3.417330 1.105594 3.387771 2.159695 3.871308 2.705966 4.609006 2.748055 5.832667 4.973551 4.195026 7.036184 6.344467 5.026514 7.262588 4.869844 6.383971 7.392074 6.118668 7.379054 7.268043 1.800510 0.000000 4.428780 4.851729 2.115823 3.433174 3.379810 1.105942 3.880519 2.166037 2.658620 4.636129 3.988646 5.087375 5.804329 4.925306 6.460956 7.047971 6.317309 7.332629 6.870255 7.345067 5.491107 8.256071 8.653215 9.057885 3.731053 4.218265 0.000000 3.603942 5.202037 2.164134 2.774589 2.725949 1.119052 3.315072 2.170680 2.768329 3.969258 4.252384 4.335695 5.225766 5.277762 5.734716 6.436997 6.710774 6.656847 7.254711 7.763710 4.670108 8.663937 9.092079 9.493416 2.541249 3.742633 1.802006 0.000000 4.903153 6.758177 2.788480 2.153888 2.173377 3.346933 1.116479 2.786798 4.138697 2.958399 4.501088 4.347227 3.055597 6.028245 5.392912 4.429061 6.887752 5.435535 6.605913 8.284277 6.364025 7.793771 9.257591 9.044282 3.092425 2.442931 4.151339 4.043202 0.000000 4.591513 7.265390 3.435068 2.112900 2.162433 3.862365 1.104584 3.401117 4.631658 2.643074 5.127214 3.957698 2.666669 6.610183 4.912657 3.948796 7.512267 4.917588 7.288553 8.873070 5.974586 8.473129 9.867269 9.692154 2.444627 2.495274 4.906783 4.087291 1.800449 0.000000 2.148847 7.191521 3.433682 2.116854 3.857243 2.167048 3.393952 1.099130 4.616813 2.660444 5.894789 2.716859 3.977983 7.109291 4.020148 4.970868 8.441611 4.991519 8.758583 9.601569 3.341896 10.130340 10.865315 11.106021 4.088245 4.900508 2.516215 2.456895 3.788560 4.212043 0.000000 3.706269 6.686490 2.759063 2.137567 3.303159 2.169063 2.748237 1.114670 4.102584 2.961640 5.029803 3.703820 3.840722 6.350286 4.912930 5.032122 7.508281 5.481341 7.619178 8.755827 5.018569 8.924302 9.910629 9.988326 4.006371 4.106344 2.461519 3.088782 2.615850 3.764761 1.802653 0.000000 6.206828 2.854446 2.169842 4.584403 2.720083 2.849812 4.182720 4.261938 1.118417 5.963564 2.185600 6.706386 6.895636 2.865359 8.089599 8.248036 4.270934 8.781159 4.980741 5.250251 7.313412 6.358773 6.569748 7.045696 2.553626 2.996700 3.186860 2.705104 4.722492 4.809358 4.948147 4.784867 0.000000 6.374762 2.574304 2.107688 4.826251 3.403670 2.569889 4.600281 4.005924 1.104530 6.220639 2.157840 6.932432 7.201846 2.701830 8.337679 8.568625 4.154320 9.074814 4.932274 5.095912 7.477889 6.312309 6.439090 6.960360 3.710224 3.744766 2.291446 2.929542 4.827713 5.500568 4.649894 4.210180 1.777648 0.000000 7.680409 3.169109 2.864314 5.315523 2.905046 4.284099 4.256523 5.297483 2.200413 6.641037 1.108091 7.764283 7.130728 2.156287 9.057149 8.522732 2.834252 9.400139 2.886860 4.170296 8.995742 4.226206 5.186621 5.211454 3.307482 2.220549 4.697126 4.622572 4.354814 4.714522 6.281009 5.426428 2.518027 3.090488 0.000000 7.636443 3.143759 2.647391 5.303768 3.355646 3.961542 4.426802 4.897551 2.163288 6.640167 1.109349 7.746602 7.173340 2.166394 9.056066 8.578125 2.886547 9.432094 2.949943 4.224813 8.965662 4.295846 5.252487 5.283524 4.115332 2.958425 4.041063 4.649198 4.201193 5.182978 5.871680 4.711893 3.090352 2.557164 1.770945 0.000000 4.590934 9.063759 4.944962 2.716388 4.061171 5.030245 2.544501 3.922963 6.349373 2.176419 6.854196 3.437506 1.094042 8.382389 3.903951 2.164697 9.241397 3.426509 8.889824 10.641292 5.873995 10.006440 11.588569 11.304324 4.519263 4.424333 5.913868 5.443461 2.445317 2.211691 4.476066 3.922797 6.721577 7.036371 6.577146 6.634856 0.000000 2.739775 11.397063 7.410902 4.663449 7.039160 6.425508 5.925199 5.178073 8.696783 3.471796 9.881788 2.176406 3.904525 11.227560 1.094294 3.425539 12.492289 2.171231 12.614191 13.732685 2.521600 13.930340 14.948338 15.042585 6.935199 7.965925 7.018630 6.276655 6.409839 5.918863 4.543345 5.670441 8.760497 8.987316 9.925023 9.913771 4.998185 0.000000 5.332065 11.471543 7.288676 4.655337 6.420925 7.106385 4.917038 5.796242 8.714056 3.464320 9.315831 3.921986 2.173604 10.840078 3.436048 1.095532 11.719053 2.178130 11.347561 13.117025 6.186522 12.428496 14.060711 13.746485 6.688471 6.840918 7.942180 7.375969 4.906612 4.445180 5.972627 5.833704 9.004810 9.347270 9.027725 9.106320 2.481410 4.336431 0.000000 4.654937 12.488147 8.284910 5.386532 7.621699 7.660455 6.224473 6.277954 9.692976 3.968999 10.609111 3.444568 3.441971 12.079020 2.178473 2.182241 13.162059 1.095047 13.015435 14.504135 4.915302 14.215986 15.588306 15.457593 7.677558 8.314911 8.388760 7.714220 6.469075 5.926417 6.001386 6.517741 9.863115 10.164333 10.469762 10.508915 4.335671 2.494338 2.523491 0.000000 9.665332 4.059721 4.742499 7.119452 4.890848 6.183457 5.926709 7.034855 4.154632 8.363691 2.639182 9.608893 8.621074 2.803020 10.841114 9.981159 2.188925 11.016260 1.095040 3.448388 11.037710 2.168707 3.923451 3.435598 5.514728 4.023321 6.396474 6.742218 5.631787 6.355006 8.071944 6.848469 4.703472 4.701081 2.345537 2.394056 7.874704 11.777453 10.318525 12.056671 0.000000 11.205357 2.459905 6.486891 9.362380 7.190623 7.448510 8.623848 8.834269 5.094119 10.775187 4.196803 11.672032 11.498885 2.674749 13.060450 12.908868 2.163768 13.638030 3.432155 1.095219 12.298052 3.921238 2.189803 3.449439 7.370882 6.780151 7.231109 7.639771 8.688664 9.230514 9.583583 8.903150 5.154018 4.957493 4.611832 4.654053 11.045022 13.780875 13.505693 14.730613 4.339927 0.000000 2.135936 10.570532 6.993052 4.820980 7.047544 5.692405 6.284644 4.698929 8.091126 4.168139 9.461835 2.809119 5.176183 10.632937 2.870392 5.215309 12.020272 4.234508 12.376283 13.135081 1.107836 13.755705 14.439815 14.729368 6.911943 8.110417 5.990535 5.445464 6.819318 6.618694 3.717829 5.276057 8.135107 8.118765 9.734260 9.547272 6.190427 2.309174 6.247666 4.733855 11.673590 13.021037 0.000000 2.046522 9.435457 6.298025 4.655974 6.442635 4.935330 6.056196 4.400557 7.154811 4.463065 8.625331 3.336325 5.729355 9.650306 3.937089 6.100094 11.099350 5.347205 11.616485 12.112739 1.100375 13.021339 13.463400 13.884607 6.107790 7.540700 5.209486 4.395547 6.780011 6.446580 3.444925 5.235443 7.014607 7.137617 8.929318 8.889551 6.632309 3.615636 7.186113 6.013132 11.024909 11.892575 1.804693 0.000000 2.130688 10.456816 6.962800 4.727791 6.730763 5.799476 6.067491 5.006789 7.980084 4.083499 9.348200 2.761274 5.061696 10.514507 2.831608 5.097860 11.895993 4.150692 12.256601 13.003642 1.107429 13.632258 14.305086 14.598202 6.338515 7.764012 6.335446 5.284464 6.831086 6.165535 4.224019 5.835140 7.805744 8.182390 9.459212 9.605575 6.072628 2.332478 6.119522 4.660397 11.562734 12.888408 1.808996 1.805328 0.000000 12.132252 5.836686 7.234985 9.528012 7.312763 8.670450 8.260855 9.489046 6.587597 10.710297 5.050146 12.006877 10.817696 4.740043 13.190099 12.122493 3.449471 13.250818 2.176297 3.921830 13.517446 1.095493 3.443428 2.179166 7.894412 6.361881 8.830964 9.226001 7.874499 8.569446 10.535254 9.225787 7.052621 7.038020 4.728183 4.795293 9.968936 14.160424 12.328449 14.255991 2.494141 5.016711 14.143049 13.518272 14.024009 0.000000 13.422105 4.885862 8.508682 11.330929 9.040717 9.642653 10.393871 10.919206 7.244050 12.711634 6.036634 13.743593 13.252915 4.688056 15.097076 14.654955 3.449462 15.527742 3.923971 2.174263 14.596085 3.443258 1.095501 2.181101 9.313205 8.405974 9.482156 9.930456 10.310240 10.899793 11.763610 10.866864 7.387929 7.239395 6.196515 6.261574 12.649388 15.896225 15.123223 16.607639 5.018942 2.528752 15.305655 14.266305 15.166836 4.348351 0.000000 13.810570 6.152023 8.797379 11.390698 9.081087 10.132940 10.236091 11.182096 7.816561 12.674680 6.348549 13.877802 12.952901 5.439646 15.143698 14.304896 3.934920 15.349066 3.440782 3.439332 15.117312 2.179957 2.182442 1.095845 9.517296 8.232203 10.130166 10.575410 9.968276 10.616920 12.155469 10.991967 8.128548 8.049639 6.233080 6.307500 12.184041 16.052684 14.601204 16.388931 4.338112 4.358775 15.787115 14.964989 15.654020 2.509642 2.513045 0.000000 C20H24N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:21,24,22,23,16,18,19,20,13,15,11,9,5,6,7,8,17,10,14,12,3,4,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,23.1/rA:48OO1NNCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s1s10;s10;s2s11;s12;s13;s14;s15s16;s17;s17;s1;s19;s20;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7327645 0.0686760 0.0635198 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14140 LenP2D= 43509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.27D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.70099218711 -1034.82549307470 -0.124500887591 -1034.93243404699 -0.106940972292 -1034.12893009513 0.803503951860 -1034.98550276567 -0.856572670546 -1035.06231917384 -0.076816408168 -1035.06497507966 -0.002655905820 -1035.06547838165 -0.000503301992 -1035.06554100488 -0.000062623229 -1035.06534642024 0.000194584645 -1035.06534980988 -0.000003389639 -1035.06534819841 0.000001611462 -1035.06535311978 -0.000004921368 -1035.06535338422 -0.000000264433 -1035.06535338781 -0.000000003595 -1035.06535338803 -0.000000000216 -1035.06535338812 -0.000000000096 -1035.06535338814 -0.000000000019 -1035.06535339 18 1.029810885758e+03 -6.161033100699e+03 2.220495859607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652412 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= 640000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.82D+02 1.07D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.84D+02 2.44D+00. 144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 7.16D-01 8.08D-02. 144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.18D-04 1.56D-03. 89 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 3.22D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.83D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.56D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 672 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.885 1.049 250.662 1.868 3.620 126.577 539.150 0.101 524.471 4.534 15.509 210.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6571.600S 2017-11-19T01:54:59.000+01:00 -18.78752 -18.75393 -14.00104 -13.98631 -9.99044 -9.95361 -9.94859 -9.93412 -9.92502 -9.92324 -9.92310 -9.92154 -9.92057 -9.91858 -9.91708 -9.91594 -9.91530 -9.91089 -9.91029 -9.90570 -9.89667 -9.89184 -9.89154 -9.89107 -0.96179 -0.94878 -0.86201 -0.82685 -0.78948 -0.75743 -0.71400 -0.69289 -0.69041 -0.68735 -0.67508 -0.66733 -0.63402 -0.61434 -0.58395 -0.58009 -0.56004 -0.54606 -0.53429 -0.52371 -0.49642 -0.49232 -0.47728 -0.46440 -0.45099 -0.43087 -0.42806 -0.42255 -0.41621 -0.40969 -0.40885 -0.40539 -0.39998 -0.39879 -0.39188 -0.38884 -0.38547 -0.37805 -0.37002 -0.36263 -0.35653 -0.34731 -0.33900 -0.33132 -0.32654 -0.32347 -0.32041 -0.31575 -0.30933 -0.30670 -0.30390 -0.29972 -0.29683 -0.28854 -0.26833 -0.26554 -0.24079 -0.23737 -0.23256 -0.20417 -0.19455 -0.16395 -0.15258 -0.09674 -0.04986 -0.02097 -0.01524 -0.01012 0.04206 0.07739 0.08093 0.08879 0.09221 0.09407 0.09844 0.10138 0.10545 0.10772 0.12102 0.12303 0.12459 0.13154 0.13407 0.13811 0.14240 0.14486 0.14887 0.15225 0.15616 0.16421 0.16703 0.16983 0.17166 0.17348 0.18233 0.18399 0.19043 0.19170 0.19523 0.19901 0.20145 0.20520 0.20755 0.21662 0.21968 0.22730 0.23174 0.24181 0.24654 0.24972 0.25215 0.26233 0.26250 0.26660 0.27165 0.27653 0.28260 0.28896 0.29388 0.30014 0.30615 0.31198 0.31742 0.32250 0.32676 0.33335 0.33639 0.33792 0.34007 0.34706 0.35444 0.35775 0.36130 0.36625 0.37297 0.37409 0.37854 0.37948 0.38135 0.39044 0.39500 0.40001 0.40310 0.40695 0.41129 0.41449 0.42066 0.42292 0.42643 0.43535 0.44472 0.44819 0.44963 0.45617 0.46391 0.46982 0.47803 0.48491 0.49171 0.49547 0.51015 0.51285 0.52421 0.53773 0.54204 0.56307 0.58471 0.59567 0.60397 0.60990 0.61861 0.62269 0.62756 0.64511 0.65139 0.65831 0.66879 0.68294 0.68732 0.71579 0.72255 0.73721 0.78484 0.79089 0.80306 0.80464 0.82551 0.84724 0.85309 0.85573 0.86306 0.88679 0.89292 0.90211 0.91055 0.93180 0.93732 0.94938 0.95378 0.95699 0.95840 0.98001 0.99420 1.01227 1.01737 1.02473 1.03588 1.04242 1.04731 1.05575 1.06747 1.07588 1.07974 1.09724 1.11815 1.13910 1.14600 1.14775 1.16497 1.16609 1.18513 1.19013 1.20059 1.22373 1.22547 1.24489 1.26355 1.30088 1.31561 1.33073 1.33207 1.37571 1.45385 1.48393 1.48824 1.54474 1.58955 1.61098 1.67027 1.79708 22.30140 22.31539 22.49387 22.51818 22.52673 22.54229 22.56317 22.57671 22.58692 22.59545 22.60261 22.63839 22.66528 22.67736 22.68089 22.68436 22.68762 22.69919 22.76598 22.79048 31.55666 31.58863 41.54323 41.56738 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 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 -0.294863 -0.224188 -0.078995 -0.162452 -0.353635 -0.374792 -0.423327 -0.389327 -0.351479 0.322305 -0.539897 0.210464 -0.350440 0.119949 -0.345925 -0.261364 0.280910 -0.262043 -0.339634 -0.345896 -0.537296 -0.249000 -0.230610 -0.223710 0.188850 0.195425 0.208255 0.194539 0.198706 0.221576 0.251306 0.200665 0.193863 0.234687 0.237508 0.252977 0.244823 0.234165 0.219759 0.222047 0.247441 0.277875 0.218067 0.240786 0.224555 0.230523 0.233394 0.233452 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.294863 -0.224188 -0.078995 -0.162452 0.030640 0.028002 -0.003045 0.062644 0.077071 0.322305 -0.049412 0.210464 -0.105616 0.119949 -0.111761 -0.041605 0.280910 -0.039996 -0.092194 -0.068021 0.146112 -0.018477 0.002784 0.009742 0.00000 9.81224620e-02 6.42840138e-01 -4.06607662e-02 3.49884874e+02 1.04917590e+00 2.50662063e+02 1.86781172e+00 3.62024189e+00 1.26576529e+02 -9.2090 -0.0007 0.0004 0.0007 1.8689 13.0224 16.5349 18.9614 29.4781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0362 18.8886 28.8742 44.8366 61.8845 66.2761 91.6986 99.4671 106.3408 139.5188 156.4330 164.4716 178.2445 216.0805 227.1137 250.3995 272.8370 289.5420 297.4125 318.1248 330.4640 353.7411 390.8215 400.3374 415.5294 416.6892 467.8468 475.9132 494.2347 506.5595 528.5093 559.2935 569.5161 572.8524 613.0579 618.8201 650.7329 697.0483 701.1410 726.9209 741.5498 750.1505 757.1641 769.7053 805.1629 820.5821 831.8794 851.3878 859.3726 902.7859 920.9886 941.8001 949.3876 955.9622 977.0312 985.3769 989.8435 990.7895 1009.5567 1011.1752 1026.9191 1036.7938 1051.9886 1054.4466 1060.0412 1081.6829 1089.1818 1097.0855 1113.0996 1115.7772 1132.2668 1147.0886 1152.2771 1168.9188 1173.0231 1173.8655 1188.6301 1195.8041 1202.6005 1204.2712 1224.6848 1243.1411 1261.1045 1285.9496 1288.4562 1301.0722 1305.7871 1320.4567 1342.4120 1350.4221 1358.5477 1369.0366 1380.9883 1387.2334 1387.4977 1396.3274 1430.3059 1433.5079 1436.5831 1443.5218 1454.1389 1456.7426 1462.4500 1465.6218 1466.7876 1474.8831 1475.5084 1479.6396 1502.3063 1569.0664 1580.8658 1598.4130 1604.3867 1612.3934 2852.5903 2868.0154 2881.4087 2894.2408 2916.0771 2957.2919 2973.7616 3022.3106 3030.9583 3034.3947 3044.5704 3047.5615 3052.5335 3106.4908 3118.9831 3128.2525 3128.5793 3137.9697 3144.6340 3149.3550 3158.2737 3158.4801 3169.0066 3169.8298 5.1025 4.7165 4.3327 5.3000 4.6883 3.1136 3.6291 2.9021 3.2952 5.0521 4.3851 4.3280 2.7751 2.6076 3.2462 1.5766 1.9228 2.9970 3.9387 4.3780 2.8245 3.5345 2.4128 2.8105 3.4255 3.2826 3.1219 3.3875 4.0362 5.5617 4.1474 4.1740 2.7531 3.1695 6.3513 3.5230 4.4908 1.8252 3.5376 3.8822 1.3159 3.5408 1.5524 5.1185 1.9305 2.4482 1.5617 1.5441 1.2479 1.3820 3.9472 1.5031 2.0180 1.3932 3.5917 8.3480 6.2058 1.3798 1.4252 2.4450 2.0683 1.8938 2.0996 1.8828 2.2918 1.8870 2.1832 2.1879 1.2597 1.9339 2.5023 2.8752 1.4446 1.9481 1.0719 1.0870 1.1267 1.5063 2.5731 1.3438 2.1330 1.5644 1.3147 1.4865 1.2523 1.4877 1.6638 1.3942 1.3546 1.4494 1.6295 1.5059 1.9734 6.3139 3.1822 1.4850 1.6161 1.3088 1.7155 1.4655 1.0856 1.1222 1.1045 1.0975 1.0523 1.0851 1.1473 2.0297 2.6260 6.7999 6.4611 6.7589 6.4105 6.4550 1.0709 1.0703 1.0703 1.0689 1.0712 1.0328 1.0598 1.0953 1.0885 1.0905 1.1038 1.0899 1.0907 1.0895 1.0993 1.0850 1.0847 1.0880 1.0893 1.0924 1.0929 1.0960 1.1013 1.0996 0.0007 0.0010 0.0021 0.0063 0.0106 0.0081 0.0180 0.0169 0.0220 0.0579 0.0632 0.0690 0.0519 0.0717 0.0987 0.0582 0.0843 0.1480 0.2053 0.2610 0.1817 0.2606 0.2171 0.2654 0.3485 0.3358 0.4026 0.4521 0.5809 0.8408 0.6825 0.7693 0.5261 0.6128 1.4064 0.7949 1.1204 0.5225 1.0246 1.2087 0.4263 1.1739 0.5244 1.7866 0.7374 0.9713 0.6368 0.6594 0.5430 0.6636 1.9726 0.7855 1.0717 0.7501 2.0201 4.7757 3.5824 0.7980 0.8559 1.4729 1.2851 1.1994 1.3690 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