Gaussian 09 GINC-KIMIK2070 CBGUSER 000274302 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:23,8,21,22,16,17,6,7,19,20,13,15,4,5,14,18,9,11,10,3,12,2,1/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s9;s1s10s11;s9;s10;s11;s13;s15s16;s14;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1587.inp" -scrdir="/scratch/" chk=000274302.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 000274302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 12 3 4 5 9 10 24 6 25 26 7 27 28 8 29 30 8 31 32 33 34 11 13 12 14 12 15 16 35 18 36 17 37 17 38 39 19 20 21 40 22 41 23 42 23 43 44 1.2072 1.4896 1.5 1.5003 1.524 1.5384 1.1233 1.5371 1.1115 1.1126 1.538 1.1115 1.113 1.5335 1.1051 1.1086 1.5335 1.1088 1.1049 1.1056 1.1064 1.4134 1.3874 1.5055 1.3374 1.4916 1.3888 1.4054 1.0887 1.4705 1.1027 1.4043 1.0903 1.3979 1.0904 1.0886 1.4026 1.4087 1.3986 1.0921 1.3951 1.0883 1.3969 1.0891 1.4001 1.0884 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 9 9 10 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 3 3 11 3 3 12 9 9 12 1 1 10 9 9 16 10 10 18 11 11 17 13 13 17 15 15 16 14 14 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 5 9 10 24 10 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 11 13 13 12 14 14 12 15 15 10 11 11 16 35 35 18 36 36 17 37 37 17 38 38 16 39 39 19 20 20 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 112.4692 111.8886 111.559 109.579 117.4575 108.068 103.6465 108.765 109.0354 109.7109 112.4708 107.8297 110.0767 109.6395 107.0266 109.5774 108.0127 112.6771 109.4027 109.8139 107.2753 111.1221 109.5564 109.3815 110.5744 109.6537 106.4357 111.1413 109.3287 109.6115 109.5528 110.5863 106.504 109.8707 110.1927 110.1764 110.1695 110.2275 106.1457 110.9876 128.2724 120.7346 108.6388 122.9705 128.3081 110.1041 121.0659 128.8259 127.5773 126.0125 106.3889 118.1887 120.6884 121.1167 128.3749 118.5963 113.024 118.2883 120.5133 121.1984 121.1372 119.2358 119.627 120.5816 119.5573 119.861 122.3274 118.2229 119.4242 120.113 120.0087 119.8645 120.1857 120.0601 119.7503 120.2638 119.6225 120.1109 120.1372 119.9393 119.9235 119.8733 120.1271 119.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 D127 D128 D129 D130 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 10 10 24 24 2 2 9 9 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 9 9 15 15 9 9 12 12 9 9 35 35 10 10 36 36 11 11 37 37 13 13 38 38 14 14 20 20 14 14 19 19 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 10 24 9 10 24 6 25 26 6 25 26 7 27 28 7 27 28 11 13 11 13 11 13 12 14 12 14 12 14 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 12 15 12 15 16 35 16 35 1 11 1 11 18 36 18 36 1 10 1 10 17 37 17 37 17 38 17 38 19 20 19 20 16 39 16 39 15 39 15 39 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 69.4023 -48.4382 -172.2274 -164.1063 78.0532 -45.736 -173.785 63.3412 -54.427 59.5466 -63.3271 178.9046 173.4567 54.3523 -63.9613 -59.5589 -178.6633 63.0231 -125.1624 55.6919 0.9914 -178.1544 116.901 -62.2448 117.3111 -65.7447 -3.6713 173.273 -119.3895 57.5548 -57.1454 -179.6268 64.0608 67.1328 -55.3486 -171.661 -175.3868 62.1318 -54.1806 57.2708 -63.7865 179.8178 175.5145 54.4572 -61.9385 -66.998 171.9447 55.5489 55.3009 176.8723 -66.3322 177.1915 -61.2372 55.5584 -65.7455 55.8258 172.6214 -55.402 -176.9872 66.2005 65.5236 -56.0616 -172.8739 -177.384 61.0308 -55.7815 2.1097 -178.5697 -178.6706 0.65 178.4751 -2.4195 -0.5969 178.5085 -173.4399 4.9501 9.8273 -171.7826 -177.4146 1.7336 -1.1053 178.0428 174.0383 -4.3843 -5.2147 176.3627 -0.1839 179.8913 178.9971 -0.9277 0.1053 -179.9589 -178.9961 0.9397 -44.1122 137.7369 136.7004 -41.4504 -0.308 179.8498 179.6163 -0.2259 0.3527 -179.8056 -179.5829 0.2588 -178.114 3.2381 0.0153 -178.6325 178.6503 -2.0662 0.4443 179.7277 -0.2921 -179.6863 178.3577 -1.0365 -0.6285 179.3634 -179.9141 0.0778 0.1104 -179.6659 179.5016 -0.2747 0.3505 -179.8729 -179.6415 0.1351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 14347 LenP2D= 45402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.13D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00494 0.00540 0.00574 0.00773 0.00818 0.01143 0.01173 0.01307 0.01449 0.01713 0.01842 0.02004 0.02033 0.02055 0.02069 0.02077 0.02077 0.02104 0.02107 0.02121 0.02127 0.02134 0.02147 0.02166 0.02178 0.02250 0.02321 0.02702 0.03470 0.03891 0.03982 0.04317 0.04436 0.04876 0.04989 0.05017 0.05507 0.05855 0.05916 0.06072 0.06623 0.06840 0.07907 0.07933 0.08001 0.08299 0.08752 0.08912 0.09106 0.11964 0.12285 0.14872 0.15506 0.15756 0.15943 0.15987 0.15993 0.16000 0.16000 0.16002 0.16003 0.16008 0.16149 0.16533 0.19238 0.21287 0.21655 0.21989 0.21999 0.22017 0.22243 0.22688 0.23509 0.24217 0.24556 0.24982 0.25217 0.26361 0.27497 0.28228 0.28253 0.28852 0.29282 0.30054 0.31158 0.31479 0.31839 0.31964 0.32352 0.32365 0.32427 0.32614 0.32740 0.32766 0.32982 0.33052 0.33083 0.33130 0.33196 0.34329 0.34770 0.34787 0.34909 0.34927 0.34968 0.34984 0.34999 0.35010 0.35034 0.35304 0.39298 0.41299 0.41594 0.41837 0.43747 0.44970 0.45023 0.45710 0.46024 0.46444 0.46723 0.48622 0.55353 0.81357 0.94131 RFO step: Lambda=-1.76380011D-08. 1 2 0.00043708 0.00000009 0.00000017 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.40584 2.81307 2.80451 2.79765 2.88421 2.94785 2.09715 2.91718 2.11397 2.08777 2.91854 2.09219 2.11856 2.92276 2.09208 2.09250 2.92255 2.09216 2.09258 2.09064 2.09770 2.67121 2.65865 2.83332 2.60999 2.81783 2.66935 2.67564 2.06903 2.77549 2.08193 2.66649 2.06903 2.68857 2.07142 2.07044 2.70056 2.70581 2.66394 2.06799 2.65925 2.07463 2.67457 2.07080 2.67550 2.07039 2.07107 2.01833 2.03240 1.95902 1.93299 2.05718 1.84652 1.79852 1.91997 1.90781 1.92440 1.94057 1.89590 1.90668 1.92208 1.87360 1.92412 1.89599 1.95497 1.92760 1.88256 1.87830 1.93633 1.90753 1.89737 1.92954 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0.00011 0.00011 0.00011 0.00011 0.00014 0.00014 0.00002 0.00000 0.00003 0.00005 0.00003 0.00006 0.00002 0.00000 0.00003 -0.00008 -0.00008 -0.00003 -0.00011 -0.00011 -0.00006 -0.00015 -0.00015 -0.00011 0.00006 0.00006 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 0.00000 -0.00005 -0.00006 -0.00004 -0.00003 -0.00005 -0.00002 -0.00006 -0.00007 -0.00005 -0.00006 0.00012 -0.00017 0.00001 -0.00013 -0.00011 0.00000 0.00002 -0.00005 -0.00015 -0.00005 -0.00014 -0.00022 -0.00014 -0.00022 -0.00014 0.00004 0.00013 -0.00016 -0.00007 -0.00002 -0.00004 0.00020 0.00018 -0.00001 -0.00002 -0.00003 -0.00004 0.00018 0.00019 0.00010 0.00011 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00004 0.00001 0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00005 -0.00008 -0.00004 -0.00007 0.00001 0.00002 0.00004 0.00004 0.00003 -0.00005 0.00006 -0.00002 -0.00002 -0.00006 -0.00003 -0.00006 0.00000 0.00003 0.00008 0.00012 0.00002 -0.00009 -0.00005 -0.00008 -0.00003 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 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0.00021 0.00026 0.00025 0.00024 0.00028 0.00000 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00006 -0.00005 0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00004 -0.00007 0.00001 -0.00007 -0.00005 -0.00013 -0.00002 -0.00010 0.00003 0.00002 0.00001 0.00005 0.00004 0.00003 0.00003 0.00002 0.00001 0.00003 0.00005 0.00003 0.00005 0.00006 0.00005 0.00006 0.00007 0.00006 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00007 0.00009 0.00017 -0.00014 -0.00005 -0.00025 -0.00016 0.00000 -0.00007 0.00006 -0.00002 0.00000 0.00003 -0.00006 -0.00003 -0.00001 0.00003 0.00003 0.00006 0.00000 -0.00001 -0.00009 -0.00009 -0.00001 0.00000 -0.00005 -0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00012 0.00005 0.00013 0.00006 -0.00004 -0.00003 -0.00004 -0.00003 -0.00010 -0.00009 -0.00003 -0.00002 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0.00019 0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00004 0.00000 0.00002 0.00015 0.00005 0.00015 0.00005 -0.00009 -0.00010 -0.00009 -0.00010 -0.00009 -0.00008 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00004 -0.00004 -0.00005 -0.00005 0.00010 0.00010 0.00005 0.00005 2.40579 2.81294 2.80444 2.79756 2.88422 2.94803 2.09713 2.91719 2.11398 2.08777 2.91854 2.09221 2.11855 2.92276 2.09209 2.09251 2.92253 2.09217 2.09259 2.09064 2.09771 2.67122 2.65863 2.83328 2.61003 2.81790 2.66932 2.67568 2.06904 2.77550 2.08191 2.66654 2.06904 2.68855 2.07142 2.07045 2.70060 2.70577 2.66394 2.06801 2.65927 2.07464 2.67460 2.07081 2.67550 2.07040 2.07107 2.01837 2.03244 1.95909 1.93308 2.05710 1.84658 1.79849 1.91995 1.90779 1.92447 1.94059 1.89587 1.90664 1.92208 1.87358 1.92416 1.89597 1.95498 1.92758 1.88258 1.87827 1.93632 1.90752 1.89739 1.92958 1.91224 1.87962 1.92598 1.89891 1.91017 1.91444 1.93137 1.88217 1.92543 1.92919 1.90739 1.92873 1.90592 1.86603 1.94105 2.24008 2.10183 1.89535 2.09767 2.28869 1.92604 2.12276 2.23436 2.25754 2.16348 1.86181 2.06653 2.10210 2.11448 2.35654 1.97930 1.94731 2.06116 2.09329 2.12873 2.11235 2.08897 2.08186 2.10153 2.09642 2.08522 2.19231 2.03048 2.06040 2.09860 2.07445 2.11009 2.11938 2.07801 2.08579 2.11088 2.08171 2.09059 2.09072 2.09504 2.09743 2.08640 2.09968 2.09711 1.16763 -0.89634 -3.03556 -2.75823 1.46099 -0.67823 -2.85573 1.30994 -0.74801 1.03804 -1.07948 -3.13742 2.84784 0.73346 -1.33890 -1.05241 3.11640 1.04404 -2.18375 0.93493 0.03163 -3.13288 2.06424 -1.10027 2.07827 -1.11538 -0.05585 3.03368 -2.09709 0.99244 -0.97179 -3.10393 1.13208 1.16581 -0.96633 -3.01350 -3.06375 1.08730 -0.95988 0.99553 -1.10565 3.12493 3.09094 0.98977 -1.06284 -1.14403 3.03797 0.98537 0.93770 3.07613 -1.15800 3.05693 -1.08782 0.96124 -1.15735 0.98108 3.03014 -0.94588 -3.08457 1.15071 1.14596 -0.99273 -3.04065 -3.06273 1.08177 -0.96614 0.00455 3.13926 -3.11620 0.01851 -3.13895 -0.01010 -0.02214 3.10671 -3.10988 0.06010 0.09147 -3.02173 3.10273 -0.04934 -0.10439 3.02672 3.12730 -0.04076 -0.00685 3.10827 -0.00322 -3.14001 3.13018 -0.00661 0.01140 -3.13216 -3.11736 0.02227 -0.01629 3.12653 3.13565 -0.00472 -0.00764 3.13919 3.12904 -0.00732 0.00356 3.13995 -3.13607 0.00031 3.14060 0.00853 -0.00224 -3.13431 -3.14071 0.00069 0.00202 -3.13978 0.00149 -3.13990 3.13337 -0.00802 -0.00101 3.14120 3.14079 -0.00019 -0.00043 3.14066 3.14096 -0.00114 0.00018 -3.14091 3.14116 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.002288 0.000437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.606397e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 12 3 4 5 9 10 24 6 25 26 7 27 28 8 29 30 8 31 32 33 34 11 13 12 14 12 15 16 35 18 36 17 37 17 38 39 19 20 21 40 22 41 23 42 23 43 44 1.2731 1.4886 1.4841 1.4805 1.5263 1.5599 1.1098 1.5437 1.1187 1.1048 1.5444 1.1071 1.1211 1.5467 1.1071 1.1073 1.5465 1.1071 1.1073 1.1063 1.1101 1.4135 1.4069 1.4993 1.3811 1.4911 1.4126 1.4159 1.0949 1.4687 1.1017 1.411 1.0949 1.4227 1.0961 1.0956 1.4291 1.4319 1.4097 1.0943 1.4072 1.0978 1.4153 1.0958 1.4158 1.0956 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 2 9 9 10 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 3 3 11 3 3 12 9 9 12 1 1 10 9 9 16 10 10 18 11 11 17 13 13 17 15 15 16 14 14 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 5 9 10 24 10 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 11 13 13 12 14 14 12 15 15 10 11 11 16 35 35 18 36 36 17 37 37 17 38 38 16 39 39 19 20 20 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 115.6419 116.4479 112.2434 110.752 117.8677 105.7979 103.0476 110.0064 109.3097 110.2598 111.1862 108.6268 109.2447 110.127 107.3496 110.2441 108.6324 112.0113 110.4431 107.863 107.6186 110.9437 109.2937 108.7111 110.5547 109.5644 107.6955 110.3485 108.7979 109.4462 109.6914 110.6579 107.8415 110.322 110.5318 109.2855 110.5082 109.1997 106.9165 111.2142 128.346 120.4269 108.5941 120.1971 131.1246 110.3514 121.6244 128.0228 129.3434 123.9604 106.6756 118.4027 120.4392 121.154 135.0255 113.4041 111.5681 118.0957 119.9348 121.9689 121.0293 119.6902 119.2804 120.4094 120.1172 119.4727 125.6137 116.3355 118.0508 120.2417 118.8567 120.8992 121.432 119.0609 119.5071 120.9447 119.2732 119.7821 119.7889 120.0365 120.1746 119.5417 120.3026 120.1557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 10 10 24 24 2 2 9 9 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 9 9 15 15 9 9 12 12 9 9 35 35 10 10 36 36 11 11 37 37 13 13 38 38 14 14 20 20 14 14 19 19 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 10 24 9 10 24 6 25 26 6 25 26 7 27 28 7 27 28 11 13 11 13 11 13 12 14 12 14 12 14 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 12 15 12 15 16 35 16 35 1 11 1 11 18 36 18 36 1 10 1 10 17 37 17 37 17 38 17 38 19 20 19 20 16 39 16 39 15 39 15 39 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 66.8877 -51.3701 -173.9407 -158.0591 83.683 -38.8875 -163.6228 75.0533 -42.8602 59.4844 -61.8394 -179.7529 163.1692 42.0238 -76.7161 -60.3091 178.5455 59.8055 -125.1216 53.5601 1.814 -179.5043 118.2766 -63.0418 119.0697 -63.9087 -3.2038 173.8178 -120.1609 56.8606 -55.6825 -177.8431 64.8611 66.7901 -55.3705 -172.6663 -175.5426 62.2968 -54.999 57.0422 -63.3471 179.0458 177.1011 56.7119 -60.8952 -65.5432 174.0676 56.4604 53.7246 176.2477 -66.35 175.1478 -62.3292 55.0731 -66.312 56.211 173.6133 -54.1915 -176.7284 65.9348 65.6601 -56.8768 -174.2136 -175.4775 61.9856 -55.3512 0.2619 179.8596 -178.539 1.0586 -179.8425 -0.5721 -1.2678 178.0026 -178.1794 3.4482 5.2385 -173.1339 177.7942 -2.8163 -5.9544 173.4351 179.1783 -2.3392 -0.3868 178.0957 -0.1835 -179.9086 179.3376 -0.3875 0.6539 -179.4603 -178.6111 1.2747 -0.9438 179.1262 179.6586 -0.2713 -0.4376 179.8636 179.2817 -0.4172 0.2025 179.9033 -179.6837 0.0171 179.9346 0.4855 -0.1365 -179.5856 -179.944 0.0453 0.1205 -179.8902 0.0903 -179.8984 179.528 -0.4608 -0.0555 179.9767 179.9553 -0.0126 -0.0223 179.9489 179.9664 -0.0625 0.0045 -179.9667 179.9723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:23,8,21,22,16,17,6,7,19,20,13,15,4,5,14,18,9,11,10,3,12,2,1/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s9;s1s10s11;s9;s10;s11;s13;s15s16;s14;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.667720 0.000000 3.644565 1.489595 0.000000 4.492400 1.499987 2.485306 0.000000 5.584794 1.500310 2.477124 2.480884 0.000000 5.977708 2.483516 3.826904 1.537088 2.932162 0.000000 6.846878 2.482523 3.821051 2.930255 1.538042 2.510347 0.000000 6.778964 2.930137 4.352205 2.532401 2.533481 1.533495 1.533499 0.000000 3.537596 2.462309 1.524004 3.034134 3.794288 4.345675 4.912249 5.260007 0.000000 2.437352 2.588206 1.538396 2.993209 3.259258 4.476920 4.661436 4.950304 2.407392 0.000000 2.408280 3.498874 2.421405 3.658449 4.794200 5.096702 5.973904 6.111018 1.413378 2.399722 0.000000 1.207234 3.582883 2.472576 3.627451 4.586881 5.158072 5.880791 5.957547 2.381559 1.505504 1.491608 0.000000 4.789388 3.121222 2.620496 3.727802 4.447910 4.714077 5.307232 5.712049 1.387445 3.770792 2.434545 3.697067 0.000000 3.076935 3.241610 2.528754 3.636977 3.326952 4.947018 4.721842 5.057449 3.694226 1.337386 3.703236 2.559564 5.018490 0.000000 3.075353 4.710546 3.739568 4.728655 6.087462 6.047189 7.171825 7.221900 2.439702 3.760811 1.388786 2.598293 2.839127 5.030475 0.000000 5.143338 4.429696 3.860157 4.774059 5.817172 5.722920 6.626892 6.886707 2.396321 4.745437 2.773780 4.250089 1.405403 6.060578 2.433903 0.000000 4.455567 5.078666 4.293908 5.197179 6.510936 6.314726 7.445058 7.557022 2.783773 4.745473 2.397799 3.832778 2.441538 6.069098 1.404337 1.397915 0.000000 3.138279 4.647288 3.936999 4.794994 4.663499 6.059240 5.955650 6.128392 4.918938 2.528382 4.590840 3.183728 6.290520 1.470491 5.768979 7.192810 6.977721 0.000000 2.790774 5.295813 4.665970 5.061990 5.528766 6.303026 6.689324 6.558297 5.386111 3.166522 4.767909 3.285560 6.767338 2.517023 5.760978 7.496050 7.073728 1.402574 0.000000 4.326703 5.649804 4.914567 5.996587 5.394774 7.185237 6.686414 7.040676 5.990588 3.656291 5.742607 4.393541 7.321434 2.470990 6.906850 8.265740 8.091099 1.408651 2.427500 0.000000 3.811972 6.679412 6.043141 6.405720 6.822656 7.578447 7.939561 7.763023 6.731804 4.529774 6.011028 4.529039 8.112120 3.790599 6.881084 8.773260 8.242678 2.427300 1.398636 2.796362 0.000000 5.038424 6.961212 6.233304 7.164743 6.714901 8.325352 7.938341 8.175569 7.218703 4.880536 6.802796 5.380285 8.573757 3.758699 7.856977 9.432059 9.122361 2.430373 2.799204 1.395072 2.420778 0.000000 4.829566 7.405563 6.714167 7.341629 7.337681 8.499320 8.497419 8.497249 7.541741 5.237236 6.921445 5.439726 8.926070 4.275890 7.849451 9.662300 9.193788 2.806357 2.424238 2.422394 1.396924 1.400136 0.000000 4.353899 2.125722 1.123328 3.436476 2.598133 4.608440 4.014216 4.884139 2.164690 2.180777 3.140452 3.215920 2.961812 2.835246 4.375989 4.241151 4.808637 4.238424 5.211292 4.938546 6.526296 6.307479 6.995224 0.000000 4.021392 2.181728 2.811000 1.111519 2.801156 2.184285 3.385472 2.842987 3.543279 2.721239 3.835886 3.373414 4.502912 3.083828 4.968056 5.493114 5.692176 4.012059 4.134003 5.255631 5.427755 6.322095 6.395995 3.780096 0.000000 4.168387 2.123663 2.669883 1.112637 3.427208 2.179500 3.921371 3.493168 2.614761 3.170322 3.055354 3.334996 3.183276 4.107969 3.902531 3.988735 4.297224 5.203328 5.303235 6.495442 6.640197 7.622125 7.686523 3.724019 1.788210 0.000000 6.018515 2.125500 2.661147 3.427673 1.111518 3.921847 2.176442 3.491149 3.965965 3.594921 5.076186 4.962007 4.495627 3.635970 6.353947 5.899696 6.691325 4.999098 6.050456 5.525449 7.318495 6.891250 7.683736 2.292413 3.806782 4.236652 0.000000 5.296177 2.185681 2.809409 2.802554 1.112978 3.384985 2.182838 2.839826 4.263677 3.037812 5.008329 4.460393 5.162684 2.686744 6.367048 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7.135741 6.869582 8.017126 7.205101 9.229355 8.537512 9.470401 4.049677 4.057282 4.158576 2.493097 3.082539 3.847865 2.664436 0.000000 7.915235 3.435448 4.672188 3.939564 2.179496 3.506557 1.107346 2.196900 5.827374 5.539848 6.941132 6.842106 6.158979 5.398401 8.176020 7.511421 8.415331 6.449218 7.716041 6.444254 8.755140 7.663834 8.743609 4.624340 4.188541 4.978443 2.530166 2.468119 4.358593 3.849702 1.789742 0.000000 8.193726 3.923699 5.410984 3.509336 3.503334 2.194620 2.194223 1.106320 6.148305 6.250551 7.121084 7.202327 6.299704 6.421371 8.127839 7.407450 8.246965 7.443040 8.436555 7.716114 9.502220 8.872618 9.708365 5.825527 3.855167 4.351054 4.355456 3.814782 2.559008 2.504971 2.510570 2.558011 0.000000 7.071938 3.360943 4.711817 2.835674 2.820223 2.181391 2.180180 1.110055 5.711718 5.161915 6.476851 6.209934 6.257022 5.074213 7.629958 7.435406 8.049975 5.904655 6.888176 6.098575 7.859841 7.183010 8.000371 5.206233 2.677662 3.849463 3.834112 2.622953 2.495559 3.094563 3.095077 2.497569 1.780689 0.000000 5.764920 3.052662 2.919500 3.817368 4.107164 4.369987 4.620941 5.182890 2.176907 4.338588 3.441696 4.560583 1.094882 5.467385 3.961511 2.192600 3.467450 6.900530 7.603229 7.855441 9.009914 9.224911 9.745667 3.047173 4.813514 3.550531 4.077554 5.072760 5.219388 3.782600 4.073126 5.576908 5.807120 5.999229 0.000000 4.272822 3.008271 2.625745 3.747433 2.768837 4.941249 4.231326 4.853275 4.057219 2.080903 4.425424 3.526186 5.258762 1.101711 5.826641 6.472404 6.712375 2.135554 3.478794 2.522238 4.594308 3.929367 4.783980 2.614000 3.372476 4.344717 2.801087 2.199502 5.647642 5.589185 4.930948 4.556606 5.926600 4.618511 5.437086 0.000000 2.869224 5.617108 4.601341 5.547022 6.989636 6.816430 8.065762 8.062819 3.453067 4.285381 2.176612 2.886281 3.961414 5.503926 1.094884 3.463582 2.196767 6.182316 5.839388 7.599697 7.007139 8.528697 8.273729 5.278811 5.790375 4.650201 7.247520 7.271738 7.069334 6.819976 8.115954 9.051063 8.954521 8.336119 5.055983 6.355955 0.000000 6.274225 5.219048 4.804884 5.547979 6.488392 6.112180 6.990271 7.259446 3.420762 5.818992 3.892600 5.369364 2.178013 7.149897 3.444904 1.096148 2.179720 8.437109 8.786241 9.610783 10.169886 10.889518 11.146624 5.109779 6.478646 4.828940 6.543084 7.354896 6.661321 5.429688 6.437653 8.006341 7.804962 8.056988 2.525380 7.416452 4.364240 0.000000 5.208222 6.190866 5.426017 6.235126 7.618128 7.138811 8.401131 8.465152 3.914037 5.810544 3.421839 4.772265 3.455633 7.175240 2.177827 2.181388 1.095632 8.169243 8.103923 9.520695 9.370059 10.617632 10.554517 5.950246 6.870803 5.276967 7.790281 8.225834 7.462030 6.741686 8.117263 9.452784 9.163803 9.033409 4.363924 7.780267 2.540579 2.497901 0.000000 1.991461 5.460088 4.591016 5.397743 6.068084 6.858569 7.420581 7.438257 5.037434 3.041723 4.197113 2.732490 6.416516 2.822353 5.041584 6.993218 6.413023 2.179300 1.094331 3.443474 2.183855 3.932663 3.452801 5.135678 4.752116 5.274678 6.385268 5.563309 7.087059 7.542222 8.072677 8.004772 8.516389 7.080215 7.175136 3.881404 4.843744 8.089297 7.194171 0.000000 5.557902 5.078672 4.834065 5.578198 4.498593 6.598852 5.697372 6.212528 6.223550 4.005490 6.391222 5.219792 7.464793 2.640881 7.740823 8.643488 8.765826 2.186915 3.447707 1.097849 3.910628 2.169646 3.435139 4.752249 4.904434 6.253458 4.504372 3.576112 7.147037 7.413400 6.575297 5.667387 7.199706 5.647528 7.643571 2.214950 8.090012 9.611073 9.801834 4.350153 0.000000 4.369058 7.688539 6.944906 7.555303 8.029156 8.897424 9.325090 9.278926 7.529294 5.389774 6.691998 5.237678 8.916796 4.738797 7.436312 9.487648 8.834453 3.449912 2.167667 3.908601 1.095822 3.439208 2.178230 7.375457 6.714678 7.555233 8.331320 7.292165 9.007503 9.715661 10.120270 9.727144 10.322543 8.696994 9.645558 5.579663 7.071142 10.583234 9.537252 2.507565 5.006450 0.000000 6.785161 7.422414 7.107030 7.686530 6.920677 8.699917 8.022744 8.330658 8.367059 5.988216 8.245446 6.871756 9.694776 4.637857 9.473847 10.757674 10.662068 3.465880 3.933971 2.173489 3.441577 1.095603 2.182710 7.112010 6.826827 8.268764 6.994629 5.920725 9.056773 9.615571 8.970514 7.917300 9.267881 7.580580 9.994872 4.584305 9.589044 11.782298 11.626772 5.028253 2.496356 4.347935 0.000000 6.340616 8.482653 7.944970 8.499936 8.379883 9.680649 9.584352 9.663326 8.898154 6.518314 8.372799 6.886396 10.301243 5.418080 9.359056 11.118217 10.699342 3.953257 3.449415 3.436418 2.183937 2.182804 1.095962 8.166060 7.567749 8.805536 8.585514 7.444969 9.861719 10.603118 10.504439 9.704908 10.653999 8.918153 10.838354 5.853071 9.183798 12.202716 11.524633 4.357373 4.340892 2.512613 2.517062 0.000000 0.3303942 0.1862881 0.1301535 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= 265 265 265 265 265 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 14230 LenP2D= 44912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.24D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 263 263 264 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -941.140922918154 -941.268772656248 -0.127849738094 -941.397977721863 -0.129205065615 -938.840416575638 2.557561146225 -941.193088420964 -2.352671845325 -941.488135101878 -0.295046680914 -941.505049947747 -0.016914845869 -941.507948740642 -0.002898792895 -941.508213346199 -0.000264605557 -941.508218473519 -0.000005127320 -941.508221961000 -0.000003487482 -941.508218960244 0.000003000756 -941.508229508302 -0.000010548057 -941.508229236627 0.000000271675 -941.508229551585 -0.000000314958 -941.508229556796 -0.000000005212 -941.508229557190 -0.000000000393 -941.508229557281 -0.000000000091 -941.508229557288 -0.000000000008 -941.508229557 19 9.375140798819e+02 -5.859794341295e+03 2.145539080465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. -5.77041871e-01 7.69965348e-01 -4.65294901e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.058084427 -0.044688532 0.047089209 0.012101523 0.007665421 -0.001792452 -0.007003960 -0.004776955 -0.007831161 -0.010146132 -0.004391553 -0.001482757 -0.011184729 -0.001768030 -0.001897712 -0.002987389 -0.001492137 0.005520157 -0.000005377 0.003454657 -0.005674382 -0.001727959 0.005825516 0.002330350 0.016709311 0.000232624 -0.001839601 -0.032027009 -0.008804943 0.005786119 0.002717975 0.011571228 -0.008325118 -0.053763517 0.034749351 -0.040567203 -0.007449228 0.004600047 -0.003548639 0.027007608 0.015508647 -0.009515691 -0.000427926 -0.012060671 0.007848407 -0.012404212 0.004212047 -0.005091059 0.002917685 -0.011124863 0.007525753 -0.009511008 0.003438987 -0.003264514 -0.002706478 -0.002520396 0.012669747 0.000493337 0.003997366 -0.004000634 -0.000655894 -0.001766185 0.009912820 0.007519898 -0.000076923 -0.007787309 0.010729372 -0.002022482 0.001064463 -0.001420116 0.004304448 0.007806249 0.003271574 0.001682416 -0.000977755 0.002231402 0.002880547 -0.002322526 0.000871416 -0.001106259 0.002438165 0.000324150 0.002754098 0.002956679 0.001280489 -0.000401513 0.001631170 0.000988091 -0.000822874 -0.001411762 0.000824655 -0.001840763 0.000704431 0.001761686 0.001010912 -0.001040561 -0.000606907 0.000819834 0.000085361 0.002376323 -0.001168467 0.000038805 -0.002042399 0.002838892 -0.002204868 -0.000928125 -0.006472322 -0.003896839 0.002107191 -0.002044454 0.001925508 -0.003885750 -0.001078597 -0.000418526 -0.002668060 -0.003753615 0.001615892 0.001622746 0.001925319 -0.000684271 -0.002214670 0.001967918 -0.005038854 0.001185448 -0.000795411 0.004164299 0.003581502 0.000330656 -0.003624096 0.005059035 -0.000792987 0.001124706 0.058084427 0.011837451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -941.527577175437 -941.527604857092 -0.000027681655 -941.527604458300 0.000000398792 -941.527605010980 -0.000000552680 -941.527605061886 -0.000000050905 -941.527605075705 -0.000000013820 -941.527605076494 -0.000000000789 -941.527605076530 -0.000000000036 -941.527605076548 -0.000000000017 -941.527605077 9 9.366127472289e+02 -5.804060310809e+03 2.118143987028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.745301 -13.993552 -9.980547 -9.944281 -9.924740 -9.922167 -9.921835 -9.919444 -9.918908 -9.916767 -9.915555 -9.914259 -9.913584 -9.912981 -9.912777 -9.911644 -9.911623 -9.909635 -9.905092 -9.896508 -9.892476 -9.891571 -9.889138 -0.935656 -0.849211 -0.795798 -0.780995 -0.748305 -0.715246 -0.707755 -0.686801 -0.679814 -0.675348 -0.665134 -0.621928 -0.607208 -0.562987 -0.560955 -0.555696 -0.544922 -0.525537 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13252 0.85916 0.97195 0.87296 1.21215 1.13316 1.02480 0.34731 0.35244 0.32978 1.15936 0.83092 0.82503 0.74776 1.20358 0.88747 0.92887 0.40125 0.05192 0.02820 1.17433 0.81388 0.72314 0.67794 0.86397 0.81150 0.93029 0.19700 0.00824 0.24016 1.17432 0.81419 0.72924 0.64766 0.92542 0.91731 0.79175 0.17973 0.11833 0.05857 1.17434 0.81419 0.73183 0.63741 0.89682 0.84267 0.88805 0.17029 0.05613 0.15095 1.17429 0.81422 0.72385 0.62479 0.89739 0.85621 0.90472 0.17350 0.05314 0.17073 1.17430 0.81421 0.72364 0.62707 0.90416 0.87718 0.87581 0.17919 0.09413 0.11840 1.17430 0.81428 0.72399 0.61544 0.91147 0.88661 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1.17441 0.81409 0.75436 0.53767 0.91987 0.85045 0.83532 0.00410 0.16959 0.19751 1.17440 0.81412 0.75250 0.54241 0.92380 0.85239 0.83354 0.06065 0.14867 0.14749 1.17444 0.81413 0.75765 0.53935 0.93911 0.83507 0.81908 0.14079 0.09264 0.12136 0.51142 0.24319 0.51100 0.29623 0.51681 0.25257 0.51721 0.27554 0.51232 0.31659 0.51354 0.29158 0.51219 0.28423 0.51203 0.28532 0.51372 0.29513 0.51552 0.26866 0.51286 0.29568 0.51387 0.22175 0.51861 0.26396 0.51201 0.21074 0.51556 0.25551 0.51534 0.25223 0.50149 0.17489 0.51674 0.26059 0.51570 0.25424 0.51622 0.25597 0.51578 0.25423 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.236229 -0.064348 -0.440464 -0.356516 -0.362694 -0.392845 -0.388076 -0.405620 0.362283 0.341126 0.195296 -0.174683 -0.431461 -0.406615 -0.406050 -0.220154 -0.228077 0.433448 -0.376310 -0.402281 -0.257367 -0.249966 -0.233613 0.245390 0.192776 0.230615 0.207244 0.171085 0.194878 0.203579 0.202652 0.191144 0.215819 0.191459 0.264382 0.217424 0.277251 0.228932 0.232425 0.323617 0.222676 0.230057 0.227817 0.229992 0.00000 -4.95403234e-01 1.02490201e+00 -6.06533252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2592 2.6050 -1.5417 3.2785 -117.1260 -133.4740 -134.8668 7.2476 -1.9178 -4.1770 11.3630 -4.9851 -6.3779 7.2476 -1.9178 -4.1770 46.8190 -7.6605 -41.4826 -23.5865 -25.6984 -4.4099 -0.0243 2.4199 -4.6882 -5.5114 -6054.5332 -3649.1650 -778.3394 158.1182 150.0931 81.6794 216.7599 96.1871 273.5263 -1687.8002 -1313.1135 -730.9276 -33.1526 -35.0270 9.3125 0 -941.5276051 7.355E-9 1.245E-5 8.4480815,-3.7063013,-4.7417802,5.3884305,-1.4258277,-3.1054722 C01 [X(C21H21N1O1)] -0.4954032 1.024902 -0.6065333 @ -0.000030401 0.000010794 -0.000014411 0.000024753 -0.000005618 -0.000000618 -0.000037131 0.000040865 -0.000020758 -0.000004086 -0.000003174 -0.000015041 -0.000007606 -0.000010029 0.000013966 0.000006006 -0.000000752 0.000000673 0.000004765 -0.000004353 0.000013183 -0.000006041 0.000002916 -0.000000464 -0.000002829 0.000000037 -0.000005138 0.000016018 -0.000028822 0.000048986 -0.000032831 0.000005173 -0.000000347 0.000045888 -0.000027823 0.000000710 0.000024594 0.000010392 -0.000010976 -0.000003283 0.000025040 -0.000030603 0.000030735 0.000005702 -0.000008198 -0.000008515 -0.000016505 0.000007071 -0.000023298 0.000004751 -0.000014232 0.000016873 0.000017304 -0.000002976 0.000001215 -0.000013680 0.000001163 -0.000015678 -0.000003888 0.000010153 -0.000008499 -0.000004913 0.000005354 0.000006064 -0.000003463 0.000003202 0.000005545 0.000003123 -0.000001998 0.000002456 0.000002359 0.000004261 0.000001321 -0.000000809 0.000004469 0.000000631 0.000000277 -0.000003232 0.000001245 0.000001298 0.000000462 0.000001103 -0.000000598 0.000002490 -0.000001937 -0.000004404 0.000005085 -0.000002047 0.000001080 0.000001950 -0.000001466 0.000005248 0.000003461 0.000002265 0.000003109 0.000001335 0.000003000 0.000001713 0.000003604 0.000002377 0.000000241 0.000006973 -0.000007048 0.000002449 -0.000002350 -0.000000590 -0.000005755 -0.000000151 -0.000005517 -0.000003673 -0.000003142 -0.000001469 0.000004485 -0.000008963 0.000000684 -0.000004107 -0.000006265 -0.000002019 -0.000002682 0.000002679 0.000000506 0.000001585 -0.000000053 -0.000000450 -0.000005280 0.000000556 0.000003199 0.000001000 0.000003671 0.000001499 -0.000000614 0.000004458 282.2307999999998 AuxInfo=1/0/N:23,8,21,22,16,17,6,7,19,20,13,15,4,5,14,18,9,11,10,3,12,2,1/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s9;s1s10s11;s9;s10;s11;s13;s15s16;s14;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000274302 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:23,8,21,22,16,17,6,7,19,20,13,15,4,5,14,18,9,11,10,3,12,2,1/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s9;s1s10s11;s9;s10;s11;s13;s15s16;s14;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15204.inp" -scrdir="/scratch/" chk=000274302-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000232 0.000052 0.090743 0.026070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.204231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1807.7759642689 272 636 272 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:23,8,21,22,16,17,6,7,19,20,13,15,4,5,14,18,9,11,10,3,12,2,1/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s9;s1s10s11;s9;s10;s11;s13;s15s16;s14;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.791398 0.000000 3.731871 1.488615 0.000000 4.741464 1.484083 2.516057 0.000000 5.811249 1.480455 2.524049 2.461229 0.000000 6.248972 2.484384 3.836430 1.543706 2.934477 0.000000 7.122110 2.481798 3.839808 2.941744 1.544427 2.538784 0.000000 7.147460 2.927765 4.398275 2.545991 2.537360 1.546660 1.546549 0.000000 3.595450 2.481025 1.526256 3.076615 3.812227 4.303477 4.867310 5.242314 0.000000 2.507798 2.611564 1.559937 3.093178 3.396240 4.604865 4.822675 5.162768 2.416169 0.000000 2.442381 3.516417 2.426709 3.734403 4.847678 5.107481 5.991580 6.171840 1.413543 2.398860 0.000000 1.273113 3.611423 2.484539 3.754691 4.701039 5.280768 6.012374 6.157770 2.384878 1.499328 1.491130 0.000000 4.851775 3.145685 2.640684 3.728110 4.423958 4.569833 5.160656 5.567639 1.406898 3.801300 2.447813 3.716349 0.000000 3.216633 3.237303 2.551137 3.722064 3.454695 5.108832 4.918037 5.317779 3.731039 1.381148 3.756899 2.622874 5.071925 0.000000 3.072953 4.750056 3.770817 4.808384 6.148366 6.034584 7.175396 7.257853 2.467261 3.779965 1.412560 2.610301 2.866830 5.107883 0.000000 5.187447 4.463185 3.889741 4.787846 5.805430 5.572535 6.483657 6.739762 2.424697 4.779759 2.796519 4.274112 1.415886 6.130611 2.459178 0.000000 4.466170 5.122881 4.331016 5.248126 6.541501 6.229637 7.376755 7.498851 2.818579 4.774990 2.421518 3.850585 2.470968 6.148588 1.411047 1.422732 0.000000 3.471715 4.623838 3.995382 4.877865 4.715633 6.216544 6.095166 6.357894 5.047636 2.633398 4.791704 3.409343 6.430201 1.468727 6.015774 7.382082 7.209601 0.000000 2.972281 5.573806 4.820849 5.602015 5.915250 7.000356 7.269744 7.357075 5.554300 3.283255 4.931830 3.441984 6.960166 2.577576 5.929889 7.695796 7.257943 1.429077 0.000000 4.899262 5.366567 4.951740 5.701894 5.063476 6.859818 6.333493 6.686984 6.194101 3.820630 6.116148 4.794461 7.525486 2.464397 7.389258 8.588225 8.532068 1.431852 2.452949 0.000000 4.169929 6.894661 6.205334 6.863998 7.106459 8.190406 8.410947 8.450768 6.962540 4.681794 6.295935 4.807178 8.367841 3.844886 7.213056 9.076551 8.573307 2.461458 1.409697 2.812780 0.000000 5.707232 6.731896 6.310931 6.948653 6.420345 8.073338 7.621214 7.878480 7.484320 5.077328 7.261766 5.854134 8.844359 3.777872 8.453155 9.844234 9.674790 2.476282 2.838373 1.407217 2.446156 0.000000 5.411753 7.402707 6.849717 7.462297 7.333224 8.678392 8.575861 8.692269 7.821018 5.431873 7.342979 5.863499 9.221647 4.322400 8.380623 10.066758 9.697615 2.857301 2.458103 2.442215 1.415324 1.415813 0.000000 4.422072 2.084959 1.109763 3.419228 2.587823 4.562235 3.953894 4.855319 2.172557 2.193143 3.157502 3.224260 2.997218 2.833317 4.428604 4.293800 4.872383 4.261835 5.236214 5.025843 6.568937 6.406555 7.078033 0.000000 4.466532 2.157289 2.929291 1.118664 2.759184 2.184677 3.375851 2.842020 3.708045 2.952979 4.075890 3.680993 4.610761 3.257613 5.214645 5.631756 5.891388 4.170195 4.850198 4.936521 6.016473 6.090061 6.563898 3.833352 0.000000 4.273660 2.114352 2.644504 1.104802 3.404454 2.185712 3.934002 3.504921 2.635741 3.139931 3.065811 3.339742 3.219404 4.073866 3.935940 4.037820 4.346076 5.198926 5.689798 6.224727 6.990191 7.433761 7.772508 3.683702 1.791394 0.000000 6.119520 2.113020 2.652455 3.407269 1.107140 3.938623 2.192137 3.504146 3.952466 3.624241 5.070921 4.975468 4.486907 3.630465 6.371761 5.901647 6.709911 4.916483 6.190477 5.173269 7.373950 6.549213 7.538635 2.233812 3.752019 4.216131 0.000000 5.667303 2.166262 2.965183 2.755825 1.121092 3.343569 2.168942 2.801066 4.391163 3.316256 5.187868 4.714008 5.235807 2.965813 6.551680 6.578796 7.143055 3.997647 5.252383 4.165285 6.328562 5.467238 6.430199 3.107451 2.580207 3.757464 1.798327 0.000000 6.523462 3.436659 4.665219 2.176698 3.927122 1.107084 3.505274 2.195487 5.006936 5.208244 5.595557 5.708793 5.297954 5.690008 6.399816 6.129737 6.634856 6.639969 7.270422 7.305680 8.382791 8.415620 8.909798 5.500919 2.478565 2.530344 4.976881 4.144737 0.000000 6.686993 2.760340 4.040097 2.169299 3.360214 1.107304 2.828603 2.182951 4.221807 5.074598 5.169479 5.637990 4.137296 5.764661 5.947082 5.057151 5.888507 6.990947 7.769910 7.700999 9.026510 8.969295 9.574701 4.683777 3.091086 2.474306 4.184450 4.042417 1.788013 0.000000 7.538239 2.747075 4.031886 3.353018 2.170926 2.824815 1.107124 2.184358 4.810772 5.272376 6.074162 6.350601 4.800974 5.578464 7.144392 6.081666 7.135742 6.869582 8.017126 7.205100 9.229355 8.537512 9.470401 4.049677 4.057283 4.158576 2.493097 3.082538 3.847865 2.664436 0.000000 7.915235 3.435448 4.672188 3.939564 2.179496 3.506557 1.107346 2.196900 5.827374 5.539848 6.941132 6.842105 6.158979 5.398401 8.176019 7.511420 8.415330 6.449217 7.716040 6.444253 8.755140 7.663834 8.743609 4.624339 4.188541 4.978443 2.530165 2.468118 4.358594 3.849701 1.789742 0.000000 8.193726 3.923699 5.410985 3.509337 3.503334 2.194620 2.194223 1.106320 6.148305 6.250552 7.121085 7.202328 6.299705 6.421372 8.127839 7.407450 8.246965 7.443040 8.436555 7.716114 9.502220 8.872618 9.708366 5.825528 3.855168 4.351054 4.355456 3.814782 2.559008 2.504971 2.510570 2.558012 0.000000 7.071938 3.360943 4.711817 2.835675 2.820223 2.181391 2.180180 1.110056 5.711719 5.161915 6.476851 6.209934 6.257022 5.074214 7.629958 7.435407 8.049975 5.904655 6.888176 6.098574 7.859841 7.183010 8.000371 5.206233 2.677663 3.849463 3.834111 2.622952 2.495559 3.094564 3.095077 2.497569 1.780689 0.000000 5.764921 3.052662 2.919500 3.817369 4.107164 4.369987 4.620941 5.182890 2.176907 4.338589 3.441697 4.560584 1.094883 5.467386 3.961511 2.192600 3.467450 6.900530 7.603229 7.855441 9.009914 9.224911 9.745668 3.047174 4.813514 3.550532 4.077554 5.072760 5.219388 3.782600 4.073126 5.576908 5.807121 5.999229 0.000000 4.272822 3.008271 2.625746 3.747433 2.768837 4.941249 4.231326 4.853275 4.057220 2.080903 4.425424 3.526186 5.258763 1.101712 5.826641 6.472404 6.712375 2.135553 3.478794 2.522237 4.594308 3.929367 4.783980 2.614000 3.372475 4.344717 2.801088 2.199502 5.647642 5.589185 4.930948 4.556606 5.926601 4.618511 5.437087 0.000000 2.869224 5.617108 4.601341 5.547022 6.989636 6.816429 8.065763 8.062820 3.453067 4.285381 2.176612 2.886281 3.961415 5.503926 1.094885 3.463583 2.196767 6.182315 5.839387 7.599697 7.007139 8.528696 8.273728 5.278811 5.790374 4.650201 7.247520 7.271738 7.069334 6.819976 8.115954 9.051063 8.954521 8.336119 5.055984 6.355956 0.000000 6.274225 5.219048 4.804884 5.547979 6.488392 6.112180 6.990271 7.259446 3.420762 5.818993 3.892601 5.369365 2.178013 7.149897 3.444904 1.096148 2.179721 8.437108 8.786240 9.610782 10.169886 10.889517 11.146624 5.109779 6.478646 4.828940 6.543084 7.354896 6.661321 5.429688 6.437654 8.006340 7.804962 8.056989 2.525380 7.416452 4.364241 0.000000 5.208222 6.190866 5.426016 6.235126 7.618127 7.138810 8.401131 8.465151 3.914037 5.810544 3.421839 4.772265 3.455633 7.175240 2.177826 2.181388 1.095632 8.169242 8.103922 9.520694 9.370058 10.617631 10.554517 5.950246 6.870803 5.276967 7.790280 8.225833 7.462030 6.741686 8.117263 9.452784 9.163803 9.033409 4.363924 7.780267 2.540579 2.497902 0.000000 1.991461 5.460088 4.591016 5.397742 6.068083 6.858568 7.420581 7.438257 5.037435 3.041723 4.197113 2.732490 6.416516 2.822352 5.041584 6.993219 6.413023 2.179300 1.094331 3.443475 2.183855 3.932663 3.452802 5.135678 4.752115 5.274678 6.385269 5.563310 7.087059 7.542222 8.072677 8.004772 8.516389 7.080215 7.175136 3.881404 4.843744 8.089297 7.194170 0.000000 5.557902 5.078672 4.834066 5.578198 4.498593 6.598852 5.697372 6.212528 6.223550 4.005490 6.391222 5.219791 7.464793 2.640881 7.740823 8.643488 8.765826 2.186915 3.447707 1.097848 3.910627 2.169646 3.435139 4.752249 4.904434 6.253458 4.504373 3.576112 7.147037 7.413400 6.575297 5.667386 7.199706 5.647527 7.643571 2.214950 8.090011 9.611073 9.801833 4.350153 0.000000 4.369058 7.688539 6.944906 7.555302 8.029155 8.897423 9.325090 9.278926 7.529294 5.389774 6.691997 5.237677 8.916796 4.738796 7.436313 9.487648 8.834452 3.449912 2.167667 3.908601 1.095822 3.439207 2.178229 7.375456 6.714677 7.555233 8.331320 7.292165 9.007503 9.715661 10.120270 9.727143 10.322543 8.696994 9.645558 5.579663 7.071142 10.583234 9.537252 2.507565 5.006449 0.000000 6.785161 7.422415 7.107031 7.686530 6.920678 8.699917 8.022744 8.330659 8.367060 5.988216 8.245446 6.871756 9.694777 4.637857 9.473847 10.757675 10.662068 3.465880 3.933972 2.173489 3.441577 1.095603 2.182711 7.112010 6.826827 8.268764 6.994629 5.920726 9.056774 9.615571 8.970514 7.917300 9.267882 7.580581 9.994873 4.584305 9.589044 11.782298 11.626772 5.028254 2.496356 4.347935 0.000000 6.340616 8.482653 7.944971 8.499936 8.379883 9.680649 9.584352 9.663327 8.898155 6.518314 8.372799 6.886396 10.301243 5.418079 9.359057 11.118217 10.699342 3.953257 3.449416 3.436418 2.183938 2.182804 1.095962 8.166060 7.567749 8.805537 8.585515 7.444970 9.861720 10.603118 10.504440 9.704908 10.654000 8.918154 10.838355 5.853071 9.183799 12.202717 11.524633 4.357374 4.340892 2.512613 2.517062 0.000000 C21H21NO 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 0 282.2307999999998 AuxInfo=1/0/N:23,8,21,22,16,17,6,7,19,20,13,15,4,5,14,18,9,11,10,3,12,2,1/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:44O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s3;s3;s9;s1s10s11;s9;s10;s11;s13;s15s16;s14;s18;s18;s19;s20;s21s22;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3303943 0.1862881 0.1301535 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= 16290 NPrTT= 83167 LenC2= 14230 LenP2D= 44912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.24D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 264 264 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -941.182922858188 -941.298773207996 -0.115850349809 -941.383255971614 -0.084482763617 -938.924769322980 2.458486648633 -941.239249988733 -2.314480665753 -941.492824736548 -0.253574747815 -941.515178841611 -0.022354105063 -941.526953460868 -0.011774619257 -941.527531229716 -0.000577768848 -941.527551454288 -0.000020224571 -941.527561772228 -0.000010317941 -941.527573499672 -0.000011727443 -941.527573826976 -0.000000327305 -941.527573678854 0.000000148122 -941.527573997719 -0.000000318865 -941.527574023755 -0.000000026036 -941.527574024766 -0.000000001011 -941.527574024942 -0.000000000177 -941.527574024972 -0.000000000030 -941.527574024993 -0.000000000021 -941.527574025 20 9.366129060960e+02 -5.804060384542e+03 2.118143940152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448800. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.22D+03 2.22D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.84D+02 2.15D+00. 132 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 7.75D-01 8.08D-02. 132 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.04D-04 1.56D-03. 85 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 3.42D-08 2.26D-05. 7 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.72D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.79D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 622 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.549 30.552 249.201 12.259 -33.227 146.311 733.377 66.241 473.284 41.835 -116.917 272.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5180.200S 2018-03-12T12:45:58.000+01:00 -18.74531 -13.99356 -9.98055 -9.94427 -9.92474 -9.92217 -9.92183 -9.91945 -9.91891 -9.91675 -9.91555 -9.91426 -9.91359 -9.91299 -9.91278 -9.91164 -9.91162 -9.90963 -9.90509 -9.89650 -9.89248 -9.89158 -9.88914 -0.93566 -0.84921 -0.79580 -0.78099 -0.74830 -0.71525 -0.70776 -0.68680 -0.67982 -0.67534 -0.66513 -0.62193 -0.60721 -0.56299 -0.56096 -0.55569 -0.54492 -0.52554 -0.51994 -0.49117 -0.48343 -0.46034 -0.45193 -0.43542 -0.43007 -0.42310 -0.41074 -0.40425 -0.39783 -0.39184 -0.39009 -0.38147 -0.37650 -0.37447 -0.36923 -0.36415 -0.35650 -0.34942 -0.34656 -0.33937 -0.33453 -0.32608 -0.31929 -0.31824 -0.30883 -0.30457 -0.30015 -0.29294 -0.28267 -0.27645 -0.27245 -0.26714 -0.23457 -0.23147 -0.22742 -0.20825 -0.19741 -0.16509 -0.11079 -0.05845 -0.04602 -0.03776 -0.00931 0.03236 0.07029 0.09022 0.09450 0.09858 0.10098 0.10228 0.10571 0.11064 0.11501 0.11727 0.12573 0.12932 0.13077 0.13499 0.13694 0.14225 0.14461 0.14997 0.15937 0.16282 0.16622 0.17435 0.17919 0.18319 0.19249 0.19513 0.19894 0.20336 0.20611 0.21019 0.21342 0.21786 0.22407 0.23013 0.23138 0.24068 0.24619 0.25518 0.25883 0.25975 0.26180 0.26713 0.27385 0.27866 0.28318 0.28935 0.29153 0.29822 0.29937 0.30718 0.31516 0.32374 0.32879 0.33201 0.33861 0.34269 0.34420 0.34812 0.35366 0.35860 0.36411 0.36512 0.36962 0.37628 0.37851 0.37971 0.38618 0.38762 0.39767 0.39989 0.40543 0.40833 0.41171 0.41602 0.42222 0.43290 0.43613 0.43858 0.44441 0.45234 0.46155 0.46512 0.46898 0.48011 0.48332 0.49097 0.49921 0.50615 0.51162 0.52926 0.53357 0.54617 0.54811 0.57027 0.57965 0.58731 0.59702 0.60698 0.61624 0.62272 0.63022 0.64332 0.65704 0.66570 0.69206 0.69552 0.70481 0.72825 0.74555 0.75012 0.76818 0.79341 0.81007 0.83756 0.84644 0.86658 0.87527 0.89288 0.90581 0.91398 0.91901 0.93249 0.94217 0.94691 0.95452 0.98267 0.98485 0.99522 1.00689 1.01745 1.02018 1.02917 1.03802 1.06790 1.07744 1.09938 1.10578 1.10861 1.13363 1.13536 1.14482 1.15575 1.16491 1.16891 1.17946 1.18850 1.19253 1.21121 1.23072 1.24393 1.26375 1.29953 1.30691 1.36721 1.38533 1.45407 1.46617 1.46902 1.48144 1.50193 1.57196 1.79964 22.28659 22.41222 22.48715 22.49929 22.52885 22.55650 22.57748 22.58199 22.59876 22.61356 22.64233 22.65113 22.67091 22.67814 22.67915 22.69659 22.71430 22.73012 22.77840 22.79725 22.80423 31.54935 41.58052 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.236194 -0.064636 -0.440292 -0.356508 -0.362593 -0.392845 -0.388117 -0.405665 0.362273 0.341531 0.195188 -0.174834 -0.431610 -0.406615 -0.406037 -0.220076 -0.228128 0.433466 -0.376181 -0.402377 -0.257424 -0.249925 -0.233611 0.245315 0.192748 0.230578 0.207231 0.171122 0.194894 0.203589 0.202661 0.191158 0.215826 0.191486 0.264432 0.217428 0.277283 0.228896 0.232452 0.323543 0.222710 0.230083 0.227795 0.229978 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 O N C C C C C C C C C C C C C C C C C C C C C -0.236194 -0.064636 -0.194976 0.066819 0.015760 0.005638 0.005702 0.001648 0.362273 0.341531 0.195188 -0.174834 -0.167177 -0.189187 -0.128754 0.008820 0.004323 0.433466 -0.052639 -0.179667 -0.027341 -0.022131 -0.003632 0.00000 -5.00719979e-01 1.11330761e+00 -4.17108522e-01 3.88548534e+02 3.05522976e+01 2.49200667e+02 1.22587814e+01 -3.32267969e+01 1.46310786e+02 -8.5843 -5.1565 -2.9767 -0.0009 -0.0004 0.0002 10.5176 38.9817 49.0763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7398 38.9769 49.0159 60.2570 66.2013 101.5321 116.8928 133.5934 156.4355 200.2306 215.1039 242.8146 261.3141 277.1461 278.6833 298.9991 328.5143 369.9984 388.1463 407.9222 443.5384 448.3846 454.1025 494.8226 510.4280 527.3366 549.2774 564.1350 607.6664 618.6634 639.2582 681.7377 702.3616 709.9657 740.7461 754.2464 769.5669 787.8035 808.4955 815.5871 828.1326 846.1096 855.8978 861.6646 874.0015 896.8640 916.6917 933.5717 956.8929 958.5489 965.3660 970.9717 987.6418 989.9951 992.5772 1000.3469 1016.3907 1030.1813 1033.0640 1040.2985 1060.8150 1080.2150 1081.9867 1091.6793 1104.8897 1121.1065 1145.8544 1158.5701 1162.8901 1173.2783 1179.2068 1193.7216 1199.0595 1203.8949 1221.6771 1256.3581 1260.0171 1266.9161 1281.3963 1297.9760 1314.3821 1331.8856 1336.6193 1338.6598 1346.1916 1359.1962 1370.4819 1375.4335 1401.4944 1407.8082 1445.9374 1449.6814 1451.5443 1459.6279 1461.0924 1465.5626 1468.7179 1479.6857 1481.1470 1553.6400 1578.0769 1597.3811 1608.7284 1614.5608 1626.2556 2839.9215 2871.1624 2967.9557 2970.2347 2984.2525 2985.5220 3015.6651 3034.3286 3041.5000 3046.3276 3055.1589 3068.7217 3112.1239 3126.1393 3128.2529 3136.8354 3143.3001 3146.3350 3154.6091 3162.1431 3166.2152 4.2976 4.3304 3.2680 4.5163 4.1619 4.7205 4.5402 5.2661 3.5344 3.8915 3.1253 4.1946 4.0362 3.7517 3.2462 3.4516 4.3998 3.2633 1.9851 2.9052 3.3481 3.2163 3.1888 2.3528 2.8369 6.9198 6.5697 5.8678 2.8884 5.8597 5.5283 4.6822 1.7437 5.4498 4.3649 1.5952 1.9071 2.9051 1.5182 4.3135 3.4745 2.6521 1.6078 1.2591 2.8089 1.5725 1.8022 1.7540 1.4798 3.7774 1.6442 1.4628 5.7977 1.4294 2.4187 1.3445 1.9982 2.2289 1.3181 2.1710 3.5968 1.5447 2.0318 1.8595 2.0457 2.9715 1.2534 2.0524 1.1977 1.0824 1.3360 1.9929 1.5239 1.1752 2.8875 1.7097 1.5824 1.1983 1.5832 1.4862 1.4532 1.3210 1.5148 1.4226 1.4437 1.4211 1.9201 1.7729 7.9111 2.1674 2.0818 1.0963 2.5102 1.0931 2.6368 1.0940 1.0822 1.1013 2.1348 9.4792 5.8340 7.5626 5.7911 7.0084 7.7921 1.0690 1.0701 1.0626 1.0828 1.0618 1.0609 1.0877 1.0960 1.0900 1.1028 1.1037 1.0859 1.0876 1.0874 1.0857 1.0931 1.0896 1.0961 1.0952 1.1013 1.1001 0.0002 0.0039 0.0046 0.0097 0.0107 0.0287 0.0366 0.0554 0.0510 0.0919 0.0852 0.1457 0.1624 0.1698 0.1485 0.1818 0.2798 0.2632 0.1762 0.2848 0.3881 0.3810 0.3874 0.3394 0.4355 1.1338 1.1678 1.1003 0.6284 1.3214 1.3311 1.2821 0.5068 1.6185 1.4111 0.5347 0.6654 1.0623 0.5847 1.6905 1.4039 1.1187 0.6939 0.5508 1.2642 0.7452 0.8923 0.9007 0.7983 2.0449 0.9028 0.8126 3.3320 0.8254 1.4040 0.7927 1.2162 1.3937 0.8288 1.3843 2.3848 1.0620 1.4014 1.3057 1.4714 2.2005 0.9696 1.6231 0.9543 0.8779 1.0946 1.6732 1.2909 1.0035 2.5391 1.5900 1.4802 1.1333 1.5317 1.4753 1.4791 1.3807 1.5945 1.5020 1.5415 1.5468 2.1248 1.9761 9.1552 2.5309 2.5644 1.3574 3.1161 1.3721 3.3165 1.3845 1.3754 1.4207 2.7594 13.4811 8.5601 11.3694 8.8303 10.7642 12.1417 5.0798 5.1976 5.5150 5.6283 5.5716 5.5717 5.8283 5.9456 5.9407 6.0298 6.0696 6.0250 6.2066 6.2609 6.2601 6.3371 6.3431 6.3931 6.4217 6.4883 6.4980 0.9977 0.1579 0.7187 1.2614 0.1090 0.7165 0.3797 1.3670 0.7916 0.5482 1.1308 1.0438 0.4330 0.9063 3.8324 0.4842 10.5637 0.8107 4.2258 0.1802 3.3980 2.4447 3.1996 0.3257 6.4014 11.3731 13.5995 3.8869 2.5383 0.3369 2.5720 2.2667 54.2197 2.6169 20.6931 60.5886 69.6271 2.4878 0.3424 2.6185 2.1057 0.5853 14.0465 1.1463 6.8179 0.7083 4.5018 5.8009 15.6490 74.9506 17.5886 7.0041 2.8320 1.7808 21.7163 0.1722 0.2184 10.7325 3.4475 3.9750 17.0241 7.0690 28.1078 29.2457 10.3765 7.0622 7.1440 9.1914 13.8219 1.7230 16.5768 29.1403 14.6455 14.4464 44.2335 31.8583 26.7906 3.8716 14.9720 2.0668 22.9430 0.5222 7.3416 1.3937 0.4529 6.5021 16.1077 9.9278 31.2928 41.0072 36.2356 6.1032 19.7904 14.4900 0.9763 18.7628 2.1167 4.4370 25.8147 140.4694 15.4872 27.9552 45.3203 64.1115 151.3408 56.9925 55.4326 33.2977 14.5100 37.0273 34.4801 58.2439 73.9180 22.4100 10.0125 79.1097 14.4538 9.1953 10.5488 1.5658 32.9842 8.9408 24.3274 14.1626 71.4051 34.3968 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.11 0.19 -0.03 0.00 0.00 0.01 0.01 -0.01 -0.12 -0.06 0.01 0.07 0.00 0.10 -0.11 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