Gaussian 09 GINC-KIMIK2035 CBGUSER 000269346 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,19,21,20,22,17,18,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,21.1,22.1/rA:46O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;s7;s8s11;s9;s10s13;s1s3;s2s4;s15;s16;s17;s18s19;s17;s18s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29158.inp" -scrdir="/scratch/" chk=000269346.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269346 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 22 15 16 5 15 41 6 16 42 7 8 23 9 10 24 11 25 26 12 27 28 13 29 30 14 31 32 12 33 34 35 36 14 37 38 39 40 17 18 19 21 20 22 20 43 44 22 45 46 1.2202 1.2202 1.4872 1.393 1.0143 1.4872 1.393 1.0143 1.5466 1.5466 1.1214 1.5466 1.5466 1.1214 1.5377 1.1023 1.1048 1.5374 1.1049 1.1022 1.5377 1.1023 1.1048 1.5374 1.1049 1.1022 1.542 1.1032 1.1031 1.1031 1.1032 1.542 1.1032 1.1031 1.1031 1.1032 1.5034 1.5034 1.4011 1.4002 1.4002 1.401 1.3973 1.0923 1.0902 1.3973 1.0902 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 5 5 15 6 6 16 3 3 3 7 7 8 4 4 4 9 9 10 5 5 5 11 11 25 5 5 5 12 12 27 6 6 6 13 13 29 6 6 6 14 14 31 7 7 7 12 12 33 8 8 8 11 11 35 9 9 9 14 14 37 10 10 10 13 13 39 1 1 3 2 2 4 15 15 19 16 16 20 17 17 20 18 18 19 17 17 22 18 18 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 41 41 16 42 42 7 8 23 8 23 23 9 10 24 10 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 3 17 17 4 18 18 19 21 21 20 22 22 20 43 43 19 44 44 22 45 45 21 46 46 121.57 116.5977 121.8261 121.5702 116.598 121.8257 110.4654 110.4044 108.0635 105.6624 111.1403 111.1223 110.4651 110.4044 108.0631 105.6628 111.1401 111.1227 107.0108 112.0821 109.4418 111.872 110.7012 105.7631 106.957 109.4248 112.1195 110.707 111.9231 105.74 107.0103 112.0814 109.442 111.872 110.7017 105.7637 106.9578 109.4246 112.1199 110.7067 111.9229 105.7396 107.4838 110.8214 110.8186 110.644 111.0086 106.1073 107.4403 110.8577 110.8037 111.0476 110.6346 106.1011 107.4836 110.8208 110.8191 110.6437 111.0089 106.1075 107.4407 110.8572 110.8041 111.0472 110.6349 106.101 121.6148 123.43 114.9468 121.6165 123.4314 114.9437 118.3132 121.166 120.4887 121.1624 118.3157 120.4899 119.8005 119.7857 120.407 119.6969 120.4416 119.8506 119.6978 120.4418 119.8495 119.7996 119.787 120.4066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 15 15 15 41 41 41 5 5 41 41 16 16 16 42 42 42 6 6 42 42 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 4 4 4 10 10 10 24 24 24 4 4 4 9 9 9 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 9 9 9 37 37 37 38 38 38 1 1 3 3 2 2 4 4 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 43 43 17 17 45 45 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 7 8 23 7 8 23 1 17 1 17 9 10 24 9 10 24 2 18 2 18 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 14 37 38 14 37 38 14 37 38 13 39 40 13 39 40 13 39 40 8 35 36 8 35 36 8 35 36 10 39 40 10 39 40 10 39 40 19 21 19 21 20 22 20 22 20 43 20 43 22 45 22 45 19 44 19 44 21 46 21 46 18 44 18 44 18 46 18 46 121.7745 -121.7209 -0.003 -57.3434 59.1612 -179.1209 -1.0518 179.9698 178.0199 -0.9585 121.7421 -121.753 -0.0348 -57.38 59.1249 -179.1569 -1.0465 179.9735 178.0296 -0.9504 96.8579 -26.1349 -143.1415 -22.5562 -145.549 97.4444 -143.1986 93.8086 -23.198 -96.5144 143.5189 26.5291 22.94 -97.0267 145.9834 143.594 23.6274 -93.3625 96.8557 -26.1364 -143.1434 -22.5585 -145.5506 97.4425 -143.2015 93.8064 -23.2005 -96.519 143.5144 26.525 22.9353 -97.0314 145.9793 143.5896 23.623 -93.3664 13.6763 -107.3379 135.1359 136.7994 15.7852 -101.741 -105.5141 133.4717 15.9455 -14.6761 -136.1793 106.2886 104.4646 -17.0386 -134.5707 -137.8415 100.6554 -16.8767 13.6847 -107.3287 135.1449 136.8066 15.7932 -101.7332 -105.5059 133.4807 15.9542 -14.6662 -136.1688 106.2993 104.4745 -17.0282 -134.56 -137.8324 100.6649 -16.8669 0.6184 122.0027 -120.4527 121.744 -116.8716 0.6729 -120.7223 0.6621 118.2066 0.607 121.9906 -120.465 121.7316 -116.8847 0.6597 -120.7343 0.6493 118.1937 -50.378 127.5729 128.5796 -53.4696 127.5294 -50.4225 -53.5115 128.5367 179.4297 0.3756 1.4644 -177.5896 -179.0431 -0.2475 -1.1366 177.659 -179.044 -0.2485 -1.1364 177.6591 179.4304 0.3772 1.4642 -177.5889 -0.3252 -179.1279 178.7228 -0.0799 -0.325 178.7222 -179.1279 -0.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 12663 LenP2D= 38964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.16D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00165 0.00229 0.00274 0.00421 0.00464 0.00584 0.00818 0.00972 0.01293 0.01684 0.01715 0.01799 0.01875 0.01941 0.01981 0.02035 0.02094 0.02105 0.02113 0.02123 0.02149 0.02216 0.02409 0.02504 0.04062 0.04106 0.04204 0.04255 0.04449 0.04595 0.04629 0.04746 0.04867 0.04923 0.04958 0.04999 0.05081 0.05278 0.05449 0.05499 0.05560 0.05609 0.05998 0.06308 0.06532 0.06764 0.07031 0.07104 0.07173 0.07197 0.07228 0.07249 0.07295 0.07536 0.08746 0.08789 0.09531 0.09607 0.11340 0.11434 0.12987 0.13451 0.14599 0.15726 0.15927 0.15987 0.16050 0.16167 0.18282 0.18850 0.20443 0.20665 0.21983 0.22479 0.23037 0.23721 0.24230 0.24357 0.24953 0.25069 0.25839 0.26283 0.26361 0.26637 0.27023 0.27292 0.27504 0.27946 0.28658 0.28829 0.29626 0.30183 0.31266 0.31815 0.32226 0.32837 0.33159 0.33178 0.33187 0.33219 0.33283 0.33324 0.33340 0.33346 0.33356 0.33370 0.33382 0.33427 0.33432 0.33440 0.33497 0.33668 0.34384 0.34549 0.34665 0.34786 0.34913 0.35240 0.37593 0.41974 0.43339 0.45298 0.45445 0.45586 0.45798 0.46561 0.46790 0.48642 0.53033 0.81412 0.95269 RFO step: Lambda=-7.45982575D-08. 1 2 3 0.00129985 0.00000135 0.00000000 0.00000110 0.00000048 0.00000048 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 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 A90 D1 D2 D3 D4 D5 D6 D7 D8 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1.88985 1.98591 1.93186 1.87508 1.83176 1.88788 1.97089 1.92134 1.98001 1.87057 1.84481 1.93815 1.93962 1.93017 1.95528 1.85748 1.84877 1.94475 1.92546 1.95283 1.92743 1.86571 1.85017 1.92982 1.94216 1.92756 1.95046 1.86488 1.84399 1.94208 1.93509 1.95778 1.92871 1.85779 2.12462 2.12093 2.03751 2.12576 2.12130 2.03611 2.04755 2.16095 2.07413 2.16085 2.04779 2.07411 2.10587 2.05661 2.12056 2.10285 2.10807 2.07146 2.10285 2.10891 2.07071 2.10581 2.05698 2.12026 2.89826 -1.40636 0.73205 -0.18542 1.79314 -2.35163 -0.04040 3.11848 3.04237 -0.08193 1.34797 -2.95407 -0.79086 -1.70367 0.27748 2.44068 -0.02471 3.12296 3.02547 -0.11004 1.41500 -0.75175 -2.81689 -0.66352 -2.83027 1.38778 -2.76338 1.35306 -0.71208 -1.38592 2.83362 0.76975 0.67393 -1.38973 2.82960 2.79839 0.73474 -1.32913 1.40105 -0.75796 -2.81781 -0.65869 -2.81770 1.40564 -2.78246 1.34172 -0.71813 -1.41095 2.82149 0.75434 0.67407 -1.37666 2.83936 2.77187 0.72113 -1.34603 0.40121 -1.69273 2.52632 2.56276 0.46882 -1.59532 -1.62647 2.56278 0.49864 -0.42826 -2.55583 1.65787 1.60710 -0.52047 -2.58995 -2.56141 1.59420 -0.47528 0.39319 -1.69629 2.51726 2.52720 0.43772 -1.63191 -1.64254 2.55116 0.48153 -0.43343 -2.56245 1.65660 1.59438 -0.53464 -2.59878 -2.59290 1.56126 -0.50287 0.01799 2.14037 -2.06685 2.11716 -2.04364 0.03232 -2.09699 0.02539 2.10136 0.02336 2.14226 -2.07086 2.11432 -2.04997 0.02010 -2.09539 0.02351 2.09358 -0.31324 2.79198 2.81110 -0.36687 2.77655 -0.33266 -0.37110 2.80288 3.13985 0.01627 0.03276 -3.09082 -3.12944 -0.02917 -0.02474 3.07552 -3.13312 -0.03526 -0.02437 3.07348 -3.13993 0.01885 0.03238 -3.09203 -0.00825 -3.10701 3.11466 0.01590 -0.00787 3.11591 -3.10902 0.01475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.006419 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.918346e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 22 15 16 5 15 41 6 16 42 7 8 23 9 10 24 11 25 26 12 27 28 13 29 30 14 31 32 12 33 34 35 36 14 37 38 39 40 17 18 19 21 20 22 20 43 44 22 45 46 1.2745 1.2747 1.4805 1.3823 1.0208 1.4807 1.3821 1.021 1.5469 1.5534 1.104 1.5538 1.5472 1.1037 1.5612 1.1057 1.1051 1.5571 1.1069 1.1021 1.558 1.1019 1.1067 1.5602 1.1052 1.1056 1.5695 1.1065 1.1041 1.1041 1.105 1.5695 1.1049 1.1042 1.104 1.1068 1.5106 1.5105 1.4173 1.4204 1.4204 1.4174 1.4078 1.0947 1.0967 1.4079 1.0969 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A90 5 5 15 6 6 16 3 3 3 7 7 8 4 4 4 9 9 10 5 5 5 11 11 25 5 5 5 12 12 27 6 6 6 13 13 29 6 6 6 14 14 31 7 7 7 12 12 33 8 8 8 11 11 35 9 9 9 14 14 37 10 10 10 13 13 39 1 1 3 2 2 4 15 15 19 16 16 20 17 17 20 18 18 19 17 17 22 18 18 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 41 41 16 42 42 7 8 23 8 23 23 9 10 24 10 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 3 17 17 4 18 18 19 21 21 20 22 22 20 43 43 19 44 44 22 45 45 21 46 46 121.7315 118.2926 119.8985 121.8486 118.1364 119.8143 110.1983 111.7209 107.5063 102.5885 113.4645 111.4046 112.0905 110.029 107.396 102.6214 111.3005 113.4638 105.1386 112.9372 108.0809 113.4022 110.0606 107.1281 104.7786 108.3589 111.6925 110.7298 113.6902 107.509 104.9978 111.5603 108.2826 113.7877 110.6903 107.4344 104.9642 108.1766 112.9126 110.0877 113.4441 107.1664 105.695 111.0471 111.1377 110.5892 112.0313 106.426 105.9314 111.421 110.332 111.8826 110.4357 106.8904 106.0046 110.5644 111.2879 110.4423 111.7592 106.8408 105.659 111.2614 110.882 112.1612 110.5168 106.4417 121.7345 121.5264 116.7313 121.7948 121.5382 116.666 117.3226 123.804 118.8413 123.8156 117.3226 118.8368 120.6562 117.8383 121.4972 120.4843 120.7882 118.6809 120.4824 120.8291 118.6473 120.6556 117.8516 121.4854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 15 15 15 41 41 41 5 5 41 41 16 16 16 42 42 42 6 6 42 42 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 4 4 4 10 10 10 24 24 24 4 4 4 9 9 9 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 9 9 9 37 37 37 38 38 38 1 1 3 3 2 2 4 4 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 43 43 17 17 45 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 7 8 23 7 8 23 1 17 1 17 9 10 24 9 10 24 2 18 2 18 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 14 37 38 14 37 38 14 37 38 13 39 40 13 39 40 13 39 40 8 35 36 8 35 36 8 35 36 10 39 40 10 39 40 10 39 40 19 21 19 21 20 22 20 22 20 43 20 43 22 45 22 45 19 44 19 44 21 46 21 46 18 44 18 44 18 46 18 166.1447 -80.4935 42.0253 -10.6507 102.7111 -134.7701 -2.3451 178.6572 174.3998 -4.5978 77.2484 -169.2387 -45.2985 -97.5907 15.9222 139.8624 -1.4 178.9591 173.3545 -6.2864 81.0491 -43.095 -161.4262 -38.0424 -162.1865 79.4823 -158.3463 77.5095 -40.8216 -79.4298 162.3247 44.0849 38.59 -79.6555 162.1047 160.3087 42.0632 -76.1765 80.2371 -43.4629 -161.4858 -37.7754 -161.4755 80.5016 -159.4605 76.8394 -41.1835 -80.8882 161.5993 43.1724 38.5721 -78.9404 162.6328 158.7712 41.2587 -77.1682 23.0511 -96.9175 144.8128 146.9001 26.9316 -91.3382 -93.1215 146.9099 28.6402 -24.4763 -146.3697 95.0618 92.1479 -29.7455 -148.3141 -146.6982 91.4084 -27.1602 22.6323 -97.0828 144.3447 144.8984 25.1834 -93.3891 -94.005 146.2799 27.7074 -24.7196 -146.6872 95.0505 91.4836 -30.4839 -148.7462 -148.4415 89.5909 -28.6713 0.9553 122.5525 -118.5147 121.224 -117.1788 1.754 -120.2289 1.3683 120.3012 1.2045 122.5914 -118.8057 120.9994 -117.6137 0.9892 -120.2054 1.1815 119.7843 -18.0008 159.912 160.9992 -21.0881 159.1338 -19.0218 -21.2244 160.62 179.8971 0.9273 1.8771 -177.0927 -179.306 -1.6733 -1.4231 176.2097 -179.5302 -2.0448 -1.4008 176.0846 -179.8945 1.0816 1.8548 -177.1692 -0.4678 -178.0055 178.4639 0.9261 -0.4452 178.5428 -178.1289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,19,21,20,22,17,18,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,21.1,22.1/rA:46O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;s7;s8s11;s9;s10s13;s1s3;s2s4;s15;s16;s17;s18s19;s17;s18s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.218912 0.000000 2.282826 7.284010 0.000000 7.283844 2.282835 7.173865 0.000000 2.820542 8.752364 1.487184 8.642325 0.000000 8.752211 2.820568 8.642320 1.487181 10.113470 0.000000 3.946533 9.591823 2.492397 9.146896 1.546587 10.592667 0.000000 3.957279 9.333852 2.491466 9.469574 1.546576 10.905008 2.464815 0.000000 9.591586 3.946181 9.146737 2.492389 10.592544 1.546586 10.914475 11.319554 0.000000 9.333769 3.957665 9.469502 2.491460 10.904918 1.546571 11.319572 11.844576 2.464816 0.000000 5.189673 10.134111 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7.831331 8.892688 6.374224 7.640927 4.223220 12.776621 2.809276 2.393753 3.494746 4.256733 12.103961 13.791458 14.634018 13.586380 1.770380 0.000000 5.480083 10.219794 4.180729 11.101193 3.381825 12.467373 3.277477 2.213425 13.033675 13.518999 2.230233 1.104078 13.580865 13.867978 5.147326 9.988833 6.204910 8.640386 7.463163 8.578361 6.274826 7.564619 4.222465 12.527193 4.268282 3.516229 2.410996 2.810882 12.362323 13.917998 14.440276 13.283040 2.951145 2.395273 0.000000 4.623967 8.469081 3.142388 9.449535 3.011187 10.782113 3.235798 2.200280 11.346990 11.887076 2.212552 1.105004 11.969346 12.288184 4.009854 8.291008 4.774907 6.993108 6.081549 7.064694 4.647808 5.872681 4.038653 10.805899 3.988888 3.964956 3.068055 2.431895 10.669987 12.204234 12.780623 11.694441 2.344622 2.967074 1.774528 0.000000 9.035193 4.545300 9.055118 3.194552 10.431757 3.036403 10.997186 11.499694 2.204003 3.252518 11.552501 11.849972 1.104893 2.212598 8.389681 4.018052 7.063575 4.835365 6.382065 5.253862 6.767529 5.721125 10.518433 4.060078 10.364971 11.894741 12.419365 11.269273 2.431834 3.063685 3.963636 4.019150 10.933386 12.519888 12.934807 11.373394 0.000000 10.698922 5.395899 10.749590 4.198025 12.149767 3.375612 12.713117 13.169540 2.212668 3.258636 13.201357 13.472557 1.104193 2.228811 10.064564 5.136051 8.688967 6.238322 7.966324 6.735095 8.317918 7.151805 12.262413 4.208062 12.082397 13.630937 14.111457 12.899329 2.823803 2.401368 3.473180 4.256128 12.535423 14.163829 14.544744 12.934594 1.773962 0.000000 10.485733 6.080300 11.049189 4.167279 12.405523 3.381274 13.214031 13.351559 3.282227 2.214134 13.817929 13.887462 2.233745 1.104033 10.115497 5.482750 8.798019 6.460893 7.757541 6.521561 8.757596 7.687058 12.367463 4.234138 12.706886 14.077438 14.224186 12.936545 4.269322 3.540228 2.402417 2.799039 13.298457 14.849452 14.947038 13.378823 2.953728 2.395418 0.000000 8.782566 5.303247 9.396587 3.135170 10.718841 3.019602 11.558379 11.696730 3.242125 2.211394 12.232191 12.301539 2.214972 1.106790 8.443814 4.424919 7.186540 5.098947 6.117558 4.972227 7.279645 6.350890 10.636974 4.061085 11.071306 12.392430 12.539219 11.302594 3.980020 3.985056 3.070975 2.447786 11.776141 13.269483 13.367221 11.855105 2.343413 2.963769 1.770757 0.000000 3.229376 6.786212 1.020777 7.327654 2.160185 8.722131 2.567610 3.147837 9.104580 9.727185 2.943860 3.275348 9.447219 9.823634 2.087933 6.342071 2.613665 4.956480 3.974371 4.955548 2.608057 3.946222 2.919425 9.020840 2.460563 3.627903 4.113179 3.435631 8.443051 10.078457 10.719776 9.624556 2.666083 4.001454 4.377061 3.164983 8.701612 10.373596 10.886989 9.289973 0.000000 6.782792 3.228843 7.323434 1.020978 8.718046 2.158834 9.636315 9.522613 3.116129 2.572311 10.127798 10.041722 3.243791 2.902916 6.338967 2.087044 4.952763 2.611978 3.947215 2.612073 4.949196 3.968170 8.786934 2.936608 9.287913 10.548996 10.434039 9.054128 3.389630 4.090563 3.638094 2.492952 9.660359 11.196820 11.076394 9.497367 3.153104 4.345039 3.958907 2.593703 7.218443 0.000000 2.493381 5.846156 3.985616 5.046491 5.032701 6.485578 6.332774 5.720334 7.410844 6.908197 7.066839 6.705718 7.484881 7.147698 2.648503 4.769686 2.157845 3.456288 1.094729 2.188788 3.423774 3.912521 4.837253 6.911288 6.335233 7.043145 6.429151 5.172112 7.289794 8.428841 7.937979 6.391365 7.043970 8.144148 7.669615 6.463240 6.974820 8.553297 8.093917 6.410795 4.472258 4.480854 0.000000 4.887713 4.063629 5.842064 2.698053 7.140896 4.056571 8.265552 7.826510 5.138795 4.430889 8.811768 8.532268 5.304995 4.856612 4.661307 2.839994 3.437420 2.194353 2.160275 1.096727 3.916511 3.444988 7.128837 4.514062 8.097824 9.116815 8.672068 7.257926 5.218473 6.099604 5.441901 3.943034 8.522499 9.908934 9.529277 8.056716 5.034275 6.402939 5.831039 4.289733 5.978005 2.102866 2.506334 0.000000 4.067373 4.890957 2.697911 5.839633 4.056506 7.140007 4.558924 4.613583 7.553090 8.315953 4.469707 4.490016 8.161238 8.613175 2.840445 4.661153 2.194869 3.437437 3.445379 3.916717 1.096873 2.160065 4.793880 7.283144 4.431085 5.648428 5.700715 4.512045 6.850780 8.439044 9.219408 8.297899 3.843397 5.495712 5.513938 3.854974 7.570546 9.100818 9.711994 8.269928 2.088777 5.970004 4.337369 5.011928 0.000000 5.847413 2.498771 5.047470 3.984359 6.486222 5.033426 6.994698 7.057676 5.335095 6.404616 6.902316 6.927713 6.214135 6.825791 4.769473 2.648798 3.456194 2.158057 3.912550 3.423948 2.188699 1.094726 7.095172 5.064321 6.706194 8.082837 8.146244 6.804611 4.576844 6.108412 7.180912 6.597255 6.143311 7.874864 7.899679 6.165680 5.820690 7.108737 7.918901 6.752266 4.476865 4.464689 5.006326 4.337052 2.505685 0.000000 0.8393059 0.0845141 0.0818497 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= 247 249 249 249 249 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 12578 LenP2D= 38847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.69D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 250 251 251 251 251 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -958.518639281069 -958.430873229594 0.087766051474 -958.825299345801 -0.394426116207 -958.732781325898 0.092518019903 -958.963783877169 -0.231002551271 -959.020648542894 -0.056864665725 -959.021199487450 -0.000550944556 -959.021332897367 -0.000133409917 -959.021337450764 -0.000004553398 -959.021491218451 -0.000153767687 -959.021491635574 -0.000000417123 -959.021491440116 0.000000195458 -959.021491747734 -0.000000307618 -959.021491757887 -0.000000010152 -959.021491758414 -0.000000000528 -959.021491758469 -0.000000000055 -959.021491758451 0.000000000018 -959.021491758 17 9.550445962162e+02 -5.589523064864e+03 1.997449221724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.90182916e-04 2.40581225e+00 -6.48788855e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023132073 -0.048786057 -0.046760567 -0.023114680 -0.046215209 0.049315784 0.009052314 -0.006740205 -0.004620556 -0.009044369 -0.006460450 0.004993632 -0.007558396 -0.008566992 -0.004156922 0.007436234 -0.008591963 0.004291381 0.004357460 -0.000613661 -0.010055727 0.007336970 -0.008763391 0.000609765 -0.004251956 -0.000069788 0.010267873 -0.007346689 -0.008548981 -0.000051132 0.001922969 0.013037057 -0.000456182 0.004749165 0.003995949 0.011582750 -0.001976717 0.013212247 -0.000255171 -0.004678446 0.003260686 -0.011772678 -0.016980209 0.045527571 0.040875605 0.016980091 0.043264651 -0.043284946 0.013243030 0.001735148 -0.004778099 -0.013258087 0.001952660 0.004669494 -0.000225158 -0.002599325 -0.009759674 -0.002322119 0.002094960 -0.007924511 0.002334006 0.002537903 0.007807480 0.000237318 -0.002098930 0.009880691 -0.009576461 0.007252960 0.007662933 0.009567610 0.006825611 -0.008032251 -0.001983530 -0.002233257 -0.000792878 0.001607146 -0.000800256 0.000384243 0.001252604 0.000572250 -0.001311217 -0.002114037 -0.001967540 -0.001269060 0.002009489 -0.002219300 0.000928204 -0.001606499 -0.000805026 -0.000355129 -0.001239380 0.000633127 0.001279160 0.002090046 -0.001881691 0.001373517 -0.001160199 0.001340975 0.000593981 0.000307696 0.001293497 -0.000357278 0.000642591 0.000114926 0.001260013 -0.001027757 0.000739165 0.001485115 0.001139057 0.001291387 -0.000673632 -0.000304919 0.001306380 0.000305759 -0.000638045 0.000053762 -0.001258830 0.001041795 0.000643581 -0.001512717 -0.006426466 0.003146879 0.002947155 0.006418885 0.002976377 -0.003103988 0.001657761 -0.000537801 -0.001147244 -0.003116038 0.000029769 -0.002399802 0.003094760 0.000146268 0.002388570 -0.001660915 -0.000485922 0.001187082 0.049315784 0.012468124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.046464775455 -959.046512362546 -0.000047587091 -959.046512013606 0.000000348940 -959.046512482687 -0.000000469081 -959.046512555129 -0.000000072442 -959.046512562655 -0.000000007526 -959.046512562905 -0.000000000250 -959.046512562898 0.000000000006 -959.046512562950 -0.000000000052 -959.046512563 9 9.541675734369e+02 -5.594863825631e+03 2.000603236822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -18.728267 -18.728214 -14.025431 -14.025384 -9.999294 -9.999159 -9.938789 -9.938396 -9.929960 -9.929854 -9.924477 -9.924159 -9.916917 -9.916650 -9.902864 -9.902758 -9.899717 -9.899531 -9.893655 -9.893563 -9.890095 -9.889418 -0.941358 -0.941179 -0.845662 -0.845492 -0.793567 -0.753602 -0.750379 -0.706845 -0.689756 -0.652229 -0.645078 -0.644434 -0.641856 -0.596961 -0.563160 -0.554653 -0.530850 -0.527429 -0.525611 -0.507612 -0.506702 -0.491298 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13251 0.85920 0.97095 0.86530 1.28710 1.06338 1.02586 0.44332 0.31690 0.31729 1.13251 0.85920 0.97083 0.86612 1.30911 1.03168 1.03561 0.45182 0.38412 0.24075 1.15917 0.83110 0.82402 0.72856 0.96918 1.04050 1.09774 0.14713 0.23031 0.38074 1.15917 0.83110 0.82422 0.72711 0.96145 1.16426 0.98158 0.12338 0.48467 0.14729 1.17440 0.81412 0.73654 0.55122 0.75434 0.88416 0.93940 -0.00059 0.01320 0.18964 1.17440 0.81413 0.73676 0.54989 0.75170 0.90116 0.92418 0.00348 0.07589 0.12619 1.17431 0.81419 0.72362 0.64651 0.91085 0.87913 0.86652 0.24222 0.15532 0.10297 1.17433 0.81420 0.72741 0.62286 0.90265 0.89885 0.85031 0.19390 0.17058 0.08489 1.17432 0.81420 0.72667 0.62490 0.92002 0.85401 0.87872 0.22537 0.11249 0.11297 1.17431 0.81419 0.72363 0.64546 0.90665 0.89184 0.85802 0.22017 0.15893 0.11636 1.17433 0.81429 0.72507 0.61326 0.91742 0.86794 0.85812 0.25014 0.11448 0.11114 1.17432 0.81429 0.72485 0.61655 0.92303 0.83934 0.88439 0.22667 0.07895 0.14393 1.17432 0.81429 0.72464 0.61692 0.92007 0.88104 0.84569 0.22150 0.13492 0.09238 1.17433 0.81429 0.72505 0.61470 0.92015 0.83414 0.88933 0.26176 0.07099 0.14724 1.17450 0.81399 0.78747 0.24511 0.89560 0.80643 0.79597 0.08743 0.09459 0.13726 1.17450 0.81399 0.78737 0.24637 0.90040 0.74934 0.84877 0.08103 0.17738 0.05871 1.17438 0.81387 0.75468 0.47729 0.90123 0.81545 0.87999 -0.05727 0.09808 -0.13765 1.17438 0.81386 0.75451 0.47921 0.90310 0.81620 0.87737 -0.05746 0.07110 -0.10980 1.17439 0.81398 0.75298 0.57285 0.91327 0.80024 0.89538 0.04660 0.20023 0.20901 1.17437 0.81399 0.74862 0.57074 0.93148 0.81394 0.86914 0.13640 0.19467 0.10827 1.17437 0.81399 0.74855 0.57023 0.93142 0.80116 0.88212 0.13452 0.21506 0.08795 1.17439 0.81397 0.75281 0.57399 0.91191 0.79494 0.90188 0.04961 0.21336 0.19298 0.51485 0.21120 0.51547 0.21283 0.51400 0.25375 0.51384 0.26537 0.51412 0.27758 0.51296 0.23161 0.51254 0.22955 0.51423 0.27636 0.51372 0.26683 0.51391 0.25376 0.51679 0.26986 0.51573 0.25809 0.51561 0.26520 0.51597 0.26208 0.51604 0.26142 0.51569 0.26550 0.51566 0.25714 0.51672 0.26987 0.49757 0.19450 0.49760 0.19341 0.50907 0.21352 0.51685 0.26519 0.51702 0.26783 0.50922 0.21427 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.281821 -0.281748 -0.408449 -0.404219 -0.056440 -0.057784 -0.515656 -0.439981 -0.443653 -0.509565 -0.446197 -0.426319 -0.425781 -0.451986 0.161648 0.162139 0.279968 0.277524 -0.378924 -0.361632 -0.359360 -0.379849 0.273949 0.271700 0.232253 0.220782 0.208299 0.255424 0.257913 0.209411 0.219457 0.232328 0.213352 0.226173 0.219189 0.221946 0.222542 0.218808 0.227203 0.213415 0.307934 0.308993 0.277408 0.217953 0.215144 0.276510 0.00000 -1.07736187e-01 9.78162381e-01 -5.26981422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2738 2.4862 -1.3395 2.8373 -101.5322 -133.4029 -141.4030 13.3819 18.9240 -1.3527 23.9139 -7.9569 -15.9570 13.3819 18.9240 -1.3527 -11.3517 -75.0374 -23.5244 -6.9434 9.9010 -18.2039 11.3821 -23.4291 3.8950 -10.8418 -13961.8510 -882.3809 -1136.2991 157.6544 -13.8689 26.6500 -107.2450 2.1623 -110.2831 -2770.2977 -2894.3777 -328.6709 -89.3701 -6.5014 45.7507 0 -959.0465126 6.118E-9 1.729E-5 17.7793849,-5.9157422,-11.8636427,9.9491246,14.0694973,-1.0056908 C01 [X(C18H24N2O2)] -0.1077362 0.9781624 -0.5269814 @ 0.000002964 0.000027304 -0.000012124 -0.000009111 -0.000014638 -0.000046221 0.000001632 -0.000067729 0.000015478 -0.000015024 -0.000035298 -0.000003283 0.000035416 0.000008682 0.000033237 0.000033180 0.000002452 -0.000022842 0.000010884 -0.000009324 0.000000610 0.000007179 -0.000024588 -0.000022080 -0.000022949 -0.000031447 0.000037132 -0.000027180 -0.000007307 0.000006995 -0.000005652 -0.000027987 0.000007825 0.000003676 -0.000000456 0.000028164 0.000013079 0.000014569 -0.000034301 -0.000005033 0.000028792 0.000011279 0.000035631 0.000026361 -0.000024245 -0.000039425 0.000026048 0.000055048 -0.000023908 -0.000011459 0.000004365 0.000022162 -0.000003671 -0.000007243 0.000011130 0.000007631 0.000008253 -0.000009230 -0.000015757 -0.000010778 -0.000022298 0.000009745 0.000011242 -0.000003784 0.000003498 -0.000001735 -0.000011524 -0.000008512 -0.000013800 0.000001718 0.000000599 0.000009107 -0.000006863 0.000010825 0.000000844 -0.000001656 0.000016674 0.000003587 -0.000006139 0.000019035 -0.000001659 -0.000010061 0.000003878 -0.000002626 0.000010409 -0.000005741 0.000003530 -0.000001375 -0.000002924 0.000005185 0.000003114 0.000013134 0.000003067 0.000004480 0.000008504 -0.000009581 -0.000002263 -0.000002555 0.000007796 0.000005997 0.000000570 0.000003780 0.000005328 -0.000008103 -0.000001371 -0.000008786 -0.000006563 -0.000018847 0.000007446 -0.000003164 -0.000000653 -0.000008411 -0.000006389 0.000015501 0.000000329 0.000006598 -0.000005902 0.000010819 0.000011843 -0.000001280 -0.000003855 0.000016168 -0.000028722 0.000030630 0.000029712 -0.000016291 0.000005765 -0.000001731 -0.000003171 -0.000014913 0.000018140 -0.000001986 -0.000009155 -0.000003987 0.000008121 0.000005626 -0.000011433 0.000010596 276.2047999999998 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,19,21,20,22,17,18,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,21.1,22.1/rA:46O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;s7;s8s11;s9;s10s13;s1s3;s2s4;s15;s16;s17;s18s19;s17;s18s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000269346 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,19,21,20,22,17,18,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,21.1,22.1/rA:46O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;s7;s8s11;s9;s10s13;s1s3;s2s4;s15;s16;s17;s18s19;s17;s18s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30866.inp" -scrdir="/scratch/" chk=000269346-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 000269346 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000284 0.000063 0.095508 0.025528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.034268e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.0465380884 268 624 268 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 276.2047999999998 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,19,21,20,22,17,18,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,21.1,22.1/rA:46O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;s7;s8s11;s9;s10s13;s1s3;s2s4;s15;s16;s17;s18s19;s17;s18s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.440780 0.000000 2.321341 7.207248 0.000000 7.203199 2.321953 7.532735 0.000000 2.837162 8.679665 1.480484 8.975788 0.000000 8.676718 2.840517 8.976282 1.480672 10.429750 0.000000 4.323126 9.348400 2.483148 9.830890 1.546861 11.242756 0.000000 3.371864 9.239320 2.511413 9.708629 1.553418 11.147065 2.419360 0.000000 9.487853 3.295162 9.493509 2.517335 10.954293 1.553767 11.589569 11.793950 0.000000 9.283215 4.339825 9.872382 2.481000 11.279130 1.547176 12.181192 12.035540 2.420436 0.000000 5.097277 9.351238 3.103242 10.176271 2.468123 11.538405 1.561238 2.495877 11.888567 12.611807 0.000000 4.596874 9.264279 3.105039 10.083484 2.464070 11.461563 2.495287 1.557090 12.001921 12.504468 1.569484 0.000000 9.654977 4.520897 9.780533 3.125086 11.189467 2.468726 11.821296 12.171844 1.558037 2.493913 12.308607 12.512260 0.000000 9.506200 5.053709 10.002426 3.095274 11.377973 2.464674 12.182325 12.306033 2.497876 1.560207 12.749327 12.810144 1.569535 0.000000 1.274546 6.600001 1.382309 6.635940 2.501053 8.107691 3.784213 3.262837 8.788055 8.884665 4.423317 4.131605 9.043548 9.086017 0.000000 6.599170 1.274686 6.637866 1.382098 8.108822 2.502457 8.896903 8.762233 3.242379 3.788305 9.091369 8.989676 4.119677 4.400563 5.869867 0.000000 2.433082 5.109857 2.463983 5.167658 3.856242 6.629369 4.918749 4.578649 7.314243 7.480125 5.376291 5.162378 7.655336 7.740824 1.510606 4.360050 0.000000 5.108836 2.433278 5.169818 2.462884 6.630521 3.856458 7.489015 7.302259 4.586543 4.914538 7.755295 7.622564 5.187700 5.364257 4.360107 1.510539 2.851089 0.000000 2.856414 4.871732 3.714044 4.351107 4.984360 5.824287 6.153398 5.695510 6.675476 6.458660 6.734905 6.453334 6.894986 6.741667 2.501226 3.865768 1.417309 2.455290 0.000000 4.257302 3.711700 4.898730 2.955461 6.262081 4.422475 7.322132 6.959634 5.340251 5.098611 7.797574 7.563417 5.644523 5.480764 3.810378 2.586012 2.454687 1.420419 1.407820 0.000000 3.713031 4.259901 2.956309 4.896644 4.422669 6.261431 5.162932 5.069785 6.784809 7.353120 5.308277 5.233535 7.331278 7.662318 2.585895 3.810404 1.420375 2.454780 2.443035 2.820786 0.000000 4.872319 2.859387 4.352616 3.712364 5.825131 4.984342 6.513312 6.455678 5.478597 6.193319 6.604588 6.551457 6.173795 6.583053 3.865719 2.501230 2.455263 1.417384 2.818541 2.443081 1.407861 0.000000 2.583078 9.139566 2.096211 9.163905 1.104042 10.637189 2.229733 2.209939 11.197232 11.354478 3.444729 3.431703 11.299329 11.381126 2.664826 8.436355 4.119005 6.937063 5.010909 6.363126 4.956053 6.320792 0.000000 9.009833 2.641945 9.285025 2.094715 10.744843 1.103735 11.576101 11.330604 2.208703 2.229768 11.738887 11.565971 3.432281 3.442659 8.426319 2.683181 6.934299 4.119157 6.205969 4.811833 6.463922 5.138657 11.028107 0.000000 4.644622 9.043558 2.663817 9.487107 2.224494 10.866404 1.105669 3.411763 11.083700 11.807205 2.243036 3.429561 11.242307 11.691677 3.945814 8.590472 4.870205 7.240556 6.077965 7.149121 5.008288 6.267955 2.731319 11.268955 0.000000 4.891332 10.411895 3.400914 10.800021 2.162198 12.226831 1.105099 2.790414 12.581429 13.108908 2.200529 3.020599 12.745359 13.066513 4.583997 9.915522 5.839715 8.486784 6.991683 8.222404 6.206947 7.567943 2.438309 12.590372 1.778610 0.000000 3.964682 10.303629 3.427968 10.676708 2.172895 12.129578 2.797706 1.106892 12.794907 12.958339 3.021493 2.206777 13.112830 13.197858 4.111924 9.781605 5.522602 8.303801 6.543148 7.862489 6.122485 7.514392 2.422758 12.338308 3.860581 2.721199 0.000000 2.898047 8.823740 2.685232 9.238934 2.212108 10.668794 3.398637 1.102123 11.439252 11.516849 3.427933 2.240141 11.865730 11.896487 2.978253 8.320323 4.214870 6.871503 5.199725 6.450143 4.814839 6.140880 2.681307 10.797037 4.289141 3.843979 1.781553 0.000000 9.170479 2.772158 8.925464 2.686885 10.389361 2.210557 10.916756 11.238099 1.101860 3.396864 11.145720 11.334834 2.241976 3.422283 8.352266 2.942529 6.884008 4.221039 6.445949 5.190047 6.188417 4.869364 10.710589 2.682457 10.379777 11.930416 12.263078 10.951695 0.000000 10.507037 3.896287 10.492227 3.429523 11.962052 2.172078 12.581563 12.754582 1.106724 2.805950 12.811720 12.905844 2.206984 3.039622 9.799030 4.091231 8.309335 5.523711 7.686661 6.328192 7.714588 6.363728 12.240078 2.415351 12.082434 13.590861 13.772640 12.380225 1.780356 0.000000 10.305465 4.923488 10.885328 3.400800 12.303854 2.163802 13.201918 13.014958 2.787485 1.105200 13.576031 13.442021 3.004728 2.200043 9.903105 4.594960 8.480433 5.838848 7.480421 6.104540 8.287617 7.070680 12.407549 2.442287 12.835620 14.146748 13.952116 12.470556 3.842195 2.726273 0.000000 8.825355 4.692163 9.657432 2.660802 11.019146 2.224419 12.033526 11.714298 3.413566 1.105601 12.503592 12.289278 3.435065 2.242582 8.564304 3.960704 7.225921 4.863369 6.077482 4.776835 7.278166 6.233011 11.031813 2.728829 11.737065 12.927309 12.594847 11.126537 4.287480 3.866428 1.779075 0.000000 5.377999 8.631258 3.170273 9.622542 3.041239 10.928262 2.214160 3.258151 11.191128 12.081327 1.106462 2.215609 11.675686 12.220746 4.479792 8.478902 5.144280 7.233435 6.550757 7.463217 4.798756 5.984808 4.080147 11.103438 2.444761 3.066724 3.981716 4.011194 10.390790 12.077723 13.015617 12.055666 0.000000 6.109714 10.348377 4.174008 11.233340 3.374774 12.579891 2.213544 3.262763 12.879870 13.673103 1.104117 2.232132 13.297131 13.783685 5.499833 10.133861 6.475375 8.822631 7.831331 8.892688 6.374224 7.640927 4.223220 12.776621 2.809276 2.393753 3.494746 4.256733 12.103961 13.791459 14.634017 13.586379 1.770380 0.000000 5.480083 10.219793 4.180729 11.101193 3.381826 12.467373 3.277477 2.213424 13.033675 13.518998 2.230233 1.104078 13.580865 13.867979 5.147326 9.988833 6.204910 8.640386 7.463163 8.578361 6.274826 7.564619 4.222465 12.527193 4.268282 3.516230 2.410996 2.810883 12.362323 13.917998 14.440276 13.283040 2.951145 2.395273 0.000000 4.623967 8.469081 3.142389 9.449535 3.011187 10.782113 3.235798 2.200280 11.346991 11.887076 2.212552 1.105003 11.969346 12.288184 4.009854 8.291009 4.774907 6.993108 6.081549 7.064694 4.647808 5.872681 4.038654 10.805899 3.988888 3.964956 3.068055 2.431895 10.669987 12.204235 12.780623 11.694441 2.344622 2.967074 1.774527 0.000000 9.035193 4.545300 9.055117 3.194552 10.431757 3.036403 10.997186 11.499694 2.204004 3.252518 11.552501 11.849972 1.104893 2.212599 8.389681 4.018052 7.063575 4.835364 6.382065 5.253862 6.767528 5.721125 10.518433 4.060078 10.364971 11.894741 12.419365 11.269272 2.431833 3.063685 3.963636 4.019149 10.933386 12.519888 12.934807 11.373394 0.000000 10.698922 5.395899 10.749589 4.198025 12.149767 3.375611 12.713117 13.169540 2.212668 3.258636 13.201356 13.472557 1.104192 2.228811 10.064564 5.136050 8.688966 6.238322 7.966323 6.735094 8.317917 7.151804 12.262412 4.208061 12.082397 13.630937 14.111457 12.899329 2.823802 2.401367 3.473180 4.256127 12.535422 14.163829 14.544743 12.934594 1.773962 0.000000 10.485733 6.080300 11.049189 4.167279 12.405523 3.381274 13.214031 13.351559 3.282226 2.214133 13.817928 13.887461 2.233744 1.104032 10.115497 5.482750 8.798019 6.460893 7.757540 6.521561 8.757595 7.687057 12.367463 4.234137 12.706886 14.077437 14.224185 12.936544 4.269321 3.540227 2.402416 2.799038 13.298456 14.849452 14.947037 13.378823 2.953727 2.395417 0.000000 8.782566 5.303247 9.396587 3.135170 10.718841 3.019602 11.558379 11.696731 3.242125 2.211394 12.232191 12.301539 2.214972 1.106790 8.443814 4.424919 7.186540 5.098946 6.117558 4.972227 7.279644 6.350889 10.636973 4.061085 11.071306 12.392430 12.539219 11.302594 3.980020 3.985055 3.070974 2.447786 11.776140 13.269483 13.367221 11.855105 2.343412 2.963769 1.770757 0.000000 3.229376 6.786212 1.020777 7.327653 2.160185 8.722130 2.567610 3.147837 9.104581 9.727185 2.943860 3.275347 9.447219 9.823635 2.087932 6.342071 2.613665 4.956479 3.974370 4.955548 2.608057 3.946222 2.919425 9.020840 2.460562 3.627902 4.113179 3.435630 8.443051 10.078458 10.719776 9.624555 2.666083 4.001454 4.377061 3.164983 8.701611 10.373595 10.886988 9.289973 0.000000 6.782792 3.228842 7.323434 1.020977 8.718046 2.158834 9.636316 9.522613 3.116129 2.572310 10.127797 10.041722 3.243791 2.902916 6.338967 2.087044 4.952764 2.611978 3.947216 2.612074 4.949196 3.968170 8.786933 2.936607 9.287913 10.548996 10.434039 9.054128 3.389630 4.090562 3.638093 2.492951 9.660359 11.196820 11.076394 9.497367 3.153104 4.345038 3.958906 2.593703 7.218443 0.000000 2.493381 5.846156 3.985616 5.046490 5.032701 6.485578 6.332774 5.720334 7.410844 6.908197 7.066839 6.705718 7.484882 7.147698 2.648503 4.769686 2.157845 3.456287 1.094729 2.188788 3.423773 3.912520 4.837252 6.911287 6.335233 7.043145 6.429151 5.172112 7.289795 8.428841 7.937978 6.391365 7.043969 8.144148 7.669615 6.463240 6.974820 8.553296 8.093917 6.410795 4.472258 4.480854 0.000000 4.887712 4.063629 5.842064 2.698053 7.140895 4.056571 8.265552 7.826510 5.138796 4.430889 8.811768 8.532268 5.304995 4.856613 4.661307 2.839994 3.437420 2.194353 2.160275 1.096727 3.916510 3.444988 7.128837 4.514062 8.097823 9.116814 8.672068 7.257925 5.218474 6.099604 5.441901 3.943034 8.522498 9.908934 9.529277 8.056716 5.034275 6.402938 5.831039 4.289733 5.978005 2.102866 2.506333 0.000000 4.067374 4.890957 2.697911 5.839633 4.056507 7.140006 4.558925 4.613584 7.553090 8.315953 4.469708 4.490016 8.161238 8.613175 2.840446 4.661153 2.194869 3.437436 3.445379 3.916717 1.096873 2.160065 4.793881 7.283144 4.431085 5.648428 5.700715 4.512045 6.850780 8.439044 9.219407 8.297899 3.843397 5.495712 5.513938 3.854975 7.570545 9.100817 9.711993 8.269928 2.088778 5.970004 4.337369 5.011928 0.000000 5.847413 2.498772 5.047469 3.984359 6.486222 5.033426 6.994698 7.057675 5.335096 6.404616 6.902315 6.927712 6.214135 6.825792 4.769473 2.648799 3.456194 2.158057 3.912549 3.423948 2.188699 1.094726 7.095171 5.064322 6.706193 8.082836 8.146244 6.804610 4.576845 6.108413 7.180912 6.597255 6.143310 7.874863 7.899678 6.165679 5.820690 7.108736 7.918900 6.752266 4.476865 4.464689 5.006326 4.337052 2.505684 0.000000 C18H24N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,19,21,20,22,17,18,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,21.1,22.1/rA:46O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;s7;s8s11;s9;s10s13;s1s3;s2s4;s15;s16;s17;s18s19;s17;s18s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8393060 0.0845141 0.0818497 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 12578 LenP2D= 38847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.69D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 252 252 252 252 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -958.557341421700 -958.379203056425 0.178138365275 -958.833845092727 -0.454642036302 -958.840288266579 -0.006443173852 -958.963329489893 -0.123041223314 -959.045424855258 -0.082095365365 -959.046200214776 -0.000775359518 -959.046374573984 -0.000174359208 -959.046390267887 -0.000015693903 -959.046394021101 -0.000003753214 -959.046338478671 0.000055542430 -959.046338148276 0.000000330395 -959.046338867158 -0.000000718882 -959.046339027933 -0.000000160775 -959.046339081244 -0.000000053311 -959.046339082347 -0.000000001103 -959.046339082437 -0.000000000090 -959.046339082504 -0.000000000067 -959.046339082523 -0.000000000019 -959.046339083 19 9.541683811022e+02 -5.594864884618e+03 2.000603626345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659421082. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.52D+02 1.36D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.91D+02 3.04D+00. 138 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 6.62D-01 1.07D-01. 138 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 2.56D-04 1.09D-03. 78 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 3.95D-08 1.29D-05. 4 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 3.18D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 9.79D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 636 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.958 0.118 198.515 7.638 -1.783 144.370 449.989 7.868 427.220 23.165 -5.071 231.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3937.500S 2018-02-28T14:04:05.000+01:00 -18.72826 -18.72822 -14.02542 -14.02537 -9.99929 -9.99915 -9.93877 -9.93839 -9.92996 -9.92985 -9.92448 -9.92416 -9.91692 -9.91665 -9.90286 -9.90274 -9.89970 -9.89953 -9.89364 -9.89355 -9.89009 -9.88941 -0.94136 -0.94118 -0.84566 -0.84549 -0.79357 -0.75359 -0.75037 -0.70684 -0.68976 -0.65223 -0.64508 -0.64443 -0.64186 -0.59696 -0.56316 -0.55465 -0.53085 -0.52743 -0.52561 -0.50761 -0.50670 -0.49130 -0.46643 -0.44023 -0.43692 -0.43564 -0.43299 -0.41956 -0.40963 -0.40086 -0.38935 -0.38468 -0.38338 -0.37962 -0.36661 -0.36364 -0.35322 -0.34332 -0.33415 -0.32708 -0.31314 -0.31204 -0.30915 -0.30765 -0.30538 -0.30330 -0.30276 -0.30207 -0.30012 -0.29804 -0.29552 -0.27842 -0.27800 -0.24317 -0.23414 -0.21501 -0.21349 -0.20199 -0.19879 -0.08829 -0.05155 -0.02243 0.03110 0.04309 0.04527 0.08319 0.08494 0.08981 0.09536 0.09845 0.10246 0.10281 0.10529 0.11044 0.11122 0.12462 0.12535 0.12557 0.12867 0.13998 0.14222 0.14875 0.15341 0.15560 0.16552 0.16821 0.16931 0.17269 0.18498 0.18935 0.19409 0.19585 0.19671 0.20455 0.20847 0.21904 0.22231 0.23171 0.23539 0.24954 0.25075 0.25431 0.25509 0.26187 0.26267 0.26620 0.27044 0.27506 0.27618 0.27751 0.27764 0.28861 0.29001 0.29437 0.29995 0.30201 0.30572 0.31095 0.31659 0.32638 0.33126 0.33517 0.33656 0.34213 0.34735 0.35646 0.36530 0.36752 0.37396 0.37871 0.38362 0.39243 0.39794 0.40039 0.40639 0.41302 0.42339 0.42650 0.43262 0.43496 0.43661 0.44028 0.44272 0.45317 0.45452 0.46785 0.47221 0.47585 0.48212 0.48611 0.48933 0.49778 0.50710 0.51716 0.53294 0.54861 0.55443 0.56326 0.57274 0.60140 0.61183 0.61690 0.62141 0.62926 0.64677 0.66413 0.66986 0.70980 0.74461 0.76151 0.77720 0.78485 0.80986 0.82575 0.85017 0.86916 0.88333 0.89820 0.90448 0.91435 0.92445 0.93923 0.94453 0.95012 0.95879 0.96671 0.97113 0.98148 0.98840 1.01753 1.01910 1.02519 1.02919 1.03869 1.04398 1.04693 1.05585 1.06374 1.09691 1.11236 1.11403 1.12959 1.13701 1.14743 1.15375 1.15818 1.16209 1.17764 1.22831 1.23701 1.25639 1.25849 1.28084 1.28831 1.30337 1.30996 1.37533 1.45922 1.46119 1.46612 1.49918 1.50787 1.71947 1.72434 22.29090 22.47019 22.47167 22.49018 22.53861 22.56502 22.59730 22.59792 22.61205 22.61258 22.63941 22.65067 22.65112 22.66286 22.67752 22.67832 22.72577 22.78026 31.50959 31.51086 41.57494 41.57667 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.281798 -0.281732 -0.408547 -0.404437 -0.055919 -0.057052 -0.516035 -0.439943 -0.443863 -0.509665 -0.446019 -0.426269 -0.425523 -0.452002 0.161507 0.162142 0.280151 0.277457 -0.378843 -0.361583 -0.359527 -0.379905 0.273868 0.271564 0.232285 0.220830 0.208258 0.255384 0.257915 0.209395 0.219423 0.232306 0.213312 0.226130 0.219146 0.221907 0.222445 0.218743 0.227179 0.213378 0.307915 0.308968 0.277368 0.217971 0.215181 0.276533 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 O O N N C C C C C C C C C C C C C C C C C C -0.281798 -0.281732 -0.100632 -0.095469 0.217949 0.214512 -0.062921 0.023699 0.023447 -0.057936 -0.006577 0.014784 0.015665 -0.011445 0.161507 0.162142 0.280151 0.277457 -0.101475 -0.143612 -0.144346 -0.103372 0.00000 -1.13257823e-01 -2.80679625e-02 1.11027983e+00 3.13958122e+02 1.17904315e-01 1.98514962e+02 7.63816580e+00 -1.78311848e+00 1.44370423e+02 -38.5670 -22.9556 -17.8585 -6.5456 -3.9939 -0.0008 0.0002 0.0008 18.6359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.1787 -18.8206 16.4329 21.8921 29.9993 35.9264 50.0760 58.6174 65.9384 79.6975 110.3828 140.4858 176.0657 189.7592 222.8114 250.5861 276.4629 302.0009 344.7909 377.7910 401.1716 408.8939 441.2423 462.4674 481.9338 506.0091 512.4695 523.6865 624.6193 627.6770 631.0835 665.0150 678.6233 686.3196 692.6166 712.4882 776.3363 780.8156 790.3752 799.5758 800.8316 823.5878 842.4049 852.7054 863.4651 880.1438 881.0327 886.6593 889.7463 900.6492 901.8430 944.2809 944.9036 982.9555 992.7808 1002.3066 1004.0093 1015.7933 1020.8093 1022.0701 1064.5106 1065.6827 1082.6903 1084.3783 1115.1380 1117.3813 1128.3140 1151.1866 1152.8561 1181.3518 1182.6870 1191.4693 1204.2052 1206.0678 1218.2690 1219.5910 1242.5402 1246.2096 1269.5411 1271.2331 1287.2135 1287.6000 1290.0081 1290.3603 1304.7090 1310.8886 1311.5199 1319.5707 1320.3343 1353.2591 1355.0235 1368.1116 1403.8735 1456.6750 1461.8830 1463.3912 1469.1267 1473.7807 1473.8807 1474.6110 1478.9273 1492.2478 1494.8886 1506.4345 1550.3069 1581.7418 1602.5769 1618.9264 2990.3523 2992.1514 3002.3333 3003.2625 3003.9260 3004.4771 3014.8712 3015.0408 3045.0793 3046.0861 3046.2530 3049.5347 3064.0634 3064.1301 3076.6531 3076.7607 3091.2907 3092.9680 3119.9121 3125.4770 3160.4506 3163.6065 3548.9815 3552.6185 1.7354 3.1856 3.4419 2.5100 2.7526 3.6668 4.8832 4.7674 3.9235 4.2711 4.1037 3.2995 3.3040 4.4975 5.4087 5.9933 6.2711 2.9698 2.8074 3.1411 2.7706 2.9188 3.2806 2.9854 5.1349 1.3195 1.2502 3.2517 2.8913 2.7894 6.8326 4.2039 2.3291 3.3457 2.8389 2.8972 4.2592 2.1885 1.9780 1.6485 1.6905 3.4848 4.7491 1.2756 1.9307 2.5095 2.5924 3.1096 2.8257 2.0710 2.0618 2.0301 2.0404 1.3858 1.3844 2.2265 1.8820 2.2599 1.6415 1.6591 2.4812 2.4293 1.4121 1.4317 1.3753 2.9159 2.0612 1.8555 1.8304 1.3986 1.4180 1.1593 1.3790 1.3495 1.5835 1.5895 1.4073 1.3512 1.6555 1.6348 1.3169 1.3522 1.2929 1.2925 1.2951 1.4443 1.4473 1.5587 1.5825 1.3397 1.3600 4.9756 4.1834 1.6135 1.1333 1.1332 1.2380 1.0942 1.1206 1.0859 1.5374 1.1507 1.1511 2.3728 7.4780 8.3473 7.2751 6.4749 1.0625 1.0614 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