Gaussian 09 GINC-KIMIK2063 CBGUSER 000211332 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:13,14,25,5,6,23,24,16,19,21,22,17,18,8,9,4,7,20,12,10,15,11,3,2,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:54OO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;;s1s10;s8;s5;s6;s2s9s10;s10;s12;s12;s11;;s17s20;s18s20;s16;s19s23;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17061.inp" -scrdir="/scratch/" chk=000211332.chk nprocshared=4 mem=3GB #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 000211332 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 16 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 R54 R55 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 25 25 25 7 11 15 4 5 6 7 26 27 13 28 29 14 30 31 32 33 9 12 34 35 15 36 37 11 15 16 19 17 18 38 39 40 41 42 43 23 44 21 45 22 46 24 47 21 22 25 48 49 24 50 51 52 53 54 1.4578 1.3724 1.2171 1.495 1.492 1.5008 1.5357 1.1103 1.1128 1.5303 1.1133 1.114 1.529 1.1129 1.112 1.1028 1.1059 1.5321 1.503 1.1112 1.1106 1.508 1.1128 1.1138 1.4125 1.4911 1.4086 1.4068 1.4039 1.4024 1.0952 1.0961 1.096 1.0985 1.0957 1.0952 1.3929 1.0976 1.395 1.0887 1.3967 1.0886 1.3925 1.0875 1.4048 1.4028 1.4949 1.0878 1.0877 1.4012 1.0873 1.0912 1.0984 1.0973 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 7 4 4 5 3 3 3 7 7 26 3 3 3 13 13 28 3 3 3 14 14 30 1 1 1 4 4 32 9 9 9 12 12 34 8 8 8 15 15 36 11 11 15 1 1 10 8 8 17 5 5 5 38 38 39 6 6 6 41 41 42 2 2 9 10 10 23 12 12 21 12 12 22 11 11 24 21 21 22 17 17 20 18 18 20 16 16 24 19 19 23 20 20 20 52 52 53 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 11 5 6 6 7 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 4 32 33 32 33 33 12 34 35 34 35 35 15 36 37 36 37 37 15 16 16 10 19 19 17 18 18 38 39 40 39 40 40 41 42 43 42 43 43 9 10 10 23 44 44 21 45 45 22 46 46 24 47 47 22 25 25 20 48 48 20 49 49 24 50 50 23 51 51 52 53 54 53 54 54 119.8951 112.2375 111.3542 113.1529 106.7707 114.0971 110.7811 110.3231 109.4076 105.444 116.2681 107.258 107.1431 109.9123 109.7526 105.9823 110.0513 108.2578 112.6739 109.0936 110.0731 106.5626 108.9446 110.857 100.6222 112.9505 113.0742 109.727 110.8359 109.6694 109.7795 111.1742 110.9895 104.194 112.246 110.5253 110.4597 109.815 109.4397 104.0389 125.6294 117.4515 116.9189 114.9913 123.403 121.6031 120.3527 120.4451 119.2014 112.1263 111.7774 110.9265 107.3759 107.1921 107.1781 111.0823 112.0344 110.9286 107.0979 107.7722 107.7219 121.8776 120.0086 118.1137 121.5632 118.0456 120.3912 120.426 119.8255 119.7484 120.4524 119.8884 119.659 119.1139 120.7156 120.1683 119.271 119.9637 120.7633 120.3354 119.7771 119.8872 120.3136 119.6333 120.0527 119.6992 120.1568 120.1439 120.5686 119.6409 119.7904 111.6627 112.693 110.8065 107.0753 107.2481 107.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 12 12 12 34 34 34 35 35 35 9 9 34 34 35 35 8 8 36 36 37 37 15 15 16 16 11 11 16 16 11 11 15 15 1 1 10 10 8 8 18 18 8 8 17 17 10 10 44 44 12 12 45 45 12 12 46 46 11 11 47 47 22 22 25 25 21 21 25 25 21 21 21 22 22 22 16 16 50 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 7 7 7 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 24 24 24 24 4 32 33 10 19 7 26 27 7 26 27 13 28 29 13 28 29 14 30 31 14 30 31 1 32 33 1 32 33 1 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 15 36 37 15 36 37 15 36 37 17 18 17 18 17 18 2 10 2 10 2 10 1 19 1 19 2 9 2 9 23 44 23 44 24 47 24 47 21 45 21 45 22 46 22 46 24 50 24 50 20 48 20 48 20 49 20 49 23 51 23 51 17 48 17 48 18 49 18 49 52 53 54 52 53 54 19 51 19 51 80.7428 -44.1437 -160.1814 -176.1076 4.4614 142.7554 -95.0933 23.7063 -89.224 32.9273 151.727 62.6281 -60.8098 -174.2351 -64.4348 172.1274 58.702 161.1925 42.0431 -75.5469 -71.2809 169.5697 51.9798 -173.1427 -49.4916 75.8762 62.3616 -173.9873 -48.6194 -53.2053 70.4458 -164.1863 -60.9183 59.7187 179.2745 61.1315 -178.2316 -58.6758 177.314 -62.049 57.5068 -48.7259 71.0066 -168.5718 69.9116 -170.3559 -49.9344 -173.4949 -53.7624 66.6592 -177.3294 59.7002 -54.891 -54.2045 -177.175 68.2338 59.7037 -63.2668 -177.858 -87.0275 92.6435 150.7208 -29.6083 35.2368 -145.0922 2.6041 -177.2731 125.9737 -53.9034 -120.4104 59.7125 0.6421 -179.9156 -179.471 -0.0287 175.5099 -4.6106 -4.3776 175.502 0.1017 -179.8159 179.9986 0.081 179.2512 -0.2118 -0.1433 -179.6063 179.8018 -0.3242 0.1268 -179.9992 -179.8175 0.3629 -0.1428 -179.9624 -0.0016 179.9456 179.914 -0.1387 -0.0488 179.7618 -179.9229 -0.1123 0.0808 -179.7075 179.9008 0.1125 0.2463 -179.759 179.7123 -0.293 -0.0147 -179.8251 179.4724 -0.338 -0.0012 179.7862 -179.484 0.3034 48.8868 169.4538 -70.6006 -131.6339 -11.0669 108.8787 -0.1766 179.8287 179.8762 -0.1185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 17908 LenP2D= 53546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.83D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00091 0.00124 0.00242 0.00313 0.00350 0.00379 0.00394 0.00507 0.00780 0.00955 0.01110 0.01412 0.01492 0.01625 0.01668 0.01966 0.02021 0.02050 0.02070 0.02074 0.02084 0.02085 0.02096 0.02101 0.02112 0.02115 0.02130 0.02136 0.02149 0.02624 0.03247 0.03406 0.03957 0.04118 0.04267 0.04351 0.04959 0.05230 0.05246 0.05295 0.05400 0.05455 0.05465 0.05499 0.05586 0.05599 0.05716 0.05958 0.07237 0.07291 0.08609 0.09135 0.09393 0.09582 0.09781 0.11506 0.12455 0.12706 0.13025 0.13170 0.13288 0.14262 0.15326 0.15663 0.15824 0.15993 0.15996 0.15999 0.16000 0.16001 0.16002 0.16005 0.16007 0.16010 0.16031 0.16058 0.16083 0.16123 0.16177 0.19121 0.19707 0.20633 0.21928 0.21974 0.22032 0.22038 0.22650 0.22814 0.22956 0.23506 0.23892 0.24178 0.24397 0.24769 0.24994 0.25121 0.25825 0.27036 0.29060 0.29269 0.29479 0.29676 0.31364 0.31688 0.32076 0.32151 0.32200 0.32228 0.32297 0.32338 0.32381 0.32444 0.32482 0.32525 0.32673 0.32965 0.33107 0.33152 0.33426 0.33835 0.33846 0.33880 0.33899 0.34031 0.34096 0.34137 0.34218 0.34241 0.34294 0.34590 0.34689 0.34956 0.34966 0.35038 0.35056 0.35085 0.35129 0.35810 0.37057 0.37865 0.40127 0.41554 0.41587 0.42671 0.44478 0.44982 0.45077 0.45511 0.45758 0.45943 0.46496 0.49312 0.54659 0.56572 0.86772 RFO step: Lambda=-3.88663994D-08. 1 2 3 0.00213339 0.00001265 0.00000000 0.00000164 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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1.89492 1.91662 1.86128 2.02740 1.87402 1.88828 1.90654 1.90865 1.85081 1.97712 1.87260 1.95185 1.89394 1.91159 1.85114 1.95851 1.94216 1.80643 1.93888 1.92278 1.88960 1.94297 1.90043 1.89868 1.93472 1.93362 1.85065 1.97293 1.93732 1.93432 1.90145 1.90012 1.81030 2.20577 2.05470 2.02272 2.05000 2.13764 2.09548 2.11253 2.11615 2.05401 1.94386 1.94935 1.92241 1.88532 1.88151 1.87878 1.92401 1.95728 1.92110 1.88915 1.89564 1.87492 2.08973 2.07485 2.11859 2.13535 2.02988 2.11796 2.11520 2.08145 2.08652 2.11476 2.08147 2.08694 2.10244 2.10297 2.07776 2.05501 2.11301 2.11488 2.11357 2.08719 2.08241 2.11381 2.08691 2.08245 2.07764 2.10194 2.10360 2.10075 2.08197 2.10046 1.94676 1.94624 1.93972 1.88507 1.87042 1.87202 1.40201 -0.78280 -2.80855 -3.09694 0.05674 2.37943 -1.79211 0.27962 -1.53920 0.57245 2.64418 1.21483 -0.92440 -2.91504 -1.12940 3.01457 1.02393 2.83068 0.74089 -1.28206 -1.09545 3.09794 1.07500 2.99392 -1.10266 0.99118 0.83596 3.02256 -1.16679 -1.19291 0.99370 3.08753 -1.02158 1.08813 -3.10825 1.10048 -3.07300 -0.98620 3.11892 -1.05457 1.03224 -0.93610 1.17010 -3.02687 1.14145 -3.03553 -0.94932 -3.12826 -1.02206 1.06415 3.13653 0.99391 -1.00802 -1.00851 3.13206 1.13013 1.00096 -1.14166 3.13959 -1.51064 1.59635 2.65428 -0.52191 0.60463 -2.57156 0.02364 -3.11274 2.18609 -0.95030 -2.13395 1.01285 0.00703 3.13684 -3.13332 -0.00350 3.11238 -0.03438 -0.03045 3.10598 0.00402 -3.13874 -3.13645 0.00397 3.12893 -0.00687 -0.00027 -3.13607 3.10665 -0.03979 -0.00154 3.13520 -3.10635 0.03995 0.00176 -3.13512 -0.00068 3.14041 -3.14104 0.00005 0.00265 3.13880 -3.13408 0.00207 -0.00311 -3.13831 3.13376 -0.00144 0.00374 -3.13863 3.13963 -0.00274 -0.00380 -3.13997 3.11227 -0.02389 0.00403 3.13925 -3.11202 0.02320 0.59626 2.70550 -1.48987 -2.57173 -0.46249 1.62532 -0.00327 3.13911 3.13883 -0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.013313 0.002135 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.298427e-07 Optimization completed on the basis of negligible forces. -- 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 R53 R54 R55 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 25 25 25 7 11 15 4 5 6 7 26 27 13 28 29 14 30 31 32 33 9 12 34 35 15 36 37 11 15 16 19 17 18 38 39 40 41 42 43 23 44 21 45 22 46 24 47 21 22 25 48 49 24 50 51 52 53 54 1.4818 1.3995 1.271 1.4808 1.485 1.4864 1.5454 1.1141 1.105 1.5531 1.107 1.1055 1.5396 1.1064 1.1185 1.1054 1.1021 1.5474 1.5212 1.1051 1.1054 1.5261 1.1075 1.1077 1.4343 1.5117 1.4239 1.421 1.4189 1.418 1.1058 1.105 1.1059 1.1043 1.1048 1.1053 1.4049 1.0952 1.412 1.0977 1.413 1.0976 1.4085 1.0932 1.419 1.4184 1.5199 1.0976 1.0975 1.4148 1.0945 1.096 1.1048 1.1045 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 7 4 4 5 3 3 3 7 7 26 3 3 3 13 13 28 3 3 3 14 14 30 1 1 1 4 4 32 9 9 9 12 12 34 8 8 8 15 15 36 11 11 15 1 1 10 8 8 17 5 5 5 38 38 39 6 6 6 41 41 42 2 2 9 10 10 23 12 12 21 12 12 22 11 11 24 21 21 22 17 17 20 18 18 20 16 16 24 19 19 23 20 20 20 52 52 53 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 11 5 6 6 7 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 4 32 33 32 33 33 12 34 35 34 35 35 15 36 37 36 37 37 15 16 16 10 19 19 17 18 18 38 39 40 39 40 40 41 42 43 42 43 43 9 10 10 23 44 44 21 45 45 22 46 46 24 47 47 22 25 25 20 48 48 20 49 49 24 50 50 23 51 51 52 53 54 53 54 54 120.2248 114.6914 113.0453 115.6208 109.2812 112.9874 109.4879 108.581 109.8024 106.6446 116.1651 107.3711 108.185 109.2382 109.3586 106.0442 113.2824 107.293 111.8295 108.5132 109.5271 106.0636 112.2133 111.2732 103.4968 111.085 110.1765 108.2717 111.3192 108.8918 108.7824 110.851 110.7915 106.0356 113.0411 110.9849 110.8437 108.9267 108.8877 103.7214 126.3811 117.726 115.8928 117.455 122.4792 120.0621 121.0338 121.2516 117.6862 111.3773 111.6922 110.1424 108.0209 107.8017 107.6454 110.2373 112.1456 110.0668 108.2431 108.611 107.426 119.7315 118.8787 121.3893 122.3461 116.3003 121.3535 121.1927 119.2572 119.5495 121.1663 119.2601 119.573 120.4598 120.4946 119.0447 117.7435 121.0716 121.1687 121.0976 119.5861 119.3155 121.1132 119.5712 119.3146 119.04 120.4331 120.5269 120.3653 119.2871 120.3476 111.5387 111.5098 111.1427 107.9997 107.1696 107.2619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 12 12 12 34 34 34 35 35 35 9 9 34 34 35 35 8 8 36 36 37 37 15 15 16 16 11 11 16 16 11 11 15 15 1 1 10 10 8 8 18 18 8 8 17 17 10 10 44 44 12 12 45 45 12 12 46 46 11 11 47 47 22 22 25 25 21 21 25 25 21 21 21 22 22 22 16 16 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 7 7 7 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 24 24 24 4 32 33 10 19 7 26 27 7 26 27 13 28 29 13 28 29 14 30 31 14 30 31 1 32 33 1 32 33 1 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 15 36 37 15 36 37 15 36 37 17 18 17 18 17 18 2 10 2 10 2 10 1 19 1 19 2 9 2 9 23 44 23 44 24 47 24 47 21 45 21 45 22 46 22 46 24 50 24 50 20 48 20 48 20 49 20 49 23 51 23 51 17 48 17 48 18 49 18 49 52 53 54 52 53 54 19 51 19 80.3567 -44.8131 -160.8822 -177.5345 3.1667 136.2839 -102.712 15.9846 -88.2538 32.7504 151.4469 69.597 -52.9746 -167.027 -64.6955 172.7329 58.6805 162.236 42.5 -73.4062 -62.7344 177.5296 61.6235 171.5718 -63.1551 56.8231 47.9239 173.197 -66.8248 -68.3218 56.9512 176.9295 -58.5353 62.3454 -178.0914 63.0508 -176.0686 -56.5053 178.7012 -60.4181 59.1452 -53.6389 67.0423 -173.427 65.3971 -173.9217 -54.391 -179.2389 -58.5577 60.973 179.6112 56.8832 -57.8175 -57.8822 179.3897 64.6891 57.2537 -65.4744 179.825 -86.5677 91.4475 152.0617 -29.9231 34.6228 -147.362 1.236 -178.4988 125.102 -54.6328 -122.4189 57.8463 0.3767 179.6932 -179.5298 -0.2133 178.528 -1.7349 -1.564 178.1731 0.2264 -179.8505 -179.6899 0.2332 179.2845 -0.3843 0.0035 -179.6653 177.9916 -2.2886 -0.0922 179.6276 -177.9796 2.297 0.0999 -179.6236 -0.0245 179.9418 -179.9438 0.0224 0.1546 179.8384 -179.5643 0.1195 -0.1703 -179.8056 179.5523 -0.083 0.2059 -179.8385 179.8795 -0.1649 -0.2143 -179.8989 178.3389 -1.3457 0.222 179.8582 -178.3298 1.3065 34.2144 155.0535 -85.3173 -147.2821 -26.443 93.1862 -0.1954 179.8495 179.8385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:13,14,25,5,6,23,24,16,19,21,22,17,18,8,9,4,7,20,12,10,15,11,3,2,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:54OO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;;s1s10;s8;s5;s6;s2s9s10;s10;s12;s12;s11;;s17s20;s18s20;s16;s19s23;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1980254 0.1333441 0.0862760 -9.95647 -9.92972 -9.92479 -9.92475 -9.91493 -9.90995 -9.90798 -9.90463 -9.90120 -9.90009 -9.89559 -9.88936 -9.88923 -9.88851 -9.88815 -9.88697 -9.88398 -9.88397 -9.88155 -9.87968 -0.99146 -0.96476 -0.84177 -0.78878 -0.77720 -0.72277 -0.71456 -0.69607 -0.69234 -0.67966 -0.67425 -0.66793 -0.64316 -0.62312 -0.59013 -0.58297 -0.57564 -0.54814 -0.54116 -0.53621 -0.50994 -0.50903 -0.49996 -0.47208 -0.44536 -0.44261 -0.44070 -0.43039 -0.42603 -0.42110 -0.41323 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-0.08999 -0.08033 -0.14426 0.46005 0.26438 -0.00215 -0.04245 -0.00897 -0.14738 -0.22646 -0.00078 0.06981 0.03642 0.16678 -0.00303 -0.03643 -0.03339 -0.06369 0.00127 0.00538 -0.00310 -0.04976 0.01118 0.00107 0.00711 -0.04556 0.03729 -0.07235 0.01703 -0.00501 -0.06689 0.03199 -0.01228 -0.00546 -0.00932 0.00756 0.00075 -0.01044 -0.00018 -0.00132 -0.00216 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 3.7321 3.6314 2.3786 5.7248 -142.9503 -147.4809 -153.8926 -6.7882 -8.7094 -5.4436 5.1576 0.6270 -5.7847 -6.7882 -8.7094 -5.4436 90.1321 20.9486 35.4581 36.9591 11.6226 31.8547 -4.1777 17.2481 18.6646 20.5994 -9681.2116 -5507.9305 -1759.9929 135.4245 -243.4426 99.4866 -960.5230 -90.3873 -1056.1248 -2343.5663 -1917.7396 -1247.4700 -323.4769 -109.1344 23.7278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:13,14,25,5,6,23,24,16,19,21,22,17,18,8,9,4,7,20,12,10,15,11,3,2,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:54OO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;;s1s10;s8;s5;s6;s2s9s10;s10;s12;s12;s11;;s17s20;s18s20;s16;s19s23;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1886887 0.1260993 0.0806923 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= 292 293 294 294 294 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 17621 LenP2D= 52423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.20D-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= 294 294 294 294 294 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.98312919972 -1059.16026419639 -0.177134996668 -1059.33888406237 -0.178619865982 -1056.32618501374 3.012699048626 -1059.08414774702 -2.757962733273 -1059.45902894841 -0.374881201397 -1059.47550620135 -0.016477252936 -1059.47825497002 -0.002748768673 -1059.47871829547 -0.000463325450 -1059.47872240681 -0.000004111340 -1059.47860052953 0.000121877279 -1059.47860923381 -0.000008704280 -1059.47860645515 0.000002778663 -1059.47861023433 -0.000003779183 -1059.47861029619 -0.000000061857 -1059.47861029687 -0.000000000683 -1059.47861029698 -0.000000000105 -1059.47861029697 0.000000000004 -1059.47861030 18 1.055043573608e+03 -6.667695244171e+03 2.451950532742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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. 1.46831757e+00 1.42871842e+00 9.35830404e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003696312 0.003707008 0.006423473 -0.035661123 -0.042887145 -0.050343993 -0.006008247 0.006301996 -0.013949237 0.008190417 -0.000725025 0.008738319 0.007108268 -0.005124373 0.012200083 0.000658700 -0.008889620 0.005226631 -0.009993288 0.001396501 -0.001931537 -0.005008066 -0.008810426 -0.009354288 -0.009565607 0.007180414 0.003177315 0.004191778 -0.008679338 -0.005064305 -0.002105580 -0.000065276 -0.000606727 0.001249389 -0.009290680 -0.007022233 -0.000049504 0.003639233 -0.003726701 -0.000337901 0.002025463 0.003414566 0.031707290 0.038729398 0.044957317 -0.004814403 -0.007723309 -0.007813998 0.000286675 -0.003632622 0.002921796 0.002261407 0.000699861 -0.004431505 0.001463041 0.004829822 0.004369074 -0.001826866 0.006454308 0.002737924 -0.000691424 -0.000852636 0.003614880 0.000462526 0.003751815 -0.001593326 0.003834819 -0.008018014 -0.004543465 0.011492123 -0.004171513 0.001023460 -0.005749770 0.008474947 0.004826773 -0.001862881 0.001433536 0.001309413 0.000057088 0.001697371 0.005707638 -0.001849952 0.003145927 0.000535452 -0.001544503 -0.002803473 -0.004052388 0.004543998 -0.000312696 -0.001521467 -0.001030204 0.000857415 -0.001999181 0.002478199 0.003667364 0.000825931 0.007008511 0.004689396 0.003184828 0.001670398 0.001378987 0.003027420 0.002052941 0.001825974 0.001265621 -0.000104704 0.000734911 -0.004647748 -0.002717066 -0.004635533 0.000771208 -0.003465919 -0.004037087 -0.004536448 -0.002163164 0.005516263 0.001123549 0.006265635 0.000641191 -0.001382486 -0.000978809 -0.004358978 0.001051712 0.004623812 0.003596452 -0.001571323 -0.003508393 0.005776897 0.002296072 -0.000656424 0.002107405 0.001364266 0.000277762 -0.005641516 0.001674119 0.002051254 -0.000603061 -0.005460932 0.002871301 0.001645135 0.001926226 -0.002750487 0.000215095 0.005843779 -0.000943141 0.005930604 -0.001828815 0.002313326 -0.004039376 -0.002166086 0.003241821 -0.000353324 0.000886547 0.000712325 0.000219654 0.005021164 0.001072486 0.003212214 -0.003234524 -0.005063552 0.000172461 0.001336156 0.050343993 0.009042275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.49525734328 -1059.49533406794 -0.000076724668 -1059.49536290530 -0.000028837359 -1059.49536922198 -0.000006316677 -1059.49536655196 0.000002670023 -1059.49536989769 -0.000003345732 -1059.49537004555 -0.000000147860 -1059.49537004904 -0.000000003494 -1059.49537004946 -0.000000000414 -1059.49537004950 -0.000000000041 -1059.49537005 10 1.053949698689e+03 -6.582585973276e+03 2.410044369810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.921865 0.933903 0.945521 0.950799 0.955606 0.957711 0.961779 0.987826 0.989694 0.992287 0.995554 1.002583 1.021691 1.036649 1.049493 1.052274 1.064368 1.073130 1.075286 1.085488 1.086893 1.096119 1.102331 1.109618 1.122189 1.131565 1.146345 1.151747 1.164758 1.168100 1.175141 1.178432 1.208007 1.220104 1.224042 1.264079 1.275341 1.282314 1.318341 1.334402 1.358994 1.365567 1.387822 1.422539 1.459487 1.474429 1.494614 1.538837 1.689052 1.819410 22.288535 22.368501 22.474195 22.507335 22.526713 22.545552 22.551309 22.571809 22.585677 22.598918 22.613655 22.625499 22.633997 22.638828 22.661083 22.671403 22.689106 22.702684 22.710000 22.714095 22.776729 22.798728 31.524893 41.554865 41.569282 29.115829 29.117107 22.049834 15.955807 15.956080 15.958248 15.957869 15.959380 15.959280 15.955656 15.953322 15.953987 15.954154 15.955467 15.956698 15.955497 15.954853 15.955047 15.954855 15.954923 15.954879 15.957421 15.957058 15.956250 15.956474 2.525979 2.603882 1.724146 1.560764 1.472447 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2.671263 2.541729 2.666465 2.862354 2.593956 2.593375 2.697345 2.703653 2.728286 2.763884 2.670113 2.591488 2.805186 2.987645 2.807722 2.703572 2.729349 2.765951 2.847798 2.843007 2.781383 2.742396 2.732044 2.936941 2.907435 3.035894 3.132077 3.677707 3.069279 5.142647 5.362662 57.411821 57.408006 57.405340 57.410670 57.408746 57.413964 57.408106 57.403096 57.408772 57.407831 57.386876 57.399233 57.384228 57.383288 57.393213 57.394941 57.397464 57.387073 57.383645 57.396413 57.382244 57.382816 80.071665 105.844086 105.841604 1.053949698689D+03 PT20049.800S 2017-11-19T21:48:22.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13226 0.85937 0.93960 0.90278 1.20065 1.07696 1.18205 0.38102 0.25266 0.35472 1.13243 0.85924 0.97141 0.84508 1.26799 1.10881 1.03162 0.38484 0.31909 0.27755 1.15948 0.83082 0.83578 0.76311 0.90024 0.99135 1.09410 0.04630 0.17568 0.30216 1.17433 0.81419 0.73342 0.63712 0.89265 0.87275 0.86970 0.13883 0.11892 0.13774 1.17435 0.81423 0.73369 0.61952 0.81327 0.92271 0.88613 0.10342 0.18662 0.12842 1.17435 0.81423 0.73395 0.61685 0.88693 0.84179 0.89384 0.14630 0.09296 0.11129 1.17446 0.81400 0.75244 0.62740 0.91477 0.81350 0.85009 0.17209 0.10267 0.11390 1.17421 0.81413 0.71725 0.70943 0.87039 0.90096 0.92098 0.10757 0.16001 0.21752 1.17425 0.81396 0.72803 0.64489 0.87249 0.90121 0.91379 0.03601 0.18577 0.20503 1.17427 0.81376 0.74782 0.47999 0.90381 0.88545 0.85207 -0.02560 0.00512 0.08860 1.17441 0.81374 0.77602 0.31300 0.92455 0.79576 0.83216 0.00236 0.01190 0.05382 1.17437 0.81391 0.75627 0.38429 0.79957 0.90460 0.89185 0.11116 -0.17626 -0.17523 1.17421 0.81439 0.72703 0.66710 0.92601 0.91220 0.89074 0.22240 0.19708 0.15960 1.17422 0.81433 0.72727 0.67310 0.91239 0.92514 0.88557 0.20606 0.22275 0.16439 1.17454 0.81365 0.79141 0.31981 0.90572 0.82037 0.77527 0.04880 0.10763 0.11454 1.17439 0.81395 0.75624 0.54746 0.92539 0.86814 0.81863 0.06962 0.15243 0.20263 1.17436 0.81400 0.75157 0.53410 0.80475 0.92705 0.89967 0.20209 0.20678 0.10686 1.17436 0.81399 0.75186 0.53405 0.80681 0.91235 0.91129 0.23887 0.05445 0.22865 1.17426 0.81406 0.74684 0.50435 0.90101 0.89893 0.86297 0.09391 0.14330 0.23688 1.17438 0.81404 0.75791 0.36492 0.79989 0.90139 0.89428 0.13089 -0.15718 -0.13277 1.17436 0.81401 0.75036 0.53904 0.80973 0.91096 0.91061 0.22548 0.03100 0.21614 1.17437 0.81401 0.75172 0.53271 0.80585 0.92592 0.89646 0.20910 0.21770 0.10773 1.17434 0.81414 0.75050 0.52598 0.91303 0.88653 0.83745 0.01671 0.17606 0.16365 1.17441 0.81406 0.75716 0.53168 0.93356 0.86223 0.81592 0.14925 0.06690 0.13216 1.17416 0.81429 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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 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5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13231 0.85937 0.94058 0.91481 1.18572 1.07199 1.17708 0.37754 0.26433 0.35696 1.13253 0.85917 0.97423 0.87113 1.25438 1.10502 1.00769 0.39508 0.33140 0.30812 1.15934 0.83102 0.82403 0.73075 0.89866 0.96937 1.15592 0.03692 0.13927 0.34758 1.17432 0.81422 0.73351 0.62814 0.91665 0.85269 0.86742 0.16062 0.09876 0.13204 1.17436 0.81426 0.73379 0.62237 0.79529 0.92748 0.89792 0.09197 0.18681 0.14407 1.17435 0.81426 0.73367 0.61351 0.87672 0.84357 0.90262 0.14063 0.08325 0.13217 1.17447 0.81403 0.75158 0.62201 0.88553 0.83261 0.85006 0.16443 0.10308 0.12585 1.17424 0.81415 0.71897 0.70433 0.85749 0.90190 0.92286 0.10135 0.15845 0.21670 1.17427 0.81403 0.72795 0.64876 0.86788 0.89476 0.91648 0.05008 0.17711 0.21196 1.17433 0.81383 0.74524 0.51099 0.88961 0.87873 0.84428 -0.05522 -0.00495 0.09784 1.17447 0.81377 0.77347 0.35399 0.92602 0.78148 0.81394 -0.00471 0.01302 0.07467 1.17442 0.81395 0.75484 0.41010 0.79337 0.89495 0.88559 0.11864 -0.17034 -0.17122 1.17425 0.81441 0.72573 0.67720 0.91629 0.90703 0.88245 0.21948 0.20575 0.15740 1.17424 0.81435 0.72563 0.68434 0.91458 0.91045 0.88350 0.21643 0.20422 0.16622 1.17466 0.81369 0.78988 0.38604 0.89208 0.81376 0.74089 0.03536 0.09833 0.12567 1.17442 0.81397 0.75707 0.55723 0.92969 0.86089 0.80834 0.07099 0.14413 0.20114 1.17439 0.81402 0.75111 0.55037 0.79801 0.91964 0.89343 0.20865 0.20284 0.09782 1.17440 0.81403 0.75123 0.55040 0.79936 0.90311 0.90806 0.24010 0.05310 0.22394 1.17430 0.81409 0.74708 0.51669 0.89683 0.89196 0.85402 0.09288 0.14043 0.22924 1.17443 0.81407 0.75671 0.39524 0.79116 0.89196 0.88723 0.13805 -0.14058 -0.13633 1.17440 0.81405 0.75061 0.54952 0.80126 0.90144 0.90722 0.22971 0.04389 0.21328 1.17440 0.81405 0.75093 0.54715 0.79925 0.91875 0.89104 0.20735 0.20693 0.08625 1.17437 0.81416 0.75028 0.53810 0.90712 0.88347 0.82945 0.00756 0.17448 0.17827 1.17444 0.81408 0.75739 0.54217 0.93238 0.85690 0.80483 0.14159 0.07265 0.14006 1.17420 0.81432 0.72368 0.72818 0.91533 0.89530 0.91765 0.22046 0.19249 0.22748 0.51177 0.27223 0.51694 0.24863 0.51694 0.27076 0.51734 0.25889 0.51815 0.27242 0.51339 0.29498 0.51401 0.27153 0.51561 0.25156 0.51132 0.26099 0.51100 0.26181 0.50540 0.23808 0.50528 0.24186 0.51146 0.26556 0.51157 0.26680 0.50865 0.27268 0.50839 0.26338 0.51246 0.27208 0.50933 0.27525 0.50835 0.20675 0.51649 0.25221 0.51658 0.25200 0.51594 0.24853 0.51668 0.25866 0.51683 0.25876 0.51529 0.25099 0.51582 0.25535 0.51007 0.26783 0.51062 0.26818 0.50725 0.25817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N 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 H H H H H H H H H H H H H -0.280684 -0.238749 -0.092876 -0.378379 -0.388309 -0.314753 -0.323656 -0.570422 -0.483268 0.105328 0.279870 0.495698 -0.679986 -0.693972 0.129653 -0.317880 -0.410293 -0.417701 -0.357512 0.428069 -0.385377 -0.396104 -0.257272 -0.236510 -0.809086 0.215995 0.234432 0.212301 0.223767 0.209439 0.191629 0.214461 0.232831 0.227684 0.227192 0.256525 0.252865 0.222979 0.221632 0.218679 0.228230 0.215460 0.215422 0.284900 0.231307 0.231421 0.235524 0.224657 0.224416 0.233720 0.228833 0.222097 0.221193 0.234582 0.00000 1.64208145e+00 1.42625018e+00 9.00311151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1738 3.6252 2.2884 5.9832 -140.6523 -148.0495 -153.9809 -8.8687 -8.1381 -4.6944 6.9086 -0.4886 -6.4200 -8.8687 -8.1381 -4.6944 112.1043 32.8802 34.5711 42.4589 19.0261 37.9378 -4.1395 16.4217 19.3977 24.8590 -10336.9759 -5842.7696 -1734.6676 42.3140 -188.5113 15.3299 -1032.3791 -46.5747 -1143.3207 -2504.5070 -2028.9016 -1298.5163 -335.3197 -108.4150 -0.4818 0 -1059.49537 9.933E-9 1.006E-5 5.1363534,-0.3632615,-4.7730919,-6.5936244,-6.0504872,-3.4901674 C01 [X(C22H29N1O2)] 1.6420815 1.4262502 0.9003112 @ 0.000011641 0.000003715 0.000003239 0.000007080 0.000019965 0.000010599 -0.000023929 0.000000192 -0.000029867 0.000019761 0.000007352 0.000014223 -0.000015722 -0.000005510 0.000022362 0.000011531 -0.000009550 -0.000011814 -0.000007848 -0.000005663 -0.000003816 0.000005322 0.000012609 -0.000015565 -0.000016836 -0.000033270 0.000050492 0.000010353 -0.000013759 0.000017269 -0.000010821 0.000006787 0.000005100 0.000001412 0.000005933 -0.000004707 0.000002563 -0.000000366 -0.000007592 -0.000005880 0.000003798 0.000014445 -0.000006162 0.000004628 -0.000041532 -0.000003328 0.000001433 0.000003383 -0.000005117 0.000013585 0.000010892 -0.000013061 -0.000016585 -0.000010506 0.000007363 -0.000012867 -0.000007972 0.000014560 0.000016770 -0.000020731 -0.000000910 -0.000020511 -0.000003180 -0.000003745 0.000002259 0.000015360 0.000001559 0.000000547 -0.000000680 -0.000004726 0.000006044 0.000004346 0.000016168 0.000011897 0.000014443 -0.000002656 -0.000006916 0.000001651 0.000002861 -0.000000334 -0.000006599 0.000001125 0.000003549 -0.000004142 0.000008339 -0.000000245 -0.000003896 0.000001763 -0.000001276 -0.000002100 -0.000000617 -0.000000780 0.000008357 -0.000003001 0.000005582 -0.000000130 0.000003281 0.000007826 0.000002977 0.000005498 0.000000943 0.000004263 -0.000004786 -0.000001641 0.000002256 0.000005477 0.000004882 -0.000010699 -0.000000636 0.000004182 -0.000013509 -0.000000108 -0.000000318 0.000002090 -0.000000298 -0.000004383 0.000001932 -0.000000024 0.000001984 -0.000001687 0.000000862 0.000000878 -0.000005197 -0.000002528 0.000000229 -0.000001672 0.000004705 0.000000376 -0.000000206 0.000002603 0.000000673 -0.000000755 0.000000759 0.000001171 0.000001119 0.000000783 -0.000000020 0.000004405 0.000000744 -0.000000156 -0.000005962 0.000004268 0.000005700 0.000000390 0.000005669 -0.000001363 0.000002872 -0.000002058 -0.000000756 0.000002905 -0.000000872 0.000001433 -0.000001267 -0.000007023 -0.000005562 -0.000000679 -0.000007062 -0.000010931 -0.000003692 -0.000008298 -0.000004159 -0.000001217 310.2408999999998 AuxInfo=1/0/N:13,14,25,5,6,23,24,16,19,21,22,17,18,8,9,4,7,20,12,10,15,11,3,2,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:54OO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;;s1s10;s8;s5;s6;s2s9s10;s10;s12;s12;s11;;s17s20;s18s20;s16;s19s23;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000211332 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:13,14,25,5,6,23,24,16,19,21,22,17,18,8,9,4,7,20,12,10,15,11,3,2,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:54OO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;;s1s10;s8;s5;s6;s2s9s10;s10;s12;s12;s11;;s17s20;s18s20;s16;s19s23;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18711.inp" -scrdir="/scratch/" chk=000211332-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211332 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 16 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000054 0.097386 0.023612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.463487e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2059.0965586388 308 716 308 92 92 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 54 54 54 1.00e+00 60 F C22H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:13,14,25,5,6,23,24,16,19,21,22,17,18,8,9,4,7,20,12,10,15,11,3,2,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:54OO1NCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;;s8;;s1s10;s8;s5;s6;s2s9s10;s10;s12;s12;s11;;s17s20;s18s20;s16;s19s23;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1886887 0.1260993 0.0806923 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= 21736 NPrTT= 109423 LenC2= 17621 LenP2D= 52423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.20D-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= 294 294 294 294 294 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.01616852004 -1059.18124757503 -0.165079054991 -1059.30186850535 -0.120620930318 -1056.62843435214 2.673434153213 -1059.12724603087 -2.498811678730 -1059.46842038452 -0.341174353649 -1059.48520611053 -0.016785726015 -1059.49448568273 -0.009279572197 -1059.49537299745 -0.000887314724 -1059.49538316103 -0.000010163572 -1059.49538945834 -0.000006297314 -1059.49531201101 0.000077447327 -1059.49532056417 -0.000008553157 -1059.49531865800 0.000001906166 -1059.49532075834 -0.000002100334 -1059.49532083200 -0.000000073663 -1059.49532083309 -0.000000001089 -1059.49532083326 -0.000000000167 -1059.49532083325 0.000000000008 -1059.49532083 19 1.053950157739e+03 -6.582586992983e+03 2.410044955772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 402653184 MDV= 402457535 LenX= 402457535 LenY= 402362230 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652332 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= 670000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.91D+02 9.51D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.78D+02 2.45D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 6.39D-01 6.37D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 2.27D-04 1.30D-03. 87 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 3.25D-08 1.31D-05. 6 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 2.61D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.69D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 743 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.281 36.234 301.162 0.600 -9.940 186.151 458.570 46.315 520.118 13.734 -31.693 352.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9317.200S 2017-11-19T22:27:28.000+01:00 -18.80087 -18.73995 -13.99542 -9.98066 -9.97953 -9.95846 -9.93149 -9.92651 -9.92598 -9.92033 -9.91897 -9.91523 -9.90888 -9.90720 -9.90602 -9.90155 -9.89408 -9.89392 -9.89322 -9.89309 -9.89154 -9.88971 -9.88900 -9.88715 -9.88529 -0.97661 -0.93545 -0.84313 -0.78282 -0.76987 -0.71743 -0.71039 -0.69321 -0.69076 -0.67815 -0.67205 -0.66254 -0.64225 -0.62127 -0.58763 -0.58221 -0.57765 -0.54968 -0.53786 -0.53781 -0.50831 -0.50627 -0.49641 -0.47207 -0.44498 -0.44397 -0.43822 -0.42810 -0.42598 -0.41775 -0.40916 -0.40396 -0.39529 -0.39084 -0.38844 -0.38287 -0.37769 -0.37438 -0.36646 -0.36430 -0.36061 -0.35916 -0.34916 -0.34649 -0.34258 -0.33670 -0.33454 -0.32822 -0.32380 -0.32026 -0.31924 -0.31245 -0.30965 -0.30264 -0.30045 -0.29422 -0.29284 -0.28447 -0.28426 -0.27667 -0.27345 -0.23196 -0.21527 -0.20459 -0.20393 -0.18922 -0.16735 -0.08532 -0.03561 -0.02856 -0.02316 -0.00366 0.03364 0.07055 0.07433 0.08648 0.09036 0.09307 0.09485 0.10046 0.10395 0.10569 0.10906 0.11420 0.11922 0.12115 0.12747 0.13225 0.13556 0.14105 0.14324 0.14707 0.14813 0.15475 0.15649 0.15842 0.15998 0.16075 0.16383 0.16676 0.16852 0.17030 0.17507 0.17895 0.18006 0.18177 0.19130 0.19718 0.19962 0.19974 0.20484 0.21035 0.21435 0.22024 0.22177 0.22635 0.23155 0.23689 0.24352 0.24767 0.25451 0.25665 0.26515 0.26795 0.27005 0.27531 0.27725 0.28638 0.29236 0.29671 0.30131 0.30608 0.31023 0.31414 0.32138 0.32208 0.32659 0.32943 0.33397 0.33878 0.34757 0.34990 0.35169 0.35967 0.36262 0.36645 0.37121 0.37259 0.37619 0.38233 0.38728 0.39005 0.39449 0.40041 0.40534 0.40715 0.40991 0.41397 0.41991 0.42154 0.42208 0.42627 0.43608 0.44055 0.44426 0.44817 0.46047 0.46433 0.47186 0.47367 0.48287 0.48653 0.49868 0.50217 0.50575 0.52001 0.52727 0.53966 0.55360 0.56339 0.57429 0.58314 0.59658 0.60856 0.62276 0.62600 0.64407 0.65067 0.66740 0.67007 0.68940 0.71654 0.72843 0.74296 0.75902 0.77095 0.77218 0.77794 0.79957 0.80778 0.81900 0.82326 0.85501 0.87832 0.88250 0.89348 0.90300 0.91392 0.92186 0.93390 0.94552 0.95081 0.95561 0.95772 0.96179 0.98783 0.98971 0.99228 0.99557 1.00259 1.02171 1.03666 1.04958 1.05227 1.06438 1.07313 1.07529 1.08552 1.08690 1.09612 1.10237 1.10962 1.12220 1.13157 1.14634 1.15175 1.16475 1.16812 1.17513 1.17843 1.20812 1.22011 1.22404 1.26406 1.27534 1.28230 1.31834 1.33440 1.35899 1.36556 1.38781 1.42255 1.45949 1.47445 1.49463 1.53883 1.68905 1.81943 22.28853 22.36851 22.47420 22.50733 22.52672 22.54556 22.55131 22.57181 22.58570 22.59892 22.61366 22.62550 22.63400 22.63883 22.66109 22.67140 22.68911 22.70269 22.71000 22.71412 22.77672 22.79875 31.52492 41.55486 41.56929 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N 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 H H H H H H H H H H H H H -0.280680 -0.238710 -0.092715 -0.378359 -0.388355 -0.315050 -0.323555 -0.570417 -0.483233 0.105362 0.279732 0.495693 -0.680029 -0.693862 0.129613 -0.317925 -0.410296 -0.417680 -0.357590 0.428160 -0.385448 -0.396137 -0.257211 -0.236498 -0.809082 0.216002 0.234434 0.212296 0.223739 0.209487 0.191676 0.214444 0.232833 0.227691 0.227210 0.256544 0.252885 0.222974 0.221653 0.218689 0.228200 0.215452 0.215414 0.284901 0.231340 0.231390 0.235579 0.224675 0.224408 0.233688 0.228825 0.222090 0.221187 0.234566 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.280680 -0.238710 -0.092715 0.072078 0.047680 0.086113 0.123722 -0.115515 0.026196 0.105362 0.279732 0.495693 -0.016713 -0.034797 0.129613 -0.033024 -0.178955 -0.186290 -0.122011 0.428160 -0.160773 -0.171730 -0.023524 -0.007673 -0.131240 0.00000 -1.51259449e+00 1.78755632e+00 -2.39081498e-01 2.78280975e+02 3.62342570e+01 3.01162275e+02 5.99629010e-01 -9.93984649e+00 1.86150916e+02 -10.8564 -9.3714 -3.8879 0.0000 0.0004 0.0009 4.5795 7.6010 18.8572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.7179 -2.7229 18.7574 19.0373 29.6929 32.4356 36.2378 40.7240 64.1968 79.1699 89.8737 102.4481 119.1669 142.2252 158.7170 165.5740 192.0512 220.7666 226.6637 251.4406 264.6556 275.1239 278.8352 286.8354 298.7215 325.1851 370.4141 380.9363 399.6337 406.2905 416.8025 425.5079 468.9191 487.7026 497.1620 517.4271 537.3136 539.1625 571.8230 592.4062 629.2133 639.0349 711.1242 722.8522 727.1019 742.7311 762.1844 770.1500 773.2880 786.4940 794.0723 802.3360 807.7103 814.8302 851.4522 857.6993 861.5321 897.6655 949.5985 951.9119 963.2866 971.5527 974.3674 974.5417 980.1622 996.8021 1006.0583 1012.8706 1033.1883 1046.1415 1046.7509 1056.8791 1062.8457 1068.8969 1073.0432 1087.0401 1108.5519 1113.4883 1116.4944 1142.6866 1172.2995 1174.4476 1188.5385 1190.3185 1205.0453 1213.2436 1216.7317 1221.9805 1240.9666 1261.2620 1264.4088 1276.4523 1288.9220 1290.7655 1312.6481 1323.9272 1337.4072 1342.0791 1349.8377 1370.1691 1373.2205 1376.7054 1379.1488 1384.5505 1391.5834 1394.7728 1405.7938 1406.3911 1430.7908 1458.5886 1466.2133 1469.5489 1470.2416 1472.2565 1473.1022 1473.7127 1476.4990 1480.7571 1483.8543 1492.1104 1497.7050 1508.6326 1556.3869 1579.0106 1583.2385 1609.4846 1625.7477 2870.1578 2918.1956 2972.1692 2978.3094 2985.9248 2988.3621 2991.4375 3008.0732 3017.6421 3019.2263 3028.9198 3038.0639 3043.3396 3052.7014 3067.4727 3073.7567 3079.4967 3080.5104 3082.4221 3090.5844 3099.1121 3105.3154 3106.8552 3127.5599 3131.8109 3134.5137 3147.4109 3162.5817 3172.7429 3.4623 4.3876 3.5346 3.8174 1.2423 3.4232 4.2935 4.0070 2.3421 2.8591 3.7634 3.4511 3.1360 3.1186 3.0112 1.7369 5.2150 1.5488 2.0241 2.6845 2.5606 2.6257 2.3453 1.8114 3.5042 5.6915 2.4460 4.2260 2.2182 2.8545 3.5413 3.8247 4.2464 2.9968 3.7804 3.1606 3.2705 3.7783 2.3792 4.1836 6.1989 6.6747 4.5444 3.2681 2.5783 3.0136 1.4021 3.5126 1.1371 1.5638 1.3170 3.4256 1.2243 1.8105 1.2482 3.0331 1.4613 1.9813 1.5308 5.1493 1.3777 1.4274 1.9567 1.8293 4.6714 1.4187 1.5443 2.8947 3.0958 1.5631 2.3351 2.8309 2.7001 2.0874 1.9170 2.1372 2.0160 1.3373 1.6491 1.1526 1.1507 1.6547 1.7052 1.2117 2.0768 2.3680 3.4158 2.1867 1.5361 1.1759 1.4685 1.1418 1.8077 1.2017 1.2652 1.3159 1.3457 1.2283 1.7641 1.3555 5.2494 1.8795 2.5725 1.2846 1.2472 1.2279 2.8035 1.1423 2.2773 1.0673 1.9728 1.0499 1.1483 1.0768 1.0688 1.1019 1.0604 1.0621 1.0629 1.0817 1.0756 2.7710 7.2767 7.0316 6.0090 6.5193 6.4770 1.0715 1.0691 1.0382 1.0353 1.0378 1.0623 1.0599 1.0603 1.0675 1.0816 1.0963 1.0958 1.0966 1.0953 1.1021 1.0991 1.0997 1.0996 1.1001 1.1006 1.1041 1.0867 1.0869 1.0962 1.0862 1.0973 1.0896 1.0940 1.0989 0.0002 0.0000 0.0007 0.0008 0.0006 0.0021 0.0033 0.0039 0.0057 0.0106 0.0179 0.0213 0.0262 0.0372 0.0447 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