Gaussian 09 GINC-KIMIK2034 CBGUSER 000289506 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.21039999999977 0 1 AuxInfo=1/0/N:17,26,24,25,15,22,11,20,21,12,16,23,13,7,8,14,9,18,19,10,1,4,5,6,2,3/CRV:6.3,8.3,9.3,11.3,12.3,13.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:50O1OOO1O1OCCCCCCC3C3CC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s7;s8;s8;s1s10s12;s11;s13s15;s10;s2s4s9;s3s5s10;s13;s16;s20;s6s21s22;s2;s3;s6;s7;s8;s9;s11;s11;s12;s12;s15;s15;s17;s17;s17;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-366.inp" -scrdir="/scratch/" chk=000289506.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 000289506 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 17 17 17 20 20 21 21 22 22 24 24 24 25 25 25 26 26 26 14 18 24 19 25 18 19 23 26 8 9 11 27 12 13 28 10 18 29 14 17 19 15 30 31 14 32 33 16 20 16 34 35 21 36 37 38 22 39 23 40 23 41 42 43 44 45 46 47 48 49 50 1.204 1.3749 1.4542 1.3754 1.4545 1.2073 1.2078 1.3774 1.4479 1.5472 1.5473 1.5372 1.1234 1.5391 1.5114 1.1257 1.5482 1.5232 1.1316 1.5601 1.5298 1.5315 1.5324 1.1095 1.1059 1.5028 1.1152 1.1101 1.4122 1.4014 1.505 1.1107 1.1124 1.3975 1.1001 1.1005 1.0975 1.3964 1.0916 1.4064 1.0874 1.4005 1.0834 1.0955 1.0958 1.0937 1.0942 1.0949 1.0954 1.0936 1.0937 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 A93 A94 A95 A96 18 19 23 8 8 8 9 9 11 7 7 7 12 12 13 7 7 7 10 10 18 9 9 9 14 14 17 7 7 7 15 15 30 8 8 8 14 14 32 8 8 16 1 1 10 11 11 11 16 16 34 13 13 15 10 10 10 36 36 37 2 2 4 3 3 5 13 13 22 16 16 23 20 20 23 6 6 21 2 2 2 42 42 43 3 3 3 45 45 46 6 6 6 48 48 49 2 3 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 9 11 27 11 27 27 12 13 28 13 28 28 10 18 29 18 29 29 14 17 19 17 19 19 15 30 31 30 31 31 14 32 33 32 33 33 16 20 20 10 12 12 16 34 35 34 35 35 15 21 21 36 37 38 37 38 38 4 9 9 5 10 10 22 39 39 23 40 40 23 41 41 21 22 22 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.1032 116.5775 117.8737 112.1481 110.253 107.3325 112.1577 107.2177 107.4533 111.5138 111.3196 107.4091 109.7712 107.8497 108.8522 114.9918 109.5417 108.0917 111.5237 107.0718 105.0561 111.0451 111.6861 108.9298 109.4586 107.9465 107.6411 109.8679 110.5979 110.8889 109.1972 109.9821 106.2366 111.409 110.7419 110.3641 109.2523 110.0111 104.8599 122.0011 118.5813 119.4136 120.9344 123.9032 115.1518 113.5243 109.2976 109.9918 109.9943 108.3643 105.3456 122.0189 119.9126 118.0428 111.3712 111.2883 111.9775 105.3863 108.5007 108.0328 121.8693 111.2348 126.8911 121.8239 109.5801 128.5954 121.5997 119.5995 118.8008 119.2737 121.6785 119.0478 118.047 120.1254 121.8275 112.6625 125.5857 121.7514 110.6086 102.6622 108.2957 111.9085 110.8606 112.1661 109.6458 109.5436 102.4185 110.7276 112.2095 111.965 110.336 110.3425 101.7693 111.9756 110.9982 110.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 18 18 18 25 25 19 19 19 26 26 23 23 23 9 9 9 11 11 11 27 27 27 8 8 8 11 11 11 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 13 13 13 28 28 28 7 7 12 12 28 28 7 7 7 18 18 18 29 29 29 7 7 10 10 29 29 9 9 17 17 19 19 9 9 9 14 14 14 19 19 19 9 9 14 14 17 17 7 7 7 30 30 30 31 31 31 8 8 32 32 33 33 8 8 20 20 8 8 16 16 11 11 34 34 35 35 13 13 15 15 13 13 39 39 16 16 40 40 20 20 41 41 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 18 18 24 24 24 19 19 25 25 25 23 23 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 20 20 20 20 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 9 42 43 44 5 10 45 46 47 21 22 48 49 50 12 13 28 12 13 28 12 13 28 10 18 29 10 18 29 10 18 29 15 30 31 15 30 31 15 30 31 14 32 33 14 32 33 14 32 33 16 20 16 20 16 20 14 17 19 14 17 19 14 17 19 2 4 2 4 2 4 1 12 1 12 1 12 36 37 38 36 37 38 36 37 38 3 5 3 5 3 5 16 34 35 16 34 35 16 34 35 1 10 1 10 1 10 15 21 15 21 22 39 22 39 13 21 13 21 13 21 23 40 23 40 23 41 23 41 6 22 6 22 6 21 6 21 -0.8597 179.8863 -40.9794 -160.5211 80.6909 -1.7119 178.5577 61.0731 -60.6286 -179.6137 179.5858 -0.6407 62.4253 -61.8412 -179.697 -53.0704 -176.0371 64.892 72.6778 -50.2888 -169.3597 -170.5749 66.4584 -52.6125 48.7121 -77.7988 168.2516 -75.9895 157.4996 43.55 166.2851 39.7741 -74.1755 63.9213 -56.6972 -174.2875 -170.3359 69.0457 -48.5446 -52.7507 -173.3692 69.0405 55.8754 -65.9407 178.396 179.722 57.9059 -57.7574 -61.8217 176.3621 60.6988 20.4052 -160.3289 -103.5547 75.7112 138.6107 -42.1234 -44.8112 -167.2997 73.9386 80.678 -41.8106 -160.5723 -164.9145 72.597 -46.1647 67.1805 -112.0274 -61.2746 119.5176 -176.9253 3.8669 -133.0467 48.0906 -9.2771 171.8603 107.6131 -71.2496 66.3651 -176.3602 -55.3282 -57.0269 60.2478 -178.7202 -174.1095 -56.8348 64.1972 58.8109 -120.896 179.4834 -0.2235 -62.4536 117.8395 -45.3336 -168.5324 76.2687 76.1274 -47.0714 -162.2703 -167.6643 69.1369 -46.062 126.9153 -54.2601 -110.4092 68.4154 4.192 -176.9834 -2.9724 178.908 177.7676 -0.3519 -178.9132 1.0393 0.3721 -179.6754 15.6245 -166.2223 138.4404 -43.4063 -106.8819 71.2714 -0.0005 -179.9445 -178.194 1.8619 -0.0325 179.9112 -179.9855 -0.0417 -179.8655 0.3511 0.08 -179.7033 179.9122 -0.3336 -0.0305 179.7237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 17943 LenP2D= 55903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.21D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00334 0.00374 0.00391 0.00540 0.00673 0.00741 0.00913 0.00985 0.01058 0.01078 0.01287 0.01558 0.01670 0.01991 0.02011 0.02036 0.02054 0.02059 0.02072 0.02096 0.02105 0.02114 0.02392 0.03192 0.03452 0.03884 0.04083 0.04239 0.04438 0.04489 0.04533 0.04802 0.04974 0.05215 0.05320 0.05390 0.05598 0.05670 0.05746 0.05830 0.05947 0.06113 0.06618 0.07347 0.07827 0.08146 0.09084 0.09496 0.09503 0.09910 0.10161 0.10175 0.10530 0.10594 0.10619 0.10700 0.11414 0.12219 0.13917 0.15343 0.15895 0.15980 0.15997 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16016 0.16035 0.16072 0.16191 0.16422 0.16800 0.17584 0.19455 0.21032 0.22443 0.22594 0.23272 0.24006 0.24525 0.24700 0.24972 0.25004 0.25112 0.25230 0.25613 0.25653 0.25946 0.26517 0.26721 0.27463 0.27594 0.28083 0.28455 0.29241 0.29389 0.30168 0.30586 0.30716 0.31045 0.31247 0.31252 0.31619 0.32100 0.32302 0.32517 0.32525 0.32743 0.33020 0.33317 0.33656 0.33878 0.33927 0.33998 0.34147 0.34199 0.34203 0.34278 0.34343 0.34360 0.34394 0.34468 0.34725 0.35114 0.35733 0.37484 0.37792 0.38876 0.40140 0.41383 0.43908 0.45179 0.45424 0.47173 0.49419 0.50035 0.50710 0.81282 1.01135 1.02188 RFO step: Lambda=-2.26628876D-07. 1 2 0.00121818 0.00000099 0.00000084 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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-0.00302 3.08178 1.10598 -0.99631 -3.08866 3.13606 -0.00817 1.07684 -1.06286 -3.13483 -0.89174 -3.06023 1.14269 1.33807 -0.83041 -2.91068 -2.93089 1.18381 -0.89645 0.87494 -1.34025 2.95734 -1.33137 2.73662 0.75102 2.92708 0.71188 -1.27371 1.12298 -0.98449 -3.05167 -2.93247 1.24324 -0.82395 -0.90639 -3.01386 1.20214 0.91132 -1.18913 3.03202 3.09386 0.99341 -1.06862 -1.14163 3.04111 0.97907 0.31157 -2.84431 -1.86647 1.26083 2.38994 -0.76594 -0.82192 -2.98001 1.24700 1.37687 -0.78121 -2.83739 -2.91354 1.21155 -0.84462 1.29350 -1.82290 -0.94650 2.22030 -2.96598 0.20081 -2.28335 0.85513 -0.12148 3.01700 1.90661 -1.23810 1.19194 -3.03702 -0.92440 -0.95856 1.09566 -3.07490 -2.99908 -0.94486 1.16776 0.91815 -2.28292 3.01444 -0.18663 -1.18992 1.89220 -0.85175 -3.00098 1.25673 1.27231 -0.87691 -2.90239 -2.96230 1.17166 -0.85382 2.21938 -0.91904 -1.94678 1.19799 0.07987 -3.05855 -0.06282 3.11332 3.09297 -0.01407 -3.11781 0.02793 0.01004 -3.12740 0.33740 -2.83862 2.49153 -0.68449 -1.77241 1.33475 0.00705 -3.13798 -3.10073 0.03744 0.00136 -3.13978 3.13881 -0.00233 -3.13954 0.00456 0.00541 -3.13369 3.13564 -0.00870 -0.00642 3.13243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000019 0.006404 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.572406e-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 R52 1 2 2 3 3 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 17 17 17 20 20 21 21 22 22 24 24 24 25 25 25 26 26 26 14 18 24 19 25 18 19 23 26 8 9 11 27 12 13 28 10 18 29 14 17 19 15 30 31 14 32 33 16 20 16 34 35 21 36 37 38 22 39 23 40 23 41 42 43 44 45 46 47 48 49 50 1.2545 1.3976 1.4841 1.3948 1.4841 1.2515 1.2525 1.4057 1.4641 1.5535 1.5687 1.5503 1.1114 1.5667 1.5309 1.1063 1.5784 1.5282 1.1044 1.5583 1.5542 1.5433 1.543 1.1062 1.1066 1.5201 1.1073 1.103 1.4262 1.4148 1.5264 1.1066 1.1103 1.4115 1.102 1.1027 1.1027 1.4109 1.0977 1.4134 1.0958 1.417 1.0939 1.1027 1.0986 1.1028 1.1032 1.1025 1.0987 1.1077 1.1076 1.1 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A91 A92 A93 A94 A95 A96 18 19 23 8 8 8 9 9 11 7 7 7 12 12 13 7 7 7 10 10 18 9 9 9 14 14 17 7 7 7 15 15 30 8 8 8 14 14 32 8 8 16 1 1 10 11 11 11 16 16 34 13 13 15 10 10 10 36 36 37 2 2 4 3 3 5 13 13 22 16 16 23 20 20 23 6 6 21 2 2 2 42 42 43 3 3 3 45 45 46 6 6 6 48 48 49 2 3 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 9 11 27 11 27 27 12 13 28 13 28 28 10 18 29 18 29 29 14 17 19 17 19 19 15 30 31 30 31 31 14 32 33 32 33 33 16 20 20 10 12 12 16 34 35 34 35 35 15 21 21 36 37 38 37 38 38 4 9 9 5 10 10 22 39 39 23 40 40 23 41 41 21 22 22 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 116.2381 115.6661 117.4219 112.8471 110.5434 107.5113 113.098 106.2418 106.1159 111.4366 111.9066 108.1227 110.4454 106.3784 108.3183 114.4225 109.99 108.1174 111.8697 107.1901 104.6764 110.2343 111.3583 109.9595 110.9794 107.6628 106.5109 109.6538 110.8618 109.9652 109.2802 109.7771 107.2664 112.7592 109.6453 110.3911 107.9789 108.4858 107.4084 122.3377 119.1861 118.4708 121.2953 122.934 115.7705 112.9474 110.2494 108.8113 109.7366 108.6902 106.1619 121.2648 119.5298 119.1757 109.7487 110.5101 110.4246 106.9407 109.863 109.2883 122.6516 112.0471 125.2849 122.4903 111.0686 126.3504 122.3253 118.9327 118.7416 121.1945 120.6437 118.1615 118.6271 119.8423 121.5306 115.4255 124.7277 119.8467 110.0695 104.703 110.1162 111.2194 109.2392 111.4252 110.0747 110.1775 104.7324 109.1742 111.2373 111.3824 111.4095 111.3846 105.1398 109.5055 109.6388 109.6711 -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 = 0.0001|-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 = -0.0001|-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 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 24 24 18 18 18 25 25 19 19 19 26 26 23 23 23 9 9 9 11 11 11 27 27 27 8 8 8 11 11 11 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 13 13 13 28 28 28 7 7 12 12 28 28 7 7 7 18 18 18 29 29 29 7 7 10 10 29 29 9 9 17 17 19 19 9 9 9 14 14 14 19 19 19 9 9 14 14 17 17 7 7 7 30 30 30 31 31 31 8 8 32 32 33 33 8 8 20 20 8 8 16 16 11 11 34 34 35 35 13 13 15 15 13 13 39 39 16 16 40 40 20 20 41 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 18 18 24 24 24 19 19 25 25 25 23 23 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 20 20 20 20 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 9 42 43 44 5 10 45 46 47 21 22 48 49 50 12 13 28 12 13 28 12 13 28 10 18 29 10 18 29 10 18 29 15 30 31 15 30 31 15 30 31 14 32 33 14 32 33 14 32 33 16 20 16 20 16 20 14 17 19 14 17 19 14 17 19 2 4 2 4 2 4 1 12 1 12 1 12 36 37 38 36 37 38 36 37 38 3 5 3 5 3 5 16 34 35 16 34 35 16 34 35 1 10 1 10 1 10 15 21 15 21 22 39 22 39 13 21 13 21 13 21 23 40 23 40 23 41 23 41 6 22 6 22 6 21 6 -2.104 179.2993 -57.1469 -176.7673 63.3454 -0.1683 176.5702 63.4478 -57.0062 -176.8914 179.6923 -0.458 61.6951 -60.9 -179.6152 -51.1197 -175.3395 65.4478 76.6514 -47.5684 -166.7811 -167.9396 67.8406 -51.3721 50.1568 -76.7502 169.5034 -76.2615 156.8315 43.0852 167.7263 40.8193 -72.9271 64.3406 -56.4112 -174.8615 -168.0259 71.2223 -47.228 -51.939 -172.6907 68.859 52.2351 -68.108 173.7536 177.2747 56.9316 -61.2068 -65.391 174.2658 56.1274 17.876 -162.9851 -106.8959 72.243 136.9732 -43.8879 -47.0968 -170.7294 71.4518 78.8358 -44.7969 -162.6156 -166.9628 69.4046 -48.4142 74.2639 -104.2886 -54.0595 127.388 -169.802 11.6455 -130.8706 48.9717 -7.0183 172.824 109.1835 -70.9742 68.2798 -174.0201 -52.9797 -54.9283 62.7718 -176.1878 -171.8386 -54.1385 66.9019 52.6023 -130.8135 172.7221 -10.6937 -68.1807 108.4035 -48.8549 -172.0211 71.9325 72.85 -50.3162 -166.3626 -169.7667 67.0672 -48.9792 127.1958 -52.6437 -111.5095 68.6511 4.6035 -175.2359 -3.6803 178.3163 177.1749 -0.8286 -178.5867 1.6473 0.5857 -179.1803 19.4279 -162.5618 142.878 -39.1116 -101.4285 76.5819 0.4195 -179.7822 -177.626 2.1724 0.087 -179.8906 179.8534 -0.1243 -179.8777 0.2647 0.3191 -179.5385 179.642 -0.5145 -0.3808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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3.551532 2.143702 3.511081 2.837669 3.945824 2.644323 3.049169 4.724688 2.579050 4.233174 4.050548 4.341243 5.109665 5.222645 4.324577 5.627861 7.586247 0.000000 3.581031 2.407338 5.348616 3.982300 4.978936 6.223598 2.169439 1.106285 2.866353 3.430579 3.485203 2.157761 2.152214 2.817250 3.925359 3.373837 4.573220 2.933100 4.485175 2.712197 4.538797 4.086383 4.831931 3.470961 6.600529 6.939068 2.412391 0.000000 4.510384 3.314392 2.396479 2.540266 3.850710 8.630351 2.181344 3.526146 1.104424 2.177506 2.702101 3.959817 4.721968 3.497000 4.094012 4.942594 2.870380 2.100108 2.664316 5.995990 6.326203 7.191635 7.326083 4.538230 3.742986 9.757806 2.554355 3.881817 0.000000 4.702012 4.958598 3.021121 5.285875 2.760171 6.365553 2.201938 2.778142 2.956751 3.136090 1.106154 2.883607 3.152023 3.486161 2.175176 2.909825 4.607316 4.400825 2.585869 4.456345 4.107454 5.335100 5.181385 6.411868 3.587069 7.562964 3.077814 3.829351 3.132822 0.000000 5.703833 4.999129 2.999628 4.530477 3.948613 7.075189 2.190787 3.511282 2.755996 3.606333 1.106555 4.148859 3.969853 4.467651 2.181880 3.500500 4.829747 4.029147 3.276604 5.384139 4.692864 6.241860 5.944025 6.321044 3.637343 8.377971 2.534470 4.330379 2.393149 1.781757 0.000000 3.082553 4.448726 4.072376 5.737685 2.575618 6.283994 2.887521 2.201615 3.429003 2.907011 2.961458 1.107274 2.762615 2.139078 3.691058 3.408587 4.333705 4.551374 2.869116 3.533042 4.493729 4.607718 5.003990 5.849368 4.842465 7.138999 3.912652 3.079498 4.176591 2.289882 3.882300 0.000000 2.553189 3.949708 5.405326 5.823973 3.990340 6.350243 3.532192 2.208005 3.999551 3.532413 4.211790 1.102958 2.806590 2.142486 4.746455 4.008296 4.699937 4.588295 4.125691 2.940682 4.964408 4.167308 5.038922 5.097521 6.390055 6.903217 4.336343 2.468445 5.004982 3.861472 5.194343 1.781386 0.000000 6.895450 6.556367 5.128589 6.604277 5.116989 4.937712 3.493049 3.979924 4.773917 5.437981 2.187952 4.682458 3.401070 5.678709 1.106581 2.166866 6.904929 5.954759 5.004999 4.563089 2.703794 4.862746 4.089480 7.854838 5.389211 6.344892 3.701366 4.941403 4.800893 2.456260 2.571254 4.153928 5.419955 0.000000 6.879872 5.702058 5.371944 5.479367 5.798732 5.196403 2.855274 3.584084 4.206705 5.317100 2.172184 4.778967 3.158749 5.662531 1.110326 2.156156 6.685806 5.034105 5.330779 4.366129 2.937691 4.819583 4.228633 6.818293 5.990753 6.541894 2.523540 4.262060 4.232643 3.076277 2.435112 4.649653 5.541543 1.772385 0.000000 2.711145 2.632673 3.972126 3.345055 4.329079 10.335728 4.281341 4.567723 2.892289 2.188021 5.324849 4.165726 6.095301 2.762479 6.703449 6.963818 1.101999 2.659160 3.449280 6.893119 8.342566 8.292140 8.934452 3.419129 5.339693 11.149407 4.857288 4.404782 3.362714 5.294441 5.475864 4.784595 4.755060 7.487924 7.074550 0.000000 2.744116 4.124229 3.262937 4.753401 3.261287 10.643001 4.830290 5.120975 3.546123 2.198304 5.441217 4.295575 6.548142 2.837459 6.913681 7.274655 1.102717 3.991444 2.669471 7.406897 8.621223 8.742766 9.281685 5.119765 4.332489 11.504961 5.661327 5.291371 3.825525 5.079152 5.547471 4.547128 4.921832 7.487739 7.478088 1.771597 0.000000 3.890422 3.778481 2.675706 3.489825 3.858639 10.671074 4.301418 5.084533 2.778333 2.197199 4.923308 4.782481 6.532137 3.524233 6.434992 7.070990 1.102695 3.090948 2.776815 7.592101 8.474212 8.923332 9.309408 4.730274 3.945858 11.664826 4.896566 5.234466 2.629369 4.872164 4.735735 5.070334 5.632942 7.056627 6.768114 1.804467 1.798677 0.000000 4.845273 4.748592 7.258928 6.494094 6.231806 4.655354 4.202086 2.718660 5.235882 5.473168 4.943927 3.127146 2.170061 4.371599 4.738985 3.434795 6.705342 5.466151 6.197748 1.097682 3.894127 2.164448 3.423362 5.515385 8.275513 4.955687 4.441139 2.536870 6.217410 5.034503 6.002055 3.711481 2.583780 5.515473 5.237570 6.569817 7.180710 7.510158 0.000000 8.051833 7.629717 7.437405 8.072614 7.004952 2.552236 4.957169 4.770454 6.491287 7.187328 4.216819 5.618068 3.451606 6.970817 2.742352 2.184009 8.719495 7.378102 7.035706 3.892033 1.095820 3.430198 2.158822 8.736854 7.808789 4.013012 4.925109 5.493867 6.797214 4.492141 4.880154 5.257695 5.940735 2.533618 2.991132 9.103087 9.305868 9.057709 4.989656 0.000000 7.172530 7.113038 9.063644 8.600821 7.949672 2.798799 5.979096 4.714348 7.298380 7.643354 6.263585 5.202488 3.457124 6.627543 5.468780 3.943479 9.004215 7.668574 8.089634 2.173257 3.450768 1.093879 2.196765 7.832777 9.858093 2.595765 6.062051 4.784015 8.144247 6.356307 7.311929 5.398240 4.694448 5.939780 5.888082 8.974470 9.460303 9.748676 2.483061 4.343703 0.000000 4.686206 2.131127 6.449322 2.701628 7.007140 10.530067 5.061971 5.191019 4.135114 4.538835 6.531255 5.541030 6.524319 4.713339 7.511184 7.527575 4.132883 2.718068 6.045319 7.040562 8.785481 8.377250 9.169998 1.102736 7.925805 11.180993 4.991044 4.418730 4.693313 6.954295 6.746112 6.503799 5.884492 8.534746 7.512375 3.169885 4.939304 4.422827 6.557577 9.620641 8.905519 0.000000 4.159400 2.058387 7.006907 3.805584 7.012577 9.519880 4.978991 4.560689 4.483560 4.747599 6.512096 4.848773 5.720992 4.327455 7.282690 6.933764 4.738975 3.320971 6.279072 5.906530 8.061696 7.202492 8.189288 1.098576 8.469281 9.985338 4.980517 3.591269 5.348295 6.854645 7.008514 5.930141 4.877473 8.332905 7.399782 3.813509 5.408771 5.363036 5.228671 9.013710 7.570055 1.816545 0.000000 5.250682 2.131753 6.911782 2.759553 7.397563 9.303407 4.556490 4.562950 4.170142 5.001550 6.078892 5.349978 5.619088 5.009545 6.731802 6.587168 5.129994 2.763279 6.473271 6.022229 7.712540 7.241613 8.009331 1.102786 8.380278 9.911767 4.180695 3.634575 4.815850 6.689463 6.405251 6.350068 5.637671 7.820796 6.585089 4.356575 6.046608 5.452295 5.604200 8.547038 7.740218 1.798220 1.818815 0.000000 6.072469 6.851678 2.131560 6.617528 2.750863 9.096066 4.727980 5.611172 4.541299 4.183323 3.713772 5.266969 6.215782 5.123662 4.812012 5.878478 4.961043 6.002896 2.752274 7.478061 6.905061 8.324262 8.060135 8.268909 1.103213 10.344134 5.526932 6.539995 4.089858 3.073176 3.304917 4.549537 6.239960 4.602230 5.460917 6.006905 5.071460 4.784459 7.969049 7.005310 9.321560 8.456337 8.831812 8.711007 0.000000 5.762973 6.981027 2.132286 6.837387 2.667515 10.485217 5.582407 6.356755 4.933431 4.119860 4.969296 5.704840 7.242068 5.112135 6.278699 7.195050 4.371317 6.230220 2.706997 8.421448 8.323781 9.417242 9.363845 8.315399 1.102462 11.640552 6.465685 7.141802 4.527136 4.287985 4.628585 5.119336 6.605047 6.232705 6.940054 5.473052 4.160236 4.150071 8.713695 8.563537 10.346664 8.320462 8.825556 8.935431 1.797620 0.000000 6.628763 6.995018 2.058843 6.276761 3.788864 10.542552 5.360563 6.502666 4.726160 4.478780 4.645295 6.280324 7.351892 5.780750 5.902451 7.103026 4.757782 5.949839 3.314002 8.677774 8.244869 9.647756 9.444648 8.266871 1.098655 11.814958 6.000413 7.259980 3.964638 4.320029 3.932112 5.800918 7.315651 5.854034 6.307056 5.799699 4.923198 4.199234 9.084555 8.355807 10.660635 8.229645 8.966583 8.708672 1.817197 1.818150 0.000000 9.473723 9.092465 10.816377 10.269886 9.882063 2.134166 7.650205 6.650856 9.113916 9.666963 7.697726 7.358426 5.216277 8.819939 6.532081 5.149564 11.088289 9.488568 10.003610 4.233069 4.095428 2.879465 2.780227 9.742692 11.491597 1.107737 7.520015 6.769817 9.821152 7.919463 8.628387 7.430598 6.989250 6.792600 6.711172 11.100287 11.617880 11.729334 4.755075 4.513650 2.386962 10.826356 9.572280 9.458213 10.829461 12.082488 12.205532 0.000000 9.076075 9.323533 10.483041 10.666064 9.231821 2.133790 7.724678 6.625412 9.145663 9.431359 7.597633 6.976914 5.201653 8.476587 6.537667 5.139731 10.883305 9.735758 9.573123 4.221995 4.088269 2.874092 2.774165 10.150098 11.013989 1.107647 7.849161 6.933127 9.873534 7.564508 8.587172 6.852528 6.523813 6.630157 6.991148 11.003446 11.260821 11.590187 4.746372 4.510111 2.391095 11.206894 9.928066 10.053388 10.290047 11.480499 11.825013 1.809236 0.000000 10.480400 10.364448 11.365118 11.425901 10.361313 2.048091 8.520423 7.647504 10.037430 10.527702 8.250396 8.240023 6.133760 9.752753 6.957631 5.732105 12.022518 10.623179 10.617873 5.365117 4.431141 3.963289 3.329883 11.165794 11.830090 1.099960 8.472293 7.979655 10.644913 8.362291 9.122127 8.079610 7.945912 6.929999 7.200565 12.175791 12.493769 12.622563 6.052015 4.480305 3.689605 12.223815 11.057569 10.925543 11.037657 12.405769 12.539017 1.804445 1.804729 0.000000 0.3255243 0.1242020 0.1092512 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= 293 293 293 293 293 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 17801 LenP2D= 55350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.35D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1225.79190018267 -1225.73225294104 0.059647241629 -1226.12296546194 -0.390712520898 -1226.10601911648 0.016946345454 -1226.26174439124 -0.155725274759 -1226.29739506185 -0.035650670606 -1226.29868628571 -0.001291223865 -1226.29892425897 -0.000237973252 -1226.29894350355 -0.000019244582 -1226.29918329915 -0.000239795601 -1226.29918932286 -0.000006023707 -1226.29918500071 0.000004322141 -1226.29919089153 -0.000005890812 -1226.29919106699 -0.000000175460 -1226.29919107234 -0.000000005357 -1226.29919107256 -0.000000000216 -1226.29919107266 -0.000000000096 -1226.29919107265 0.000000000009 -1226.29919107 18 1.221858912496e+03 -7.879172397350e+03 2.924001355823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. 6.94593307e-01 -2.18095311e-03 5.67494841e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030022475 0.037167546 -0.062440019 0.007947370 -0.005475845 -0.016659383 -0.008480966 0.011418075 0.011194120 -0.035522895 0.017566867 0.056254580 0.028531668 -0.038441826 -0.049688449 0.011099932 -0.006081344 0.003665281 0.002823720 0.003917072 0.004513360 0.000925919 0.012591869 0.008104171 -0.008645789 -0.004336446 0.023178026 0.001498974 0.001680803 -0.008752413 -0.001113934 -0.005794073 -0.000756027 0.009498435 -0.005680326 -0.011896821 -0.004182079 0.004186825 0.000164375 0.022816062 -0.036019599 0.052662644 -0.002831712 -0.009878846 0.009070463 0.000539660 -0.004298884 0.002646027 -0.013307808 0.003786541 -0.002355138 0.023623649 -0.026351791 -0.037448528 -0.018722898 0.035003000 0.035247790 -0.001655204 0.003509840 -0.003127045 -0.003344275 0.006350575 -0.005668800 0.003258968 0.002594151 -0.002941342 -0.001393044 -0.009604061 0.008753365 0.000766529 0.005104352 -0.006979979 -0.004809594 -0.001558689 0.005147980 0.004919519 -0.010132874 0.007884533 -0.002038484 -0.004663503 -0.005021923 0.002274455 -0.012643635 -0.001773852 0.006127509 0.009879132 -0.010042669 0.001584938 0.001776808 0.002282092 -0.000484511 0.001063891 0.001466304 -0.002691489 0.004338230 0.002684817 -0.003979162 0.001260017 0.002503752 0.000608058 0.002088528 0.000027174 -0.002055317 0.000214937 -0.000855992 0.002294629 0.001974833 0.000201457 0.000419217 -0.001791634 -0.001927437 -0.000212496 -0.001753910 0.003567759 -0.002321168 0.002825579 -0.001640280 0.002311975 -0.003207250 0.002441233 0.004970729 0.003658538 -0.003626488 -0.003402518 0.002611406 0.002049700 0.000028144 0.006919981 0.000147496 0.001850863 0.006365889 0.003880630 0.003553399 -0.005863442 0.000217315 -0.001632035 -0.005066496 -0.003231362 -0.001372471 -0.006557510 0.001259335 0.002712290 0.009041297 -0.001044566 0.001496366 0.002135475 -0.009012141 0.005739344 0.004169925 -0.004325129 0.062440019 0.014172330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1226.32056567430 -1226.32059788644 -0.000032212138 -1226.32059680513 0.000001081309 -1226.32059812564 -0.000001320503 -1226.32059818432 -0.000000058680 -1226.32059819386 -0.000000009546 -1226.32059819553 -0.000000001665 -1226.32059819563 -0.000000000106 -1226.32059819571 -0.000000000080 -1226.32059820 9 1.220468533197e+03 -7.809999063206e+03 2.890276950734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820845 -18.816103 -18.790417 -18.773389 -18.767758 -18.755218 -10.042192 -10.034519 -9.989078 -9.961438 -9.961146 -9.956331 -9.950478 -9.947812 -9.935133 -9.921383 -9.915063 -9.914201 -9.906316 -9.904619 -9.904306 -9.904272 -9.902910 -9.899351 -9.896882 -9.892964 -1.022787 -1.015872 -0.965573 -0.952741 -0.943231 -0.937427 -0.797367 -0.775843 -0.739803 -0.714749 -0.698144 -0.680319 -0.674310 -0.664350 -0.647923 -0.638978 -0.612639 -0.590797 -0.569519 -0.544767 -0.541450 -0.531667 -0.513879 -0.496873 -0.481154 -0.471610 -0.458773 -0.448787 -0.438856 -0.433507 -0.431373 -0.424786 -0.420905 -0.414700 -0.411566 -0.408091 -0.403882 -0.396210 -0.394621 -0.388655 -0.381855 -0.379303 -0.374151 -0.369263 -0.366446 -0.357740 -0.351623 -0.350180 -0.339759 -0.336257 -0.333823 -0.330844 -0.324532 -0.322446 -0.316658 -0.315629 -0.309541 -0.304554 -0.284436 -0.281697 -0.279947 -0.273425 -0.267386 -0.266478 -0.261682 -0.243092 -0.228869 -0.217939 -0.200463 -0.186115 -0.068322 -0.064065 -0.049341 -0.038383 -0.022150 0.026456 0.035812 0.044661 0.062704 0.074736 0.081053 0.090144 0.092286 0.095465 0.100783 0.106067 0.111625 0.119171 0.123578 0.129574 0.133955 0.136720 0.141652 0.143057 0.148418 0.149910 0.153748 0.153855 0.155698 0.161606 0.164551 0.168263 0.169448 0.170909 0.174954 0.180092 0.186467 0.193092 0.194223 0.196244 0.201122 0.206520 0.208398 0.210364 0.214000 0.225408 0.231311 0.238626 0.239504 0.244891 0.246627 0.256340 0.259660 0.261331 0.263520 0.269860 0.279758 0.284581 0.287015 0.291638 0.298392 0.301328 0.307005 0.310514 0.311556 0.318714 0.321594 0.324029 0.329860 0.333531 0.345861 0.352514 0.358785 0.366267 0.378356 0.384153 0.387651 0.395276 0.402573 0.407709 0.411462 0.419699 0.426417 0.431012 0.433646 0.440898 0.442795 0.449126 0.457568 0.460035 0.469693 0.479774 0.486780 0.495245 0.503458 0.508425 0.517387 0.519872 0.527294 0.531687 0.549317 0.552169 0.558084 0.564851 0.580693 0.588976 0.596245 0.609592 0.625783 0.629738 0.648302 0.655103 0.683737 0.701285 0.703440 0.722250 0.731742 0.740056 0.747545 0.758595 0.769214 0.779596 0.788480 0.792819 0.806522 0.814234 0.828573 0.836862 0.839371 0.845224 0.860344 0.863640 0.872992 0.882410 0.902893 0.916436 0.935422 0.949178 0.957633 0.960901 0.969340 0.985680 0.987761 0.997867 1.021593 1.027338 1.027697 1.031973 1.044354 1.047522 1.051265 1.066308 1.078124 1.089587 1.092456 1.102425 1.109254 1.110790 1.128734 1.136047 1.148357 1.160205 1.177128 1.189540 1.199305 1.202011 1.225005 1.234216 1.256878 1.276224 1.300819 1.330464 1.339508 1.369518 1.377822 1.426575 1.454903 1.496644 1.546690 1.559842 1.699876 1.710914 1.731075 1.764316 1.793815 1.799944 22.315953 22.414027 22.481962 22.500203 22.505381 22.513022 22.524956 22.556343 22.581821 22.609421 22.628871 22.647430 22.672649 22.678800 22.706460 22.715340 22.728580 22.735837 22.764368 22.806572 41.512892 41.519080 41.543032 41.559474 41.563519 41.577383 29.115539 29.115616 29.116524 29.116291 29.116714 29.116450 15.955578 15.955382 15.955521 15.956637 15.958317 15.958401 15.958349 15.956288 15.955498 15.957589 15.956663 15.954505 15.953541 15.954268 15.954160 15.956509 15.956548 15.954156 15.952909 15.955569 2.482434 2.488385 2.538522 2.640268 2.827013 2.826761 1.397609 1.502656 1.477569 1.442864 1.619936 1.621647 1.620843 1.644494 1.589221 1.542561 1.598127 1.507291 1.446478 1.566173 1.418953 1.647653 1.856790 1.495207 1.538361 1.356488 1.451021 1.229939 1.260368 1.393201 1.369762 1.439333 1.602960 1.880897 1.163688 1.785111 1.397378 1.410336 1.318329 1.297840 1.439748 1.318856 1.448602 1.465893 1.307989 1.465404 1.315027 1.479519 1.398700 1.357518 1.433923 1.387745 1.539670 1.435038 1.729530 1.995090 1.650092 1.573097 1.615460 1.899644 1.712738 1.867400 2.102816 1.854039 1.893587 2.419445 2.425609 1.182733 2.224813 1.786551 2.159735 2.309775 2.329927 1.365152 1.660022 1.897502 1.953174 1.893977 1.247336 1.333342 1.228281 1.374878 1.308969 1.209501 1.353689 1.313088 1.259694 1.451982 1.264129 1.488212 1.425338 1.558265 1.880035 1.330652 1.284061 1.261568 1.697255 1.261220 1.438173 1.377273 1.282660 1.185122 1.296648 1.470075 1.398213 1.413858 1.534001 1.505616 1.796248 1.387296 1.600401 1.435896 1.730052 1.979542 1.579232 1.714017 1.128813 1.438814 1.506475 1.582496 1.540418 1.517394 1.669459 1.644741 1.686421 1.796913 1.872913 1.771821 1.725472 1.383461 2.000971 1.825868 1.851710 1.560826 1.653454 1.771237 2.027586 1.800254 1.616669 1.901851 1.833466 1.612852 1.840087 2.069212 2.056920 2.019399 1.755106 2.074804 2.018511 2.229429 1.898231 1.943502 1.896605 1.881255 2.081570 2.164799 1.939706 2.387204 2.103735 2.100713 2.203877 2.490097 2.347598 2.332906 2.166376 2.751883 2.247127 2.444966 1.861267 2.128683 2.240377 2.269352 2.017980 2.124024 2.441352 2.021496 1.958256 2.419590 2.401205 3.161696 2.279424 2.280436 2.403915 2.314696 2.140709 2.505837 2.461776 2.252285 2.501930 2.518676 2.429162 2.517785 2.580036 2.701669 2.549191 2.474590 2.475000 2.709516 2.779299 2.699157 2.773425 2.697853 2.718552 2.672233 2.872351 2.790359 2.835830 2.690329 2.714538 2.710436 2.788143 2.856561 2.848031 2.887628 2.869249 2.720786 2.765939 2.788736 2.597342 2.582343 2.684343 2.817570 2.802107 2.799956 2.726128 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0.89553 0.85530 0.84763 -0.11812 -0.00943 -0.00440 1.17469 0.81368 0.79263 0.37395 0.92015 0.69354 0.81312 0.06902 0.11712 0.07029 1.17424 0.81413 0.71957 0.67837 0.86521 0.91335 0.90044 0.11812 0.22293 0.18494 1.17439 0.81381 0.75184 0.43332 0.91327 0.84065 0.82654 -0.13897 0.01392 0.03885 1.17422 0.81424 0.72302 0.74045 0.84112 0.93176 0.94335 0.14100 0.22447 0.21825 1.17466 0.81368 0.80256 0.30175 0.73752 0.88819 0.79873 0.17017 0.04519 0.09115 1.17466 0.81372 0.80177 0.27915 0.73300 0.90973 0.78146 0.17498 0.05732 0.09798 1.17437 0.81396 0.74882 0.56724 0.91622 0.86308 0.83799 0.07222 0.21709 0.20850 1.17430 0.81398 0.74295 0.58712 0.91591 0.87435 0.85288 0.11721 0.24056 0.23466 1.17430 0.81409 0.74278 0.54994 0.92555 0.86202 0.85333 0.08974 0.17002 0.21411 1.17447 0.81398 0.77475 0.32910 0.76983 0.88218 0.87705 -0.04999 0.03474 0.07348 1.17437 0.81430 0.75182 0.67381 0.97175 0.67510 0.98139 0.19616 0.06587 0.19545 1.17437 0.81430 0.75160 0.67828 0.97449 0.66862 0.98547 0.19738 0.05674 0.20256 1.17435 0.81432 0.74825 0.68585 0.83391 0.91197 0.88904 0.15150 0.17191 0.15504 0.51487 0.25370 0.51411 0.22304 0.50823 0.19317 0.51717 0.24198 0.51415 0.26963 0.50524 0.21582 0.51084 0.23525 0.51321 0.25770 0.51111 0.26134 0.50887 0.24103 0.50824 0.24829 0.50892 0.25569 0.51688 0.24700 0.51239 0.23102 0.51574 0.24344 0.50949 0.24620 0.51224 0.24808 0.51003 0.24810 0.50991 0.24912 0.50914 0.24120 0.51269 0.25057 0.51190 0.26871 0.51178 0.26733 0.51314 0.24257 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.175703 -0.278118 -0.276351 -0.218546 -0.212742 -0.268387 -0.116902 -0.255894 -0.306528 0.124234 -0.483699 -0.632405 0.346467 0.161818 -0.591303 0.332395 -0.751877 0.176386 0.176225 -0.419487 -0.553905 -0.395875 0.320419 -0.500033 -0.503808 -0.536125 0.231428 0.262855 0.298598 0.240854 0.216214 0.278935 0.253910 0.229091 0.227551 0.250099 0.243475 0.235391 0.236114 0.256593 0.240819 0.244313 0.239688 0.241879 0.240963 0.249664 0.236742 0.219390 0.220887 0.244292 0.00000 6.92825918e-01 -5.06189192e-02 6.26813054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7610 -0.1287 1.5932 2.3782 -137.0356 -134.6062 -169.5528 14.1057 -10.5763 -9.8114 10.0292 12.4587 -22.4879 14.1057 -10.5763 -9.8114 120.1253 16.9279 15.4732 -53.8305 -0.3532 -64.2765 57.4919 -25.0075 15.7915 9.4782 -7802.6323 -2346.3732 -1530.5225 493.4608 -293.2310 150.4088 -45.1439 4.0718 -7.9545 -1859.9371 -1881.2875 -760.9074 -79.2998 -12.8480 120.2092 0 -1226.3205982 6.746E-9 3.556E-5 7.4564807,9.2627352,-16.7192159,10.487208,-7.8632364,-7.2945021 C01 [X(C20H24O6)] 0.6928259 -0.0506189 0.6268131 @ 0.000006703 0.000030888 -0.000036166 0.000034191 0.000014549 0.000005454 -0.000012231 0.000029275 0.000014805 0.000061936 0.000017933 -0.000101825 -0.000015492 0.000070931 0.000060077 0.000023280 0.000004003 -0.000010820 -0.000055850 -0.000030160 -0.000032965 0.000028628 0.000009681 -0.000002700 0.000136147 0.000097648 0.000111036 0.000047754 -0.000099934 -0.000147218 -0.000000621 0.000012133 0.000028945 -0.000048541 0.000008289 -0.000037795 -0.000004140 -0.000052536 0.000025326 -0.000025203 -0.000050309 0.000107974 0.000001188 0.000003652 0.000017801 -0.000051368 0.000052750 -0.000034928 -0.000014323 -0.000017217 0.000020760 -0.000140184 -0.000000811 0.000099668 0.000007616 0.000000500 -0.000039573 0.000021916 0.000011047 -0.000017955 0.000068836 -0.000019682 0.000008105 0.000001121 0.000014703 -0.000011970 -0.000034585 -0.000020670 0.000008740 -0.000021131 -0.000015756 0.000033628 0.000019159 0.000008606 0.000004536 -0.000029279 -0.000002992 -0.000010546 0.000006736 -0.000002818 0.000008184 0.000016471 -0.000029127 -0.000007676 0.000013937 -0.000011109 -0.000013234 -0.000012821 -0.000005360 -0.000012523 0.000005384 -0.000010015 -0.000014746 0.000013945 0.000008245 0.000003073 -0.000003597 -0.000004383 -0.000006772 -0.000004985 -0.000006776 -0.000010709 0.000013864 -0.000018360 0.000001558 -0.000018064 0.000006743 0.000001011 -0.000014475 0.000012613 0.000006582 -0.000006490 0.000006737 0.000009867 -0.000005871 -0.000000359 -0.000008373 -0.000005185 -0.000000670 -0.000005826 0.000000411 -0.000007824 -0.000012069 0.000003535 0.000012741 0.000007287 0.000007812 -0.000022069 0.000006483 0.000002163 0.000010465 0.000009884 -0.000004762 -0.000001079 -0.000005017 -0.000010649 0.000002438 0.000004002 -0.000001184 0.000005473 0.000004318 0.000001680 -0.000004132 -0.000007241 -0.000001533 -0.000007793 -0.000011241 -0.000001845 -0.000010104 -0.000009219 336.21039999999977 AuxInfo=1/0/N:17,26,24,25,15,22,11,20,21,12,16,23,13,7,8,14,9,18,19,10,1,4,5,6,2,3/CRV:6.3,8.3,9.3,11.3,12.3,13.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:50O1OOO1O1OCCCCCCC3C3CC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s7;s8;s8;s1s10s12;s11;s13s15;s10;s2s4s9;s3s5s10;s13;s16;s20;s6s21s22;s2;s3;s6;s7;s8;s9;s11;s11;s12;s12;s15;s15;s17;s17;s17;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000289506 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:17,26,24,25,15,22,11,20,21,12,16,23,13,7,8,14,9,18,19,10,1,4,5,6,2,3/CRV:6.3,8.3,9.3,11.3,12.3,13.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:50O1OOO1O1OCCCCCCC3C3CC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s7;s8;s8;s1s10s12;s11;s13s15;s10;s2s4s9;s3s5s10;s13;s16;s20;s6s21s22;s2;s3;s6;s7;s8;s9;s11;s11;s12;s12;s15;s15;s17;s17;s17;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10410.inp" -scrdir="/scratch/" chk=000289506-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 000289506 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000257 0.000051 0.027020 0.008719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.482105e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2472.9329322587 308 720 308 96 96 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:17,26,24,25,15,22,11,20,21,12,16,23,13,7,8,14,9,18,19,10,1,4,5,6,2,3/CRV:6.3,8.3,9.3,11.3,12.3,13.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:50O1OOO1O1OCCCCCCC3C3CC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s7;s8;s8;s1s10s12;s11;s13s15;s10;s2s4s9;s3s5s10;s13;s16;s20;s6s21s22;s2;s3;s6;s7;s8;s9;s11;s11;s12;s12;s15;s15;s17;s17;s17;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.284910 0.000000 4.638723 5.054029 0.000000 5.099299 2.325324 4.757344 0.000000 3.540148 5.301462 2.321836 5.967149 0.000000 8.815625 8.597532 9.367480 9.532453 8.507341 0.000000 4.183791 3.085324 3.671918 3.424958 3.957496 6.534046 0.000000 3.594546 3.074660 4.670051 4.321802 4.180078 5.779188 1.553520 0.000000 3.607611 2.427406 2.867772 2.472124 3.626669 8.068833 1.568749 2.601328 0.000000 2.456210 2.927475 2.423815 3.614868 2.498388 8.614138 2.645737 3.075175 1.578411 0.000000 5.080681 4.588635 3.368239 4.634292 3.660918 6.209539 1.550337 2.550946 2.602454 3.336479 0.000000 2.440834 3.490460 4.367054 5.058902 3.193553 6.470352 2.578192 1.566714 3.008552 2.607416 3.222796 0.000000 4.868943 4.468553 5.727847 5.580566 5.065144 4.248665 2.555706 1.530877 3.959042 4.488236 2.909389 2.544367 0.000000 1.254471 2.918129 3.751118 4.471933 2.808562 7.971244 2.997548 2.570554 2.573159 1.558321 3.826515 1.520052 3.908022 0.000000 6.192458 5.543757 4.857953 5.655280 4.923001 4.912497 2.528510 3.038472 3.937464 4.767788 1.542957 3.985758 2.573673 4.972475 0.000000 5.962097 5.487852 5.794821 6.135945 5.350716 3.699610 2.912025 2.591042 4.456313 5.133487 2.558752 3.564689 1.426221 4.869359 1.526423 0.000000 2.796456 3.237795 2.941946 3.660337 3.409668 10.128506 4.002220 4.466710 2.587249 1.554214 4.765907 3.952951 5.947955 2.564805 6.237148 6.653231 0.000000 3.937711 1.397625 4.166760 1.251529 4.973169 8.731989 2.536841 3.229439 1.528221 2.573690 3.892115 3.828480 4.611854 3.250268 4.990551 5.314313 2.925295 0.000000 3.394173 4.432286 1.394788 4.800319 1.252485 8.680874 3.226449 3.796854 2.556609 1.543308 3.167288 3.153774 4.912701 2.503911 4.632040 5.228001 2.482086 3.898104 0.000000 5.311477 5.105417 6.990465 6.549057 6.057434 3.755522 3.853592 2.541179 5.128422 5.509721 4.317334 3.199522 1.414793 4.608643 3.854779 2.441223 6.885017 5.562378 6.038330 0.000000 7.161660 6.777221 7.082813 7.456984 6.504468 2.383251 4.315825 3.873673 5.866435 6.510216 3.848281 4.730891 2.451705 6.136979 2.534350 1.411498 8.040153 6.675151 6.521973 2.796463 0.000000 6.640308 6.480257 8.103450 7.808863 7.111794 2.500728 5.015836 3.859415 6.404551 6.823128 5.204982 4.479338 2.475253 5.945036 4.375133 2.849803 8.242834 6.884085 7.201599 1.410861 2.449338 0.000000 7.461540 7.209626 8.135155 8.205699 7.299526 1.405735 5.195171 4.376634 6.710364 7.247722 5.006046 5.111589 2.846710 6.599811 3.846653 2.461030 8.749031 7.362123 7.403134 2.431917 1.413406 1.417034 0.000000 4.330178 1.484076 6.389945 2.743383 6.729589 9.511995 4.430142 4.351558 3.801627 4.318028 5.961847 4.829992 5.593135 4.253187 6.799094 6.658821 4.287337 2.447415 5.846030 6.016793 7.861615 7.331759 8.164426 0.000000 5.781919 6.519568 1.484085 6.166900 2.724914 9.860957 4.834252 5.792042 4.282911 3.798641 4.119343 5.394958 6.632107 4.940195 5.420143 6.471648 4.261522 5.629395 2.437431 7.900108 7.617550 8.876852 8.741670 7.871381 0.000000 9.435632 9.325614 10.530297 10.477520 9.500609 1.464087 7.605124 6.647459 9.094779 9.559346 7.451536 7.230874 5.155091 8.735933 6.247171 4.911726 11.032977 9.641763 9.728159 4.299555 3.722267 2.890425 2.452617 10.119355 11.079259 0.000000 5.051600 3.223446 4.472971 3.147709 5.040431 6.507676 1.111444 2.165136 2.161390 3.551532 2.143703 3.511080 2.837668 3.945823 2.644323 3.049169 4.724688 2.579049 4.233173 4.050548 4.341243 5.109664 5.222646 4.324577 5.627860 7.586247 0.000000 3.581031 2.407338 5.348617 3.982300 4.978937 6.223598 2.169439 1.106285 2.866353 3.430580 3.485204 2.157762 2.152214 2.817250 3.925359 3.373837 4.573221 2.933100 4.485175 2.712197 4.538797 4.086382 4.831931 3.470961 6.600530 6.939068 2.412391 0.000000 4.510384 3.314392 2.396479 2.540267 3.850710 8.630351 2.181344 3.526146 1.104424 2.177506 2.702101 3.959817 4.721967 3.496999 4.094012 4.942594 2.870380 2.100108 2.664315 5.995990 6.326203 7.191634 7.326083 4.538231 3.742985 9.757806 2.554355 3.881817 0.000000 4.702012 4.958598 3.021122 5.285876 2.760171 6.365553 2.201938 2.778142 2.956751 3.136091 1.106154 2.883607 3.152024 3.486161 2.175176 2.909825 4.607316 4.400825 2.585869 4.456346 4.107454 5.335100 5.181386 6.411868 3.587069 7.562964 3.077814 3.829352 3.132821 0.000000 5.703833 4.999130 2.999628 4.530478 3.948614 7.075189 2.190787 3.511282 2.755996 3.606333 1.106555 4.148858 3.969853 4.467651 2.181880 3.500500 4.829747 4.029147 3.276603 5.384139 4.692864 6.241860 5.944025 6.321045 3.637343 8.377970 2.534471 4.330380 2.393149 1.781756 0.000000 3.082553 4.448727 4.072377 5.737685 2.575618 6.283994 2.887521 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4.366129 2.937691 4.819582 4.228633 6.818293 5.990754 6.541893 2.523541 4.262060 4.232643 3.076277 2.435113 4.649653 5.541543 1.772386 0.000000 2.711145 2.632672 3.972126 3.345054 4.329079 10.335728 4.281340 4.567722 2.892289 2.188021 5.324849 4.165726 6.095301 2.762479 6.703449 6.963818 1.101999 2.659160 3.449280 6.893119 8.342565 8.292140 8.934452 3.419129 5.339694 11.149407 4.857287 4.404783 3.362714 5.294441 5.475864 4.784595 4.755059 7.487924 7.074550 0.000000 2.744116 4.124229 3.262937 4.753401 3.261287 10.643001 4.830290 5.120974 3.546124 2.198304 5.441218 4.295574 6.548142 2.837459 6.913681 7.274655 1.102716 3.991444 2.669471 7.406897 8.621223 8.742765 9.281685 5.119766 4.332489 11.504961 5.661327 5.291371 3.825525 5.079152 5.547471 4.547128 4.921832 7.487739 7.478089 1.771597 0.000000 3.890421 3.778481 2.675706 3.489825 3.858639 10.671074 4.301417 5.084532 2.778333 2.197198 4.923309 4.782481 6.532137 3.524232 6.434992 7.070990 1.102694 3.090948 2.776815 7.592100 8.474212 8.923332 9.309408 4.730274 3.945859 11.664825 4.896566 5.234466 2.629369 4.872164 4.735735 5.070334 5.632942 7.056627 6.768114 1.804466 1.798676 0.000000 4.845274 4.748593 7.258928 6.494094 6.231807 4.655354 4.202086 2.718660 5.235882 5.473169 4.943928 3.127147 2.170061 4.371599 4.738985 3.434796 6.705343 5.466151 6.197748 1.097682 3.894127 2.164447 3.423363 5.515385 8.275514 4.955687 4.441139 2.536870 6.217410 5.034503 6.002055 3.711481 2.583780 5.515473 5.237570 6.569817 7.180710 7.510157 0.000000 8.051834 7.629718 7.437406 8.072615 7.004953 2.552236 4.957170 4.770455 6.491287 7.187329 4.216819 5.618068 3.451607 6.970818 2.742353 2.184010 8.719496 7.378102 7.035706 3.892034 1.095821 3.430198 2.158822 8.736855 7.808789 4.013012 4.925110 5.493867 6.797214 4.492142 4.880155 5.257696 5.940736 2.533618 2.991133 9.103087 9.305868 9.057710 4.989657 0.000000 7.172531 7.113038 9.063644 8.600821 7.949673 2.798799 5.979097 4.714349 7.298380 7.643354 6.263585 5.202488 3.457124 6.627543 5.468780 3.943480 9.004216 7.668574 8.089634 2.173257 3.450768 1.093879 2.196765 7.832777 9.858094 2.595765 6.062051 4.784015 8.144248 6.356307 7.311929 5.398240 4.694449 5.939780 5.888082 8.974470 9.460303 9.748675 2.483061 4.343703 0.000000 4.686206 2.131127 6.449322 2.701628 7.007140 10.530067 5.061971 5.191019 4.135114 4.538835 6.531256 5.541029 6.524318 4.713339 7.511183 7.527575 4.132883 2.718068 6.045319 7.040561 8.785481 8.377250 9.169998 1.102737 7.925805 11.180993 4.991043 4.418730 4.693314 6.954295 6.746112 6.503799 5.884492 8.534747 7.512375 3.169885 4.939303 4.422827 6.557577 9.620641 8.905519 0.000000 4.159400 2.058387 7.006907 3.805583 7.012577 9.519880 4.978991 4.560690 4.483560 4.747599 6.512097 4.848773 5.720992 4.327454 7.282690 6.933764 4.738975 3.320971 6.279072 5.906530 8.061696 7.202491 8.189288 1.098576 8.469281 9.985338 4.980517 3.591270 5.348296 6.854646 7.008515 5.930140 4.877473 8.332905 7.399782 3.813509 5.408771 5.363036 5.228672 9.013711 7.570055 1.816544 0.000000 5.250683 2.131753 6.911783 2.759552 7.397564 9.303408 4.556490 4.562950 4.170141 5.001550 6.078892 5.349978 5.619088 5.009545 6.731802 6.587168 5.129994 2.763279 6.473271 6.022229 7.712540 7.241613 8.009331 1.102785 8.380278 9.911768 4.180695 3.634575 4.815851 6.689463 6.405251 6.350069 5.637672 7.820797 6.585089 4.356575 6.046608 5.452294 5.604201 8.547039 7.740218 1.798220 1.818816 0.000000 6.072469 6.851679 2.131561 6.617529 2.750863 9.096067 4.727980 5.611172 4.541300 4.183323 3.713773 5.266969 6.215783 5.123663 4.812012 5.878478 4.961043 6.002896 2.752275 7.478061 6.905061 8.324262 8.060136 8.268909 1.103213 10.344133 5.526932 6.539996 4.089858 3.073176 3.304917 4.549538 6.239961 4.602231 5.460918 6.006905 5.071461 4.784460 7.969050 7.005310 9.321561 8.456337 8.831813 8.711008 0.000000 5.762973 6.981026 2.132286 6.837387 2.667514 10.485216 5.582406 6.356753 4.933431 4.119860 4.969296 5.704839 7.242068 5.112135 6.278699 7.195049 4.371316 6.230220 2.706997 8.421448 8.323780 9.417242 9.363845 8.315399 1.102462 11.640551 6.465684 7.141801 4.527136 4.287984 4.628584 5.119336 6.605047 6.232705 6.940054 5.473051 4.160236 4.150072 8.713694 8.563537 10.346664 8.320461 8.825556 8.935431 1.797620 0.000000 6.628763 6.995018 2.058843 6.276761 3.788864 10.542552 5.360562 6.502665 4.726161 4.478780 4.645295 6.280324 7.351892 5.780751 5.902451 7.103026 4.757781 5.949839 3.314002 8.677774 8.244869 9.647756 9.444648 8.266872 1.098654 11.814958 6.000413 7.259980 3.964638 4.320028 3.932112 5.800918 7.315651 5.854035 6.307057 5.799698 4.923198 4.199234 9.084555 8.355807 10.660636 8.229645 8.966583 8.708673 1.817197 1.818149 0.000000 9.473723 9.092465 10.816377 10.269886 9.882063 2.134166 7.650205 6.650856 9.113915 9.666962 7.697726 7.358426 5.216277 8.819938 6.532080 5.149564 11.088289 9.488568 10.003610 4.233068 4.095428 2.879464 2.780226 9.742691 11.491597 1.107737 7.520015 6.769817 9.821152 7.919463 8.628387 7.430597 6.989249 6.792599 6.711172 11.100287 11.617880 11.729334 4.755075 4.513650 2.386961 10.826355 9.572280 9.458213 10.829461 12.082487 12.205532 0.000000 9.076076 9.323533 10.483042 10.666064 9.231822 2.133790 7.724678 6.625413 9.145663 9.431359 7.597633 6.976914 5.201653 8.476587 6.537667 5.139732 10.883305 9.735758 9.573122 4.221995 4.088269 2.874092 2.774165 10.150097 11.013989 1.107647 7.849161 6.933127 9.873534 7.564508 8.587172 6.852528 6.523813 6.630157 6.991147 11.003445 11.260821 11.590187 4.746371 4.510111 2.391095 11.206893 9.928066 10.053388 10.290048 11.480498 11.825013 1.809236 0.000000 10.480400 10.364448 11.365118 11.425901 10.361314 2.048091 8.520423 7.647504 10.037430 10.527702 8.250397 8.240024 6.133761 9.752753 6.957631 5.732106 12.022519 10.623179 10.617873 5.365117 4.431141 3.963289 3.329883 11.165794 11.830090 1.099960 8.472293 7.979655 10.644912 8.362291 9.122127 8.079610 7.945912 6.929999 7.200565 12.175791 12.493769 12.622563 6.052015 4.480305 3.689605 12.223815 11.057570 10.925544 11.037657 12.405769 12.539017 1.804445 1.804729 0.000000 C20H24O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:17,26,24,25,15,22,11,20,21,12,16,23,13,7,8,14,9,18,19,10,1,4,5,6,2,3/CRV:6.3,8.3,9.3,11.3,12.3,13.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:50O1OOO1O1OCCCCCCC3C3CC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s7;s8;s8;s1s10s12;s11;s13s15;s10;s2s4s9;s3s5s10;s13;s16;s20;s6s21s22;s2;s3;s6;s7;s8;s9;s11;s11;s12;s12;s15;s15;s17;s17;s17;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3255243 0.1242020 0.1092512 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= 20910 NPrTT= 106648 LenC2= 17801 LenP2D= 55350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.35D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 289 292 293 293 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1225.81495202509 -1225.95770734823 -0.142755323136 -1226.05526744378 -0.097560095547 -1225.37134813175 0.683919312024 -1226.27489514670 -0.903547014945 -1226.31614099842 -0.041245851719 -1226.32011324292 -0.003972244509 -1226.32027788613 -0.000164643208 -1226.32030194647 -0.000024060342 -1226.32031262851 -0.000010682038 -1226.32054593465 -0.000233306142 -1226.32055160880 -0.000005674148 -1226.32054642056 0.000005188245 -1226.32055240045 -0.000005979889 -1226.32055263191 -0.000000231467 -1226.32055263259 -0.000000000681 -1226.32055263308 -0.000000000488 -1226.32055263303 0.000000000052 -1226.32055263303 -0.000000000003 -1226.32055263 19 1.220468766823e+03 -7.809999284117e+03 2.890277032402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 3.87D+02 1.02D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.43D+02 2.30D+00. 150 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 4.66D-01 5.36D-02. 150 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.21D-04 1.68D-03. 98 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.89D-08 9.89D-06. 7 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.53D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.65D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 9.89D-15 Solved reduced A of dimension 708 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.674 2.928 213.380 -8.618 24.194 187.901 442.550 21.243 370.569 -27.922 67.929 387.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10281.500S 2018-04-13T12:43:12.000+02:00 -18.82084 -18.81610 -18.79042 -18.77339 -18.76776 -18.75522 -10.04219 -10.03452 -9.98908 -9.96143 -9.96114 -9.95633 -9.95048 -9.94781 -9.93513 -9.92138 -9.91506 -9.91420 -9.90632 -9.90462 -9.90431 -9.90427 -9.90291 -9.89935 -9.89688 -9.89296 -1.02279 -1.01587 -0.96557 -0.95274 -0.94323 -0.93743 -0.79736 -0.77584 -0.73980 -0.71475 -0.69814 -0.68032 -0.67431 -0.66435 -0.64792 -0.63898 -0.61264 -0.59080 -0.56952 -0.54477 -0.54145 -0.53167 -0.51388 -0.49687 -0.48115 -0.47161 -0.45877 -0.44878 -0.43885 -0.43351 -0.43137 -0.42479 -0.42090 -0.41470 -0.41157 -0.40809 -0.40388 -0.39621 -0.39462 -0.38865 -0.38186 -0.37930 -0.37415 -0.36926 -0.36645 -0.35774 -0.35162 -0.35018 -0.33976 -0.33626 -0.33382 -0.33084 -0.32453 -0.32245 -0.31666 -0.31563 -0.30954 -0.30455 -0.28444 -0.28170 -0.27995 -0.27342 -0.26739 -0.26648 -0.26168 -0.24309 -0.22887 -0.21794 -0.20046 -0.18612 -0.06832 -0.06406 -0.04934 -0.03838 -0.02215 0.02646 0.03582 0.04467 0.06271 0.07474 0.08106 0.09015 0.09229 0.09546 0.10079 0.10607 0.11163 0.11917 0.12358 0.12958 0.13396 0.13672 0.14165 0.14306 0.14843 0.14991 0.15375 0.15386 0.15570 0.16162 0.16456 0.16827 0.16945 0.17091 0.17496 0.18010 0.18647 0.19310 0.19422 0.19625 0.20112 0.20652 0.20840 0.21037 0.21400 0.22541 0.23132 0.23863 0.23950 0.24489 0.24663 0.25636 0.25969 0.26133 0.26352 0.26986 0.27978 0.28458 0.28701 0.29164 0.29839 0.30133 0.30700 0.31052 0.31155 0.31871 0.32159 0.32403 0.32986 0.33354 0.34587 0.35252 0.35879 0.36627 0.37836 0.38416 0.38764 0.39527 0.40257 0.40771 0.41146 0.41969 0.42642 0.43103 0.43366 0.44090 0.44280 0.44913 0.45757 0.46004 0.46970 0.47978 0.48678 0.49525 0.50347 0.50842 0.51739 0.51988 0.52730 0.53169 0.54933 0.55217 0.55808 0.56485 0.58069 0.58898 0.59624 0.60959 0.62578 0.62974 0.64831 0.65510 0.68374 0.70129 0.70346 0.72225 0.73175 0.74006 0.74755 0.75860 0.76922 0.77960 0.78848 0.79282 0.80652 0.81424 0.82858 0.83686 0.83937 0.84523 0.86034 0.86365 0.87299 0.88242 0.90290 0.91644 0.93543 0.94918 0.95764 0.96091 0.96934 0.98568 0.98776 0.99786 1.02160 1.02734 1.02770 1.03198 1.04435 1.04752 1.05127 1.06632 1.07813 1.08959 1.09246 1.10243 1.10926 1.11079 1.12874 1.13605 1.14836 1.16020 1.17714 1.18954 1.19931 1.20201 1.22500 1.23421 1.25686 1.27622 1.30082 1.33047 1.33951 1.36952 1.37783 1.42658 1.45491 1.49665 1.54669 1.55984 1.69987 1.71091 1.73107 1.76432 1.79382 1.79994 22.31595 22.41403 22.48196 22.50021 22.50538 22.51302 22.52496 22.55634 22.58182 22.60942 22.62888 22.64743 22.67265 22.67880 22.70647 22.71534 22.72858 22.73584 22.76437 22.80657 41.51289 41.51908 41.54303 41.55947 41.56352 41.57738 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.175698 -0.278123 -0.276342 -0.218516 -0.212755 -0.268419 -0.116942 -0.255838 -0.306401 0.124293 -0.483703 -0.632385 0.346396 0.161794 -0.591280 0.332449 -0.751916 0.176246 0.176185 -0.419414 -0.553918 -0.396002 0.320548 -0.499922 -0.503796 -0.536112 0.231432 0.262832 0.298578 0.240843 0.216211 0.278934 0.253900 0.229072 0.227532 0.250110 0.243476 0.235390 0.236096 0.256603 0.240837 0.244296 0.239646 0.241868 0.240957 0.249664 0.236741 0.219381 0.220879 0.244292 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.175698 -0.278123 -0.276342 -0.218516 -0.212755 -0.268419 0.114489 0.006994 -0.007824 0.124293 -0.026649 -0.099551 0.346396 0.161794 -0.134675 0.332449 -0.022939 0.176246 0.176185 -0.183317 -0.297315 -0.155165 0.320548 0.225887 0.223566 0.148440 0.00000 -6.88972154e-01 -4.17454516e-02 -6.31696602e-01 2.91673547e+02 2.92752433e+00 2.13380135e+02 -8.61758425e+00 2.41939474e+01 1.87900926e+02 -9.8466 -4.2804 -0.0007 -0.0006 -0.0003 8.8483 30.3154 41.6753 51.1617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2839 41.6667 51.1133 62.2962 70.8699 73.3092 76.7423 92.8767 97.9212 102.5434 107.9688 126.2196 142.0268 152.3765 179.4822 193.2001 195.7441 203.9032 213.9783 233.3358 238.1309 243.9850 253.2528 267.3825 297.6386 301.1911 308.5533 342.5634 354.4609 363.4841 385.6944 397.6469 441.6255 450.0258 480.3318 502.6318 545.3968 570.3879 572.4680 587.3950 613.1324 622.5515 672.0087 685.0555 708.6245 721.4763 724.8957 729.8309 740.6388 787.9143 805.7697 809.9845 834.9261 852.2760 865.5075 891.3106 896.7080 918.2357 936.9306 946.6828 957.1486 962.6648 982.4088 1000.8380 1019.6697 1038.9663 1045.7637 1071.7942 1089.9305 1110.1123 1112.5551 1112.8037 1113.0422 1122.4381 1135.1452 1143.6425 1145.6312 1147.0376 1154.8262 1157.2495 1172.2298 1177.2619 1195.2444 1210.2783 1212.7008 1228.3197 1242.5215 1261.0334 1268.9561 1279.0350 1302.8507 1310.1527 1324.0635 1328.5726 1338.3408 1353.8294 1367.0145 1385.2364 1387.2030 1420.7208 1421.2997 1426.2529 1438.2430 1451.3502 1452.4129 1452.8115 1457.4283 1460.9158 1462.1353 1464.1873 1465.5794 1474.2945 1477.8397 1478.7202 1495.7148 1580.9208 1615.1310 1625.3923 1634.6220 1641.7570 2957.5302 2959.6500 2960.6564 2990.9907 2997.5760 3005.5458 3006.0389 3006.3890 3012.0440 3026.1144 3044.5209 3044.9523 3051.7672 3080.9534 3106.7360 3108.3483 3109.2859 3112.6020 3115.0373 3123.0205 3139.4475 3152.5093 3153.6398 3162.4424 5.0741 6.4716 4.8973 4.0575 4.5381 3.8850 2.8017 2.3008 2.0354 1.1331 3.1423 4.1138 3.6174 3.4846 3.3876 3.9774 4.3491 1.3087 1.9441 1.9118 2.5854 3.0627 2.7486 3.0110 3.5763 4.4032 4.2326 5.1386 4.8322 6.5312 4.4722 3.8205 3.1129 3.4559 4.2958 4.6311 3.9664 3.4449 5.1363 3.3032 4.0378 3.9450 5.7530 3.9993 6.0533 5.6403 5.4433 4.3683 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1.6853 1.3709 1.2583 1.6227 1.0719 0.6508 1.0876 1.6024 0.8823 0.8021 1.4501 1.4615 0.7673 1.6842 1.5985 1.2297 2.3066 2.7819 1.6893 1.3691 1.5156 1.7549 2.0902 1.7944 0.9827 0.9204 0.9294 1.6378 1.6618 1.2023 1.1405 1.2219 1.4457 1.8500 1.3231 1.2076 2.0880 1.7591 1.9495 1.5183 1.9694 1.7671 1.3952 1.3283 1.2814 1.4591 1.4216 1.4662 1.4690 1.5887 1.7326 5.0003 1.3534 1.4042 1.4035 3.3217 1.6139 1.3323 1.3224 1.3100 1.3918 1.3274 1.3249 1.3272 1.3291 1.3779 1.3968 1.3613 3.3700 10.5096 15.2142 10.7498 14.9059 16.8119 5.3238 5.4996 5.5892 5.5914 5.6386 5.4796 5.5036 5.4858 5.7748 5.9034 6.0283 5.9272 6.0481 6.1435 6.2536 6.2867 6.2925 6.2168 6.2980 6.3170 6.3382 6.4707 6.4747 6.4440 0.3314 0.8828 2.0310 0.7524 1.0017 0.5957 1.7227 5.5673 0.4495 0.0874 1.7602 0.5390 2.3104 3.0310 4.5135 2.5122 1.2867 0.2531 0.8967 3.6917 7.7270 0.1280 0.7249 2.5755 1.9692 8.3467 22.5402 2.5132 6.0665 1.8827 5.3001 2.8553 5.5223 7.9382 0.8590 1.1798 18.6028 6.0442 0.6146 0.4652 5.6923 4.1981 11.7452 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