Gaussian 09 GINC-KIMIK2132 CBGUSER 000078217 EM64L-G09RevD.01 13-Jun-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 400.6037999999997 0 1 AuxInfo=1/0/N:15,16,26,13,14,23,7,22,19,20,10,25,11,12,24,9,27,8,18,17,21,1,2,3,5,6,4/E:(1,2)(4,5)(9,10)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2/rA:49ClClClNNN2CC3C3CCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7;s5s7;s4;s4;s8;s8;s9s13;s9s14;s5;s17;s1s11;s2s12;s6s18;s17;s18;s21;s6s22;s23;s3s24s26;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s5;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11726.inp" -scrdir="/scratch/" chk=000078217.chk nprocshared=8 mem=31GB #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 000078217 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 35 35 35 14 14 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 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 19 20 27 8 11 12 10 17 40 21 25 9 10 28 29 13 14 15 16 30 31 19 32 33 20 34 35 15 36 16 37 38 39 18 22 21 23 41 42 43 44 24 25 45 26 46 27 47 48 27 49 1.7812 1.7813 1.7212 1.4106 1.4494 1.4493 1.4276 1.415 1.011 1.3465 1.3527 1.5093 1.528 1.0983 1.0976 1.3949 1.3948 1.3859 1.386 1.0967 1.0974 1.5206 1.0956 1.0994 1.5207 1.0954 1.0994 1.3948 1.0839 1.395 1.0839 1.0861 1.0864 1.4015 1.3874 1.4107 1.4052 1.0947 1.094 1.0946 1.0941 1.3921 1.3802 1.0832 1.3919 1.0855 1.397 1.0895 1.0852 1.3893 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 10 10 17 21 9 9 9 10 10 28 4 4 13 7 7 15 5 5 5 7 7 30 4 4 4 19 19 32 4 4 4 20 20 34 8 8 15 8 8 16 9 9 13 9 9 14 5 5 18 17 17 21 1 1 1 11 11 41 2 2 2 12 12 43 6 6 18 17 17 25 18 18 26 21 21 27 6 6 22 23 23 27 3 3 24 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 12 17 40 40 25 10 28 29 28 29 29 13 14 14 15 16 16 7 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 15 36 36 16 37 37 13 38 38 14 39 39 18 22 22 21 23 23 11 41 42 41 42 42 12 43 44 43 44 44 18 24 24 25 45 45 26 46 46 27 47 47 22 48 48 27 49 49 24 26 26 120.4095 120.4166 119.1708 122.7361 117.8648 116.9112 118.2181 113.0998 109.1192 109.5727 109.8393 109.4268 105.5027 120.0115 119.9907 119.9978 119.3504 119.361 121.2886 110.9619 110.6566 110.5233 108.2223 108.1588 108.2199 111.0252 113.3875 108.4688 112.6021 107.6496 103.1767 111.0172 113.4539 108.3972 112.6103 107.6715 103.1523 120.0032 123.8024 116.1857 120.0019 123.7847 116.2024 119.3575 121.4797 119.1595 119.351 121.1145 119.5343 121.7588 118.0452 120.1959 118.084 121.5812 120.3348 111.4272 107.4543 107.2351 111.2006 111.5862 107.722 111.4191 107.4476 107.2267 111.2519 111.5494 107.7302 121.8495 120.0948 118.0557 117.5386 124.1119 118.3492 120.3958 122.8047 116.7966 121.6222 118.9554 119.4224 124.1138 115.0231 120.8631 119.5783 119.4105 121.0111 119.9761 120.0107 120.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 17 17 17 40 40 40 10 10 40 40 25 25 21 21 10 10 28 28 29 29 9 9 9 28 28 28 29 29 29 4 4 14 14 4 4 13 13 7 7 16 16 7 7 15 15 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 8 8 36 36 8 8 37 37 5 5 22 22 5 5 18 18 17 17 23 23 17 17 21 21 6 6 18 18 17 17 45 45 18 18 46 46 21 21 47 47 23 23 49 49 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 17 17 17 17 21 21 25 25 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 13 14 13 14 19 32 33 19 32 33 20 34 35 20 34 35 7 30 31 7 30 31 18 22 18 22 18 24 22 48 15 16 15 16 15 16 5 30 31 5 30 31 5 30 31 15 36 15 36 16 37 16 37 13 38 13 38 14 39 14 39 1 41 42 1 41 42 1 41 42 2 43 44 2 43 44 2 43 44 9 38 9 38 9 39 9 39 21 23 21 23 25 45 25 45 6 24 6 24 26 46 26 46 27 47 27 47 6 48 6 48 27 49 27 49 3 26 3 26 3 24 3 24 179.3542 -0.6077 -0.0038 -179.9656 89.7746 -38.165 -152.137 -90.8595 141.2009 27.2289 89.7793 -38.2195 -152.1541 -89.5866 142.4147 28.48 -177.0521 62.7954 -57.0673 21.4121 -98.7405 141.3968 179.922 -0.0086 -18.378 161.6914 -0.0024 -179.9973 -0.0047 -179.9378 -90.0075 90.0005 32.565 -147.427 147.62 -32.372 58.1025 179.6924 -63.281 -64.0682 57.5217 174.5483 -179.4436 -57.8538 59.1728 -179.9585 -1.0721 0.0034 178.8897 179.9649 -1.2902 0.003 178.7479 -179.9877 -0.647 0.0041 179.3449 179.9941 0.1247 0.0023 -179.8671 179.6297 59.7731 -60.531 -52.0065 -171.8631 67.8328 61.0459 -58.8107 -179.1148 179.6323 59.755 -60.5695 -51.9136 -171.7908 67.8846 61.1266 -58.7506 -179.0752 -0.007 -179.3631 -178.9757 1.6681 -0.0059 179.8656 -178.8432 1.0283 -179.9417 0.0741 -0.0125 -179.9967 179.9378 -0.2752 0.006 179.7931 0.0108 -179.9941 179.9953 -0.0097 179.9878 -0.6475 0.0039 179.3686 -179.9921 0.0035 0.0127 -179.9916 0.0029 179.9322 -179.7968 0.1326 -0.0008 179.8574 -179.4026 0.4556 179.9899 -0.0099 -0.0058 179.9945 -179.9961 0.0036 0.148 -179.8522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 272 294 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 49 49 49 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= 23871 NPrTT= 118000 LenC2= 18452 LenP2D= 55018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.35D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00256 0.00347 0.00449 0.00493 0.00605 0.00876 0.01155 0.01272 0.01416 0.01602 0.01762 0.01948 0.02041 0.02058 0.02095 0.02106 0.02116 0.02147 0.02153 0.02160 0.02172 0.02181 0.02192 0.02207 0.02212 0.02218 0.02233 0.02282 0.02303 0.02334 0.02363 0.02500 0.02861 0.04145 0.04537 0.04796 0.05033 0.05135 0.05500 0.05561 0.05610 0.05654 0.05706 0.05841 0.05862 0.09223 0.09292 0.09365 0.09396 0.12557 0.12826 0.13024 0.13233 0.15344 0.15535 0.15696 0.15921 0.15991 0.16001 0.16002 0.16007 0.16020 0.16044 0.16068 0.16098 0.16164 0.16396 0.19308 0.21114 0.21809 0.22037 0.22206 0.22208 0.22398 0.22433 0.22502 0.22825 0.22958 0.23509 0.23671 0.24255 0.24532 0.24879 0.24973 0.25001 0.25132 0.26068 0.26320 0.27616 0.28842 0.30123 0.30433 0.30969 0.31493 0.32121 0.32495 0.33801 0.33871 0.33971 0.33980 0.34075 0.34129 0.34277 0.34299 0.34340 0.34411 0.34684 0.34852 0.34892 0.35221 0.35229 0.35296 0.35386 0.35418 0.35640 0.35713 0.35873 0.38350 0.38695 0.39292 0.41010 0.41994 0.42424 0.43160 0.43855 0.44703 0.45165 0.45502 0.45742 0.46071 0.46383 0.46750 0.47033 0.47096 0.47321 0.47938 0.48692 0.52477 0.53872 0.55098 RFO step: Lambda=-3.30949668D-09. 1 2 3 0.00174379 0.00000111 0.00000000 0.00000050 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.57203 3.57141 3.45084 2.67091 2.78408 2.78388 2.77013 2.61202 1.92989 2.62995 2.55154 2.87830 2.93373 2.08994 2.09071 2.69853 2.70309 2.67870 2.68052 2.09268 2.10254 2.91206 2.08678 2.08683 2.91184 2.08738 2.08659 2.66537 2.06721 2.65789 2.06697 2.07475 2.07369 2.75407 2.67284 2.73795 2.70281 2.07903 2.07754 2.07874 2.07745 2.70874 2.68598 2.06477 2.64350 2.07229 2.62666 2.06487 2.07362 2.68853 2.06624 2.11881 2.11795 2.04637 2.16865 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0.00065 0.00057 -0.00014 -0.00016 -0.00015 -0.00042 -0.00043 -0.00043 -0.00040 -0.00042 -0.00039 -0.00013 -0.00014 -0.00011 -0.00047 -0.00044 -0.00049 -0.00034 -0.00031 -0.00036 0.00019 0.00019 0.00006 0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00112 0.00106 0.00105 0.00099 0.00109 0.00103 -0.00012 -0.00012 -0.00013 -0.00008 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 0.00001 0.00008 0.00008 0.00015 -0.00003 -0.00002 -0.00011 -0.00010 -0.00015 -0.00019 -0.00009 -0.00013 0.00012 0.00012 0.00006 0.00006 0.00016 0.00017 0.00015 0.00019 0.00019 0.00018 0.00017 0.00017 0.00016 0.00011 0.00010 0.00008 0.00013 0.00012 0.00010 0.00011 0.00010 0.00008 0.00002 0.00006 -0.00005 -0.00001 0.00004 0.00004 0.00003 0.00003 0.00001 0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 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0.00002 0.00004 0.00002 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00006 0.00007 0.00002 0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00006 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00018 0.00019 0.00074 0.00075 -0.00002 -0.00007 -0.00006 -0.00056 -0.00061 -0.00060 -0.00060 -0.00061 -0.00057 -0.00006 -0.00007 -0.00003 -0.00045 -0.00039 -0.00040 -0.00033 -0.00027 -0.00028 0.00017 0.00015 0.00005 0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00124 0.00117 0.00123 0.00116 0.00123 0.00116 0.00000 -0.00005 -0.00006 0.00000 -0.00005 -0.00007 -0.00002 -0.00007 -0.00008 0.00004 0.00009 0.00004 0.00009 -0.00008 -0.00005 -0.00008 -0.00004 -0.00016 -0.00018 -0.00009 -0.00011 0.00012 0.00010 0.00005 0.00003 0.00018 0.00018 0.00015 0.00023 0.00023 0.00021 0.00021 0.00022 0.00019 0.00014 0.00015 0.00011 0.00016 0.00016 0.00012 0.00013 0.00014 0.00010 0.00005 0.00007 0.00000 0.00002 0.00003 0.00005 0.00000 0.00002 0.00004 0.00007 0.00006 0.00009 -0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00001 -0.00006 -0.00003 0.00000 0.00004 0.00003 0.00007 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00005 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 3.57209 3.57148 3.45086 2.67096 2.78408 2.78386 2.77011 2.61203 1.92990 2.62994 2.55154 2.87831 2.93377 2.08995 2.09069 2.69850 2.70309 2.67869 2.68052 2.09267 2.10254 2.91204 2.08679 2.08683 2.91181 2.08738 2.08659 2.66538 2.06721 2.65790 2.06696 2.07474 2.07369 2.75404 2.67284 2.73796 2.70281 2.07903 2.07754 2.07874 2.07745 2.70873 2.68598 2.06477 2.64351 2.07228 2.62666 2.06487 2.07362 2.68852 2.06624 2.11881 2.11791 2.04643 2.16867 2.01379 2.07712 2.02522 1.97643 1.91697 1.92855 1.89401 1.87497 1.86928 2.11958 2.11765 2.04594 2.12180 2.11852 2.04251 1.92664 1.91053 1.93585 1.90224 1.91606 1.87142 1.93536 1.93827 1.90582 1.92015 1.90420 1.85814 1.93683 1.93822 1.90529 1.91975 1.90305 1.85873 2.10980 2.10825 2.06511 2.11200 2.10611 2.06505 2.12821 2.08439 2.07046 2.12781 2.08512 2.07021 2.10171 2.13391 2.04750 2.05652 2.15533 2.07133 1.90841 1.84838 1.84890 1.95925 1.96377 1.92805 1.90680 1.84891 1.84979 1.95961 1.96440 1.92723 2.16034 2.04111 2.08174 2.09071 2.11698 2.07540 2.12083 2.11162 2.05067 2.08742 2.05521 2.14055 2.18603 2.01945 2.07767 2.07102 2.11445 2.09770 2.08822 2.06097 2.13398 3.11064 -0.03681 -0.04113 3.09460 1.47186 -0.66876 -2.71258 -1.65995 2.48261 0.43880 1.46856 -0.67254 -2.71673 -1.68281 2.45928 0.41509 2.93993 0.84603 -1.21553 -0.43660 -2.53049 1.69113 3.12274 -0.03087 0.22401 -2.92960 0.00315 3.14124 0.00608 3.13897 -1.82298 1.28910 0.29743 -2.87367 2.35593 -0.81518 0.98308 3.08196 -1.15628 -1.15018 0.94869 2.99364 3.11749 -1.06682 0.97813 3.13870 0.00337 0.00274 -3.13259 3.13553 -0.01421 -0.01168 3.12176 3.10053 -0.05822 -0.01278 3.11166 -3.10970 0.04198 0.00366 -3.12785 -3.11390 1.12334 -1.06456 -0.96280 -3.00875 1.08654 1.06958 -0.97637 3.11892 -3.12075 1.11664 -1.07096 -0.96900 -3.01480 1.08079 1.06321 -0.98259 3.11300 0.00971 -3.11486 -3.13800 0.02062 0.00864 3.14023 -3.12499 0.00660 3.13741 0.00064 0.00725 -3.12951 -3.12903 0.02808 0.00090 -3.12518 -0.00976 3.13541 3.12724 -0.01078 -3.13689 0.01733 0.00957 -3.11940 -3.13396 0.00560 0.00430 -3.13933 -0.00823 -3.14085 3.11821 -0.01441 -0.00170 -3.13718 3.12769 -0.00779 3.14131 0.00383 0.00185 -3.13562 3.14043 -0.00522 -0.00722 3.13032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.008351 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.863415e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 19 20 27 8 11 12 10 17 40 21 25 9 10 28 29 13 14 15 16 30 31 19 32 33 20 34 35 15 36 16 37 38 39 18 22 21 23 41 42 43 44 24 25 45 26 46 27 47 48 27 49 1.8902 1.8899 1.8261 1.4134 1.4733 1.4732 1.4659 1.3822 1.0213 1.3917 1.3502 1.5231 1.5525 1.1059 1.1064 1.428 1.4304 1.4175 1.4185 1.1074 1.1126 1.541 1.1043 1.1043 1.5409 1.1046 1.1042 1.4105 1.0939 1.4065 1.0938 1.0979 1.0974 1.4574 1.4144 1.4489 1.4303 1.1002 1.0994 1.1 1.0993 1.4334 1.4214 1.0926 1.3989 1.0966 1.39 1.0927 1.0973 1.4227 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 10 10 17 21 9 9 9 10 10 28 4 4 13 7 7 15 5 5 5 7 7 30 4 4 4 19 19 32 4 4 4 20 20 34 8 8 15 8 8 16 9 9 13 9 9 14 5 5 18 17 17 21 1 1 1 11 11 41 2 2 2 12 12 43 6 6 18 17 17 25 18 18 26 21 21 27 6 6 22 23 23 27 3 3 24 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 12 17 40 40 25 10 28 29 28 29 29 13 14 14 15 16 16 7 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 15 36 36 16 37 37 13 38 38 14 39 39 18 22 22 21 23 23 11 41 42 41 42 42 12 43 44 43 44 44 18 24 24 25 45 45 26 46 46 27 47 47 22 48 48 27 49 49 24 26 26 121.3991 121.3496 117.2486 124.2546 115.3806 119.0105 116.0365 113.2397 109.8343 110.4996 108.5193 107.4277 107.101 121.444 121.3321 117.2231 121.5719 121.3815 117.0263 110.3873 109.4664 110.9141 108.9935 109.7815 107.2245 110.8907 111.0518 109.1952 110.0144 109.1031 106.4652 110.973 111.0508 109.1654 109.9929 109.0346 106.4997 120.8828 120.7936 118.3227 121.0089 120.6708 118.3187 121.938 119.426 118.629 121.915 119.4695 118.613 120.4191 122.2649 117.3126 117.8294 123.4917 118.6784 109.3432 105.9051 105.936 112.2563 112.5143 110.4686 109.2506 105.9363 105.9876 112.2762 112.5509 110.4219 123.7787 116.9463 119.2746 119.7892 121.2926 118.9124 121.5146 120.986 117.4957 119.6008 117.7536 122.6455 125.2505 115.7068 119.0408 118.6607 121.15 120.1884 119.6472 118.0847 122.2677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 17 17 17 40 40 40 10 10 40 40 25 25 21 21 10 10 28 28 29 29 9 9 9 28 28 28 29 29 29 4 4 14 14 4 4 13 13 7 7 16 16 7 7 15 15 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 8 8 36 36 8 8 37 37 5 5 22 22 5 5 18 18 17 17 23 23 17 17 21 21 6 6 18 18 17 17 45 45 18 18 46 46 21 21 47 47 23 23 49 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 17 17 17 17 21 21 25 25 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 13 14 13 14 19 32 33 19 32 33 20 34 35 20 34 35 7 30 31 7 30 31 18 22 18 22 18 24 22 48 15 16 15 16 15 16 5 30 31 5 30 31 5 30 31 15 36 15 36 16 37 16 37 13 38 13 38 14 39 14 39 1 41 42 1 41 42 1 41 42 2 43 44 2 43 44 2 43 44 9 38 9 38 9 39 9 39 21 23 21 23 25 45 25 45 6 24 6 24 26 46 26 46 27 47 27 47 6 48 6 48 27 49 27 49 3 26 3 26 3 24 3 178.2164 -2.1198 -2.3992 177.2646 84.3327 -38.3133 -155.4158 -95.076 142.2781 25.1756 84.1769 -38.4986 -155.6243 -96.4142 140.9104 23.7846 168.4712 48.4962 -69.6221 -24.996 -144.971 96.9107 178.9101 -1.7772 12.832 -167.8553 0.1812 179.9823 0.3462 179.8488 -104.5197 73.7932 16.9711 -164.716 134.9141 -46.773 56.3264 176.5858 -66.2464 -65.9003 54.3591 171.5269 178.6202 -61.1204 56.0475 179.8317 0.188 0.1546 -179.489 179.6574 -0.8116 -0.6651 178.8658 177.6562 -3.3258 -0.727 178.2911 -178.1795 2.3995 0.2069 -179.214 -178.4232 64.3523 -61.0034 -55.1776 -172.4022 62.2421 61.2705 -55.9541 178.6902 -178.814 63.9701 -61.3679 -55.5283 -172.7442 61.9178 60.9095 -56.3064 178.3556 0.5536 -178.472 -179.7941 1.1802 0.4931 179.9189 -179.0485 0.3772 179.7577 0.033 0.4118 -179.3129 -179.2791 1.6086 0.0538 -179.0585 -0.5573 179.646 179.1809 -0.6157 -179.7307 0.9902 0.5469 -178.7322 -179.5651 0.3192 0.2453 -179.8704 -0.471 -179.9583 178.6625 -0.8249 -0.097 -179.7475 179.2063 -0.4442 179.9839 0.2192 0.1055 -179.6592 179.9333 -0.2985 -0.4127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 400.6037999999997 AuxInfo=1/0/N:15,16,26,13,14,23,7,22,19,20,10,25,11,12,24,9,27,8,18,17,21,1,2,3,5,6,4/E:(1,2)(4,5)(9,10)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2/rA:49ClClClNNN2CC3C3CCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7;s5s7;s4;s4;s8;s8;s9s13;s9s14;s5;s17;s1s11;s2s12;s6s18;s17;s18;s21;s6s22;s23;s3s24s26;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s5;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.109883 0.000000 13.764682 8.573444 0.000000 4.038485 4.038348 9.934632 0.000000 9.600236 8.076007 6.781816 6.329026 0.000000 12.655220 10.159746 5.074094 9.433986 4.197110 0.000000 8.397436 8.397122 9.037906 5.691719 2.435877 6.512727 0.000000 4.868657 4.868645 9.404675 1.410590 5.055993 8.451193 4.281130 0.000000 7.058962 7.058751 8.937803 4.182387 2.944499 6.961129 1.509332 2.771797 0.000000 9.267882 8.828205 8.191062 6.446209 1.427626 5.091875 1.527953 5.079030 2.534228 0.000000 2.732063 4.867309 11.047524 1.449357 7.314291 10.263135 6.545731 2.481956 5.072357 7.269410 0.000000 4.875636 2.732032 9.596599 1.449270 6.921124 9.851481 6.545949 2.481968 5.072587 7.272255 2.499732 0.000000 6.179848 4.736167 8.470197 2.429775 4.311597 7.846809 3.781647 1.394895 2.400346 4.575261 3.757294 2.842332 0.000000 4.731727 6.176284 10.043232 2.429405 4.905077 8.351080 3.781943 1.394762 2.400527 4.575478 2.841746 3.757004 2.415887 0.000000 7.166770 5.966741 8.213375 3.705451 3.180225 7.073898 2.499853 2.416026 1.385874 3.347889 4.897948 4.237079 1.394847 2.789720 0.000000 5.963385 7.163767 9.827711 3.705328 3.947589 7.629463 2.500106 2.416036 1.386013 3.348068 4.236638 4.897995 2.789707 1.395010 2.415957 0.000000 10.542483 8.588569 5.911030 7.246179 1.415044 2.782511 3.788071 6.084012 4.261004 2.495063 8.183177 7.767770 5.388160 5.960892 4.423423 5.105550 0.000000 11.093959 8.189794 4.509796 7.541286 2.460543 2.409887 4.885293 6.531209 5.128995 3.778669 8.569652 7.825767 5.710026 6.671254 4.939773 6.025205 1.401510 0.000000 1.781249 5.811866 12.363388 2.448343 8.231732 11.492820 7.059401 3.289277 5.647692 8.008329 1.520625 3.311657 4.509675 3.454446 5.564983 4.750331 9.244191 9.736285 0.000000 5.803483 1.781342 8.596920 2.448177 6.912401 9.252088 7.058757 3.289230 5.647152 7.496427 3.299466 1.520653 3.460252 4.504809 4.754173 5.560931 7.507704 7.344455 4.464831 0.000000 12.159598 9.081576 4.010586 8.687849 3.726903 1.346469 6.158014 7.754844 6.447412 4.906155 9.640192 8.949761 7.014331 7.858411 6.315160 7.241257 2.411570 1.410664 10.883274 8.310457 0.000000 11.122778 9.750707 6.698347 8.145998 2.402803 2.414334 4.347109 6.968560 5.017049 2.839486 8.924889 8.816419 6.457665 6.608645 5.473166 5.650493 1.387432 2.417685 9.970636 8.563705 2.763796 0.000000 10.805788 7.177316 3.990280 7.005125 2.882232 3.683378 5.049448 6.098665 5.043491 4.309751 8.176674 7.057741 5.095255 6.521800 4.479974 6.053360 2.449820 1.405207 9.328859 6.544894 2.442720 3.712238 0.000000 12.862250 9.030948 2.704994 9.248977 4.863073 2.372950 7.287454 8.454123 7.442930 6.148523 10.251590 9.312659 7.647192 8.740702 7.100334 8.266579 3.674678 2.403196 11.552160 8.507976 1.392144 4.155808 2.775179 0.000000 12.158381 10.434448 6.292458 9.168659 3.654443 1.352739 5.723265 8.081799 6.328504 4.219531 9.917839 9.766633 7.580143 7.777051 6.690943 6.913228 2.366554 2.730484 11.056848 9.339351 2.316318 1.380182 4.135308 3.598283 0.000000 11.612831 7.148561 2.699035 7.719386 4.273939 4.168240 6.400481 6.995625 6.292303 5.701522 8.914529 7.545695 5.971066 7.585865 5.565568 7.271073 3.717356 2.427163 10.126625 6.826888 2.821961 4.844678 1.391868 2.413236 4.967206 0.000000 12.617727 8.132004 1.721180 8.822208 5.092055 3.658260 7.400642 8.129115 7.387406 6.489637 9.929481 8.683455 7.205304 8.630267 6.793352 8.289525 4.189994 2.788658 11.214856 7.834872 2.435003 5.019857 2.403461 1.397038 4.751303 1.389337 0.000000 9.019825 8.550001 8.982803 6.139792 2.730404 6.830551 1.098345 4.755396 2.137849 2.163359 7.132865 6.818606 3.996484 4.494475 2.630078 3.338355 4.093297 5.043740 7.572144 7.377266 6.361934 4.800208 5.030969 7.404880 6.144241 6.323350 7.399014 0.000000 8.370215 9.196869 10.085551 6.147104 3.374406 7.244575 1.097620 4.762487 2.143090 2.157552 6.827113 7.138918 4.500116 4.004190 3.342702 2.637192 4.627431 5.831476 7.167835 7.780629 7.035176 4.940142 6.105450 8.230151 6.313249 7.469922 8.427842 1.748024 0.000000 10.224879 9.851119 8.570840 7.499576 2.084608 5.155960 2.141373 6.115852 3.460025 1.096727 8.315903 8.316579 5.567931 5.570630 4.269525 4.272907 2.829850 4.143759 8.987735 8.563146 5.132061 2.860909 4.811971 6.416752 4.175082 6.177638 6.867649 2.455763 2.451277 0.000000 8.883857 8.960945 8.555201 6.357799 2.083520 5.091175 2.141075 5.050082 2.788387 1.097443 6.995278 7.324303 4.827475 4.336523 3.795791 3.147740 2.790508 4.116085 7.782044 7.500708 5.087386 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7.446386 10.718967 11.501143 10.889298 11.713552 9.227280 10.330943 8.335368 9.497347 6.090183 13.176543 12.475904 9.829409 8.735560 5.869597 5.024709 0.000000 13.115068 12.335576 7.268115 10.566704 4.620546 2.076658 6.555517 9.429566 7.400691 5.030131 11.184583 11.382555 9.037458 8.858664 8.065920 7.862141 3.441001 3.887219 12.158596 10.984696 3.309563 2.176827 5.313345 4.482802 1.097310 6.093033 5.719153 6.819474 7.026097 4.648165 5.003282 10.498786 11.836123 11.507196 12.411492 9.659069 9.365717 8.038892 7.656682 5.486774 12.983937 11.737715 11.134419 10.014036 2.482325 6.005353 4.583574 0.000000 11.015367 6.465090 2.909467 7.205419 5.017765 5.340404 6.893271 6.687427 6.515382 6.450665 8.271350 7.062471 5.880863 7.319069 5.796325 7.232648 4.716028 3.464066 9.620659 5.982622 3.951087 5.909795 2.175960 3.444567 6.108227 1.093405 2.187255 6.768729 7.992940 7.022202 6.969562 8.160195 8.442604 7.097419 8.035800 5.638172 8.119356 5.503702 7.980609 4.446318 9.991385 9.725008 6.284419 4.941433 6.876440 2.471048 4.361382 7.176474 0.000000 0.1716635 0.0634530 0.0512171 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= 302 302 304 305 305 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23871 NPrTT= 118000 LenC2= 18310 LenP2D= 54266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.13D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2355.86151053040 -2355.97563126348 -0.114120733078 -2356.19266021361 -0.217028950136 -2353.88166912651 2.310991087102 -2355.96954878168 -2.087879655165 -2356.24705068184 -0.277501900159 -2356.26724627054 -0.020195588702 -2356.26827274143 -0.001026470894 -2356.26838666049 -0.000113919059 -2356.26839062778 -0.000003967285 -2356.26837243276 0.000018195021 -2356.26837227098 0.000000161780 -2356.26837279142 -0.000000520447 -2356.26837342216 -0.000000630735 -2356.26837348819 -0.000000066032 -2356.26837349637 -0.000000008178 -2356.26837349679 -0.000000000423 -2356.26837349685 -0.000000000062 -2356.26837349681 0.000000000040 -2356.26837350 19 2.349466684731e+03 -1.092337444874e+04 3.529899493597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003038. IVT= 366112 IEndB= 366112 NGot= 4160749568 MDV= 2519225471 LenX= 2519225471 LenY= 2519110786 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71361386e+00 -1.31560378e+00 1.07897475e+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 17 17 17 7 7 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 -0.027152305 -0.008732228 -0.028347849 -0.001205101 0.036783807 0.016040524 0.018694983 0.040922761 0.001586072 0.009658916 -0.009643573 0.004504522 0.029858228 0.025761395 -0.010682017 0.023914937 -0.021636752 -0.025862885 -0.005264954 -0.001421876 0.005554739 -0.022554718 0.022761585 -0.009881832 0.024644657 -0.027809059 0.012880761 -0.007220916 -0.013039775 0.002060345 -0.004737837 0.016888489 -0.007164453 -0.018395470 0.005686321 -0.002754604 0.017813879 0.006192998 0.015203366 0.000204271 -0.022649438 -0.008590190 -0.007905766 0.012087535 -0.000464377 -0.009573560 0.003893702 -0.007566511 -0.047674742 -0.036478551 0.023291561 -0.014055432 0.008346232 0.014521056 0.015481694 -0.001636575 0.025997087 0.010865394 -0.024206718 -0.014504423 -0.006712613 -0.000360831 0.005118921 -0.006049018 -0.014182695 -0.003370723 -0.000062236 0.014579911 0.005866695 0.018620189 0.031988993 -0.001767993 0.026053539 0.015629491 -0.014958018 -0.022162091 -0.000970264 0.016431944 0.004226699 -0.036853566 -0.016984008 0.003940798 0.000895219 0.006301461 0.000817801 -0.005723247 -0.001841780 0.006520146 -0.010156477 0.000590587 0.000469122 -0.001578675 -0.007119286 0.002973758 -0.007326844 0.000218844 -0.002433905 0.005594654 -0.002167651 0.006636442 -0.002144953 0.003866625 -0.005915112 0.002584618 -0.001270134 -0.004290004 0.007159588 -0.000425444 -0.006455658 0.003097040 -0.003964967 0.003964615 0.000330295 0.006291480 0.000736664 -0.006145775 -0.001390551 -0.004673186 0.004106628 0.003345862 -0.000482968 0.004317673 0.002510513 0.002773229 -0.004061242 0.002272006 -0.002909757 -0.001004303 -0.003965512 0.004397208 -0.002891215 0.000672601 -0.004259318 -0.003895613 0.002225549 -0.005979072 -0.002474936 0.002046986 0.002637894 -0.001776489 -0.002626365 0.003254227 -0.005896543 -0.004349969 -0.001033552 0.005089279 0.002621437 0.047674742 0.013589343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2356.30919314001 -2356.30921566666 -0.000022526653 -2356.30921504355 0.000000623108 -2356.30921592385 -0.000000880296 -2356.30921595716 -0.000000033309 -2356.30921596884 -0.000000011687 -2356.30921596979 -0.000000000948 -2356.30921596991 -0.000000000118 -2356.30921596986 0.000000000049 -2356.30921597 9 2.347453095343e+03 -1.081983098863e+04 3.479190958735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003038. IVT= 366112 IEndB= 366112 NGot= 4160749568 MDV= 2519225471 LenX= 2519225471 LenY= 2519110786 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.96301 1.16920 0.15920 0.14206 0.42975 1.15978 0.83027 0.88749 0.76624 1.08232 0.92464 0.91137 0.28429 -0.08173 0.28329 1.17424 0.81416 0.71860 0.70604 0.86645 0.91370 0.90159 0.11246 0.19107 0.19397 1.17441 0.81409 0.76500 0.32791 0.82025 0.86458 0.88281 0.03583 -0.08120 -0.04641 1.17435 0.81404 0.74892 0.39935 0.85061 0.87782 0.86665 0.02696 -0.12421 -0.11465 1.17432 0.81427 0.73201 0.63517 0.89556 0.80614 0.92984 0.11688 0.08903 0.16382 1.17432 0.81424 0.73457 0.63431 0.85296 0.94672 0.83949 0.08167 0.17640 0.13750 1.17432 0.81424 0.73460 0.63376 0.92496 0.79267 0.92163 0.14993 0.05431 0.18878 1.17430 0.81408 0.74441 0.54280 0.85578 0.91625 0.86515 0.15933 0.17437 0.12715 1.17431 0.81407 0.74545 0.54373 0.87702 0.88050 0.87896 0.18107 0.07305 0.19650 1.17439 0.81398 0.74873 0.57306 0.84898 0.88806 0.87419 0.23259 0.09623 0.22010 1.17439 0.81398 0.74934 0.57743 0.84328 0.90533 0.86226 0.14050 0.20763 0.14731 1.17440 0.81399 0.76874 0.28741 0.83700 0.94531 0.78767 0.00725 -0.12512 0.13744 1.17427 0.81383 0.74538 0.47710 0.89170 0.90024 0.83606 -0.13427 -0.09613 0.12726 1.17449 0.81407 0.73653 0.77048 0.84688 0.95492 0.77654 0.13750 0.24523 0.12760 1.17449 0.81407 0.73640 0.77128 0.94698 0.74262 0.88907 0.20823 0.09352 0.20825 1.17439 0.81383 0.76384 0.41080 0.87200 0.90276 0.79899 0.10876 -0.01640 0.19780 1.17427 0.81414 0.74199 0.52873 0.89421 0.92277 0.83645 0.03635 0.13720 0.23896 1.17436 0.81402 0.74972 0.54750 0.89873 0.91437 0.80601 0.17179 0.03570 0.22351 1.17437 0.81398 0.75411 0.54057 0.91873 0.89836 0.80323 0.17948 0.01863 0.19396 1.17444 0.81409 0.76815 0.50993 0.89316 0.90167 0.78180 0.18881 0.13723 0.21628 1.17437 0.81407 0.75057 0.54025 0.87438 0.93856 0.80596 0.04602 0.13219 0.19774 1.17451 0.81397 0.75054 0.65380 0.89821 0.78136 0.85229 0.02124 -0.04765 0.19248 0.51244 0.26271 0.51076 0.27231 0.51421 0.25876 0.51304 0.26468 0.51250 0.23732 0.51344 0.23555 0.51247 0.23904 0.51352 0.23615 0.51758 0.24611 0.51767 0.24745 0.51599 0.23585 0.51608 0.24990 0.49515 0.17892 0.51062 0.21998 0.51105 0.19765 0.51043 0.21848 0.51136 0.19831 0.51578 0.25433 0.51821 0.27749 0.50721 0.20662 0.51731 0.24964 0.51212 0.23377 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 Cl Cl Cl N N 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 -0.053922 -0.052942 -0.061645 -0.170402 -0.403253 -0.047951 -0.592287 0.442740 0.480141 -0.357030 -0.392183 -0.389201 -0.373624 -0.364655 -0.470324 -0.421462 0.365907 0.264556 -0.584248 -0.584901 -0.026769 -0.325066 -0.335703 -0.295413 -0.385557 -0.274114 -0.090737 0.224854 0.216930 0.227033 0.222281 0.250180 0.251003 0.248497 0.250329 0.236309 0.234878 0.248162 0.234025 0.325928 0.269405 0.291302 0.271088 0.290326 0.229883 0.204297 0.286171 0.233047 0.254117 0.00000 -2.26910506e+00 -1.47281641e+00 8.66695308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7675 -3.7435 2.2029 7.2202 -221.7147 -182.8144 -186.0619 -10.4454 0.8841 -3.4691 -24.8511 14.0493 10.8018 -10.4454 0.8841 -3.4691 55.9500 -317.8327 56.3509 74.3397 -59.9015 101.2933 65.2281 -54.2688 -7.2553 19.6039 -20908.9573 -6464.7525 -1536.0495 -203.5001 -539.4992 137.4956 -161.5420 -95.0550 -112.5291 -4379.0327 -3697.0738 -1303.8427 -121.6700 55.8384 28.5689 0 -2356.309216 4.854E-9 5.512E-6 -18.4761478,10.4452935,8.0308543,-7.7659199,0.6573294,-2.5791545 C01 [X(C21H22Cl3N3)] -2.2691051 -1.4728164 0.8666953 @ -0.000004829 -0.000008196 -0.000004200 -0.000003045 0.000010305 -0.000002341 0.000000039 0.000001129 -0.000008864 -0.000021181 0.000004312 0.000005787 -0.000007022 -0.000006150 0.000007005 -0.000003373 0.000005246 0.000002578 0.000007569 -0.000000929 0.000003335 0.000016398 -0.000005542 0.000011194 -0.000004900 0.000009977 0.000005972 0.000002528 0.000008127 0.000002342 0.000002010 -0.000005407 -0.000000019 0.000012716 0.000003343 -0.000012597 -0.000011645 0.000007242 -0.000009923 -0.000001365 -0.000001890 -0.000000765 0.000007594 -0.000006776 0.000004222 -0.000001135 -0.000005486 0.000001009 0.000008428 0.000013824 -0.000003615 -0.000004300 -0.000008815 0.000000410 0.000009350 0.000002814 0.000008667 -0.000003232 -0.000018337 -0.000008056 0.000007692 0.000000010 -0.000005279 -0.000002444 -0.000002708 0.000005153 -0.000004688 -0.000000902 -0.000000843 0.000000385 -0.000005931 -0.000004668 -0.000000555 -0.000004868 0.000002498 0.000004913 0.000003859 -0.000007374 -0.000006088 0.000002144 -0.000001664 0.000000088 0.000004884 0.000006912 0.000000259 0.000003969 0.000005409 0.000000805 0.000000973 0.000006823 0.000002698 -0.000003036 0.000003324 -0.000000565 -0.000003309 -0.000004313 -0.000001290 -0.000003585 -0.000003699 -0.000001642 0.000001684 -0.000002823 -0.000004240 -0.000001250 -0.000001218 0.000000864 0.000003800 -0.000001351 0.000001729 -0.000003460 0.000004284 0.000000269 0.000005635 -0.000001448 0.000001837 -0.000000627 0.000005825 0.000000049 0.000003288 0.000000935 -0.000001163 -0.000001900 -0.000000365 -0.000001231 -0.000003134 0.000002436 -0.000000810 -0.000001253 -0.000006278 0.000000465 0.000001157 -0.000004063 0.000001997 -0.000000171 0.000005168 0.000001527 0.000002621 -0.000000736 -0.000000819 0.000002108 -0.000003410 0.000001564 -0.000000213 0.000003504 -0.000002210 0.000001423 -0.000004883 400.6037999999997 AuxInfo=1/0/N:15,16,26,13,14,23,7,22,19,20,10,25,11,12,24,9,27,8,18,17,21,1,2,3,5,6,4/E:(1,2)(4,5)(9,10)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2/rA:49ClClClNNN2CC3C3CCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7;s5s7;s4;s4;s8;s8;s9s13;s9s14;s5;s17;s1s11;s2s12;s6s18;s17;s18;s21;s6s22;s23;s3s24s26;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s5;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000078217 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H22Cl3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.6037999999997 0 1 AuxInfo=1/0/N:15,16,26,13,14,23,7,22,19,20,10,25,11,12,24,9,27,8,18,17,21,1,2,3,5,6,4/E:(1,2)(4,5)(9,10)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2/rA:49ClClClNNN2CC3C3CCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7;s5s7;s4;s4;s8;s8;s9s13;s9s14;s5;s17;s1s11;s2s12;s6s18;s17;s18;s21;s6s22;s23;s3s24s26;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s5;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16087.inp" -scrdir="/scratch/" chk=000078217-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078217 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 35 35 35 14 14 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 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000040 0.077392 0.024654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.313256e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2636.8777299991 338 772 338 110 110 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.6037999999997 AuxInfo=1/0/N:15,16,26,13,14,23,7,22,19,20,10,25,11,12,24,9,27,8,18,17,21,1,2,3,5,6,4/E:(1,2)(4,5)(9,10)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2/rA:49ClClClNNN2CC3C3CCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7;s5s7;s4;s4;s8;s8;s9s13;s9s14;s5;s17;s1s11;s2s12;s6s18;s17;s18;s21;s6s22;s23;s3s24s26;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s5;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.399172 0.000000 13.389819 8.900642 0.000000 4.151231 4.150450 9.849364 0.000000 9.484255 8.396587 6.944087 6.388509 0.000000 12.792638 10.991911 5.191550 9.847810 4.288223 0.000000 8.554635 8.551433 9.200150 5.829356 2.478822 6.657141 0.000000 4.954039 4.954989 9.378273 1.413387 5.121195 8.839276 4.416052 0.000000 7.206894 7.213784 9.047129 4.306777 2.968468 7.208652 1.523131 2.893394 0.000000 9.241101 9.146053 8.399464 6.569157 1.465890 5.255200 1.552465 5.203126 2.568292 0.000000 2.806650 5.017654 10.746507 1.473273 7.286010 10.576608 6.713312 2.517527 5.226445 7.351966 0.000000 5.012950 2.804695 9.751211 1.473166 7.137721 10.451462 6.717148 2.516822 5.228284 7.500532 2.515586 0.000000 6.321329 4.796342 8.699550 2.478430 4.514487 8.333529 3.871518 1.428000 2.472647 4.757781 3.832632 2.925481 0.000000 4.792942 6.328236 9.849583 2.479177 4.789265 8.558860 3.866853 1.430411 2.469760 4.558210 2.925344 3.833277 2.440099 0.000000 7.293749 6.039081 8.536408 3.766490 3.450712 7.533834 2.567112 2.469047 1.417504 3.555186 4.986340 4.335727 1.410452 2.806987 0.000000 6.029798 7.300862 9.687943 3.764732 3.796996 7.773864 2.565557 2.469256 1.418468 3.286174 4.331613 4.985754 2.809019 1.406497 2.418404 0.000000 10.468814 9.092556 6.111517 7.406347 1.382221 2.906028 3.799418 6.237513 4.323786 2.518001 8.243117 8.104196 5.671383 5.924390 4.726999 5.020385 0.000000 10.902937 8.627450 4.654889 7.590679 2.464633 2.505640 4.916401 6.586453 5.164612 3.842764 8.485455 8.082234 5.942866 6.535797 5.218846 5.873342 1.457389 0.000000 1.890237 6.009822 12.178253 2.482806 8.162426 11.727247 7.150084 3.286024 5.721525 7.987350 1.540997 3.375927 4.563567 3.436174 5.607104 4.744076 9.240896 9.645879 0.000000 6.025712 1.889909 8.530867 2.483847 7.018510 9.821451 7.132590 3.285175 5.720713 7.663386 3.390067 1.540878 3.432294 4.571141 4.743966 5.611198 7.772843 7.486739 4.604645 0.000000 12.075447 9.706086 4.127443 8.879179 3.761160 1.391707 6.229638 7.939830 6.566896 5.006882 9.698253 9.351123 7.353117 7.852345 6.666257 7.201710 2.488917 1.448863 10.913706 8.633693 0.000000 11.300820 10.462146 6.844761 8.553394 2.449162 2.461424 4.465486 7.356958 5.251520 2.962663 9.270138 9.363154 6.903428 6.840332 5.893819 5.816244 1.414405 2.452793 10.202037 9.080659 2.782892 0.000000 10.438910 7.354957 4.096293 6.830900 2.946480 3.778592 5.107601 5.960956 5.020116 4.410036 7.844931 7.105304 5.197408 6.212942 4.696331 5.784871 2.543641 1.430264 9.074623 6.378958 2.476646 3.792696 0.000000 12.710646 9.634326 2.788866 9.389096 4.949815 2.408208 7.399825 8.601468 7.576599 6.294525 10.228597 9.683189 7.982834 8.696362 7.466800 8.211278 3.802250 2.486955 11.544513 8.767402 1.433402 4.216165 2.836200 0.000000 12.403916 11.275576 6.405294 9.658206 3.733840 1.350215 5.876756 8.540473 6.611392 4.383321 10.343284 10.407425 8.091391 8.077840 7.159657 7.139291 2.453232 2.789940 11.367497 9.966554 2.325847 1.421357 4.216667 3.625258 0.000000 11.163075 7.281421 2.793730 7.482896 4.344777 4.247789 6.463794 6.813814 6.268709 5.808787 8.491460 7.544428 6.053499 7.240481 5.768622 6.986853 3.820158 2.468641 9.820689 6.573414 2.857884 4.919508 1.398879 2.463252 5.032268 0.000000 12.279516 8.517725 1.826104 8.757816 5.154907 3.682986 7.474808 8.097164 7.430217 6.599696 9.673664 8.865312 7.411800 8.412617 7.071786 8.098310 4.285436 2.829016 11.037213 7.833868 2.440275 5.060382 2.426944 1.389968 4.765439 1.422710 0.000000 9.304013 8.602601 9.112732 6.298824 2.764124 6.810821 1.105951 4.909048 2.164754 2.173468 7.340811 6.990789 4.071500 4.626720 2.666438 3.454447 4.016374 5.005072 7.775311 7.370464 6.319350 4.753264 5.092342 7.423928 6.108894 6.393588 7.433209 0.000000 8.588338 9.350546 10.258711 6.317279 3.411133 7.401690 1.106354 4.926742 2.173526 2.159398 7.061273 7.308528 4.573112 4.163883 3.367003 2.799959 4.639997 5.872407 7.289307 7.888885 7.118866 5.065727 6.171651 8.354298 6.482369 7.541420 8.510959 1.779535 0.000000 10.258544 10.126763 8.767575 7.639990 2.111189 5.173966 2.180719 6.258305 3.507202 1.107396 8.435625 8.542146 5.735472 5.605158 4.448073 4.281609 2.764404 4.160971 9.015941 8.704943 5.143968 2.794756 4.926900 6.496139 4.156584 6.301282 6.954243 2.458221 2.485878 0.000000 8.787904 9.436950 8.805555 6.533844 2.133344 5.423577 2.194815 5.226602 2.876691 1.112616 7.108100 7.622168 5.082671 4.337183 4.063851 3.090339 2.921256 4.258996 7.720568 7.817368 5.307144 3.107578 4.922996 6.621067 4.468874 6.294268 7.008092 3.093131 2.466811 1.787159 0.000000 2.936208 5.737942 10.489142 2.135125 6.876044 9.982682 6.460060 2.712803 5.052203 6.910893 1.104276 3.374424 4.097823 2.657417 5.058359 3.988606 7.750643 8.049043 2.181495 3.967513 9.196984 8.675193 7.554796 9.783839 9.709708 8.256477 9.347929 7.212513 6.784391 7.996915 6.526909 0.000000 2.978924 4.612305 10.820664 2.111835 8.048047 11.092061 7.678468 3.383816 6.181057 8.247942 1.104300 2.575852 4.561550 3.955314 5.814440 5.352526 8.914013 9.006730 2.169792 3.167214 10.154707 9.977794 8.269909 10.552450 10.969541 8.757334 9.907104 8.270213 8.091934 9.345291 8.013767 1.769229 0.000000 5.719048 2.936732 9.900251 2.135263 7.089132 10.588864 6.478523 2.712815 5.057816 7.415695 3.368761 1.104594 2.661418 4.096073 3.997173 5.057897 8.133621 8.145236 3.940928 2.181353 9.470117 9.425046 7.133935 9.827625 10.518757 7.608989 8.988198 6.596584 7.067214 8.395705 7.676985 4.232384 3.592529 0.000000 4.601955 2.972059 10.660696 2.111270 8.201589 11.491281 7.687988 3.383510 6.183551 8.508899 2.569894 1.104176 3.956691 4.560075 5.357927 5.812055 9.169635 9.148709 3.148014 2.168709 10.395674 10.407539 8.169914 10.696586 11.448523 8.557528 9.855285 7.987560 8.204077 9.556640 8.573742 3.590227 2.314217 1.769781 0.000000 6.791417 3.961512 8.524086 2.738310 5.170791 8.768870 4.722972 2.198931 3.445255 5.592131 4.206683 2.588289 1.093923 3.445801 2.156406 3.902328 6.235208 6.297125 4.979328 2.931004 7.675138 7.549706 5.344348 8.141188 8.662632 5.998197 7.404548 4.728332 5.481193 6.519656 6.022019 4.661332 4.734681 2.072752 3.628594 0.000000 3.952334 6.799752 10.538714 2.736366 5.602424 9.158295 4.718022 2.199692 3.442710 5.290485 2.585525 4.204055 3.444474 1.093792 3.900101 2.152716 6.650830 7.282116 2.928652 4.993331 8.523964 7.453604 7.030829 9.368633 8.648183 8.023674 9.130262 5.570293 4.862111 6.317652 4.871407 2.069394 3.625510 4.651847 4.726575 4.373790 0.000000 8.315306 6.261098 8.252011 4.639136 3.479051 7.421543 2.776202 3.452229 2.178056 3.734375 5.952422 4.954069 2.163032 3.904539 1.097909 3.419675 4.685195 5.078528 6.575508 5.228111 6.511800 5.890038 4.486068 7.259270 7.109394 5.508712 6.821782 2.426046 3.655818 4.445083 4.486609 6.090007 6.714760 4.446297 5.990732 2.455578 4.997629 0.000000 6.243186 8.327187 10.270548 4.636063 4.065550 7.840305 2.773400 3.451991 2.178937 3.255984 4.948161 5.950207 3.906212 2.158860 3.419405 1.097351 5.192697 6.218111 5.220535 6.587124 7.452092 5.738943 6.359877 8.568053 7.060622 7.618744 8.617192 3.813530 2.667511 4.136526 2.754770 4.439147 5.984744 6.083699 6.707746 4.999629 2.450884 4.336964 0.000000 8.884718 7.382224 6.694121 5.540151 1.021255 4.866898 2.551562 4.317557 2.534096 2.115456 6.534869 6.191301 3.614869 4.212972 2.670885 3.427472 2.079102 2.651162 7.472457 6.036893 4.080493 3.353654 2.603082 5.062726 4.527185 3.956563 4.991625 2.776378 3.611694 2.946907 2.730560 6.221185 7.253611 6.129565 7.269734 4.202796 5.110133 2.728032 3.955560 0.000000 2.433758 5.713488 12.625782 2.807764 8.827095 12.471993 7.738296 3.768723 6.293327 8.692061 2.206648 3.239270 4.850846 4.205298 5.986656 5.482750 9.942837 10.288680 1.100175 4.599743 11.588370 10.975036 9.608387 12.161240 12.154256 10.290607 11.560238 8.246805 7.897185 9.706848 8.529372 3.108525 2.512792 3.656129 2.743001 5.061964 3.882877 6.855136 6.056816 8.074795 0.000000 2.433678 6.646449 12.325533 2.785220 7.712843 11.462047 6.443982 3.109087 5.101761 7.364772 2.209243 3.875758 4.340924 2.940815 5.169936 4.080033 8.864693 9.420327 1.099387 5.172746 10.724823 9.757453 8.960350 11.473422 10.989927 9.836898 11.059210 7.094073 6.458449 8.343433 7.088288 2.569370 3.104405 4.235833 3.868719 4.924979 2.434366 6.158724 4.461261 7.101470 1.806920 0.000000 5.744504 2.433810 8.610397 2.806314 7.433078 9.959980 7.705477 3.763845 6.285116 8.096166 3.258341 2.206675 4.196150 4.855807 5.475751 5.985787 8.083687 7.756389 4.610943 1.100023 8.806978 9.331439 6.710376 8.890941 10.142798 6.835489 7.987620 8.058642 8.441424 9.167085 8.121391 3.687489 2.767896 3.108813 2.513936 3.882114 5.078288 6.059328 6.865151 6.498818 4.714639 5.317065 0.000000 6.669085 2.434090 7.569603 2.789888 6.083009 8.800811 6.419003 3.111425 5.102425 6.845403 3.896560 2.209553 2.935869 4.355633 4.078550 5.180639 6.781887 6.437553 5.178930 1.099339 7.589794 8.118436 5.297071 7.726301 8.976908 5.506593 6.796417 6.607681 7.267658 7.859003 7.074022 4.272798 3.892380 2.567558 3.103772 2.434638 4.950088 4.468935 6.181440 5.089316 5.310952 5.574554 1.806245 0.000000 11.230237 11.006924 7.933462 8.739563 2.730106 3.418494 4.180126 7.480111 5.152994 2.656876 9.389509 9.662984 7.106011 6.791584 6.013440 5.639123 2.190844 3.462979 10.186062 9.542282 3.872999 1.092632 4.718307 5.305601 2.171586 5.926157 6.142014 4.561192 4.559424 2.254083 2.641810 8.765170 10.179257 9.706507 10.684424 7.856215 7.347748 6.076823 5.385042 3.730770 10.989982 9.641832 9.808788 8.633173 0.000000 9.658040 6.569316 4.932681 5.917986 2.665017 4.697534 4.429146 5.012116 4.160601 4.036569 7.026031 6.166605 4.147436 5.372818 3.668979 4.996648 2.812605 2.205255 8.197609 5.558992 3.482209 4.206957 1.096607 3.932132 4.917794 2.139128 3.410057 4.381777 5.525424 4.692811 4.623391 6.832195 7.496720 6.121314 7.251101 4.273697 6.265163 3.450674 5.694994 1.989471 8.678200 8.064561 6.007975 4.475775 4.969681 0.000000 13.641354 10.596171 2.958856 10.414780 5.894315 2.587411 8.360294 9.647221 8.600236 7.174409 11.204370 10.716173 9.063644 9.699997 8.541551 9.200588 4.656877 3.464507 12.536975 9.759781 2.169636 4.813748 3.928634 1.092684 3.931041 3.465430 2.182788 8.394192 9.276204 7.289908 7.446387 10.718967 11.501143 10.889298 11.713552 9.227280 10.330944 8.335369 9.497347 6.090184 13.176543 12.475905 9.829409 8.735560 5.869597 5.024710 0.000000 13.115068 12.335576 7.268115 10.566703 4.620546 2.076659 6.555517 9.429566 7.400690 5.030130 11.184583 11.382555 9.037458 8.858664 8.065919 7.862141 3.441000 3.887219 12.158596 10.984696 3.309564 2.176826 5.313345 4.482802 1.097311 6.093033 5.719153 6.819474 7.026097 4.648164 5.003282 10.498785 11.836123 11.507196 12.411492 9.659069 9.365717 8.038892 7.656681 5.486773 12.983937 11.737716 11.134419 10.014036 2.482324 6.005353 4.583575 0.000000 11.015367 6.465089 2.909467 7.205419 5.017765 5.340404 6.893271 6.687427 6.515381 6.450666 8.271350 7.062470 5.880863 7.319069 5.796324 7.232649 4.716029 3.464067 9.620659 5.982622 3.951087 5.909796 2.175960 3.444568 6.108227 1.093405 2.187255 6.768729 7.992941 7.022202 6.969562 8.160194 8.442604 7.097419 8.035799 5.638172 8.119357 5.503702 7.980609 4.446319 9.991385 9.725008 6.284419 4.941433 6.876441 2.471048 4.361382 7.176474 0.000000 C21H22Cl3N3 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 0 400.6037999999997 AuxInfo=1/0/N:15,16,26,13,14,23,7,22,19,20,10,25,11,12,24,9,27,8,18,17,21,1,2,3,5,6,4/E:(1,2)(4,5)(9,10)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2/rA:49ClClClNNN2CC3C3CCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s7;s5s7;s4;s4;s8;s8;s9s13;s9s14;s5;s17;s1s11;s2s12;s6s18;s17;s18;s21;s6s22;s23;s3s24s26;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s5;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1716635 0.0634530 0.0512171 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= 23871 NPrTT= 118000 LenC2= 18310 LenP2D= 54266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.13D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2355.95358551965 -2356.04329097087 -0.089705451217 -2356.22946066033 -0.186169689462 -2353.16542302535 3.064037634985 -2355.91433250835 -2.748909483007 -2356.27774027330 -0.363407764950 -2356.30841461964 -0.030674346337 -2356.30902192550 -0.000607305864 -2356.30924417317 -0.000222247668 -2356.30925503409 -0.000010860923 -2356.30925676838 -0.000001734287 -2356.30926501329 -0.000008244903 -2356.30926024418 0.000004769101 -2356.30926726360 -0.000007019416 -2356.30926743214 -0.000000168538 -2356.30926743492 -0.000000002779 -2356.30926743526 -0.000000000338 -2356.30926743529 -0.000000000029 -2356.30926743531 -0.000000000022 -2356.30926744 19 2.347453052737e+03 -1.081983115829e+04 3.479191108116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365992 IEndB= 365992 NGot= 402653184 MDV= 402418415 LenX= 402418415 LenY= 402303730 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652352 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 149 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 7.94D+02 1.39D+01. AX will form 149 AO Fock derivatives at one time. 149 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 2.44D+02 2.28D+00. 149 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 9.92D-01 9.89D-02. 148 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 1.02D-03 4.29D-03. 106 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 2.24D-07 4.06D-05. 13 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 2.44D-11 4.31D-07. 3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 4.74D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 717 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.517 6.603 358.097 -0.289 -10.642 191.742 540.133 28.557 694.033 -22.485 -44.706 366.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10895S 2017-06-13T14:05:07.000+02:00 -100.70198 -100.70184 -100.69869 -14.05345 -14.03070 -13.98248 -9.97350 -9.97336 -9.97319 -9.96876 -9.96865 -9.96737 -9.96675 -9.95285 -9.94434 -9.93160 -9.92750 -9.92709 -9.92595 -9.92531 -9.92470 -9.92444 -9.92361 -9.92360 -9.92259 -9.91250 -9.90478 -9.18057 -9.18044 -9.17771 -7.00630 -7.00616 -7.00344 -6.99277 -6.99263 -6.99251 -6.99237 -6.98980 -6.98940 -0.90038 -0.88042 -0.85321 -0.80249 -0.79787 -0.79066 -0.78030 -0.75769 -0.73987 -0.71418 -0.71243 -0.69216 -0.68948 -0.67870 -0.67049 -0.64742 -0.60619 -0.59966 -0.58828 -0.57756 -0.56944 -0.55968 -0.54858 -0.53428 -0.50714 -0.50149 -0.47922 -0.47415 -0.46364 -0.45022 -0.44617 -0.44348 -0.43992 -0.42570 -0.42112 -0.41376 -0.41051 -0.40509 -0.39858 -0.39680 -0.39272 -0.39089 -0.38328 -0.37541 -0.37361 -0.37081 -0.36760 -0.36515 -0.35729 -0.35173 -0.34594 -0.34164 -0.33219 -0.32840 -0.32302 -0.31592 -0.31368 -0.29682 -0.28127 -0.27710 -0.27070 -0.26749 -0.26683 -0.26507 -0.26486 -0.24719 -0.23408 -0.21946 -0.19739 -0.19317 -0.18463 -0.07616 -0.06213 -0.04974 -0.04962 -0.04885 -0.02956 -0.01328 -0.01180 0.03973 0.04359 0.05108 0.05387 0.06864 0.07490 0.08060 0.08660 0.08860 0.09106 0.09603 0.09996 0.10502 0.10594 0.11786 0.11913 0.12774 0.13105 0.13317 0.13956 0.14240 0.14628 0.15273 0.15373 0.15991 0.16138 0.16377 0.16620 0.16949 0.17633 0.17706 0.18389 0.19034 0.19871 0.21189 0.21500 0.22041 0.22119 0.22988 0.23072 0.24190 0.24504 0.25007 0.25347 0.25475 0.25629 0.27292 0.27542 0.27749 0.28591 0.28759 0.29308 0.29926 0.30249 0.30815 0.31015 0.31265 0.31659 0.32480 0.33029 0.33272 0.33629 0.34271 0.34656 0.34909 0.35379 0.35699 0.36245 0.36399 0.36503 0.37317 0.37980 0.38279 0.39155 0.39490 0.39553 0.40190 0.40237 0.40671 0.41017 0.41635 0.42156 0.42296 0.42580 0.42790 0.43164 0.44359 0.44863 0.45450 0.45795 0.47249 0.47865 0.48717 0.50312 0.50918 0.51681 0.52641 0.53339 0.54472 0.55228 0.55827 0.56482 0.57150 0.59779 0.60570 0.60731 0.61690 0.62122 0.63054 0.64155 0.65146 0.65722 0.66063 0.66537 0.67152 0.67747 0.69239 0.69984 0.70119 0.70264 0.71084 0.71697 0.73531 0.74645 0.75229 0.75663 0.78016 0.80247 0.81462 0.81961 0.85157 0.85710 0.87142 0.87481 0.88964 0.90201 0.90638 0.91747 0.93008 0.93483 0.94501 0.94682 0.95585 0.96849 0.98082 0.98452 0.99874 1.00591 1.01319 1.02259 1.02568 1.03221 1.06346 1.06734 1.07757 1.08274 1.09531 1.10180 1.10363 1.12657 1.12884 1.14564 1.14961 1.15545 1.17238 1.18182 1.20871 1.23456 1.25421 1.28442 1.29947 1.32901 1.35680 1.37947 1.40398 1.42786 1.44239 1.48146 1.49601 1.52223 1.54143 5.87920 5.89029 5.89168 5.89268 5.89593 5.91016 5.91116 5.91312 5.91473 8.64461 8.66077 8.81153 22.26091 22.30612 22.46253 22.47030 22.47379 22.52198 22.53994 22.55898 22.56151 22.56824 22.57568 22.60083 22.61291 22.62216 22.65380 22.67742 22.70141 22.71630 22.72436 22.77421 22.77959 31.52782 31.53511 31.56509 217.51812 217.53640 217.71303 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 Cl Cl Cl N N 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 -0.053905 -0.052949 -0.061656 -0.170399 -0.403232 -0.047984 -0.592324 0.443030 0.480217 -0.357041 -0.392157 -0.389244 -0.373885 -0.364680 -0.470344 -0.421485 0.365874 0.264503 -0.584297 -0.584893 -0.026618 -0.325088 -0.335706 -0.295495 -0.385550 -0.274097 -0.090707 0.224852 0.216937 0.227038 0.222290 0.250173 0.250985 0.248520 0.250333 0.236351 0.234870 0.248162 0.234006 0.325917 0.269424 0.291301 0.271092 0.290321 0.229903 0.204309 0.286183 0.233041 0.254105 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 27 Cl Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C -0.053905 -0.052949 -0.061656 -0.170399 -0.077315 -0.047984 -0.150534 0.443030 0.480217 0.092286 0.109001 0.109609 -0.137534 -0.129810 -0.222182 -0.187479 0.365874 0.264503 -0.023571 -0.023481 -0.026618 -0.095185 -0.131397 -0.009312 -0.152509 -0.019992 -0.090707 -0.00014 2.24170229e+00 -1.44300248e+00 -9.81049746e-01 3.29516700e+02 6.60275301e+00 3.58097369e+02 -2.89118617e-01 -1.06424670e+01 1.91741727e+02 -3.7488 -1.8992 -0.1353 -0.0013 1.3823 2.6555 9.5723 10.4335 16.7227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4468 9.8073 16.6891 32.0912 36.5716 40.2371 56.7699 65.3535 78.4574 95.1160 106.6471 130.3440 131.7719 142.1721 185.4523 203.0564 208.2959 221.4158 237.9463 243.1291 245.2432 265.0630 281.4037 300.2241 345.4899 363.7098 376.0125 386.9443 416.2822 421.3034 443.6002 478.9036 483.2762 506.2511 513.1925 520.5448 530.3260 558.1266 578.5681 617.1606 636.7308 641.5984 643.3819 658.8746 696.5123 699.2559 727.8653 740.8978 762.2488 782.9327 788.0947 792.2890 809.3816 810.6489 817.2026 825.3690 827.4422 854.0318 894.2791 896.2496 934.4723 943.0298 949.3447 951.3298 959.1063 977.1935 999.3806 1001.6534 1017.6647 1034.3195 1035.7359 1039.0083 1042.6740 1062.1189 1094.3162 1120.1099 1128.8346 1139.2023 1168.0250 1179.0800 1201.2063 1202.4254 1207.9144 1221.8826 1225.8092 1237.0805 1248.1580 1256.4179 1256.8939 1277.4485 1293.9557 1307.8052 1321.8771 1331.4566 1333.4171 1345.4091 1352.8820 1355.3138 1375.1567 1378.0401 1387.8944 1392.4440 1418.7186 1428.6907 1440.6221 1458.6759 1459.6752 1464.3518 1469.8846 1483.8267 1487.1856 1502.2526 1517.4065 1532.0943 1557.5653 1568.0093 1585.3274 1610.2680 1629.1237 2931.9028 2993.9185 3012.8369 3013.8808 3018.4944 3055.1976 3063.1829 3063.5114 3069.0385 3075.0914 3111.2675 3116.9588 3119.3971 3122.4132 3146.9614 3147.7109 3156.8188 3162.3013 3172.3665 3173.4110 3182.5926 3536.8628 12.3341 11.5565 6.5114 12.0075 10.9634 7.0689 5.9382 3.6888 5.5491 4.2777 3.4963 2.9834 3.6307 4.0587 3.0328 9.1911 4.9657 6.2983 4.1850 3.2366 5.1536 5.5734 5.3158 4.6376 3.4932 2.8602 3.7596 5.0816 3.0590 2.8278 3.8990 2.5640 2.2062 2.9725 2.9371 3.0806 4.5902 2.9872 6.2567 5.8590 6.6475 3.9469 4.7980 5.9314 4.3239 4.1785 3.1972 4.3197 1.8684 1.1268 2.8622 1.3656 1.9658 2.0387 1.2602 1.6129 3.0674 4.1337 2.9223 1.5086 1.3494 1.3794 1.4306 2.4495 1.4653 2.5756 1.4555 2.5309 2.3841 4.0501 2.3867 2.4962 1.9239 1.8860 2.6607 1.5579 1.9775 1.5107 1.4707 1.6660 1.2794 1.2328 2.1188 2.1478 1.8320 1.4139 1.3828 1.1633 1.1631 1.3490 1.1876 1.7839 1.6663 1.8346 1.4709 1.7537 1.2760 1.4237 3.4472 2.5322 1.8033 4.3554 2.5719 3.2219 2.4376 1.0960 1.0957 1.1230 2.3150 1.0847 1.0821 1.1307 2.5698 4.9058 3.9466 6.4089 6.4183 6.6171 6.3147 1.0665 1.0648 1.0605 1.0900 1.0611 1.1027 1.0570 1.0582 1.1028 1.1035 1.0894 1.0898 1.0892 1.0883 1.1117 1.1117 1.0930 1.0936 1.0933 1.0951 1.0933 1.0760 0.0006 0.0007 0.0011 0.0073 0.0086 0.0067 0.0113 0.0093 0.0201 0.0228 0.0234 0.0299 0.0371 0.0483 0.0615 0.2233 0.1269 0.1819 0.1396 0.1127 0.1826 0.2307 0.2480 0.2463 0.2457 0.2229 0.3132 0.4483 0.3123 0.2957 0.4521 0.3465 0.3036 0.4489 0.4557 0.4918 0.7606 0.5482 1.2340 1.3148 1.5879 0.9573 1.1702 1.5171 1.2359 1.2038 0.9980 1.3971 0.6396 0.4069 1.0474 0.5051 0.7588 0.7894 0.4959 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