Gaussian 09 GINC-KIMIK2033 CBGUSER 000152517 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 376.2757999999997 0 1 AuxInfo=1/0/N:29,30,27,28,25,26,23,24,22,21,18,17,19,20,13,14,12,11,9,10,7,8,5,6,15,16,1,3,2,4/E:(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)(27,29)(28,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,28.1,30.1/rA:46OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7s10;s8s9;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s17s20;s18s19;s13;s14;s19;s20;s23;s24;s25s27;s26s28;s5;s6;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s1;s2;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6715.inp" -scrdir="/scratch/" chk=000152517.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152517 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 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 15 43 16 44 15 16 6 7 15 31 8 16 32 9 11 10 12 12 13 11 14 17 18 19 23 20 24 21 33 22 34 22 25 21 26 35 36 27 37 28 38 29 39 30 40 29 41 30 42 45 46 1.3556 0.9809 1.3554 0.981 1.222 1.2221 1.5716 1.6321 1.4996 1.0992 1.632 1.4997 1.0992 1.4219 1.4172 1.4218 1.4173 1.399 1.4255 1.3991 1.4255 1.4007 1.4007 1.4176 1.41 1.4177 1.41 1.3943 1.0865 1.3943 1.0865 1.4066 1.4044 1.4064 1.4044 1.0884 1.0885 1.3953 1.088 1.3952 1.0881 1.3942 1.0883 1.3942 1.0882 1.3898 1.0861 1.3897 1.0861 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 6 6 6 7 7 15 5 5 5 8 8 16 5 5 9 6 6 10 7 7 12 8 8 11 7 7 10 8 8 9 9 9 19 10 10 20 1 1 3 2 2 4 11 11 21 12 12 22 13 13 22 14 14 21 17 17 20 18 18 19 13 13 27 14 14 28 19 19 29 20 20 30 23 23 29 24 24 30 25 25 27 26 26 28 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 43 44 7 15 31 15 31 31 8 16 32 16 32 32 9 11 11 10 12 12 12 13 13 11 14 14 10 17 17 9 18 18 19 23 23 20 24 24 3 5 5 4 6 6 21 33 33 22 34 34 22 25 25 21 26 26 20 35 35 19 36 36 27 37 37 28 38 38 29 39 39 30 40 40 29 41 41 30 42 42 27 45 45 28 46 46 111.9216 111.9279 106.4234 112.2038 113.1052 110.7962 106.8566 107.357 106.4268 112.182 113.1049 110.8029 106.868 107.3594 104.6374 106.5649 112.8505 104.6379 106.5706 112.8451 111.7905 127.777 120.4077 111.7939 127.7728 120.409 113.7186 125.7242 120.5365 113.7225 125.7155 120.541 118.5758 122.8883 118.5358 118.5731 122.8979 118.529 124.2626 110.6834 125.0539 124.2689 110.6862 125.0447 119.5311 120.7022 119.7667 119.5281 120.7039 119.768 119.8076 119.5241 120.6681 119.8092 119.5205 120.6701 121.1378 118.5016 120.3599 121.1364 118.507 120.3558 121.1234 120.6948 118.1818 121.1291 120.684 118.1869 120.8802 120.5051 118.6147 120.8841 120.4973 118.6186 119.9838 119.9626 120.0535 119.9928 119.949 120.0583 119.9527 119.9862 120.0611 119.9445 119.9849 120.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 44 44 7 7 7 15 15 15 31 31 31 6 6 15 15 31 31 6 6 7 7 31 31 5 5 16 16 32 32 5 5 8 8 32 32 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 13 13 7 7 12 12 8 8 14 14 8 8 11 11 7 7 10 10 8 8 9 9 9 9 23 23 9 9 19 19 10 10 24 24 10 10 20 20 11 11 33 33 12 12 34 34 13 13 25 25 13 13 22 22 14 14 26 26 14 14 21 21 13 13 37 37 14 14 38 38 19 19 39 39 20 20 40 40 23 23 41 41 24 24 42 42 1 1 2 2 5 5 5 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 15 15 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 16 16 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 3 5 4 6 8 16 32 8 16 32 8 16 32 9 11 9 11 9 11 1 3 1 3 1 3 10 12 10 12 10 12 2 4 2 4 2 4 12 13 12 13 10 17 10 17 11 14 11 14 9 18 9 18 8 18 8 18 19 23 19 23 7 17 7 17 20 24 20 24 21 33 21 33 22 34 22 34 22 25 22 25 27 37 27 37 21 26 21 26 28 38 28 38 20 35 20 35 19 36 19 36 18 36 18 36 29 39 29 39 17 35 17 35 30 40 30 40 29 41 29 41 30 42 30 42 27 45 27 45 28 46 28 46 25 45 25 45 26 46 26 46 0.1102 179.9933 0.1242 179.9923 4.1625 125.4995 -112.8819 125.5019 -113.1612 8.4575 -112.8661 8.4709 130.0896 -63.6001 56.1633 174.1658 -66.0708 57.5172 177.2806 63.7194 -116.3986 -177.4855 2.3965 -61.1458 118.7361 -63.6003 56.1599 174.1861 -66.0537 57.5245 177.2847 63.7057 -116.4274 -177.5047 2.3621 -61.1465 118.7204 65.0564 -113.116 -50.3997 131.4279 -63.0855 115.2574 51.2097 -130.4473 65.0509 -113.1403 -50.4096 131.3992 -63.0763 115.255 51.2202 -130.4485 -0.3172 -178.7441 178.0079 -0.419 178.6645 -1.4066 0.6322 -179.4388 -0.3055 -178.7437 178.0367 -0.4014 178.6838 -1.4043 0.6313 -179.4568 -178.3635 1.6196 -0.1249 179.8583 -178.3331 1.6431 -0.1069 179.8693 -0.3301 179.8376 179.7379 -0.0944 -179.8733 0.0726 0.0557 -179.9985 -0.3451 179.817 179.7391 -0.0988 -179.8436 0.088 0.0683 179.9999 0.4153 -179.8975 -179.568 0.1192 0.4136 -179.9023 -179.5628 0.1213 -0.1896 -179.868 179.6407 -0.0377 0.0731 179.9917 -179.7577 0.1609 -0.1748 -179.8562 179.6612 -0.0202 0.0633 179.9921 -179.7731 0.1556 0.0068 179.9791 -179.9404 0.0319 0.0 179.9731 -179.9333 0.0398 -0.0099 179.9625 -179.9301 0.0423 0.0059 179.9822 -179.9241 0.0522 -0.0304 179.9973 179.9974 0.025 -0.0379 179.9858 179.989 0.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 22578 NPrTT= 118048 LenC2= 19411 LenP2D= 61047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.08D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00594 0.00762 0.00848 0.01267 0.01472 0.01722 0.01799 0.01874 0.01893 0.01912 0.01926 0.01955 0.01965 0.01992 0.02020 0.02031 0.02055 0.02073 0.02074 0.02078 0.02084 0.02088 0.02095 0.02098 0.02104 0.02119 0.02121 0.02176 0.02177 0.02181 0.02181 0.02185 0.02199 0.02277 0.02279 0.02296 0.02419 0.02604 0.03287 0.03684 0.04108 0.04351 0.05270 0.08227 0.10300 0.11368 0.12730 0.14323 0.15331 0.15849 0.15968 0.15996 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16014 0.16036 0.16083 0.16191 0.17012 0.19267 0.21535 0.21997 0.22024 0.22310 0.22413 0.22728 0.22764 0.24187 0.24240 0.24616 0.24778 0.24856 0.24965 0.25003 0.25500 0.26067 0.28294 0.31615 0.33210 0.33780 0.34012 0.34319 0.34984 0.34995 0.35014 0.35028 0.35048 0.35119 0.35268 0.35272 0.35278 0.35325 0.35345 0.35860 0.35933 0.37906 0.38491 0.38671 0.40109 0.40208 0.41115 0.41278 0.41310 0.41716 0.42572 0.42818 0.43932 0.43946 0.44564 0.44846 0.45595 0.45652 0.45724 0.45737 0.45792 0.45982 0.46478 0.46672 0.46933 0.50248 0.51175 0.51201 0.52249 0.53905 0.57165 0.94504 0.95532 RFO step: Lambda=-3.67210775D-07. 1 2 3 0.00145201 0.00000113 0.00000000 0.00000057 0.00000021 0.00000021 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 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2.10222 1.89602 2.28484 2.10220 1.89599 2.28488 2.10257 2.08230 2.09826 2.10258 2.08229 2.09827 2.08542 2.08934 2.10810 2.08544 2.08935 2.10807 2.11346 2.09516 2.07446 2.11347 2.09515 2.07446 2.11580 2.08759 2.07938 2.11581 2.08759 2.07936 2.11097 2.06921 2.10295 2.11097 2.06921 2.10294 2.10587 2.08946 2.08781 2.10588 2.08946 2.08781 2.08811 2.10274 2.09213 2.08810 2.10274 2.09214 0.01377 -3.11366 0.01364 -3.11349 0.15243 2.25732 -1.73959 2.25720 -1.92109 0.36518 -1.73959 0.36530 2.65158 -1.52757 1.53342 -2.97849 0.08250 0.02682 3.08781 2.29017 -0.83527 3.02567 -0.09977 0.01458 -3.11086 -1.52762 1.53348 -2.97840 0.08270 0.02679 3.08789 2.28969 -0.83540 3.02517 -0.09993 0.01419 -3.11090 2.33828 -0.78442 -0.73320 2.42728 -2.44860 0.74363 0.61619 -2.47477 2.33838 -0.78439 -0.73320 2.42721 -2.44870 0.74360 0.61619 -2.47469 0.11360 -3.07774 -3.04617 0.04568 3.06392 -0.13595 -0.05804 3.02528 0.11359 -3.07768 -3.04611 0.04581 3.06388 -0.13608 -0.05815 3.02508 3.08552 -0.06656 -0.00427 3.12684 3.08550 -0.06658 -0.00422 3.12689 0.03027 -3.13849 -3.05655 0.05788 -3.13138 -0.02124 -0.04764 3.06251 0.03029 -3.13848 -3.05645 0.05797 -3.13138 -0.02127 -0.04772 3.06239 -0.02407 3.13312 3.12811 0.00210 -0.02402 3.13309 3.12815 0.00207 0.01042 3.13668 -3.10371 0.02255 -0.02415 3.12917 3.08992 -0.03995 0.01048 3.13667 -3.10363 0.02255 -0.02420 3.12915 3.08986 -0.03997 0.00278 3.13415 -3.10751 0.02386 0.00280 3.13415 -3.10745 0.02390 -0.02179 -3.14157 3.10785 -0.01193 -0.02181 -3.14154 3.10780 -0.01193 0.03296 -3.13031 -3.09842 0.02149 0.03299 -3.13033 -3.09838 0.02149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000026 0.007316 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.301974e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 15 43 16 44 15 16 6 7 15 31 8 16 32 9 11 10 12 12 13 11 14 17 18 19 23 20 24 21 33 22 34 22 25 21 26 35 36 27 37 28 38 29 39 30 40 29 41 30 42 45 46 1.4163 0.9953 1.4163 0.9953 1.2577 1.2577 4.9705 1.3815 1.4716 1.0936 1.3818 1.4717 1.0937 1.4934 1.4883 1.4934 1.4883 1.418 1.4482 1.418 1.4482 1.4315 1.4314 1.4519 1.4378 1.4519 1.4378 1.3902 1.0904 1.3902 1.0904 1.4327 1.4331 1.4327 1.4331 1.0958 1.0958 1.3969 1.0929 1.3969 1.0929 1.3953 1.0964 1.3953 1.0964 1.4294 1.0954 1.4294 1.0954 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 15 16 6 6 6 7 7 15 5 5 5 8 8 16 5 5 9 6 6 10 7 7 12 8 8 11 7 7 10 8 8 9 9 9 19 10 10 20 1 1 3 2 2 4 11 11 21 12 12 22 13 13 22 14 14 21 17 17 20 18 18 19 13 13 27 14 14 28 19 19 29 20 20 30 23 23 29 24 24 30 25 25 27 26 26 28 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 43 44 7 15 31 15 31 31 8 16 32 16 32 32 9 11 11 10 12 12 12 13 13 11 14 14 10 17 17 9 18 18 19 23 23 20 24 24 3 5 5 4 6 6 21 33 33 22 34 34 22 25 25 21 26 26 20 35 35 19 36 36 27 37 37 28 38 38 29 39 39 30 40 40 29 41 41 30 42 42 27 45 45 28 46 46 108.3281 108.3281 37.1963 116.5842 111.2422 129.139 117.8451 112.6198 37.1912 116.5843 111.2542 129.1332 117.8501 112.6221 119.1561 127.1189 113.5858 119.1575 127.1177 113.5854 116.0554 123.7384 120.1979 116.0577 123.7351 120.1987 117.7928 121.9864 120.1582 117.7949 121.9843 120.1584 118.514 123.6883 117.7176 118.5148 123.6855 117.7198 120.4466 108.6398 130.907 120.4465 108.6403 130.9067 120.4681 119.302 120.2271 120.4688 119.3007 120.2278 119.4886 119.7122 120.7806 119.4883 119.711 120.7821 121.0915 120.0491 118.8536 121.0912 120.0493 118.8537 121.2288 119.6134 119.1336 121.2279 119.6125 119.1354 120.951 118.5577 120.4879 120.951 118.5576 120.4879 120.6587 119.7124 119.6263 120.6584 119.7125 119.6265 119.6378 120.4753 119.8751 119.6383 120.4752 119.8748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 44 44 7 7 7 15 15 15 31 31 31 6 6 15 15 31 31 6 6 7 7 31 31 5 5 16 16 32 32 5 5 8 8 32 32 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 13 13 7 7 12 12 8 8 14 14 8 8 11 11 7 7 10 10 8 8 9 9 9 9 23 23 9 9 19 19 10 10 24 24 10 10 20 20 11 11 33 33 12 12 34 34 13 13 25 25 13 13 22 22 14 14 26 26 14 14 21 21 13 13 37 37 14 14 38 38 19 19 39 39 20 20 40 40 23 23 41 41 24 24 42 1 1 2 2 5 5 5 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 15 15 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 16 16 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 3 5 4 6 8 16 32 8 16 32 8 16 32 9 11 9 11 9 11 1 3 1 3 1 3 10 12 10 12 10 12 2 4 2 4 2 4 12 13 12 13 10 17 10 17 11 14 11 14 9 18 9 18 8 18 8 18 19 23 19 23 7 17 7 17 20 24 20 24 21 33 21 33 22 34 22 34 22 25 22 25 27 37 27 37 21 26 21 26 28 38 28 38 20 35 20 35 19 36 19 36 18 36 18 36 29 39 29 39 17 35 17 35 30 40 30 40 29 41 29 41 30 42 30 42 27 45 27 45 28 46 28 46 25 45 25 45 26 46 26 0.7687 -178.394 0.7777 -178.3962 8.7195 129.2521 -99.74 129.261 -110.2064 20.8015 -99.7466 20.7859 151.7939 -87.5247 87.8936 -170.7535 4.6647 1.43 176.8483 131.2072 -47.8377 173.3749 -5.67 0.8604 -178.1845 -87.5246 87.891 -170.7571 4.6585 1.4416 176.8571 131.2181 -47.8396 173.3802 -5.6775 0.851 -178.2067 134.0194 -44.9282 -41.9952 139.0572 -140.2929 42.5813 35.3416 -141.7842 134.0237 -44.9172 -41.9885 139.0706 -140.2972 42.5732 35.3347 -141.7948 6.4592 -176.3566 -174.5533 2.6309 175.571 -7.762 -3.3351 173.3319 6.4533 -176.3661 -174.5658 2.6147 175.579 -7.7494 -3.3201 173.3516 176.8134 -3.7916 -0.2459 179.1492 176.811 -3.7939 -0.2521 179.143 1.7372 -179.8181 -175.1302 3.3145 -179.4203 -1.2265 -2.7287 175.4652 1.7328 -179.8226 -175.1389 3.3057 -179.4167 -1.2197 -2.7204 175.4766 -1.3685 179.5147 179.2421 0.1253 -1.3731 179.5165 179.2374 0.127 0.5977 179.7185 -177.8301 1.2908 -1.3829 179.289 177.0413 -2.2867 0.5924 179.7195 -177.8352 1.2919 -1.3791 179.291 177.045 -2.2849 0.1604 179.579 -178.0419 1.3767 0.1577 179.5771 -178.0477 1.3717 -1.2476 -179.9933 178.0675 -0.6782 -1.2456 -179.9955 178.0715 -0.6785 1.8864 -179.3603 -177.5327 1.2206 1.8837 -179.3587 -177.5361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.2757999999997 AuxInfo=1/0/N:29,30,27,28,25,26,23,24,22,21,18,17,19,20,13,14,12,11,9,10,7,8,5,6,15,16,1,3,2,4/E:(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)(27,29)(28,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.3,26.3,28.1,30.1/rA:46OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7s10;s8s9;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s17s20;s18s19;s13;s14;s19;s20;s23;s24;s25s27;s26s28;s5;s6;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s1;s2;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.961329 0.000000 2.279511 4.721473 0.000000 4.721786 2.279466 5.775578 0.000000 2.349984 2.950423 2.418038 3.496513 0.000000 2.950947 2.349928 3.496555 2.418116 1.571575 0.000000 3.787550 4.432042 2.830576 4.313268 1.632127 2.565952 0.000000 4.432504 3.787441 4.313295 2.830646 2.565946 1.632049 2.497148 0.000000 4.765658 4.561251 4.208683 3.794961 2.420409 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2.479725 3.716894 1.493395 2.488821 0.000000 5.749055 4.769995 4.401886 4.636567 3.716571 2.480005 2.488789 1.493396 2.862197 0.000000 4.566279 5.840279 3.224174 5.466827 2.570074 3.605138 1.488329 2.470126 2.494800 1.418027 0.000000 5.839830 4.566495 5.466605 3.224252 3.604800 2.570344 2.470090 1.488340 1.418023 2.494804 2.873011 0.000000 5.148510 6.870459 5.503532 5.176937 3.110347 4.995038 2.594243 3.827514 1.448246 4.247526 3.763455 2.484779 0.000000 6.870150 5.148726 5.176723 5.503528 4.994705 3.110406 3.827479 2.594181 4.247550 1.448220 2.484771 3.763477 5.571269 0.000000 1.416311 7.498804 1.257693 6.971128 1.471643 5.780867 2.576982 4.932186 3.895072 4.434097 3.210286 4.892332 4.568610 5.491878 0.000000 7.498644 1.416312 6.971112 1.257688 5.780887 1.471667 4.932444 2.577218 4.434347 3.895322 4.892646 3.210471 5.492150 4.568705 6.647952 0.000000 4.710445 7.004251 2.890639 6.853580 3.194710 4.827035 2.553679 3.801044 3.748000 2.469694 1.431451 4.269878 4.823478 2.866226 3.313897 6.188506 0.000000 7.003714 4.710394 6.853328 2.890399 4.826687 3.194810 3.801006 2.553654 2.469685 3.748030 4.269896 1.431442 2.866223 4.823567 6.188152 3.313841 5.634161 0.000000 6.452746 6.940763 6.895572 4.945397 4.482815 5.324979 3.892946 4.342411 2.492624 5.084293 4.920867 2.855984 1.451944 6.334125 5.949020 5.527354 6.077338 2.458046 0.000000 6.940646 6.453079 4.945374 6.895636 5.324748 4.482947 4.342406 3.892911 5.084298 2.492609 2.855986 4.920866 6.334078 1.451939 5.527236 5.949192 2.458057 6.077394 7.273498 0.000000 5.951698 7.252593 3.890733 7.448931 4.556386 5.165658 3.821491 4.337618 4.857883 2.848888 2.449419 5.097650 5.993844 2.491688 4.558819 6.616764 1.390165 6.390984 7.136907 1.432657 0.000000 7.252096 5.951621 7.448746 3.890509 5.165389 4.556504 4.337613 3.821475 2.848893 4.857911 5.097674 2.449414 2.491694 5.993946 6.616465 4.558763 6.390978 1.390158 1.432655 7.136971 7.280887 0.000000 4.752127 8.174406 5.402338 6.542491 3.117249 6.251265 3.079939 5.026421 2.544517 5.153860 4.325205 3.821188 1.437776 6.432653 4.394211 6.827894 5.060250 4.299522 2.473310 6.940773 6.323987 3.784693 0.000000 8.173939 4.751883 6.542125 5.402047 6.250856 3.116918 5.026363 3.079766 5.153910 2.544455 3.821168 4.325234 6.432720 1.437770 6.827497 4.393955 4.299534 5.060392 6.940907 2.473329 3.784709 6.324175 7.458185 0.000000 7.194929 8.254568 7.916065 6.145308 5.467939 6.740985 5.086398 5.774521 3.805180 6.464735 6.192000 4.288811 2.494879 7.692874 6.885799 6.851095 7.238863 3.765531 1.433065 8.561561 8.335556 2.491491 2.832040 8.304485 0.000000 8.254480 7.195141 6.145302 7.916035 6.740766 5.467951 5.774520 5.086327 6.464744 3.805151 4.288816 6.191991 7.692832 2.494861 6.850997 6.885868 3.765557 7.238920 8.561569 1.433067 2.491512 8.335631 8.304340 2.832051 9.837877 0.000000 5.725999 9.280031 6.648401 7.457663 4.410615 7.458678 4.475347 6.270937 3.814539 6.487687 5.705116 4.951675 2.470041 7.740347 5.594069 7.902551 6.388286 5.126366 2.839395 8.250469 7.626953 4.270666 1.396902 8.703782 2.441888 9.583183 0.000000 9.279631 5.725692 7.457352 6.648068 7.458303 4.410269 6.270894 4.475180 6.487734 3.814481 4.951663 5.705131 7.740402 2.470026 7.902206 5.593775 5.126388 6.388414 8.250594 2.839414 4.270691 7.627135 8.703754 1.396902 9.583319 2.441902 9.937989 0.000000 6.888668 9.318343 7.817584 7.286882 5.444932 7.676504 5.324810 6.595352 4.318529 7.064198 6.523812 5.148789 2.871218 8.310995 6.743132 7.915889 7.379723 4.917804 2.461193 8.997208 8.557233 3.769013 2.455794 9.093584 1.395340 10.301758 1.429410 10.350561 0.000000 9.318110 6.888620 7.286726 7.817390 7.676206 5.444757 6.595327 5.324685 7.064219 4.318479 5.148781 6.523806 8.310990 2.871192 7.915673 6.743013 4.917826 7.379806 8.997262 2.461198 3.769033 8.557352 9.093479 2.455794 10.301813 1.395344 10.350473 1.429415 10.919436 0.000000 2.368472 7.161078 3.349130 5.995602 1.093641 5.462677 2.125085 4.497038 2.641642 4.542225 3.524500 3.840581 2.817941 5.902297 2.144718 6.047083 4.249586 4.836261 4.085754 6.345729 5.619990 4.924137 2.659458 7.079026 4.893418 7.772116 3.785387 8.345584 4.777123 8.657055 0.000000 7.161193 2.368553 5.995802 3.349178 5.462876 1.093650 4.497486 2.125421 4.542631 2.642072 3.841096 3.524797 5.902697 2.818071 6.047306 2.144776 4.836817 4.249689 6.345994 4.086002 4.924596 5.620116 7.079527 2.658939 7.772371 4.893478 8.346042 3.784841 8.657410 4.776874 6.092901 0.000000 4.117192 7.867953 2.379553 7.584770 2.975754 5.722770 2.772015 4.651997 4.092339 3.450804 2.183085 4.898960 4.949093 3.956571 2.823998 7.012151 1.090408 6.257457 6.314500 3.446895 2.155874 6.846078 4.877225 5.389428 7.344311 4.645005 6.139263 6.188499 7.281215 5.883833 3.988429 5.793839 0.000000 7.867357 4.116913 7.584452 2.378990 5.722382 2.975677 4.651939 2.771950 3.450793 4.092366 4.898975 2.183069 3.956577 4.949187 7.011748 2.823707 6.257468 1.090416 3.446896 6.314566 6.846099 2.155881 5.389421 4.877363 4.644988 7.344376 6.188481 6.139388 5.883817 7.281300 5.793234 3.988340 6.994419 0.000000 6.375150 8.267153 4.219716 8.536029 5.269082 6.235476 4.709138 5.432804 5.820563 3.944662 3.444285 6.158866 6.868996 3.479423 5.052273 7.686141 2.158466 7.450472 8.060708 2.183692 1.095810 8.288812 7.039120 4.653570 9.194894 2.708617 8.292725 4.895364 9.307146 4.099035 6.335159 5.931111 2.487836 7.924961 0.000000 8.266627 6.374934 8.535828 4.219345 6.235206 5.269127 5.432798 4.709110 3.944667 5.820594 6.158894 3.444278 3.479429 6.869115 7.685828 5.052107 7.450472 2.158461 2.183691 8.060787 8.288821 1.095810 4.653546 7.039340 2.708585 9.194988 4.895326 8.292944 4.098999 9.307293 5.930652 6.335195 7.924943 2.487845 9.299988 0.000000 3.992080 8.435192 4.561784 7.034771 2.535196 6.422580 2.757104 5.163172 2.792899 5.011716 3.941318 4.195005 2.194246 6.236830 3.607339 7.157505 4.427331 4.959561 3.468309 6.542152 5.736747 4.674417 1.092939 7.407920 3.924016 7.905886 2.152306 8.596717 3.440065 8.828499 2.254811 7.127582 4.057912 6.034452 6.347437 5.618570 0.000000 8.434551 3.991416 7.034256 4.561255 6.422084 2.534526 5.163073 2.756839 5.011776 2.792809 4.194959 3.941354 6.236954 2.194238 7.156973 3.606764 4.959556 4.427526 6.542363 3.468328 4.674425 5.737010 7.407990 1.092946 7.906120 3.924038 8.596830 2.152331 8.828696 3.440087 7.126968 2.253781 6.034444 4.058100 5.618591 6.347746 7.508504 0.000000 8.211627 8.534069 8.938792 6.328065 6.481342 7.216490 6.038413 6.376130 4.671804 7.200480 7.080584 4.906941 3.480152 8.377012 7.912212 7.159556 8.182247 4.089961 2.181248 9.333419 9.220633 2.703990 3.928262 8.842591 1.096359 10.563397 3.442345 10.103294 2.168243 10.917591 5.900102 8.279026 8.355484 4.782881 10.109574 2.457461 5.020039 8.338666 0.000000 8.534123 8.211923 6.328201 8.938816 7.216347 6.481411 6.376153 6.038364 7.200487 4.671787 4.906959 7.080573 8.376952 3.480137 7.159572 7.912340 4.089998 8.182291 9.333404 2.181248 2.704020 9.220687 8.842419 3.928274 10.563369 1.096359 10.103124 3.442358 10.917504 2.168247 8.278866 5.900249 4.782911 8.355537 2.457506 10.109646 8.338397 5.020063 11.337210 0.000000 5.822746 10.257553 6.882065 8.489761 4.861056 8.398206 5.125527 7.180317 4.701612 7.256417 6.330987 5.929660 3.459243 8.473472 5.846293 8.898356 6.826151 6.196629 3.934446 8.840048 8.075139 5.365106 2.160548 9.519399 3.430066 10.157045 1.095369 10.713517 2.188849 11.017520 4.227210 9.239574 6.415164 7.265945 8.628965 5.971399 2.472021 9.494343 4.343708 10.583152 0.000000 10.257077 5.822168 8.489383 6.881589 8.397802 4.860568 7.180270 5.125336 7.256482 4.701551 5.929648 6.331014 8.473566 3.459231 8.897956 5.845827 6.196654 6.826309 8.840223 3.934466 5.365133 8.075369 9.519412 2.160549 10.157241 3.430080 10.713567 1.095369 11.017667 2.188855 9.239073 4.226424 7.265967 6.415315 5.971442 8.629244 9.494264 2.472055 10.583389 4.343722 11.535460 0.000000 0.995269 8.888300 2.370744 8.414618 3.210825 7.460128 4.488660 6.762067 5.671480 6.344548 5.163051 6.689912 6.119293 7.345402 1.970539 8.160699 5.104506 7.901398 7.438502 7.275233 6.226075 8.212192 5.701133 8.665560 8.186059 8.509098 6.653955 9.689583 7.849675 9.620560 3.355874 7.677024 4.443225 8.728637 6.518107 9.234058 4.882574 9.002246 9.205674 8.692812 6.676148 10.685675 0.000000 8.888302 0.995268 8.414761 2.370742 7.460284 3.210854 6.762400 4.488936 6.344811 5.671827 6.690335 5.163224 7.345675 6.119491 8.160867 1.970540 7.901915 5.104382 7.275287 7.438821 8.212673 6.225908 8.666013 5.700901 8.509115 8.186265 9.689962 6.653659 9.620744 7.849629 7.676905 3.355956 8.729221 4.442864 9.234575 6.517774 9.002896 4.881956 8.692663 9.205968 10.686145 6.675584 9.453940 0.000000 7.720665 10.313340 8.779396 8.218612 6.443628 8.734460 6.395894 7.674071 5.413761 8.150328 7.597320 6.217153 3.966354 9.379628 7.685144 8.914553 8.406296 5.890710 3.456337 10.044830 9.580373 4.655946 3.442335 10.143808 2.167193 11.332821 2.191451 11.384813 1.095257 11.950420 5.722041 9.728791 8.256401 6.805012 10.294663 4.800421 4.334785 9.864276 2.507088 11.927749 2.516539 12.033635 8.658636 10.569109 0.000000 10.313129 7.720551 8.218473 8.779162 8.734174 6.443414 7.674051 6.395763 8.150354 5.413711 6.217148 7.597313 9.379627 3.966328 8.914353 7.684980 5.890737 8.406382 10.044894 3.456341 4.655971 9.580501 10.143702 3.442334 11.332886 2.167195 11.384724 2.191452 11.950426 1.095257 9.728450 5.721730 6.805034 8.256489 4.800464 10.294824 9.864069 4.334809 11.927850 2.507091 12.033482 2.516541 10.568950 8.658526 12.968895 0.000000 0.1896314 0.1234717 0.0976622 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= 317 317 317 317 318 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 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= 22578 NPrTT= 118048 LenC2= 18934 LenP2D= 58776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.57D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 315 315 315 316 316 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1298.96397641125 -1299.07420219077 -0.110225779523 -1299.04241020970 0.031791981069 -1298.36123273035 0.681177479360 -1298.36078588360 0.000446846750 -1297.69204726128 0.668738622314 -1298.67139029953 -0.979343038243 -1290.90955286733 7.761837432196 -1298.48774523859 -7.578192371258 -1298.76671691370 -0.278971675111 -1299.07700313851 -0.310286224812 -1299.30475602047 -0.227752881960 -1299.37444828333 -0.069692262860 -1299.42018859753 -0.045740314200 -1299.42837736995 -0.008188772423 -1299.42898189092 -0.000604520970 -1299.42963883216 -0.000656941239 -1299.42975878199 -0.000119949831 -1299.42976094779 -0.000002165792 -1299.42976286248 -0.000001914697 -1299.42976334918 -0.000000486695 -1299.42976357571 -0.000000226532 -1299.42976364754 -0.000000071827 -1299.42976368372 -0.000000036181 -1299.42976368886 -0.000000005146 -1299.42976368911 -0.000000000248 -1299.42976368909 0.000000000021 -1299.42976369 27 1.295335860531e+03 -8.630840327558e+03 3.236028494437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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. -7.01541284e-04 7.99604479e-01 -2.70933401e-04 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002868329 0.025550497 -0.012516037 0.002806866 0.025715874 0.012500004 0.019619595 -0.008855394 0.038866175 -0.019570598 -0.008844840 -0.038743641 -0.017018777 -0.038161512 0.035736572 0.016964276 -0.038126415 -0.035704965 -0.016035150 0.061832817 0.018012539 0.015969957 0.061831148 -0.018092883 -0.027547565 -0.013689381 0.023455053 0.027580947 -0.013712627 -0.023390426 -0.003550200 -0.011294879 0.032146188 0.003592262 -0.011304762 -0.032149205 0.009589822 0.006304242 0.000614309 -0.009525944 0.006244666 -0.000511900 -0.010147619 -0.010222256 -0.017908170 0.010183760 -0.010418021 0.017773247 0.023529165 -0.011169577 0.011748098 -0.023599467 -0.011211053 -0.011748811 -0.005945315 -0.003123217 -0.007959552 0.005976391 -0.003085656 0.007804351 -0.015357944 0.001959533 0.020075754 0.015326434 0.001919595 -0.020046178 -0.006062690 0.001117902 0.019459705 0.005914394 0.001146819 -0.019473177 -0.020428639 -0.007551019 0.005080946 0.020399096 -0.007547202 -0.005137163 0.013984272 0.009196161 0.017565050 -0.013911293 0.009179078 -0.017690633 -0.013472460 -0.009392907 -0.020783391 0.013476301 -0.009392239 0.020912169 -0.002358253 0.002876648 -0.007874203 0.002367265 0.002880254 0.007865014 -0.003511538 0.002555321 0.001334177 0.003510433 0.002555474 -0.001343903 0.004472658 -0.002679423 0.002395844 -0.004435368 -0.002657271 -0.002346124 0.006500230 0.002385151 0.001449534 -0.006478454 0.002379936 -0.001443896 -0.000374695 -0.001315340 -0.006024529 0.000414946 -0.001333064 0.006065829 -0.001969074 0.000418786 0.006044095 0.001978661 0.000402025 -0.006035280 0.006659343 0.005820514 0.009314799 -0.006642918 0.005790691 -0.009292643 -0.006158629 -0.002492000 0.000208742 0.006153847 -0.002483075 -0.000211484 0.061832817 0.016055944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1299.61958649195 -1299.61961736292 -0.000030870965 -1299.61961697865 0.000000384268 -1299.61961748113 -0.000000502482 -1299.61961754545 -0.000000064315 -1299.61961755540 -0.000000009947 -1299.61961755601 -0.000000000619 -1299.61961755605 -0.000000000040 -1299.61961755612 -0.000000000067 -1299.61961756 9 1.293272660479e+03 -8.334073018899e+03 3.088519656643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85935 0.95445 0.89899 1.18149 1.13295 1.12157 0.41475 0.37782 0.36092 1.13239 0.85935 0.95445 0.89899 1.18150 1.13329 1.12122 0.41476 0.37819 0.36054 1.13254 0.85915 0.97602 0.85932 1.05160 1.16191 1.16122 0.21825 0.42015 0.40337 1.13254 0.85915 0.97601 0.85931 1.05158 1.16160 1.16155 0.21823 0.42008 0.40346 1.17432 0.81392 0.74605 0.59375 0.94346 0.83507 0.85186 0.23310 0.15418 0.11658 1.17432 0.81392 0.74605 0.59387 0.94342 0.83489 0.85191 0.23306 0.15451 0.11635 1.17441 0.81368 0.75254 0.50847 0.90906 0.79903 0.86407 -0.20400 0.08780 0.03597 1.17441 0.81368 0.75253 0.50874 0.90903 0.79874 0.86421 -0.20394 0.08817 0.03565 1.17432 0.81365 0.74557 0.51827 0.89460 0.80105 0.90744 -0.06250 0.16814 0.04539 1.17432 0.81365 0.74557 0.51829 0.89464 0.80101 0.90746 -0.06257 0.16831 0.04528 1.17432 0.81372 0.74721 0.50985 0.88763 0.79753 0.92465 -0.08384 0.21465 -0.17946 1.17432 0.81372 0.74721 0.50985 0.88762 0.79755 0.92465 -0.08388 0.21460 -0.17942 1.17434 0.81372 0.74831 0.49583 0.88599 0.79848 0.92068 -0.06358 0.17308 -0.15057 1.17434 0.81372 0.74831 0.49580 0.88602 0.79847 0.92068 -0.06361 0.17313 -0.15060 1.17464 0.81385 0.80196 0.26407 0.83533 0.78297 0.82060 0.06521 0.14597 0.17048 1.17464 0.81385 0.80196 0.26408 0.83535 0.78280 0.82075 0.06523 0.14600 0.17042 1.17438 0.81391 0.75546 0.55376 0.90473 0.76466 0.94488 0.10702 0.19212 0.16744 1.17438 0.81391 0.75547 0.55376 0.90471 0.76467 0.94489 0.10702 0.19207 0.16743 1.17435 0.81378 0.75480 0.45736 0.90233 0.78522 0.91836 -0.12857 0.15116 -0.23967 1.17435 0.81378 0.75480 0.45736 0.90235 0.78520 0.91836 -0.12860 0.15132 -0.23981 1.17436 0.81395 0.75118 0.58324 0.91648 0.77828 0.92290 0.21451 0.24027 0.10986 1.17436 0.81395 0.75117 0.58325 0.91647 0.77832 0.92288 0.21453 0.24029 0.10984 1.17436 0.81394 0.75241 0.55787 0.91327 0.77883 0.92548 0.11634 0.20969 0.14449 1.17436 0.81394 0.75241 0.55787 0.91329 0.77880 0.92549 0.11632 0.20965 0.14458 1.17437 0.81397 0.75202 0.56619 0.89511 0.77791 0.94133 0.12042 0.22988 0.17161 1.17437 0.81397 0.75202 0.56619 0.89513 0.77788 0.94134 0.12039 0.22987 0.17165 1.17441 0.81411 0.75392 0.53758 0.89972 0.77260 0.93398 0.03609 0.21254 0.12231 1.17441 0.81411 0.75392 0.53761 0.89974 0.77259 0.93396 0.03610 0.21260 0.12226 1.17441 0.81412 0.75453 0.54252 0.91666 0.77187 0.91620 0.15302 0.23077 -0.02833 1.17441 0.81412 0.75453 0.54252 0.91668 0.77186 0.91619 0.15301 0.23079 -0.02835 0.51031 0.19347 0.51030 0.19346 0.51407 0.21573 0.51407 0.21573 0.51511 0.24042 0.51511 0.24041 0.51692 0.21048 0.51692 0.21044 0.51563 0.24011 0.51563 0.24011 0.51575 0.25275 0.51575 0.25274 0.47428 0.14734 0.47428 0.14734 0.51565 0.25181 0.51565 0.25181 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 O O C C C C C 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 -0.434679 -0.434689 -0.243509 -0.243527 -0.462288 -0.462288 0.258975 0.258775 -0.005945 -0.005967 0.193747 0.193780 0.203717 0.203739 0.124921 0.124934 -0.378338 -0.378300 0.410874 0.410881 -0.505017 -0.505055 -0.386674 -0.386716 -0.442832 -0.442822 -0.257269 -0.257313 -0.245774 -0.245773 0.296222 0.296234 0.270194 0.270208 0.244476 0.244479 0.272604 0.272645 0.244265 0.244262 0.231501 0.231504 0.378378 0.378375 0.232544 0.232543 0.00000 4.41464663e-05 -7.91354990e-01 6.81294591e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -2.0114 0.0017 2.0114 -151.8362 -170.8310 -153.3925 -0.0023 -6.1907 0.0064 6.8504 -12.1444 5.2941 -0.0023 -6.1907 0.0064 0.0467 44.9900 -0.0259 -0.0398 -109.5982 0.0570 0.0182 22.5966 0.0127 -14.2441 -7805.5496 -1991.1286 -4274.3195 -0.0179 368.9874 -0.2079 -0.1752 252.2151 -0.8721 -1844.0185 -2178.6199 -860.4678 -0.1765 103.2639 -0.1132 0 -1299.6196176 9.96E-9 5.189E-5 5.0930751,-9.0290968,3.9360217,-0.0016871,-4.6026213,0.0047285 C01 [X(C26H16O4)] 0.0000441 -0.791355 0.0006813 @ -0.000001009 0.000001207 0.000036151 0.000003189 0.000006868 -0.000030505 -0.000107187 -0.000004480 0.000024568 0.000095457 0.000008797 -0.000024300 -0.000136805 0.000119928 0.000192531 0.000017737 -0.000035759 -0.000028014 0.000133248 -0.000207096 -0.000231000 -0.000042270 -0.000037004 0.000067105 0.000020106 -0.000029057 0.000026062 -0.000024781 -0.000000463 -0.000037340 -0.000101290 0.000041871 -0.000040452 0.000111636 0.000064304 0.000029794 -0.000072908 0.000001667 0.000013369 0.000084380 -0.000000058 -0.000016784 0.000132156 0.000091985 -0.000075220 -0.000107121 0.000063440 0.000084621 0.000017690 -0.000022164 0.000039868 -0.000016930 -0.000029131 -0.000056897 -0.000000136 0.000005337 -0.000006093 -0.000002091 -0.000000622 0.000002366 -0.000019624 0.000013260 -0.000038173 0.000020686 0.000008216 0.000037626 0.000048357 -0.000001464 -0.000034773 -0.000042065 -0.000011623 0.000032914 0.000035999 0.000006145 -0.000033982 -0.000035217 0.000008329 0.000033509 -0.000048168 -0.000014418 -0.000031700 0.000049905 -0.000014469 0.000034246 0.000037333 0.000010215 0.000053103 -0.000038805 0.000013069 -0.000052857 -0.000012312 -0.000015998 0.000058867 -0.000001874 -0.000011722 -0.000040853 0.000012550 -0.000005243 -0.000027167 -0.000017906 -0.000008920 0.000034112 0.000010510 -0.000002441 -0.000003562 -0.000010916 0.000000199 0.000003645 -0.000004787 0.000024515 -0.000004794 0.000012363 0.000010388 0.000009964 -0.000004088 -0.000001296 0.000010318 0.000004919 -0.000002027 -0.000010621 0.000003275 -0.000005026 -0.000006052 -0.000002303 -0.000004120 0.000006241 -0.000011153 -0.000017919 -0.000030436 0.000010878 -0.000018742 0.000030155 0.000000781 0.000001681 -0.000001319 -0.000001411 -0.000000155 0.000001759 376.2757999999997 AuxInfo=1/0/N:29,30,27,28,25,26,23,24,22,21,18,17,5,6,19,20,13,14,12,11,7,8,15,16,9,10,1,3,2,4/E:(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)(27,29)(28,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,30.1/rA:46OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s7s10;s8s9;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s17s20;s18s19;s13;s14;s19;s20;s23;s24;s25s27;s26s28;s5;s6;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s1;s2;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000152517 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C26H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2757999999997 0 1 AuxInfo=1/0/N:29,30,27,28,25,26,23,24,22,21,18,17,5,6,19,20,13,14,12,11,7,8,15,16,9,10,1,3,2,4/E:(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)(27,29)(28,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,30.1/rA:46OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s7s10;s8s9;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s17s20;s18s19;s13;s14;s19;s20;s23;s24;s25s27;s26s28;s5;s6;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s1;s2;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18953.inp" -scrdir="/scratch/" chk=000152517-Freq.chk nprocshared=12 mem=21GB #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 000152517 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 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000064 0.082815 0.023737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.272325e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2652.6611319914 332 784 332 102 102 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 0 376.2757999999997 AuxInfo=1/0/N:29,30,27,28,25,26,23,24,22,21,18,17,5,6,19,20,13,14,12,11,7,8,15,16,9,10,1,3,2,4/E:(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)(27,29)(28,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,30.1/rA:46OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s7s10;s8s9;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s17s20;s18s19;s13;s14;s19;s20;s23;s24;s25s27;s26s28;s5;s6;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s1;s2;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.336732 0.000000 2.322284 7.668454 0.000000 7.668318 2.322281 7.494074 0.000000 2.346067 6.828781 2.484260 5.951173 0.000000 6.828633 2.346096 5.951138 2.484277 4.970491 0.000000 3.691258 6.055707 3.171110 5.190392 1.381498 3.959127 0.000000 6.055350 3.691567 5.190181 3.171229 3.958833 1.381806 2.772166 0.000000 4.769615 5.749356 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2.866225 3.313898 6.188506 0.000000 7.003714 4.710394 6.853328 2.890399 4.826687 3.194810 3.801006 2.553654 2.469686 3.748030 4.269896 1.431443 2.866223 4.823567 6.188153 3.313841 5.634161 0.000000 6.452745 6.940763 6.895571 4.945397 4.482815 5.324979 3.892945 4.342410 2.492624 5.084293 4.920867 2.855984 1.451944 6.334124 5.949020 5.527354 6.077338 2.458046 0.000000 6.940645 6.453078 4.945374 6.895636 5.324748 4.482946 4.342406 3.892910 5.084298 2.492609 2.855986 4.920866 6.334077 1.451940 5.527236 5.949191 2.458056 6.077394 7.273497 0.000000 5.951697 7.252593 3.890733 7.448932 4.556386 5.165658 3.821492 4.337618 4.857883 2.848888 2.449419 5.097650 5.993844 2.491688 4.558819 6.616764 1.390165 6.390985 7.136907 1.432657 0.000000 7.252096 5.951621 7.448746 3.890509 5.165390 4.556504 4.337614 3.821475 2.848894 4.857911 5.097675 2.449415 2.491694 5.993946 6.616466 4.558764 6.390978 1.390158 1.432656 7.136971 7.280888 0.000000 4.752127 8.174406 5.402338 6.542491 3.117250 6.251265 3.079940 5.026421 2.544517 5.153860 4.325206 3.821187 1.437776 6.432653 4.394212 6.827894 5.060251 4.299522 2.473309 6.940773 6.323988 3.784694 0.000000 8.173939 4.751882 6.542125 5.402047 6.250856 3.116917 5.026364 3.079766 5.153910 2.544455 3.821168 4.325234 6.432720 1.437771 6.827497 4.393954 4.299534 5.060393 6.940908 2.473330 3.784709 6.324176 7.458186 0.000000 7.194929 8.254567 7.916064 6.145308 5.467938 6.740985 5.086397 5.774520 3.805180 6.464735 6.192000 4.288810 2.494879 7.692874 6.885799 6.851095 7.238862 3.765531 1.433065 8.561561 8.335556 2.491490 2.832039 8.304485 0.000000 8.254479 7.195140 6.145303 7.916035 6.740765 5.467950 5.774520 5.086327 6.464744 3.805151 4.288815 6.191991 7.692831 2.494861 6.850997 6.885867 3.765556 7.238920 8.561569 1.433067 2.491511 8.335631 8.304341 2.832051 9.837876 0.000000 5.725999 9.280031 6.648400 7.457663 4.410616 7.458678 4.475346 6.270936 3.814539 6.487687 5.705116 4.951674 2.470041 7.740346 5.594069 7.902551 6.388286 5.126366 2.839395 8.250469 7.626954 4.270666 1.396901 8.703782 2.441888 9.583183 0.000000 9.279630 5.725692 7.457352 6.648068 7.458303 4.410268 6.270894 4.475180 6.487734 3.814481 4.951663 5.705131 7.740401 2.470025 7.902206 5.593774 5.126388 6.388414 8.250594 2.839414 4.270690 7.627135 8.703754 1.396901 9.583319 2.441902 9.937989 0.000000 6.888667 9.318343 7.817583 7.286882 5.444933 7.676504 5.324810 6.595352 4.318529 7.064198 6.523812 5.148788 2.871218 8.310995 6.743132 7.915890 7.379723 4.917804 2.461193 8.997208 8.557233 3.769013 2.455793 9.093584 1.395340 10.301757 1.429410 10.350561 0.000000 9.318110 6.888620 7.286726 7.817390 7.676206 5.444756 6.595327 5.324685 7.064219 4.318479 5.148780 6.523806 8.310989 2.871193 7.915673 6.743013 4.917825 7.379806 8.997262 2.461198 3.769033 8.557352 9.093479 2.455794 10.301812 1.395344 10.350473 1.429415 10.919435 0.000000 2.368473 7.161078 3.349129 5.995602 1.093641 5.462677 2.125084 4.497037 2.641642 4.542224 3.524500 3.840580 2.817940 5.902296 2.144719 6.047082 4.249586 4.836261 4.085753 6.345728 5.619990 4.924137 2.659458 7.079026 4.893417 7.772116 3.785387 8.345584 4.777122 8.657054 0.000000 7.161193 2.368553 5.995802 3.349178 5.462876 1.093650 4.497486 2.125421 4.542631 2.642071 3.841096 3.524797 5.902697 2.818071 6.047306 2.144776 4.836817 4.249689 6.345994 4.086002 4.924595 5.620117 7.079527 2.658938 7.772371 4.893477 8.346042 3.784840 8.657410 4.776874 6.092901 0.000000 4.117191 7.867953 2.379553 7.584770 2.975754 5.722770 2.772016 4.651997 4.092339 3.450805 2.183085 4.898960 4.949092 3.956572 2.823998 7.012152 1.090409 6.257457 6.314500 3.446895 2.155875 6.846078 4.877225 5.389428 7.344310 4.645005 6.139263 6.188499 7.281214 5.883833 3.988428 5.793839 0.000000 7.867357 4.116913 7.584452 2.378990 5.722382 2.975678 4.651939 2.771951 3.450793 4.092366 4.898976 2.183069 3.956577 4.949187 7.011748 2.823707 6.257468 1.090416 3.446896 6.314566 6.846099 2.155881 5.389421 4.877363 4.644988 7.344376 6.188481 6.139388 5.883817 7.281300 5.793233 3.988340 6.994420 0.000000 6.375150 8.267153 4.219716 8.536029 5.269082 6.235475 4.709139 5.432804 5.820562 3.944662 3.444285 6.158866 6.868995 3.479423 5.052273 7.686140 2.158465 7.450472 8.060707 2.183692 1.095809 8.288812 7.039120 4.653570 9.194893 2.708617 8.292724 4.895364 9.307145 4.099035 6.335159 5.931111 2.487836 7.924961 0.000000 8.266628 6.374934 8.535829 4.219345 6.235207 5.269128 5.432798 4.709110 3.944667 5.820595 6.158895 3.444279 3.479430 6.869114 7.685829 5.052108 7.450473 2.158461 2.183692 8.060787 8.288822 1.095810 4.653546 7.039341 2.708586 9.194988 4.895326 8.292944 4.099000 9.307293 5.930652 6.335196 7.924944 2.487845 9.299988 0.000000 3.992081 8.435192 4.561784 7.034772 2.535197 6.422581 2.757104 5.163172 2.792900 5.011716 3.941318 4.195005 2.194246 6.236830 3.607340 7.157505 4.427332 4.959561 3.468309 6.542152 5.736747 4.674417 1.092940 7.407920 3.924015 7.905886 2.152306 8.596716 3.440065 8.828499 2.254811 7.127582 4.057912 6.034452 6.347436 5.618570 0.000000 8.434550 3.991416 7.034256 4.561256 6.422084 2.534526 5.163073 2.756839 5.011776 2.792809 4.194959 3.941355 6.236954 2.194238 7.156973 3.606764 4.959556 4.427526 6.542363 3.468328 4.674425 5.737010 7.407990 1.092946 7.906120 3.924038 8.596830 2.152331 8.828696 3.440087 7.126967 2.253781 6.034444 4.058100 5.618591 6.347746 7.508504 0.000000 8.211627 8.534068 8.938791 6.328064 6.481342 7.216490 6.038412 6.376129 4.671804 7.200480 7.080583 4.906941 3.480152 8.377012 7.912211 7.159555 8.182247 4.089960 2.181248 9.333418 9.220632 2.703989 3.928262 8.842591 1.096359 10.563396 3.442345 10.103293 2.168243 10.917591 5.900101 8.279025 8.355483 4.782880 10.109573 2.457460 5.020039 8.338665 0.000000 8.534122 8.211922 6.328201 8.938816 7.216347 6.481410 6.376153 6.038364 7.200486 4.671787 4.906959 7.080572 8.376951 3.480137 7.159572 7.912339 4.089997 8.182291 9.333403 2.181247 2.704019 9.220687 8.842419 3.928273 10.563368 1.096359 10.103123 3.442358 10.917504 2.168247 8.278865 5.900248 4.782911 8.355537 2.457506 10.109645 8.338396 5.020063 11.337209 0.000000 5.822746 10.257553 6.882065 8.489761 4.861057 8.398207 5.125527 7.180317 4.701612 7.256418 6.330988 5.929660 3.459243 8.473472 5.846294 8.898356 6.826152 6.196629 3.934446 8.840048 8.075139 5.365106 2.160548 9.519400 3.430065 10.157045 1.095369 10.713517 2.188848 11.017520 4.227210 9.239574 6.415164 7.265945 8.628965 5.971400 2.472021 9.494343 4.343708 10.583152 0.000000 10.257076 5.822168 8.489383 6.881589 8.397802 4.860567 7.180271 5.125337 7.256482 4.701551 5.929648 6.331014 8.473565 3.459231 8.897956 5.845827 6.196653 6.826310 8.840223 3.934466 5.365132 8.075370 9.519412 2.160549 10.157241 3.430079 10.713567 1.095369 11.017667 2.188855 9.239073 4.226424 7.265968 6.415316 5.971442 8.629245 9.494264 2.472055 10.583389 4.343721 11.535460 0.000000 0.995269 8.888300 2.370744 8.414618 3.210826 7.460129 4.488660 6.762067 5.671480 6.344548 5.163051 6.689912 6.119293 7.345402 1.970539 8.160699 5.104507 7.901398 7.438502 7.275233 6.226075 8.212192 5.701134 8.665560 8.186059 8.509099 6.653955 9.689583 7.849675 9.620560 3.355875 7.677024 4.443226 8.728637 6.518108 9.234058 4.882574 9.002246 9.205674 8.692812 6.676149 10.685676 0.000000 8.888302 0.995268 8.414761 2.370742 7.460283 3.210854 6.762400 4.488936 6.344810 5.671826 6.690335 5.163223 7.345674 6.119491 8.160867 1.970539 7.901914 5.104381 7.275287 7.438820 8.212673 6.225907 8.666012 5.700900 8.509115 8.186265 9.689962 6.653659 9.620744 7.849629 7.676905 3.355956 8.729222 4.442863 9.234575 6.517773 9.002896 4.881956 8.692662 9.205968 10.686144 6.675584 9.453940 0.000000 7.720664 10.313339 8.779395 8.218611 6.443628 8.734459 6.395893 7.674070 5.413760 8.150328 7.597319 6.217152 3.966353 9.379627 7.685144 8.914552 8.406296 5.890710 3.456336 10.044829 9.580373 4.655946 3.442334 10.143808 2.167192 11.332820 2.191451 11.384812 1.095257 11.950419 5.722041 9.728790 8.256401 6.805012 10.294662 4.800421 4.334785 9.864275 2.507088 11.927748 2.516538 12.033634 8.658636 10.569108 0.000000 10.313128 7.720551 8.218473 8.779162 8.734174 6.443414 7.674052 6.395763 8.150353 5.413711 6.217148 7.597313 9.379627 3.966329 8.914352 7.684980 5.890736 8.406382 10.044893 3.456341 4.655970 9.580501 10.143702 3.442334 11.332886 2.167195 11.384723 2.191452 11.950425 1.095257 9.728450 5.721729 6.805035 8.256489 4.800464 10.294824 9.864068 4.334809 11.927850 2.507091 12.033482 2.516541 10.568951 8.658526 12.968894 0.000000 C26H16O4 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 0 376.2757999999997 AuxInfo=1/0/N:29,30,27,28,25,26,23,24,22,21,18,17,5,6,19,20,13,14,12,11,7,8,15,16,9,10,1,3,2,4/E:(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)(27,29)(28,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,30.1/rA:46OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s7s10;s8s9;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s17s20;s18s19;s13;s14;s19;s20;s23;s24;s25s27;s26s28;s5;s6;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s1;s2;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1896314 0.1234717 0.0976622 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= 22578 NPrTT= 118048 LenC2= 18934 LenP2D= 58776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.57D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 315 315 316 316 317 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1299.17398370337 -1299.30475248395 -0.130768780585 -1299.34648916692 -0.041736682968 -1298.79260242588 0.553886741047 -1299.58120471504 -0.788602289168 -1299.61557978874 -0.034375073692 -1299.61908863427 -0.003508845537 -1299.61919100688 -0.000102372608 -1299.61922428774 -0.000033280862 -1299.61922957293 -0.000005285185 -1299.61957697404 -0.000347401114 -1299.61957640111 0.000000572928 -1299.61957759306 -0.000001191945 -1299.61957801915 -0.000000426091 -1299.61957809928 -0.000000080125 -1299.61957810210 -0.000000002820 -1299.61957810249 -0.000000000396 -1299.61957810247 0.000000000025 -1299.61957810253 -0.000000000063 -1299.61957810 19 1.293273093419e+03 -8.334074412596e+03 3.088520609083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1546674967. IVT= 355834 IEndB= 355834 NGot= 2818572288 MDV= 1290360174 LenX= 1290360174 LenY= 1290249509 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= 55278 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= 2818571492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1546332933. 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= 55278 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= 2.35D-14 1.00D-09 XBig12= 1.63D+03 2.91D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 4.58D+02 2.83D+00. 138 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 3.63D+00 1.22D-01. 138 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 3.44D-03 3.81D-03. 114 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 9.86D-07 6.04D-05. 24 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 1.27D-10 6.48D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 2.24D-14 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 693 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.171 25.301 368.661 0.005 0.017 206.977 947.223 135.058 929.043 0.031 0.080 379.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7095.800S Sat Sep 2 11:36:20 2017 -18.80582 -18.80582 -18.76292 -18.76291 -10.03740 -10.03739 -9.95456 -9.95453 -9.93707 -9.93705 -9.93496 -9.93496 -9.93330 -9.93330 -9.92788 -9.92788 -9.92778 -9.92776 -9.91651 -9.91651 -9.91567 -9.91567 -9.91510 -9.91510 -9.91479 -9.91479 -9.91447 -9.91446 -9.91441 -9.91441 -1.00999 -1.00998 -0.92967 -0.92967 -0.82963 -0.80601 -0.78444 -0.76300 -0.75052 -0.73903 -0.70771 -0.70263 -0.69103 -0.68060 -0.67400 -0.65982 -0.63662 -0.60606 -0.58186 -0.57929 -0.56937 -0.55775 -0.54908 -0.54030 -0.50881 -0.50695 -0.47992 -0.47576 -0.46919 -0.46144 -0.45293 -0.45126 -0.43270 -0.42810 -0.41969 -0.41478 -0.40802 -0.40330 -0.39982 -0.39662 -0.39330 -0.39004 -0.38576 -0.38547 -0.37776 -0.37552 -0.36954 -0.36138 -0.35573 -0.35497 -0.34691 -0.34277 -0.33663 -0.33207 -0.32484 -0.31589 -0.30581 -0.30170 -0.29928 -0.29427 -0.28381 -0.27798 -0.27109 -0.27094 -0.25898 -0.24841 -0.23617 -0.23562 -0.22152 -0.22127 -0.20225 -0.20012 -0.12796 -0.09650 -0.08036 -0.06529 -0.04574 -0.04562 -0.01720 -0.01466 0.01865 0.02072 0.04370 0.04467 0.04531 0.05510 0.09701 0.09816 0.09859 0.10583 0.11320 0.11769 0.11890 0.12382 0.12392 0.12737 0.12901 0.13369 0.13498 0.14428 0.14965 0.15600 0.16251 0.16689 0.17348 0.17658 0.18429 0.18745 0.19148 0.20202 0.20318 0.21072 0.21527 0.22116 0.22379 0.22667 0.22933 0.23327 0.23709 0.23779 0.25646 0.26028 0.26131 0.26719 0.26740 0.27226 0.27337 0.27524 0.28849 0.29946 0.30046 0.30164 0.30811 0.30991 0.31650 0.32045 0.33029 0.33197 0.33409 0.34334 0.34400 0.34586 0.34876 0.35827 0.36078 0.36207 0.36630 0.36890 0.37171 0.37716 0.37902 0.38187 0.38648 0.38730 0.38966 0.39351 0.39561 0.39758 0.39942 0.40905 0.41609 0.41650 0.42310 0.42332 0.42716 0.43842 0.44014 0.44022 0.44406 0.45362 0.45946 0.45948 0.46482 0.47075 0.48210 0.48491 0.50019 0.50042 0.50816 0.51889 0.52126 0.52894 0.54050 0.54909 0.54970 0.55831 0.56294 0.57754 0.57767 0.59058 0.59179 0.60003 0.60653 0.60755 0.61567 0.62973 0.63106 0.64013 0.64712 0.64903 0.65507 0.66340 0.67517 0.68013 0.68631 0.69191 0.70023 0.71817 0.73715 0.74210 0.74568 0.75179 0.77724 0.78296 0.78874 0.79112 0.79203 0.80510 0.80938 0.84383 0.84948 0.85878 0.90133 0.90418 0.90910 0.92258 0.92685 0.93144 0.93438 0.94663 0.94917 0.95467 0.96868 0.97490 0.97984 0.98504 0.99414 1.00296 1.00967 1.02642 1.03590 1.04020 1.04148 1.07390 1.08655 1.10507 1.11437 1.13985 1.15037 1.16809 1.17735 1.20601 1.20662 1.21134 1.22656 1.24085 1.24126 1.25479 1.26905 1.29878 1.33147 1.33581 1.36463 1.36930 1.44413 1.47317 1.48222 1.49092 1.58117 1.58818 1.73210 1.74374 22.23693 22.40915 22.44552 22.44809 22.47610 22.49257 22.54025 22.56065 22.56358 22.58525 22.59607 22.61800 22.63445 22.65856 22.68075 22.68195 22.70042 22.70091 22.71043 22.74172 22.75747 22.75971 22.76810 22.77061 22.80271 22.81102 41.45587 41.45993 41.54584 41.55056 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 O O C C C C C 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 -0.434671 -0.434680 -0.243486 -0.243504 -0.462240 -0.462241 0.259146 0.258945 -0.005614 -0.005635 0.193361 0.193392 0.203685 0.203705 0.124850 0.124863 -0.378334 -0.378295 0.410828 0.410834 -0.505048 -0.505085 -0.386640 -0.386681 -0.442777 -0.442767 -0.257318 -0.257363 -0.245822 -0.245820 0.296228 0.296241 0.270165 0.270180 0.244462 0.244464 0.272600 0.272641 0.244237 0.244234 0.231539 0.231542 0.378370 0.378368 0.232570 0.232568 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 28 29 30 O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C -0.056301 -0.056313 -0.243486 -0.243504 -0.166013 -0.166000 0.259146 0.258945 -0.005614 -0.005635 0.193361 0.193392 0.203685 0.203705 0.124850 0.124863 -0.108169 -0.108115 0.410828 0.410834 -0.260586 -0.260621 -0.114039 -0.114040 -0.198540 -0.198532 -0.025779 -0.025821 -0.013252 -0.013251 0.00000 -9.73886781e-05 -2.83699518e-04 -7.91474660e-01 4.69171155e+02 2.53010723e+01 3.68660825e+02 5.04813295e-03 1.70358354e-02 2.06977432e+02 -6.1947 0.0006 0.0007 0.0007 3.5872 4.2951 32.3297 36.7434 42.1380 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 32.3285 36.7413 42.1352 42.6811 56.3233 57.2436 86.3005 97.7499 105.3700 142.7234 156.0189 185.1507 192.0334 229.4181 232.8569 237.3024 251.5016 254.0858 299.6905 300.4641 313.5990 344.2280 395.9013 416.7103 429.3107 441.0151 478.5374 484.8480 490.3104 509.7440 521.1116 523.5387 530.5299 554.1309 571.8112 582.1006 590.1906 591.2794 617.3423 633.1818 654.0746 663.7467 669.8461 688.8622 697.9924 705.4954 707.5379 722.4498 755.6709 761.6420 770.6172 779.0061 788.4967 799.4583 831.4039 833.1274 869.7392 873.7826 880.5208 882.3889 884.9344 890.8895 916.0416 916.1395 946.7483 962.1897 962.6237 979.3561 979.5819 996.6722 998.2202 998.8097 1026.4203 1034.1071 1036.9767 1053.0604 1075.6833 1093.2247 1155.8283 1158.6177 1175.6931 1178.6409 1187.4159 1206.6205 1215.3289 1234.2818 1239.4771 1240.0757 1253.6104 1269.6307 1280.6272 1287.7440 1351.0007 1352.3139 1383.0109 1390.7320 1392.4271 1407.5404 1408.8162 1409.4199 1426.7566 1431.2119 1451.1910 1462.6974 1515.1382 1515.8734 1550.0139 1560.9738 1590.2869 1593.6499 1603.7038 1607.3766 1626.4010 1627.0591 1627.7917 1629.0142 3125.3037 3125.3113 3136.0700 3136.1194 3138.2507 3138.2727 3156.4903 3156.5691 3161.9042 3162.1830 3172.3160 3172.4200 3197.6889 3197.7462 3524.0090 3524.1452 6.6558 6.7284 12.0840 11.4642 6.1875 5.3972 4.7210 5.3028 6.1708 6.4227 4.8678 5.0222 5.5656 5.1520 5.9027 4.8220 7.1036 6.1496 5.4542 5.5606 6.7240 6.1853 4.8285 3.5761 3.5134 4.7175 5.1348 5.2557 3.8079 4.9765 5.8946 4.3516 3.7143 6.0565 3.6863 4.3084 1.2646 1.2717 4.6300 6.2822 6.2116 4.1013 5.3446 5.4578 4.5515 3.4806 6.2473 3.2799 3.1839 1.3213 1.7874 5.1011 3.4606 3.8805 1.5789 1.4401 5.2152 4.2722 2.0409 2.6385 2.4599 3.2198 1.6884 1.4981 4.2018 1.3446 1.3629 1.3937 1.4022 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