Gaussian 09 GINC-KIMIK2031 CBGUSER 000157654 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.22899999999976 0 1 AuxInfo=1/0/N:26,8,9,10,18,25,22,23,20,21,14,15,11,12,13,7,17,19,16,24,6,5,1,4,3,2/E:(2,3,4)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:51O1OOO1NCC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;;s11s13;s12s13;s1s5s13;s5;s5;s2s17;s17;s19;s20;s21s22;s2s3s4;s3;s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27197.inp" -scrdir="/scratch/" chk=000157654.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000157654 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 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 17 17 18 18 18 19 20 20 21 21 22 22 23 25 25 25 26 26 26 16 19 24 24 25 24 16 17 18 7 8 9 10 11 12 27 28 29 30 31 32 33 34 35 14 36 15 37 14 15 16 38 39 19 20 40 41 42 21 22 43 23 44 23 45 46 26 47 48 49 50 51 1.2395 1.3633 1.4016 1.3632 1.4312 1.2246 1.421 1.451 1.4716 1.5375 1.5455 1.5442 1.544 1.3724 1.3724 1.0964 1.0972 1.0965 1.0954 1.0965 1.0965 1.0964 1.0954 1.0966 1.3949 1.0824 1.3949 1.0844 1.3949 1.3948 1.4544 1.0871 1.0871 1.3679 1.3692 1.0939 1.0921 1.0943 1.395 1.3949 1.0823 1.3948 1.0871 1.3948 1.0862 1.0862 1.5139 1.0949 1.0959 1.0947 1.0951 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 19 24 16 16 17 7 7 7 8 8 9 6 6 11 6 6 6 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 7 7 14 7 7 15 14 14 15 11 11 13 12 12 13 1 1 5 5 5 19 5 5 5 40 40 41 2 2 17 17 17 22 19 19 23 20 20 23 21 21 22 2 2 3 3 3 3 26 26 47 25 25 25 49 49 50 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 17 18 18 8 9 10 9 10 10 11 12 12 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 36 36 15 37 37 15 16 16 13 38 38 13 39 39 5 13 13 19 20 20 40 41 42 41 42 42 17 21 21 22 43 43 23 44 44 23 45 45 22 46 46 3 4 4 26 47 48 47 48 48 49 50 51 50 51 51 114.294 115.566 119.7373 120.5276 119.7351 113.869 109.6625 109.6638 107.161 107.1688 109.19 118.3516 118.3131 123.3353 111.9941 110.748 111.9917 106.5323 108.7484 106.5314 112.4495 111.0784 111.0921 106.8369 107.487 107.6528 111.0892 112.4517 111.0959 106.8391 107.645 107.4747 118.331 124.7718 116.8971 118.333 122.9616 118.7054 120.0064 119.9729 120.0207 119.9954 119.4349 120.5697 119.9989 119.4022 120.5989 125.0652 116.0257 118.9089 118.6994 117.3645 123.9362 109.2437 111.3062 110.9078 107.5902 112.0446 105.6757 122.8653 119.0938 118.0408 118.0168 125.331 116.3623 120.0028 121.0481 118.9367 120.003 120.052 119.9289 120.0005 120.0103 119.9865 108.9647 125.1781 125.8571 109.0084 107.1819 111.9247 109.8058 111.6537 107.1431 111.025 110.6737 110.7908 106.8939 108.5851 108.7521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 19 19 25 25 24 24 24 17 17 18 18 16 16 18 18 16 16 16 17 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 36 36 7 7 37 37 15 15 16 16 14 14 16 16 14 14 15 15 5 5 20 20 5 5 19 19 2 2 17 17 17 17 43 43 19 19 44 44 20 20 45 45 3 3 3 47 47 47 48 48 48 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 19 19 24 24 24 24 25 25 25 16 16 16 16 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 17 21 3 4 2 4 26 47 48 1 13 1 13 19 20 19 20 40 41 42 40 41 42 11 12 11 12 11 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 36 14 36 15 37 15 37 13 38 13 38 13 39 13 39 11 38 11 38 12 39 12 39 1 5 1 5 2 21 2 21 22 43 22 43 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 46 49 50 51 49 50 51 49 50 51 -119.9497 60.0023 179.9676 -0.0035 -179.9739 -0.0029 -89.9966 151.2113 34.0152 -0.0008 -179.81 -179.9994 0.1914 150.044 -30.0027 -29.9574 149.9959 -88.3988 30.2685 147.6199 91.6026 -149.7301 -32.3787 0.007 -179.9543 120.056 -59.9054 -120.0529 59.9857 61.2313 179.9941 -61.2459 -60.2175 58.5453 177.3053 -177.3126 -58.5499 60.2102 62.7834 -177.5385 -57.737 -173.1563 -53.4782 66.3233 -57.3967 62.2814 -177.9171 177.5588 -62.7513 57.7575 53.4927 173.1826 -66.3087 -62.2619 57.428 177.9368 -179.9531 0.035 0.0061 179.9942 179.9609 -0.0223 0.0017 -179.9815 -0.0103 -179.9888 -179.9993 0.0222 -0.0053 -179.9704 179.9786 0.0135 0.0068 179.9851 -179.9134 0.0649 0.0011 179.9658 179.9213 -0.114 90.0931 -90.0807 -89.8271 89.9991 -0.0861 179.9614 179.9639 0.0114 -179.9689 -6.3971 -0.0182 173.5535 -179.958 1.3372 -0.0036 -178.7085 0.0174 178.5567 -174.1318 4.4076 0.0036 -179.3949 178.7357 -0.6627 -0.0106 179.388 -178.5518 0.8468 62.4738 -56.0675 -176.7848 179.6129 61.0715 -59.6458 -61.6979 179.7607 59.0434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 16891 LenP2D= 51169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.78D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00226 0.00240 0.00253 0.00282 0.00493 0.00544 0.00640 0.00661 0.01209 0.01327 0.01439 0.01843 0.01880 0.02050 0.02116 0.02148 0.02151 0.02159 0.02163 0.02181 0.02205 0.02224 0.02243 0.02271 0.02322 0.02339 0.02355 0.02399 0.02449 0.02622 0.02812 0.04456 0.05032 0.05164 0.05271 0.05302 0.05371 0.05377 0.05415 0.05452 0.05527 0.05544 0.05614 0.05647 0.05855 0.07264 0.07624 0.10630 0.11694 0.13820 0.14719 0.15078 0.15516 0.15682 0.15890 0.15924 0.15973 0.15985 0.16000 0.16000 0.16002 0.16003 0.16004 0.16005 0.16009 0.16025 0.16027 0.16034 0.16060 0.16084 0.16110 0.16144 0.16197 0.16566 0.16863 0.20897 0.21806 0.21953 0.22180 0.22460 0.23106 0.23846 0.24085 0.24610 0.24687 0.25029 0.25211 0.25392 0.25774 0.25874 0.26718 0.28104 0.28245 0.28377 0.29315 0.30999 0.33037 0.33279 0.34011 0.34056 0.34068 0.34082 0.34085 0.34103 0.34132 0.34154 0.34213 0.34239 0.34269 0.34305 0.34329 0.34380 0.34428 0.34533 0.34705 0.35071 0.35189 0.35235 0.35246 0.35303 0.35445 0.35662 0.35718 0.36611 0.36779 0.39321 0.41958 0.42365 0.42723 0.43731 0.44177 0.45016 0.46194 0.46316 0.46427 0.47190 0.47273 0.49307 0.49964 0.51311 0.51940 0.52317 0.57480 0.66797 0.86589 0.93352 RFO step: Lambda=-2.86626392D-08. 1 2 0.00061521 0.00000019 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A89 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 2.40197 2.70504 2.62274 2.60991 2.83465 2.36113 2.66142 2.72550 2.80471 2.92329 2.92937 2.94606 2.94643 2.68275 2.68902 2.08963 2.08890 2.08944 2.08778 2.09072 2.08903 2.09071 2.08748 2.08863 2.66626 2.06676 2.66095 2.07137 2.67401 2.68265 2.84854 2.06972 2.07095 2.68970 2.66996 2.08461 2.07798 2.08903 2.66757 2.66685 2.06422 2.67011 2.06089 2.66822 2.06883 2.06964 2.89066 2.08068 2.08640 2.08400 2.08536 2.08960 2.17270 2.00917 2.08200 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0.00004 -0.00001 -0.00003 -0.00007 0.00004 0.00000 0.00004 -0.00002 0.00001 -0.00004 -0.00003 0.00006 0.00000 0.00002 0.00000 -0.00079 -0.00087 0.00021 0.00014 -0.00004 0.00003 0.00002 -0.00001 -0.00004 0.00005 -0.00008 0.00001 -0.00012 0.00052 0.00051 0.00053 0.00053 0.00089 0.00095 0.00093 0.00086 0.00091 0.00089 0.00020 0.00038 0.00017 0.00036 0.00018 0.00037 -0.00042 -0.00041 -0.00043 -0.00039 -0.00038 -0.00039 -0.00041 -0.00040 -0.00041 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00005 0.00006 0.00007 0.00005 0.00006 0.00007 0.00004 0.00005 0.00006 0.00008 0.00009 -0.00010 -0.00009 -0.00011 -0.00006 0.00006 0.00011 0.00009 0.00000 0.00008 -0.00001 -0.00003 0.00003 -0.00007 -0.00002 -0.00005 0.00004 -0.00008 0.00001 0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00011 -0.00005 0.00008 -0.00011 -0.00003 -0.00010 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00014 0.00026 0.00005 0.00018 0.00001 -0.00002 0.00004 0.00002 -0.00004 0.00002 -0.00017 -0.00011 0.00002 -0.00005 0.00004 -0.00002 0.00020 0.00025 0.00024 0.00023 0.00028 0.00026 0.00026 0.00031 0.00029 0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00007 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00002 0.00005 -0.00015 0.00010 -0.00002 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00006 0.00009 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00006 0.00004 0.00006 0.00002 -0.00008 0.00006 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-0.00001 -0.00005 -0.00002 -0.00006 -0.00002 -0.00009 -0.00001 -0.00008 0.00006 0.00017 0.00011 0.00021 0.00003 0.00003 0.00011 0.00010 -0.00008 -0.00002 -0.00018 -0.00012 0.00001 -0.00005 0.00002 -0.00004 0.00031 0.00041 0.00038 0.00035 0.00045 0.00042 0.00041 0.00051 0.00048 2.40200 2.70500 2.62274 2.60990 2.83465 2.36112 2.66143 2.72546 2.80469 2.92327 2.92936 2.94604 2.94642 2.68275 2.68902 2.08963 2.08890 2.08944 2.08779 2.09072 2.08903 2.09070 2.08748 2.08863 2.66623 2.06677 2.66093 2.07137 2.67403 2.68266 2.84854 2.06972 2.07095 2.68977 2.66996 2.08461 2.07799 2.08901 2.66757 2.66685 2.06421 2.67011 2.06090 2.66818 2.06883 2.06963 2.89065 2.08067 2.08639 2.08400 2.08536 2.08959 2.17277 2.00915 2.08204 2.16248 2.03158 1.96219 1.90739 1.90771 1.88871 1.88961 1.90756 2.14404 2.09177 2.04733 1.95049 1.91184 1.95136 1.87823 1.89170 1.87734 1.95125 1.92205 1.93470 1.88228 1.88211 1.88941 1.92220 1.95098 1.93410 1.88246 1.89022 1.88188 2.11819 2.09455 2.07039 2.12363 2.09091 2.06862 2.06841 2.06816 2.14043 2.10731 2.10425 2.07149 2.10097 2.09045 2.09131 2.12818 2.09994 2.05473 2.09988 2.11636 2.06694 1.94718 1.91424 1.90014 1.90862 1.89969 1.89313 1.98047 2.17999 2.12266 2.10624 2.06696 2.10984 2.07132 2.09871 2.11305 2.09278 2.09034 2.10007 2.10617 2.07724 2.09975 1.83915 2.24031 2.20371 1.93675 1.79618 1.89315 1.95965 1.94754 1.92406 1.93686 1.93633 1.91078 1.90485 1.88611 1.88757 -3.12348 0.00640 3.13579 -0.00153 3.12261 -0.02314 -1.43880 2.74488 0.70644 0.19159 -2.92197 -2.81765 0.35198 2.14032 -1.00078 -1.12387 2.01822 -1.94305 0.17439 2.24330 1.32739 -2.83835 -0.76945 0.01140 -3.14136 2.10887 -1.04389 -2.08742 1.04301 1.05384 3.13371 -1.07018 -1.05440 1.02547 3.10477 -3.12010 -1.04023 1.03907 1.03612 3.12831 -1.06444 -3.10509 -1.01290 1.07753 -1.05086 1.04133 3.13176 -3.13317 -1.04082 1.05886 1.00729 3.09963 -1.08387 -1.04638 1.04597 -3.13753 3.13320 0.00335 0.00250 -3.12735 3.13281 -0.01671 -0.01933 3.11433 0.02463 -3.09874 -3.12855 0.03126 0.00925 3.11842 -3.12451 -0.01534 -0.03449 3.08922 -3.06002 0.06369 0.01782 -3.09135 3.03826 -0.07090 0.69215 -2.47700 -2.32831 0.78572 -0.03577 3.11711 3.10534 -0.02497 -3.12978 0.02962 0.01230 -3.11149 -3.10991 0.01616 0.01907 -3.13805 0.00569 -3.13641 3.12903 -0.01306 -0.00039 3.13449 -3.12632 0.00855 -0.01184 3.13656 3.13026 -0.00453 1.15530 -0.96550 -3.04743 -3.12844 1.03394 -1.04799 -0.95821 -3.07902 1.12224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.002480 0.000615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.079383e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 17 17 18 18 18 19 20 20 21 21 22 22 23 25 25 25 26 26 26 16 19 24 24 25 24 16 17 18 7 8 9 10 11 12 27 28 29 30 31 32 33 34 35 14 36 15 37 14 15 16 38 39 19 20 40 41 42 21 22 43 23 44 23 45 46 26 47 48 49 50 51 1.2711 1.4314 1.3879 1.3811 1.5 1.2495 1.4084 1.4423 1.4842 1.5469 1.5502 1.559 1.5592 1.4196 1.423 1.1058 1.1054 1.1057 1.1048 1.1064 1.1055 1.1064 1.1046 1.1053 1.4109 1.0937 1.4081 1.0961 1.415 1.4196 1.5074 1.0953 1.0959 1.4233 1.4129 1.1031 1.0996 1.1055 1.4116 1.4112 1.0923 1.413 1.0906 1.412 1.0948 1.0952 1.5297 1.101 1.1041 1.1028 1.1035 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 19 24 16 16 17 7 7 7 8 8 9 6 6 11 6 6 6 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 7 7 14 7 7 15 14 14 15 11 11 13 12 12 13 1 1 5 5 5 19 5 5 5 40 40 41 2 2 17 17 17 22 19 19 23 20 20 23 21 21 22 2 2 3 3 3 3 26 26 47 25 25 25 49 49 50 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 17 18 18 8 9 10 9 10 10 11 12 12 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 36 36 15 37 37 15 16 16 13 38 38 13 39 39 5 13 13 19 20 20 40 41 42 41 42 42 17 21 21 22 43 43 23 44 44 23 45 45 22 46 46 3 4 4 26 47 48 47 48 48 49 50 51 50 51 51 124.4864 115.1167 119.2897 123.9095 116.3953 112.4261 109.2868 109.3039 108.2152 108.2647 109.2938 122.8428 119.8501 117.3041 111.7559 109.5399 111.8034 107.6137 108.3867 107.5653 111.7966 110.1258 110.8489 107.8479 107.8373 108.2557 110.133 111.783 110.8162 107.8573 108.3022 107.8231 121.363 120.0096 118.6241 121.6744 119.8013 118.5228 118.5128 118.5004 122.6326 120.7391 120.5632 118.6897 120.3762 119.7754 119.8224 121.9343 120.3212 117.7246 120.3111 121.2574 118.4315 111.5616 109.6783 108.8704 109.356 108.8471 108.4679 113.4731 124.9051 121.6183 120.6762 118.4267 120.889 118.676 120.2526 121.0652 119.9057 119.7715 120.3228 120.6774 119.0176 120.3039 105.3743 128.3607 126.2645 110.9757 102.9093 108.4694 112.2758 111.586 110.2401 110.9763 110.9463 109.4737 109.1413 108.0645 108.15 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 19 19 25 25 24 24 24 17 17 18 18 16 16 18 18 16 16 16 17 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 36 36 7 7 37 37 15 15 16 16 14 14 16 16 14 14 15 15 5 5 20 20 5 5 19 19 2 2 17 17 17 17 43 43 19 19 44 44 20 20 45 45 3 3 3 47 47 47 48 48 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 19 19 24 24 24 24 25 25 25 16 16 16 16 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 17 21 3 4 2 4 26 47 48 1 13 1 13 19 20 19 20 40 41 42 40 41 42 11 12 11 12 11 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 36 14 36 15 37 15 37 13 38 13 38 13 39 13 39 11 38 11 38 12 39 12 39 1 5 1 5 2 21 2 21 22 43 22 43 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 46 49 50 51 49 50 51 49 50 -178.9849 0.3416 179.6833 -0.0625 178.9229 -1.3244 -82.4219 157.2889 40.497 10.9674 -167.4174 -161.4499 20.1653 122.6045 -57.3677 -64.418 115.6098 -111.3722 9.9464 128.486 76.0097 -162.6717 -44.1322 0.6354 -180.0126 120.8133 -59.8346 -119.6167 59.7353 60.4013 179.5678 -61.2963 -60.3946 58.7719 177.9079 -178.7478 -59.5813 59.5546 59.36 179.2346 -60.9922 -177.9119 -58.0373 61.7359 -60.2161 59.6584 179.4316 -179.5213 -59.6388 60.6637 57.709 177.5914 -62.1061 -59.9557 59.9268 -179.7707 179.5132 0.1861 0.1457 -179.1814 179.504 -0.9524 -1.1087 178.435 1.4069 -177.5459 -179.257 1.7903 0.531 178.6726 -179.0183 -0.8767 -1.9715 177.0005 -175.3205 3.6515 1.0178 -177.1229 174.0759 -4.0649 39.6687 -141.9192 -133.3902 45.0219 -2.0487 178.5999 177.9243 -1.4271 -179.3219 1.7025 0.7054 -178.2703 -178.1882 0.9164 1.0864 -179.809 0.3239 -179.7045 179.2742 -0.7542 -0.0175 179.5938 -179.1146 0.4968 -0.6792 179.7144 179.3493 -0.257 66.1763 -55.3425 -174.6267 -179.2664 59.2148 -60.0694 -54.925 -176.4438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:26,8,9,10,18,25,22,23,20,21,14,15,11,12,13,7,17,19,16,24,6,5,1,4,3,2/E:(2,3,4)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:51O1OOO1NCC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;;s11s13;s12s13;s1s5s13;s5;s5;s2s17;s17;s19;s20;s21s22;s2s3s4;s3;s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3264049 0.0941633 0.0777391 -10.08509 -9.99419 -9.96547 -9.96544 -9.94777 -9.91994 -9.91375 -9.90797 -9.90563 -9.90374 -9.90343 -9.90259 -9.90044 -9.89873 -9.89850 -9.89717 -9.89671 -9.89626 -9.87928 -9.87836 -9.87687 -1.07908 -1.01002 -0.96878 -0.96278 -0.86647 -0.79977 -0.78869 -0.74615 -0.72953 -0.69902 -0.68926 -0.68635 -0.67848 -0.64107 -0.62551 -0.61887 -0.61687 -0.59022 -0.58033 -0.56274 -0.55433 -0.53094 -0.51122 -0.50576 -0.49821 -0.47547 -0.45905 -0.44931 -0.44281 -0.43289 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0.39524 0.39946 0.40493 0.40675 0.41634 0.42024 0.42345 0.42893 0.43258 0.44302 0.44506 0.44982 0.45473 0.45909 0.46170 0.46766 0.47405 0.48094 0.48694 0.49634 0.50119 0.51537 0.51880 0.52840 0.53495 0.54714 0.55400 0.56566 0.59009 0.59962 0.61181 0.61915 0.62046 0.63568 0.64626 0.65453 0.65823 0.66270 0.67088 0.67696 0.69365 0.70593 0.71836 0.72349 0.73786 0.74774 0.75259 0.77878 0.78730 0.79370 0.80158 0.82098 0.83290 0.85864 0.86782 0.89137 0.89547 0.90186 0.90804 0.92104 0.92721 0.93322 0.95468 0.95766 0.96174 0.96961 0.98956 0.99429 0.99808 1.00555 1.02585 1.02853 1.04781 1.05214 1.06320 1.06840 1.07220 1.08580 1.09247 1.10111 1.11176 1.11549 1.13671 1.14418 1.15493 1.16335 1.16556 1.17362 1.19166 1.19302 1.20374 1.21413 1.22816 1.25228 1.27205 1.27604 1.30579 1.33487 1.34168 1.35462 1.39839 1.48202 1.49038 1.52894 1.54541 1.66815 1.69685 1.71914 1.79120 22.29178 22.35008 22.35825 22.48524 22.53241 22.54604 22.57153 22.58481 22.58895 22.59510 22.61502 22.63039 22.63993 22.65512 22.68240 22.68914 22.70304 22.72799 22.75810 22.81266 22.83616 31.54093 41.49236 41.51341 41.54742 41.57051 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 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-0.08316 -0.84505 -0.32998 -0.15457 0.05170 0.61250 -0.45683 -0.35546 0.00451 -0.44394 -0.25203 0.24493 -0.19344 -0.03014 0.02685 -0.13491 0.08343 -0.35080 -0.22941 -0.75000 -0.06050 -0.08056 -0.00303 -0.35024 0.11211 0.01517 0.03103 -0.07798 -1.37920 -1.64972 0.02409 -0.96329 0.71802 0.13142 0.00259 0.16444 -0.00746 -0.02397 0.03676 0.12569 0.24171 -0.12970 -0.21472 -0.01972 -0.04724 0.00177 -0.00344 -0.10737 -0.01772 0.35755 -0.10153 -0.01472 -0.01110 -0.00574 0.02504 0.00445 -0.04213 0.08875 0.05091 -0.01668 -0.03741 -0.02396 0.01139 -0.07272 0.00376 -0.00248 -0.00002 0.00665 0.00548 -0.00266 -0.12808 -0.00681 -0.00058 0.00133 -0.00899 -0.00613 -0.00405 -0.00064 -0.00182 0.00531 -0.00215 0.00089 0.01285 0.00320 -0.00290 0.00081 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.0688 3.8561 2.4634 4.5763 -133.1349 -140.4042 -159.1885 3.5252 -0.5101 -10.8704 11.1076 3.8383 -14.9460 3.5252 -0.5101 -10.8704 61.8320 6.3321 1.7178 93.0212 26.9996 24.6827 -3.4086 2.2978 -9.0973 8.9807 -13174.5944 -3333.4559 -730.0173 28.4126 63.5453 168.9311 -59.0237 22.8911 -9.3179 -2601.2792 -2561.9770 -770.8502 -33.0581 -75.2443 10.1110 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:26,8,9,10,18,25,22,23,20,21,14,15,11,12,13,7,17,19,16,24,6,5,1,4,3,2/E:(2,3,4)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:51O1OOO1NCC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;;s11s13;s12s13;s1s5s13;s5;s5;s2s17;s17;s19;s20;s21s22;s2s3s4;s3;s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2844797 0.0991772 0.0771584 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= 294 294 294 294 296 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 16928 LenP2D= 50986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.88D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 297 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1168.70576862788 -1168.51465608473 0.191112543151 -1169.03568243227 -0.521026347546 -1169.16329517167 -0.127612739397 -1169.31986584384 -0.156570672176 -1169.32951871192 -0.009652868074 -1169.33127875987 -0.001760047954 -1169.33161720752 -0.000338447649 -1169.33168909790 -0.000071890381 -1169.33158139444 0.000107703465 -1169.33159238343 -0.000010988991 -1169.33158833863 0.000004044793 -1169.33159305590 -0.000004717264 -1169.33159323595 -0.000000180055 -1169.33159324133 -0.000000005381 -1169.33159324157 -0.000000000236 -1169.33159324159 -0.000000000016 -1169.33159324164 -0.000000000054 -1169.33159324 18 1.165390837603e+03 -7.288303263412e+03 2.672983028152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70670810e-02 1.51708825e+00 9.69188846e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 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 1 1 1 1 0.013123778 -0.033522414 -0.030561460 -0.002827579 0.048514991 0.007248184 -0.023974242 -0.016695951 0.021802586 0.014413216 -0.006845488 -0.027507998 -0.007418069 -0.013217176 -0.006671228 -0.010812987 0.005202812 0.000920616 -0.062747609 0.021461978 0.012291968 0.001334805 -0.001124417 0.000243902 0.001205015 0.003743884 0.000803664 -0.001020196 -0.000661089 -0.003881335 0.019600230 -0.024920844 0.011185057 0.024848930 0.003249106 -0.017357367 -0.004341460 0.014754571 0.013883089 0.000550682 -0.009123158 0.007293924 0.003483520 0.009569404 -0.010178202 0.018706997 0.015509700 0.019196099 -0.073348294 0.028076395 0.004887013 -0.008623817 0.001623297 0.001435359 0.042325989 -0.030112275 -0.004553561 0.018732927 -0.044584923 -0.000777617 0.013855073 -0.002982981 0.005358260 0.001577624 -0.009748186 -0.002840492 0.012038413 -0.002285299 -0.001181329 -0.007197203 0.004872533 0.013746020 0.011127843 0.026191167 -0.013572137 0.007270903 -0.001033627 0.002174172 0.003376714 -0.000597076 0.005611376 -0.003941761 0.004260779 -0.001948447 0.000104608 -0.006299315 -0.000857689 0.003947152 0.002511448 -0.004915847 -0.006445299 0.001451330 0.000539834 0.003188627 0.000200772 0.005312074 -0.005913148 0.002701174 0.001887910 0.004290238 0.002870382 -0.004244363 -0.000100239 -0.005866259 -0.001457436 -0.008012883 0.001615925 0.002264876 -0.004391465 0.004790685 -0.002547781 0.003756423 -0.004925627 0.002852256 0.005635703 0.000902013 -0.003484890 0.003342783 0.007931399 0.005004331 -0.008022990 -0.003281432 -0.001601279 0.005838342 0.002342663 -0.000601861 -0.007259884 0.005697455 -0.001899878 0.002383901 0.005062783 0.000610199 0.000085360 -0.005761279 -0.001586491 0.005939358 -0.001413032 -0.000468637 -0.006505922 0.001591281 0.004272979 0.000438245 -0.005872863 -0.004552159 0.004049076 -0.004448292 -0.003490557 -0.000876575 0.003516598 0.005328215 0.003209147 0.005106478 -0.003413926 0.073348294 0.014042165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1169.37629368419 -1169.37631364598 -0.000019961788 -1169.37631365991 -0.000000013933 -1169.37631370872 -0.000000048805 -1169.37631376226 -0.000000053543 -1169.37631376658 -0.000000004320 -1169.37631376675 -0.000000000163 -1169.37631376671 0.000000000034 -1169.37631376677 -0.000000000059 -1169.37631377 9 1.163590575530e+03 -7.217752213900e+03 2.638955914081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833883 -18.821833 -18.778405 -18.725303 -14.035342 -10.087096 -9.995312 -9.982570 -9.970500 -9.952695 -9.924373 -9.922474 -9.915292 -9.914354 -9.912848 -9.911499 -9.910528 -9.908820 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0.147898 0.150380 0.156228 0.158666 0.160238 0.164250 0.166414 0.170159 0.172659 0.174929 0.178265 0.178925 0.184513 0.186257 0.196946 0.204578 0.209137 0.210011 0.211705 0.216885 0.226822 0.235603 0.235631 0.236582 0.241686 0.250315 0.251026 0.253539 0.257496 0.265935 0.271473 0.274130 0.277282 0.283392 0.284070 0.287810 0.293308 0.297530 0.301793 0.305348 0.308901 0.316641 0.318968 0.324647 0.328270 0.338812 0.345818 0.357167 0.362341 0.363840 0.366122 0.372948 0.378224 0.381629 0.384601 0.388429 0.389451 0.392241 0.397247 0.399968 0.403169 0.408581 0.412580 0.419715 0.423377 0.431425 0.435361 0.438912 0.444993 0.447668 0.451286 0.456427 0.463436 0.471578 0.478021 0.489219 0.498680 0.504906 0.512159 0.523587 0.534342 0.543521 0.552447 0.565739 0.577730 0.594401 0.601501 0.611402 0.615350 0.626566 0.628633 0.629737 0.642151 0.657795 0.671537 0.676956 0.682273 0.692261 0.715224 0.727244 0.761707 0.766335 0.767916 0.783363 0.797687 0.802314 0.808953 0.816285 0.836902 0.856093 0.873749 0.887644 0.896071 0.900814 0.908958 0.916663 0.920666 0.931505 0.949913 0.953342 0.963338 0.963923 0.992554 0.994787 1.013996 1.023796 1.030127 1.038576 1.050787 1.056038 1.067659 1.076680 1.082233 1.089839 1.098073 1.101149 1.109390 1.122300 1.138977 1.144586 1.151968 1.153565 1.160520 1.173496 1.182337 1.189237 1.203647 1.223668 1.244864 1.259731 1.266702 1.274884 1.314505 1.344019 1.366494 1.389908 1.464854 1.466140 1.514195 1.569153 1.657924 1.680814 1.725203 1.760175 22.289717 22.341978 22.360316 22.476128 22.523194 22.531897 22.560051 22.570772 22.582053 22.585215 22.602083 22.620419 22.630065 22.639831 22.659500 22.669581 22.678193 22.713383 22.747411 22.774625 22.800710 31.551717 41.478566 41.506414 41.529681 41.579146 29.114669 29.115795 29.117093 29.117231 22.046089 15.958824 15.956493 15.956149 15.959595 15.955245 15.957188 15.960433 15.955319 15.953530 15.955663 15.953977 15.954250 15.955675 15.953982 15.954014 15.954016 15.956759 15.954092 15.956607 15.956198 15.956653 2.454797 2.667180 2.821592 2.417390 2.099382 1.507256 1.555652 1.413325 1.623028 1.635801 1.692770 1.595495 1.661071 1.615365 1.774490 1.337029 1.336251 1.588023 1.619595 1.551057 1.480961 1.540784 1.622662 1.644908 1.318425 1.295445 1.684110 1.532247 1.614160 1.302339 1.699304 1.364828 1.425879 1.296556 1.210339 0.969281 1.408356 1.296284 1.254075 1.131449 1.333802 1.268798 1.510200 1.473811 1.473530 1.088191 1.361768 1.434461 1.344608 1.672504 1.262548 1.556408 1.122869 1.573864 1.272843 1.826084 1.372116 1.678225 1.247541 1.435948 1.381786 2.325894 2.506700 1.357502 1.151506 1.579895 1.414371 1.882689 2.240342 1.733000 2.007512 1.478609 1.400945 2.133218 1.977971 2.583419 2.074396 1.073030 1.596949 1.431406 1.608910 1.211002 1.245591 1.762278 1.107164 1.316166 1.563744 1.107915 1.154345 1.284931 1.256537 1.232616 1.320631 0.997948 1.394228 1.619012 1.336626 1.179566 1.115576 1.119911 1.297504 1.326873 1.202227 1.092615 1.330449 1.641685 1.492971 1.293712 1.403500 2.052583 1.263831 1.412881 1.437737 1.310230 1.417167 1.328749 1.507870 1.416755 1.395656 1.697465 1.513479 1.372556 1.643864 1.568976 1.563535 1.390654 1.506341 1.364033 1.263061 1.398666 1.406093 1.771159 1.502260 1.522136 1.612042 1.838086 1.541084 1.733180 1.620066 1.682697 1.794397 1.697885 1.617904 1.595813 1.965659 1.645759 2.036254 1.994543 1.836110 1.601771 1.584464 1.943166 2.058421 1.835833 1.743406 2.073199 1.984270 2.214251 1.987462 2.006119 2.099149 2.083698 1.801719 2.192894 2.149935 2.356349 2.391548 2.125238 1.990827 1.944189 2.084905 2.011763 2.127644 2.552149 1.987676 2.046993 2.158585 1.897688 2.268042 2.182107 2.213491 2.329366 2.964743 2.695906 2.578393 2.737577 2.594909 2.149705 2.489368 2.265675 2.142965 2.466706 2.696003 2.154532 2.365880 2.360513 2.224663 2.401401 2.686346 2.601313 2.532793 2.537511 2.710342 2.676693 2.769278 2.953128 2.784654 2.849670 2.882566 2.850608 2.836968 2.951128 3.074412 2.992447 3.035400 2.887694 2.893336 2.879507 2.799427 2.920507 2.988682 2.874147 2.991865 2.800543 2.565096 2.719134 2.756815 2.737521 2.705633 2.781561 2.688023 2.777961 2.592859 2.750771 2.630885 2.629549 2.640234 2.882171 2.763101 2.727012 2.851605 2.814435 2.722548 2.604531 2.695957 2.696767 2.973092 3.105307 3.012521 3.146849 3.020084 3.067616 2.996401 4.278150 4.984220 5.079846 5.180093 5.445148 57.407124 57.399206 57.402920 57.406618 57.412635 57.404696 57.402885 57.399782 57.405167 57.405771 57.380862 57.398166 57.398104 57.394906 57.396171 57.398219 57.395836 57.388292 57.399837 57.383466 57.382805 80.070688 105.850219 105.844952 105.841321 105.844030 1.163590575530D+03 PT20548.200S 2017-08-31T01:53:40.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13248 0.85919 0.97278 0.85513 1.30623 1.04543 1.04357 0.42257 0.27874 0.30431 1.13224 0.85939 0.94177 0.89545 1.27174 1.01210 1.19228 0.42388 0.16117 0.38262 1.13228 0.85939 0.94828 0.86750 1.25953 0.98436 1.21673 0.43096 0.12472 0.38698 1.13250 0.85916 0.97615 0.84465 1.06020 1.27963 1.05747 0.34494 0.39515 0.26384 1.15920 0.83102 0.81650 0.74613 0.95952 1.05263 1.05911 0.12691 0.25283 0.25966 1.17435 0.81393 0.72593 0.50187 0.85811 0.86014 0.86055 0.04979 0.00372 0.00316 1.17434 0.81383 0.75677 0.37549 0.89797 0.86619 0.85548 -0.10210 -0.10687 -0.06071 1.17424 0.81420 0.72503 0.71296 0.90342 0.91513 0.89742 0.23076 0.21617 0.18500 1.17425 0.81424 0.72697 0.69184 0.92543 0.86682 0.92122 0.22295 0.14063 0.23487 1.17425 0.81424 0.72683 0.69234 0.90803 0.92679 0.87918 0.19671 0.25179 0.14699 1.17430 0.81393 0.74917 0.54990 0.91842 0.87103 0.86682 0.10019 0.14664 0.22247 1.17429 0.81396 0.75026 0.52198 0.91462 0.87925 0.86389 0.07798 0.23032 0.18535 1.17423 0.81380 0.75555 0.38944 0.91137 0.87542 0.87149 -0.07481 -0.04051 0.00897 1.17434 0.81390 0.74891 0.55625 0.91088 0.87346 0.85070 0.08872 0.22937 0.19269 1.17434 0.81394 0.74974 0.56138 0.92159 0.85645 0.85718 0.15554 0.14067 0.20460 1.17443 0.81377 0.78891 0.27911 0.90263 0.82835 0.79642 0.13221 0.12126 0.13005 1.17430 0.81389 0.76575 0.28113 0.82669 0.94312 0.85400 -0.09983 -0.09504 0.18596 1.17421 0.81429 0.73508 0.71008 0.97579 0.85221 0.87759 0.18393 0.13405 0.16806 1.17419 0.81391 0.76548 0.24501 0.98010 0.76763 0.87902 -0.00712 -0.02656 0.18239 1.17429 0.81399 0.75530 0.51211 0.96525 0.91745 0.77596 0.06892 0.08513 0.20569 1.17432 0.81400 0.75397 0.51606 0.92708 0.92906 0.78510 0.10949 0.07758 0.23235 1.17437 0.81407 0.75378 0.54428 0.92281 0.93779 0.76652 -0.02377 0.15151 0.24268 1.17436 0.81412 0.75440 0.51603 0.94498 0.90962 0.77713 0.11806 0.00113 0.22728 1.17444 0.81427 0.80303 0.13339 0.81434 0.82811 0.83231 0.13165 0.06916 0.12684 1.17433 0.81421 0.74977 0.59006 0.89806 0.82242 0.90036 0.09509 0.10245 0.13862 1.17419 0.81437 0.72905 0.66280 0.87154 0.93653 0.93020 0.11690 0.22855 0.20791 0.51575 0.26689 0.51499 0.26021 0.51544 0.26359 0.51733 0.26645 0.51498 0.27130 0.51451 0.26175 0.51503 0.27272 0.51721 0.26648 0.51406 0.25737 0.52243 0.21300 0.52153 0.23176 0.52062 0.23194 0.52021 0.23117 0.51634 0.23523 0.51595 0.22695 0.51397 0.24431 0.51134 0.19704 0.51714 0.23456 0.52033 0.24261 0.51974 0.24642 0.51873 0.24978 0.51361 0.24524 0.51240 0.24311 0.51176 0.25429 0.51151 0.26520 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O 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 H H H H -0.220427 -0.272635 -0.210729 -0.213700 -0.263521 0.148439 0.529607 -0.774338 -0.719215 -0.717138 -0.412872 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181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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0.51127 0.27166 0.51136 0.26975 0.51325 0.27046 0.51084 0.28009 0.51066 0.26680 0.51085 0.28100 0.51314 0.27210 0.51038 0.26342 0.51841 0.23241 0.51767 0.25349 0.51298 0.22877 0.51512 0.22654 0.50956 0.22854 0.51098 0.23400 0.51195 0.25191 0.51192 0.21721 0.50595 0.19402 0.51510 0.25367 0.51510 0.25333 0.51556 0.25427 0.51059 0.25145 0.50787 0.24044 0.50812 0.26155 0.50637 0.27173 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O 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 H H H H -0.245458 -0.278872 -0.246661 -0.258054 -0.254526 0.135815 0.499922 -0.747496 -0.700276 -0.696985 -0.417321 -0.417791 0.247733 -0.401135 -0.357828 0.078281 0.300830 -0.650757 0.219505 -0.289981 -0.314101 -0.245376 -0.227249 0.294002 -0.266062 -0.663044 0.216485 0.217065 0.218886 0.216287 0.209066 0.222547 0.208150 0.214759 0.226195 0.249181 0.228843 0.258249 0.258343 0.261902 0.255017 0.236148 0.270870 0.300033 0.231230 0.231569 0.230172 0.237964 0.251690 0.230332 0.221902 0.00000 -1.29559780e-01 1.73114694e+00 8.68006805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3293 4.4001 2.2063 4.9333 -137.2303 -139.6729 -155.1835 0.4677 -0.5712 -10.2857 6.7986 4.3560 -11.1546 0.4677 -0.5712 -10.2857 -36.4703 54.0327 -5.1731 86.2635 -1.8193 0.4780 18.6075 10.5988 -0.0640 -6.6728 -12881.1146 -3953.9119 -747.0617 182.2926 291.1374 493.9733 109.7188 263.6283 290.4176 -2563.9714 -2431.2963 -852.9694 72.7611 33.9957 179.4003 0 -1169.3763138 4.179E-9 1.326E-5 5.0545946,3.2385767,-8.2931713,0.3477256,-0.4246677,-7.6472033 C01 [X(C21H25N1O4)] -0.1295598 1.7311469 0.8680068 @ -0.000006691 -0.000013299 0.000004802 0.000033867 -0.000040823 0.000014995 0.000022525 0.000011356 0.000012477 -0.000001598 0.000015413 0.000006271 0.000049609 -0.000013871 0.000006159 0.000000224 0.000002513 0.000006059 -0.000012167 0.000000088 -0.000011738 0.000000006 -0.000000252 0.000005385 0.000002637 -0.000013110 -0.000001635 0.000004186 0.000002845 -0.000005785 0.000021630 -0.000012274 0.000005579 0.000018960 -0.000006484 0.000007053 0.000012303 -0.000000340 -0.000001794 -0.000022667 0.000003563 -0.000002837 -0.000018782 0.000006412 -0.000003353 0.000004922 0.000034892 0.000005557 -0.000067049 -0.000009390 0.000019416 -0.000029577 -0.000021757 -0.000005459 0.000026937 0.000049168 -0.000032024 0.000017477 0.000016686 -0.000014361 0.000000974 -0.000026472 0.000002619 0.000014050 0.000015466 -0.000005652 -0.000008634 -0.000014048 0.000001372 -0.000031651 0.000002228 -0.000021634 -0.000019002 -0.000004949 -0.000010307 0.000000145 0.000002141 -0.000003686 0.000004266 -0.000001757 -0.000003103 0.000001945 -0.000006451 0.000000417 -0.000004812 0.000005193 0.000001783 -0.000001445 0.000001104 0.000003037 0.000001667 -0.000001409 0.000001739 -0.000000163 0.000002862 -0.000001205 0.000003906 -0.000002790 0.000000668 -0.000004805 -0.000003215 0.000002261 -0.000003066 0.000000659 0.000006064 0.000000049 0.000000940 0.000001531 -0.000004420 -0.000002327 0.000003429 0.000005185 0.000004567 -0.000000987 -0.000004407 0.000000315 0.000000915 -0.000000519 0.000002944 0.000000678 0.000003389 -0.000002961 0.000000547 0.000002946 0.000006141 -0.000005627 0.000002722 -0.000004163 -0.000000043 -0.000006727 0.000009336 0.000006248 -0.000008478 0.000001522 -0.000000337 -0.000002521 0.000006555 -0.000001723 0.000006775 -0.000000762 -0.000005126 0.000000964 0.000000184 0.000007230 -0.000001870 0.000000085 -0.000002411 0.000000815 -0.000003885 -0.000002209 -0.000004030 0.000001611 0.000008745 330.22899999999976 AuxInfo=1/0/N:26,8,9,10,18,25,22,23,20,21,14,15,11,12,13,7,17,19,16,24,6,5,1,4,3,2/E:(2,3,4)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:51O1OOO1NCC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;;s11s13;s12s13;s1s5s13;s5;s5;s2s17;s17;s19;s20;s21s22;s2s3s4;s3;s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000157654 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:26,8,9,10,18,25,22,23,20,21,14,15,11,12,13,7,17,19,16,24,6,5,1,4,3,2/E:(2,3,4)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:51O1OOO1NCC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;;s11s13;s12s13;s1s5s13;s5;s5;s2s17;s17;s19;s20;s21s22;s2s3s4;s3;s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27786.inp" -scrdir="/scratch/" chk=000157654-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 000157654 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 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000386 0.000067 0.138722 0.024210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.198621e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2245.8293833019 310 724 310 95 95 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 51 51 51 1.00e+00 60 F C21H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:26,8,9,10,18,25,22,23,20,21,14,15,11,12,13,7,17,19,16,24,6,5,1,4,3,2/E:(2,3,4)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:51O1OOO1NCC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;;s11s13;s12s13;s1s5s13;s5;s5;s2s17;s17;s19;s20;s21s22;s2s3s4;s3;s25;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s18;s18;s18;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2844797 0.0991772 0.0771583 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= 21321 NPrTT= 108501 LenC2= 16928 LenP2D= 50986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.88D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 296 297 297 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1168.78579006570 -1168.53237518873 0.253414876969 -1169.08220314829 -0.549827959562 -1169.19442586208 -0.112222713791 -1169.35809770622 -0.163671844140 -1169.37366902837 -0.015571322143 -1169.37564417088 -0.001975142512 -1169.37608230406 -0.000438133177 -1169.37617096031 -0.000088656249 -1169.37617736490 -0.000006404592 -1169.37631544158 -0.000138076681 -1169.37632521519 -0.000009773607 -1169.37632384042 0.000001374761 -1169.37632548119 -0.000001640768 -1169.37632549275 -0.000000011557 -1169.37632549424 -0.000000001493 -1169.37632549442 -0.000000000180 -1169.37632549445 -0.000000000027 -1169.37632549441 0.000000000043 -1169.37632549 19 1.163590673547e+03 -7.217752475051e+03 2.638956092708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523272 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= 650000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 5.36D+02 8.21D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 2.05D+02 4.33D+00. 153 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 7.45D-01 9.21D-02. 153 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.68D-04 1.26D-03. 96 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 3.10D-08 1.43D-05. 9 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 4.11D-12 2.80D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.23D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 720 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.502 -24.489 284.445 -5.499 3.174 150.482 546.795 -24.542 531.852 -22.040 18.226 251.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7723.200S 2017-08-31T02:26:14.000+02:00 -18.83389 -18.82183 -18.77840 -18.72530 -14.03535 -10.08710 -9.99532 -9.98256 -9.97050 -9.95269 -9.92437 -9.92248 -9.91528 -9.91435 -9.91285 -9.91149 -9.91052 -9.90882 -9.90800 -9.90497 -9.90387 -9.90376 -9.90225 -9.88490 -9.88421 -9.88387 -1.05993 -0.98238 -0.95465 -0.93962 -0.85717 -0.78521 -0.77965 -0.74107 -0.72144 -0.69290 -0.68694 -0.67562 -0.67136 -0.63888 -0.62081 -0.61777 -0.61612 -0.58716 -0.58019 -0.55423 -0.54346 -0.52308 -0.50542 -0.49304 -0.49282 -0.46780 -0.44869 -0.44766 -0.44170 -0.42668 -0.42342 -0.42236 -0.41597 -0.41000 -0.39770 -0.39094 -0.38974 -0.38854 -0.38478 -0.37734 -0.37105 -0.36948 -0.36851 -0.35385 -0.35074 -0.34949 -0.34523 -0.34122 -0.33363 -0.33349 -0.32822 -0.32148 -0.31978 -0.31828 -0.31031 -0.30899 -0.30440 -0.29999 -0.28917 -0.28405 -0.27656 -0.27166 -0.25078 -0.23828 -0.22667 -0.22252 -0.22021 -0.20066 -0.19007 -0.06252 -0.05477 -0.04336 -0.03683 -0.02093 0.00534 0.01584 0.06727 0.07276 0.08039 0.08433 0.09190 0.09369 0.09665 0.10422 0.10792 0.11456 0.11581 0.12016 0.12324 0.13112 0.13172 0.13943 0.14445 0.14569 0.14789 0.15039 0.15622 0.15866 0.16023 0.16425 0.16640 0.17015 0.17266 0.17494 0.17826 0.17889 0.18449 0.18625 0.19693 0.20457 0.20913 0.20997 0.21170 0.21689 0.22685 0.23560 0.23563 0.23658 0.24166 0.25031 0.25103 0.25351 0.25749 0.26593 0.27148 0.27414 0.27730 0.28340 0.28409 0.28781 0.29334 0.29753 0.30179 0.30539 0.30889 0.31667 0.31897 0.32466 0.32828 0.33882 0.34582 0.35720 0.36236 0.36384 0.36611 0.37295 0.37825 0.38166 0.38461 0.38844 0.38944 0.39229 0.39723 0.39996 0.40319 0.40857 0.41260 0.41974 0.42341 0.43145 0.43534 0.43893 0.44499 0.44767 0.45129 0.45641 0.46347 0.47157 0.47801 0.48923 0.49866 0.50492 0.51220 0.52358 0.53434 0.54354 0.55242 0.56572 0.57771 0.59441 0.60150 0.61139 0.61535 0.62658 0.62862 0.62973 0.64217 0.65779 0.67154 0.67697 0.68225 0.69223 0.71521 0.72717 0.76174 0.76639 0.76795 0.78331 0.79767 0.80230 0.80894 0.81631 0.83690 0.85609 0.87375 0.88764 0.89607 0.90082 0.90895 0.91667 0.92067 0.93151 0.94993 0.95335 0.96332 0.96393 0.99256 0.99479 1.01397 1.02379 1.03011 1.03859 1.05081 1.05604 1.06766 1.07668 1.08224 1.08983 1.09809 1.10117 1.10939 1.12232 1.13899 1.14460 1.15197 1.15357 1.16052 1.17351 1.18231 1.18924 1.20365 1.22366 1.24487 1.25974 1.26671 1.27487 1.31448 1.34401 1.36651 1.38991 1.46487 1.46616 1.51419 1.56910 1.65790 1.68083 1.72518 1.76009 22.28972 22.34198 22.36032 22.47612 22.52320 22.53190 22.56005 22.57078 22.58206 22.58522 22.60208 22.62042 22.63007 22.63983 22.65951 22.66959 22.67820 22.71338 22.74742 22.77463 22.80072 31.55171 41.47856 41.50642 41.52967 41.57914 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O 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 H H H H -0.245428 -0.278955 -0.246615 -0.258012 -0.254259 0.135789 0.500009 -0.747623 -0.700326 -0.696873 -0.417591 -0.417636 0.247939 -0.401157 -0.357933 0.078125 0.300686 -0.650971 0.219902 -0.289888 -0.314437 -0.245332 -0.227248 0.293855 -0.266088 -0.663082 0.216513 0.217083 0.218932 0.216304 0.209062 0.222547 0.208119 0.214744 0.226180 0.249218 0.228824 0.258238 0.258369 0.261942 0.255019 0.236216 0.270874 0.300068 0.231222 0.231549 0.230170 0.237981 0.251712 0.230346 0.221917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.245428 -0.278955 -0.246615 -0.258012 -0.254259 0.135789 0.500009 -0.095094 -0.052413 -0.047830 -0.168373 -0.188812 0.247939 -0.142919 -0.099564 0.078125 0.300686 0.102206 0.219902 -0.019014 -0.014369 -0.014110 0.004301 0.293855 0.202063 0.040892 0.00000 -2.71824642e-01 1.54958691e+00 1.13682252e+00 3.37501960e+02 -2.44889821e+01 2.84444908e+02 -5.49900849e+00 3.17390936e+00 1.50481905e+02 -0.0008 0.0001 0.0003 2.1405 3.7664 5.7429 16.1223 18.9711 28.3626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0598 18.8282 28.3529 35.1707 45.6076 51.1944 72.5725 78.4093 83.8695 98.2074 106.5767 132.6472 157.3116 165.2766 178.7176 203.0150 214.5695 222.3784 238.4737 247.0599 266.8052 269.3671 281.0951 299.9163 311.2000 318.2945 324.5961 341.7741 349.2684 365.8245 387.6198 410.5558 421.2689 442.8147 454.6001 471.5515 474.3342 540.2189 545.5711 569.2670 593.8200 600.7833 632.4347 653.2970 664.3005 680.6416 697.4783 721.1094 736.4114 760.5352 766.8607 772.3411 796.4981 823.4353 829.9596 838.3577 857.3627 859.5026 872.8184 920.2687 929.9364 943.1009 947.6642 951.4420 973.0658 983.5630 986.1657 1005.7957 1020.1285 1024.7610 1024.8399 1031.3006 1045.8756 1081.8262 1095.0258 1110.3130 1113.8089 1124.9788 1126.1134 1154.6491 1162.0797 1170.8210 1188.1795 1194.0458 1204.4222 1206.0538 1217.2246 1252.2399 1272.4738 1279.5162 1283.4748 1310.0724 1348.2219 1357.8856 1359.6963 1373.3409 1375.8504 1376.7402 1392.9518 1403.4773 1405.9879 1430.5144 1441.6743 1458.3466 1459.0294 1463.5107 1467.3758 1467.5541 1469.2361 1478.2041 1482.7809 1484.4599 1487.9396 1495.4915 1500.3712 1506.4434 1550.3717 1574.3169 1593.4285 1602.9449 1616.6397 1631.7165 2972.7632 2973.6072 2978.6364 2988.2373 2995.1877 3034.0866 3067.3572 3068.5515 3071.5098 3072.7295 3076.7270 3079.0352 3082.3782 3090.2159 3097.9010 3122.6121 3124.3652 3124.7368 3139.5716 3142.5238 3147.2928 3160.0884 3165.0846 3186.4879 3202.3529 4.8983 4.1771 4.8684 3.8024 4.4033 4.8816 4.2804 4.4392 4.3861 3.3014 4.5530 3.0652 2.4324 2.8853 4.5253 1.5357 1.2935 1.4665 2.9300 1.9465 1.5207 2.2857 4.6360 3.0089 1.0937 3.3715 2.6475 4.0007 3.1299 3.5673 3.1746 2.8604 3.6273 3.9284 3.5188 3.6142 4.3574 3.5594 3.8762 3.6135 4.7521 5.3622 6.7146 5.6929 5.9470 12.1032 4.7172 5.9684 3.7192 2.7054 2.2640 2.6159 1.5839 2.7138 3.0271 3.1002 1.2507 1.7409 1.4166 1.7247 1.6542 1.2023 3.3260 1.3777 1.3582 1.3692 1.3098 3.7873 1.4864 2.4585 1.7153 2.9549 2.0817 2.3411 2.1843 2.4116 1.8421 1.4587 1.4245 2.8103 2.4192 1.2518 2.0751 2.0760 2.9940 1.4193 2.6149 2.6222 3.0787 1.1304 1.7594 1.2970 3.9473 1.2696 5.3348 1.1834 10.4028 1.2625 1.2330 1.2698 2.7832 1.6650 1.4776 1.0918 1.0507 1.0524 1.0747 1.0510 1.0703 1.0847 2.3360 1.0649 1.0503 1.2668 1.1656 1.5520 9.5886 7.3425 7.1274 6.9883 6.2280 9.5438 1.0347 1.0348 1.0358 1.0357 1.0362 1.0607 1.1000 1.0999 1.1006 1.1008 1.0985 1.0993 1.0991 1.0973 1.1024 1.0955 1.0905 1.1064 1.0868 1.0878 1.0960 1.0943 1.0958 1.0961 1.0946 0.0007 0.0009 0.0023 0.0028 0.0054 0.0075 0.0133 0.0161 0.0182 0.0188 0.0305 0.0318 0.0355 0.0464 0.0852 0.0373 0.0351 0.0427 0.0982 0.0700 0.0638 0.0977 0.2158 0.1595 0.0624 0.2012 0.1644 0.2753 0.2250 0.2813 0.2810 0.2841 0.3793 0.4539 0.4285 0.4735 0.5776 0.6120 0.6798 0.6899 0.9873 1.1403 1.5823 1.4315 1.5462 3.3036 1.3521 1.8286 1.1883 0.9220 0.7844 0.9194 0.5920 1.0842 1.2285 1.2838 0.5417 0.7577 0.6358 0.8606 0.8429 0.6300 1.7599 0.7348 0.7577 0.7804 0.7505 2.2574 0.9114 1.5211 1.0615 1.8517 1.3416 1.6143 1.5432 1.7517 1.3464 1.0877 1.0643 2.2075 1.9248 1.0110 1.7261 1.7439 2.5589 1.2163 2.2827 2.4226 2.9371 1.0904 1.7077 1.3115 4.2274 1.3792 5.8110 1.3150 11.6022 1.4099 1.4095 1.4736 3.2415 2.0075 1.8094 1.3681 1.3178 1.3280 1.3635 1.3336 1.3613 1.3964 3.0261 1.3826 1.3700 1.6693 1.5460 2.0751 13.5793 10.7221 10.6622 10.5793 9.5901 14.9713 5.3872 5.3910 5.4146 5.4490 5.4769 5.7530 6.0977 6.1018 6.1176 6.1234 6.1268 6.1404 6.1529 6.1736 6.2335 6.2938 6.2721 6.3651 6.3116 6.3295 6.3962 6.4387 6.4675 6.5575 6.6139 0.0374 0.5756 0.0942 0.3442 1.4951 2.8857 0.4496 0.7498 2.4137 0.7170 0.1070 1.6421 2.8849 1.3073 0.5166 1.1087 0.8942 3.3931 4.1540 0.3652 0.0548 2.2534 5.2188 1.2633 0.2920 20.7509 2.7126 3.4125 0.5324 0.2757 5.1017 0.2821 5.1774 1.5753 0.1268 4.4185 2.7408 11.9057 4.7706 8.6060 7.0189 2.3242 1.4746 3.6328 2.0434 17.1923 23.4426 2.5992 7.0845 32.3213 22.8264 38.4743 11.0875 0.8745 19.4704 11.5234 1.8127 44.1875 3.2866 3.8444 2.5872 0.2298 6.0254 3.2625 0.5562 2.9008 1.4250 59.8252 18.2964 100.1143 43.4475 6.7767 100.1889 112.8240 61.7364 49.1358 8.6150 1.4359 11.9490 642.4321 277.1814 65.3558 31.0503 199.3385 6.1464 18.3995 1.7729 50.1020 40.4016 8.9815 1.1971 1.8358 325.4953 4.7133 18.4874 18.0353 7.5088 20.1359 27.1703 7.5488 13.5123 33.4627 28.5322 25.5640 0.1882 11.6299 37.4007 2.5676 0.4861 15.5186 95.4655 19.6528 11.8991 1.0196 88.9756 10.2951 131.4332 49.5923 2.4925 28.5096 34.9375 219.4505 31.5148 31.4239 34.8186 43.3897 17.1773 27.7751 5.9910 6.1947 14.1424 22.3833 127.5934 39.3357 44.0757 33.9767 1.4769 17.8593 7.5713 28.5642 4.2091 3.3626 14.7920 27.8010 10.9645 2.8276 5.7980 8 8 8 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 1 1 1 1 -0.01 0.06 -0.03 0.06 0.03 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