Gaussian 09 GINC-KIMIK2025 CBGUSER 000218413 EM64L-G09RevD.01 29-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 332.23159999999973 0 1 AuxInfo=1/0/N:24,17,16,20,22,25,14,13,9,10,11,12,23,21,26,15,18,19,8,5,7,6,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:50OO1NNNN2N2NCCCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s5s13;s4s6;s15;s16;s1s6;s2s5;s17s18;s19;s21;s7s21;s1;s22;s7s8s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s16;s17;s20;s22;s23;s25;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14961.inp" -scrdir="/scratch/" chk=000218413.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 000218413 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 21 21 22 22 23 24 24 24 25 25 18 24 19 9 10 13 11 12 15 14 19 39 15 18 23 26 26 49 50 11 27 28 12 29 30 31 32 33 34 14 35 36 37 38 16 17 40 20 41 20 21 42 22 23 25 43 44 46 47 48 26 45 1.3639 1.4571 1.2222 1.5011 1.501 1.4981 1.4933 1.4931 1.4165 1.4801 1.3982 1.0115 1.3821 1.3612 1.3503 1.3847 1.3894 1.0113 1.0054 1.5422 1.1128 1.1118 1.5429 1.1119 1.1107 1.1112 1.1154 1.114 1.1129 1.5459 1.1101 1.1117 1.1179 1.1117 1.4183 1.3957 1.0851 1.3924 1.0916 1.4116 1.4857 1.0828 1.4092 1.4073 1.3868 1.095 1.0985 1.0952 1.0938 1.0943 1.4217 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 9 9 10 11 11 12 14 14 19 15 23 26 26 49 3 3 3 11 11 27 3 3 3 12 12 29 4 4 4 9 9 31 4 4 4 10 10 33 3 3 3 14 14 35 5 5 5 13 13 37 4 4 6 15 15 17 16 16 20 1 1 6 2 2 5 17 17 18 19 19 22 21 21 25 7 7 21 1 1 1 46 46 47 22 22 26 7 7 8 1 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 24 10 13 13 12 15 15 19 39 39 18 26 49 50 50 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 6 16 16 17 40 40 20 41 41 6 20 20 5 21 21 18 42 42 22 23 23 25 43 43 21 44 44 46 47 48 47 48 48 26 45 45 8 25 25 117.7062 110.3892 110.7627 111.041 110.1339 117.3115 118.2845 120.6784 117.1612 122.1452 117.043 117.7923 118.6249 119.4665 115.9727 109.1794 108.1462 113.0847 109.5679 110.0784 106.7006 109.1818 113.239 108.1683 109.6514 109.2215 107.2921 111.839 110.5442 106.9353 110.3976 110.0971 106.8489 111.9968 106.8644 110.1308 110.3005 110.1709 107.2168 107.2659 109.7971 113.6101 109.7094 110.0809 106.3626 110.4541 109.27 109.6169 110.1199 110.422 106.8843 117.1682 121.3211 121.2574 119.2953 120.3805 120.3113 120.7733 119.5737 119.653 119.3301 115.5753 125.0899 120.6568 123.5748 115.7444 116.5125 122.9222 120.5653 118.3333 123.1515 118.4518 120.0553 119.2434 120.7007 123.1095 115.3526 121.529 101.5383 109.8357 109.88 112.1655 112.114 110.9171 118.22 120.9591 120.8198 115.9104 122.3205 121.7156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 18 18 18 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 19 19 19 39 39 39 14 14 39 39 18 18 15 15 26 26 23 23 49 49 50 50 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 4 4 6 6 15 15 40 40 16 16 41 41 1 1 6 6 2 2 5 5 19 19 23 23 19 19 22 22 21 21 43 43 22 22 45 45 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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 25 18 18 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 14 14 14 14 14 14 19 19 19 19 15 15 18 18 23 23 26 26 26 26 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 6 20 46 47 48 11 27 28 11 27 28 12 29 30 12 29 30 14 35 36 14 35 36 9 31 32 9 31 32 10 33 34 10 33 34 6 16 6 16 13 37 38 13 37 38 2 21 2 21 4 16 1 20 21 44 8 25 7 25 7 25 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 5 37 38 5 37 38 5 37 38 17 40 17 40 20 41 20 41 18 42 18 42 17 42 17 42 22 23 22 23 25 43 25 43 7 44 7 44 26 45 26 45 7 8 7 8 1.4752 -179.2706 179.101 -62.0179 60.2599 59.4186 178.5731 -63.4948 -177.1767 -58.0222 59.9099 -59.1882 63.2837 -177.9407 177.5688 -59.9593 58.8163 83.4821 -157.3592 -38.4053 -153.4896 -34.3309 84.6229 55.6121 179.0595 -64.9845 -83.6173 39.8301 155.7862 -55.4683 65.426 -178.436 83.3152 -155.7904 -39.6525 150.2249 -35.4883 14.3523 -171.361 96.8568 -24.4296 -141.253 -81.7571 156.9565 40.1331 3.7562 -177.9645 -177.7003 0.579 172.24 -2.0506 -179.1518 1.6705 0.2936 179.2214 175.3853 -1.9973 10.6295 -171.9706 162.4436 -20.1565 -57.7503 178.7195 60.987 -176.0182 60.4517 -57.2809 66.9396 -56.5905 -174.3231 57.3859 -61.4983 -179.6691 -67.2127 173.9031 55.7323 175.4799 56.5957 -61.5751 179.6674 -59.5518 58.2531 60.4523 -178.7669 -60.962 -56.2642 64.5165 -177.6785 -172.5957 6.1034 1.4575 -179.8435 -0.3484 179.6291 -179.0484 0.9291 -0.0742 179.8789 179.9484 -0.0985 -179.824 0.2217 -0.6188 179.4269 37.2898 -139.766 -140.9336 42.0107 -179.1187 0.6025 -1.9223 177.799 178.6981 -0.1652 1.6456 -177.2177 0.3353 -179.2711 -179.3819 1.0117 1.6884 -175.544 -178.7047 4.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 300 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= 15364 LenP2D= 46848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.10D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00067 0.00223 0.00290 0.00442 0.00476 0.00623 0.00760 0.00953 0.00999 0.01052 0.01512 0.01645 0.01697 0.01771 0.01839 0.01855 0.01865 0.01899 0.01975 0.02014 0.02051 0.02069 0.02089 0.02107 0.02150 0.02159 0.02166 0.02170 0.02204 0.02569 0.02653 0.02905 0.04116 0.04293 0.04395 0.04542 0.04882 0.05234 0.05344 0.05392 0.05511 0.05702 0.06061 0.06116 0.07828 0.08694 0.08831 0.08939 0.08955 0.09076 0.09147 0.09485 0.09981 0.10064 0.10620 0.12376 0.12645 0.13121 0.14866 0.15092 0.15566 0.15987 0.15992 0.16000 0.16004 0.16006 0.16018 0.16064 0.16128 0.16249 0.16398 0.17012 0.18072 0.21470 0.21668 0.22087 0.22347 0.22566 0.23320 0.23591 0.23812 0.23995 0.24580 0.24788 0.24988 0.25037 0.25292 0.25864 0.27103 0.27440 0.28284 0.28772 0.29552 0.30724 0.31396 0.31824 0.32054 0.32094 0.32214 0.32369 0.32380 0.32401 0.32427 0.32487 0.32536 0.32599 0.32706 0.32854 0.33017 0.33891 0.34171 0.34237 0.34262 0.34356 0.34610 0.34649 0.35026 0.35399 0.35571 0.35920 0.38581 0.39476 0.40450 0.40910 0.42518 0.42953 0.43510 0.43940 0.44749 0.45692 0.45778 0.45905 0.46315 0.47120 0.47285 0.47474 0.48843 0.50233 0.51841 0.53706 0.54415 0.58952 0.90890 RFO step: Lambda=-1.78635446D-06. 1 2 3 0.00252674 0.00000483 0.00000000 0.00001876 0.00001870 0.00001870 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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.63602 2.78306 2.41209 2.80378 2.80554 2.79845 2.78312 2.79080 2.63816 2.77900 2.62295 1.92635 2.60284 2.54751 2.56746 2.59671 2.60951 1.92354 1.91918 2.91399 2.08644 2.11546 2.90703 2.11550 2.08985 2.08061 2.10074 2.10101 2.07935 2.93071 2.09185 2.10850 2.08367 2.08653 2.70187 2.66727 2.06225 2.66351 2.07049 2.67775 2.83411 2.06190 2.69260 2.67988 2.64265 2.06884 2.07593 2.07953 2.08670 2.08688 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3.13677 3.13663 -0.00492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000051 0.009536 0.002527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.946451e-08 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 21 21 22 22 23 24 24 24 25 25 18 24 19 9 10 13 11 12 15 14 19 39 15 18 23 26 26 49 50 11 27 28 12 29 30 31 32 33 34 14 35 36 37 38 16 17 40 20 41 20 21 42 22 23 25 43 44 46 47 48 26 45 1.3949 1.4727 1.2764 1.4837 1.4846 1.4809 1.4728 1.4768 1.3961 1.4706 1.388 1.0194 1.3774 1.3481 1.3586 1.3741 1.3809 1.0179 1.0156 1.542 1.1041 1.1195 1.5383 1.1195 1.1059 1.101 1.1117 1.1118 1.1003 1.5509 1.107 1.1158 1.1026 1.1041 1.4298 1.4115 1.0913 1.4095 1.0957 1.417 1.4997 1.0911 1.4249 1.4181 1.3984 1.0948 1.0985 1.1004 1.1042 1.1043 1.4312 1.095 -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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 18 9 9 10 11 11 12 14 14 19 15 23 26 26 49 3 3 3 11 11 27 3 3 3 12 12 29 4 4 4 9 9 31 4 4 4 10 10 33 3 3 3 14 14 35 5 5 5 13 13 37 4 4 6 15 15 17 16 16 20 1 1 6 2 2 5 17 17 18 19 19 22 21 21 25 7 7 21 1 1 1 46 46 47 22 22 26 7 7 8 1 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 24 10 13 13 12 15 15 19 39 39 18 26 49 50 50 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 6 16 16 17 40 40 20 41 41 6 20 20 5 21 21 18 42 42 22 23 23 25 43 43 21 44 44 46 47 48 47 48 48 26 45 45 8 25 25 116.7815 109.7617 112.7247 113.9929 114.1454 123.3946 121.1107 121.0921 118.5936 120.2344 119.2648 117.9071 117.998 121.8637 120.1365 110.8083 109.5662 110.9453 109.0469 108.8236 107.573 110.0324 111.7115 108.807 109.1405 108.9543 108.1358 110.4909 110.2447 110.3927 108.2971 109.0201 108.3345 110.8685 109.5372 107.8272 108.5196 111.2723 108.7831 110.7937 108.4513 112.4226 109.2301 108.5839 107.2584 112.5201 107.2073 109.668 109.5126 109.5119 108.3135 116.1163 123.3415 120.5396 118.4909 121.9324 119.5701 121.1577 119.2094 119.631 118.9341 116.6145 124.4514 121.0061 121.365 117.6279 116.0828 123.2748 120.6395 117.7403 125.5961 116.6633 120.4542 117.837 121.7087 124.3905 113.6798 121.9288 104.4283 110.8686 110.888 110.9514 110.9018 108.776 118.4754 121.0156 120.5089 115.712 122.1083 122.1797 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 24 24 18 18 18 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 19 19 19 39 39 39 14 14 39 39 18 18 15 15 26 26 23 23 49 49 50 50 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 35 35 35 36 36 36 4 4 6 6 15 15 40 40 16 16 41 41 1 1 6 6 2 2 5 5 19 19 23 23 19 19 22 22 21 21 43 43 22 22 45 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 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 18 18 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 14 14 14 14 14 14 19 19 19 19 15 15 18 18 23 23 26 26 26 26 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 6 20 46 47 48 11 27 28 11 27 28 12 29 30 12 29 30 14 35 36 14 35 36 9 31 32 9 31 32 10 33 34 10 33 34 6 16 6 16 13 37 38 13 37 38 2 21 2 21 4 16 1 20 21 44 8 25 7 25 7 25 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 5 37 38 5 37 38 5 37 38 17 40 17 40 20 41 20 41 18 42 18 42 17 42 17 42 22 23 22 23 25 43 25 43 7 44 7 44 26 45 26 45 7 8 7 -0.0823 -180.0102 -179.5233 -59.9704 60.9726 59.8716 -179.7587 -61.1296 -171.8925 -51.5228 67.1064 -60.0483 61.3398 -179.3498 172.4199 -66.1921 53.1183 82.3341 -157.7913 -39.3659 -151.6761 -31.8015 86.6239 51.7602 171.433 -68.9103 -141.4029 -21.7301 97.9265 -52.569 67.1652 -174.6051 140.2615 -100.0043 18.2253 -178.0503 2.5383 -12.0969 168.4918 89.9071 -30.5528 -147.9405 -86.85 152.6901 35.3024 0.9736 -179.3839 177.6779 -2.6796 -178.3114 1.1176 179.9058 -0.1724 0.0992 -179.5494 -179.7972 0.2103 -0.1399 179.8527 -179.6635 0.329 -54.8435 -175.6837 66.6428 -175.5218 63.638 -54.0355 67.4039 -53.4362 -171.1098 55.7544 -64.5867 175.7558 -67.1572 172.5016 52.8441 174.966 54.6249 -65.0327 -172.7409 -53.6174 65.0186 67.8515 -173.025 -54.389 -48.814 70.3094 -171.0546 178.1032 -2.8402 -1.2831 177.7735 0.5135 -179.9868 -178.5659 0.9338 0.3705 179.7492 -179.1271 0.2516 179.3513 -0.045 -0.5722 -179.9685 -2.1103 177.6891 178.2485 -1.9521 -179.8907 0.2044 0.2918 -179.6131 179.8513 -0.5279 -0.3473 179.2735 -0.0143 179.9894 179.8869 -0.1094 -0.2511 179.7568 179.7452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 332.23159999999973 AuxInfo=1/0/N:24,17,16,20,22,25,14,13,9,10,11,12,23,21,26,15,18,19,8,5,7,6,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:50OO1NNNN2N2NCCCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s5s13;s4s6;s15;s16;s1s6;s2s5;s17s18;s19;s21;s7s21;s1;s22;s7s8s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s16;s17;s20;s22;s23;s25;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.141931 0.000000 6.557154 4.614162 0.000000 4.736688 7.025993 2.923494 0.000000 9.800995 2.278456 3.771767 6.643545 0.000000 2.352063 8.340018 4.452724 2.388475 7.974499 0.000000 12.634714 4.748588 7.735653 10.526635 4.308026 11.308697 0.000000 14.879650 6.396336 9.953261 12.736292 6.366985 13.569232 2.351393 0.000000 6.383488 4.524705 1.501146 2.514293 4.434073 4.203572 8.344254 10.451613 0.000000 5.388887 5.911633 1.501032 2.517114 4.907048 3.433946 8.528052 10.830206 2.465075 0.000000 6.005233 5.941293 2.480535 1.493259 5.825047 3.684118 9.853618 11.958887 1.542227 2.901854 0.000000 4.937298 7.048933 2.481066 1.493116 6.192081 2.774699 10.009900 12.290260 2.899795 1.542942 2.448295 0.000000 7.378025 3.588446 1.498099 4.331433 2.485870 5.511264 6.249645 8.489574 2.468233 2.472272 3.821765 3.825124 0.000000 8.821447 2.786396 2.451309 5.280486 1.480056 6.827632 5.761667 7.839292 3.142404 3.751358 4.427779 4.877879 1.545913 0.000000 3.594487 7.601515 3.867564 1.416530 7.443653 1.382147 11.039965 13.243092 3.257982 3.272185 2.485447 2.498075 5.073001 6.196664 0.000000 4.100517 7.850184 4.766480 2.471185 8.085356 2.440514 11.610718 13.716296 3.760088 4.480982 2.944507 3.812318 5.883531 6.874439 1.418269 0.000000 3.606395 8.824773 5.962215 3.730793 9.166364 2.818755 12.427467 14.510249 4.996289 5.530706 4.326481 4.924902 6.958351 8.046478 2.428279 1.395679 0.000000 1.363930 9.227025 5.676570 3.618993 9.039736 1.361243 12.132543 14.357172 5.287922 4.694586 4.799723 4.135800 6.617306 7.971569 2.339687 2.737308 2.384506 0.000000 10.356845 1.222173 4.648619 7.347451 1.398209 8.600698 3.792771 5.636720 4.942005 5.845614 6.401390 7.118834 3.381264 2.501454 7.999281 8.437782 9.433750 9.549303 0.000000 2.348424 9.499227 6.385854 4.213138 9.635691 2.460624 12.700994 14.842822 5.684001 5.654294 5.129605 5.091180 7.315185 8.573723 2.802348 2.423865 1.392360 1.411565 9.981485 0.000000 11.450005 2.389430 5.987737 8.736325 2.442726 9.838084 2.424784 4.151041 6.371426 7.063930 7.854434 8.423491 4.608907 3.827349 9.334875 9.787733 10.714237 10.735348 1.485705 11.188835 0.000000 12.622023 2.928617 7.134550 9.795100 3.630154 10.981808 2.818470 3.695107 7.343877 8.307276 8.787872 9.603601 5.840490 4.914025 10.384388 10.708385 11.623099 11.847456 2.486031 12.192824 1.409174 0.000000 11.501047 3.584484 6.401893 9.200402 2.993942 10.068441 1.350281 3.582779 7.004793 7.248120 8.508601 8.709875 4.923130 4.429339 9.749248 10.329839 11.194493 10.937075 2.544486 11.507545 1.407262 2.419857 0.000000 1.457136 10.226376 6.385924 4.902667 9.565343 2.710357 12.332845 14.628535 6.548443 5.024398 6.264327 4.655716 7.146863 8.624803 4.092206 4.977168 4.799289 2.414873 10.272955 3.687408 11.308684 12.566783 11.226539 0.000000 13.704625 4.284746 8.385627 11.086360 4.792862 12.168719 2.458375 2.455297 8.661963 9.482278 10.127879 10.834521 7.027184 6.167581 11.641781 11.983483 12.850244 12.999136 3.765554 13.362961 2.422061 1.386774 2.774712 13.607262 0.000000 13.689288 5.016825 8.621612 11.393553 5.035083 12.295152 1.384676 1.389390 9.081874 9.552271 10.585493 10.990337 7.173149 6.496045 11.918485 12.378743 13.205112 13.109565 4.250428 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2.503299 2.439918 4.078111 4.913125 0.000000 6.579111 5.913487 2.789964 2.132092 5.843789 4.268737 10.130026 12.099744 2.175068 3.375378 1.111663 2.822001 4.104351 4.420619 3.112612 3.509417 4.878958 5.383171 6.419488 5.714379 7.917824 8.715554 8.779800 6.754056 10.103382 10.720776 2.456404 3.091952 4.060591 4.188582 1.793889 0.000000 5.409865 7.123658 2.748638 2.124931 6.266511 3.382015 10.477317 12.633861 3.328633 2.165432 2.796215 1.111808 4.080019 4.870566 3.092958 4.306273 5.414780 4.661028 7.224213 5.600978 8.612504 9.661517 9.146881 5.037870 10.964628 11.305334 4.145645 4.017856 3.088967 2.448321 3.811814 2.688239 0.000000 4.070812 7.820129 3.439889 2.094459 7.115576 2.257971 11.125196 13.195223 3.862672 2.192133 3.397664 1.100343 4.662627 5.848763 2.563942 3.992582 4.851103 3.523503 7.963606 4.702646 9.289229 10.256212 9.843039 3.552005 11.526029 11.895738 4.911064 4.078703 2.484172 2.552460 4.200979 3.808313 1.798525 0.000000 8.606506 4.286572 2.110924 4.795513 2.830404 6.583507 6.507503 8.647715 3.378954 2.539729 4.592200 3.991142 1.106961 2.182065 6.116961 7.184787 8.463318 7.904622 3.856128 8.818721 4.932471 6.100932 5.253915 8.021463 7.238205 7.382650 3.723684 3.648129 2.866734 2.279584 5.475544 4.853026 4.210634 4.657467 0.000000 8.745978 3.049156 2.167585 4.651118 2.677900 6.615022 6.293685 8.188588 2.627295 3.006591 4.131704 4.379861 1.115768 2.180150 5.907751 6.716928 8.013204 7.869060 3.070920 8.562117 4.284872 5.150550 5.044657 8.415479 6.400688 6.868571 2.758609 2.530419 2.945483 3.367353 4.727505 4.627984 4.847887 5.141440 1.789740 0.000000 9.764068 2.434416 2.695779 5.125233 2.082741 7.437832 6.237671 8.211416 2.877815 4.155706 4.057870 5.050738 2.182506 1.102633 6.455333 7.028628 8.436234 8.712416 2.585334 9.232302 4.052506 4.987875 4.898962 9.582232 6.330987 6.838711 2.189018 3.534899 4.676332 4.510653 4.615925 3.962605 5.029555 6.086286 3.089433 2.575349 0.000000 9.794453 3.789270 2.786141 5.436519 2.115363 7.575942 6.235442 8.452950 3.717312 3.940205 4.719583 4.885230 2.183619 1.104144 6.826549 7.663312 9.048439 8.911202 3.337208 9.646534 4.548443 5.793966 4.903046 9.376766 6.988170 7.145022 3.462268 4.490309 4.689372 3.852143 5.559718 4.460578 4.623860 5.830913 2.475189 3.090777 1.788862 0.000000 11.469800 3.231970 4.373266 7.248875 1.019379 9.320409 3.908440 6.178055 5.221543 5.368154 6.564331 6.671998 3.037685 2.153291 8.630468 9.478308 10.850415 10.651534 2.095376 11.423780 2.635625 4.046445 2.604330 10.955516 5.010094 4.920255 4.896232 5.592551 5.741399 5.156899 7.281023 6.560216 6.653092 7.493969 2.987753 3.309546 2.967398 2.406749 0.000000 5.249285 7.884230 5.136445 2.785133 8.401097 3.433344 12.476780 14.225825 4.031575 5.161725 2.711379 4.238403 6.441544 7.108910 2.210362 1.091295 2.168729 3.854585 8.677170 3.438459 10.131429 10.649456 11.177862 6.070065 12.030039 12.861767 4.479801 4.119135 5.266931 6.176194 1.976582 3.148998 4.632888 4.643972 7.188722 6.547873 6.574884 7.403793 9.212797 0.000000 4.556445 10.255056 7.356173 4.646077 10.791120 3.899202 14.822910 16.530967 6.365924 7.048718 5.069387 5.925723 8.688539 9.502644 3.435751 2.168417 1.095655 3.402515 11.063125 2.171197 12.492445 12.961895 13.539434 5.832040 14.321818 15.182089 6.917118 6.274826 6.989471 7.989105 4.428778 5.493194 6.365185 5.915187 9.322126 8.742989 9.029811 9.777607 11.574450 2.484739 0.000000 2.616214 11.681099 8.142788 5.305417 11.856884 3.418808 15.891109 17.703418 7.518647 7.378095 6.300583 6.137266 9.493720 10.551166 3.913138 3.463161 2.205599 2.185026 12.310484 1.091112 13.713668 14.318725 14.610659 4.082696 15.651549 16.374058 8.329568 7.372512 7.222301 8.112624 6.020981 6.777503 6.624519 5.667224 9.869769 9.610955 10.318266 10.734311 12.502918 4.362312 2.550137 0.000000 13.448180 2.456488 6.804988 9.102777 4.037663 11.245755 3.923382 4.633237 6.648161 7.988017 8.052025 9.204398 5.680913 5.048705 10.260660 10.608294 11.895727 12.402730 2.658555 12.774008 2.164630 1.094784 3.408022 13.316945 2.182552 3.442215 5.924317 6.507950 7.922649 8.320212 8.179733 8.328088 9.518888 10.081070 6.255338 5.043815 4.836234 5.948649 4.563142 10.037048 12.312270 13.788818 0.000000 13.340054 4.148952 6.322051 9.194495 2.716922 11.233286 2.061931 4.394563 7.089098 7.246403 8.494289 8.617995 4.912159 4.106429 10.561191 11.386703 12.750822 12.553623 2.886399 13.328759 2.205829 3.438978 1.098537 12.778991 3.867340 3.301229 6.695049 7.322767 7.487006 6.976513 9.140954 8.526322 8.637303 9.388812 4.759574 4.925643 4.751909 4.364060 2.012688 11.092943 13.452858 14.400058 4.347391 0.000000 15.754924 4.893526 9.086252 11.517593 5.890589 13.608515 3.438788 2.731807 9.087770 10.177067 10.533509 11.498636 7.813598 7.165865 12.692495 13.093208 14.366367 14.774426 4.678536 15.198892 3.450079 2.175467 3.865322 15.530994 1.094991 2.199635 8.417215 8.908587 10.061030 10.362761 10.697523 10.805523 11.807567 12.322552 8.166186 7.186653 7.140611 7.945015 6.057398 12.551316 14.794738 16.204768 2.538080 4.961175 0.000000 2.046348 12.196087 7.973383 5.929547 11.588913 3.787003 15.367257 17.359273 8.162125 6.630903 7.396130 5.628277 9.101808 10.394190 5.164141 6.001869 5.679046 3.314148 12.386625 4.438971 13.642254 14.535912 14.154717 1.100437 15.753686 16.117951 9.229929 8.077583 6.462209 6.771743 7.778505 7.844295 6.051777 4.577651 8.947112 9.398613 10.636753 10.371813 11.900717 7.079634 6.600922 4.555570 14.321119 13.688868 16.494086 0.000000 2.132347 10.479201 6.371064 4.527262 9.935325 2.684768 13.655643 15.605459 6.562302 5.007691 5.984456 4.186829 7.433648 8.792233 3.971873 5.018223 5.034407 2.748181 10.675521 4.077225 11.909338 12.769869 12.453162 1.104236 13.977685 14.365514 7.653719 6.391020 4.712331 5.231332 6.413474 6.570683 4.832992 3.136842 7.304543 7.652640 9.049274 8.872427 10.275964 6.034268 6.062107 4.558324 12.552161 12.037791 14.703662 1.816400 0.000000 2.132662 10.923975 6.556912 4.557594 10.210438 2.697652 14.151748 16.226781 6.830584 5.287362 6.000749 4.118811 7.769485 8.941915 3.986406 5.022937 5.037535 2.755628 11.084264 4.082465 12.391690 13.354036 12.894048 1.104332 14.608072 14.952206 7.863173 6.944737 5.370607 5.413542 6.520172 6.298537 4.363806 3.123989 7.652110 8.213784 9.167130 8.821063 10.524347 6.030355 6.060468 4.560171 13.163630 12.386281 15.393072 1.815938 1.795519 0.000000 17.285768 7.073151 10.422546 13.200299 6.799467 15.219258 2.478229 1.017896 10.925219 11.332639 12.415654 12.774622 8.971415 8.270022 14.503161 15.195882 16.523714 16.485241 6.199415 17.170457 4.717350 4.495680 3.832567 16.764622 3.364777 2.064623 10.415983 10.908478 11.336857 11.146587 12.866367 12.567499 12.931687 13.508531 8.892027 8.625751 8.664358 8.706102 6.373158 14.811913 17.128860 18.213191 5.487245 4.445601 3.740731 17.645000 15.916999 16.503073 0.000000 17.512072 6.898957 10.722727 13.364866 7.208031 15.415237 3.275449 1.015586 10.995512 11.709564 12.485726 13.124310 9.320449 8.642221 14.609184 15.162394 16.461514 16.633414 6.301969 17.196425 4.823831 4.082925 4.429123 17.120275 2.701836 2.102129 10.406740 10.877226 11.629618 11.684155 12.792685 12.704342 13.365598 13.893132 9.418447 8.817326 8.852463 9.239714 7.019614 14.699629 16.976795 18.219138 4.847676 5.323480 2.546657 18.032544 16.259183 16.932939 1.762257 0.000000 0.7167269 0.0479555 0.0465226 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= 287 287 287 287 287 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 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= 14794 LenP2D= 45341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.16D-03 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= 273 274 275 276 276 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1177.32073831807 -1177.45073082042 -0.129992502355 -1177.53728727431 -0.086556453892 -1176.62378193590 0.913505338415 -1177.64086686826 -1.017084932365 -1177.70909281167 -0.068225943410 -1177.73036984477 -0.021277033095 -1177.73093096039 -0.000561115622 -1177.73119217535 -0.000261214955 -1177.73122730708 -0.000035131739 -1177.73130839370 -0.000081086618 -1177.73131184117 -0.000003447463 -1177.73130981568 0.000002025482 -1177.73131350095 -0.000003685270 -1177.73131362970 -0.000000128747 -1177.73131363287 -0.000000003170 -1177.73131363299 -0.000000000115 -1177.73131363307 -0.000000000086 -1177.73131363305 0.000000000022 -1177.73131363 19 1.172538352547e+03 -7.061089708824e+03 2.553090176111e+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. -1.73368841e+00 -4.82911195e-01 3.69853054e-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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007937986 0.003843958 0.010017528 0.025008188 0.051991279 -0.042007842 0.001661748 0.010196906 0.016093997 -0.009931103 0.008174352 0.010735928 0.008446829 0.003915118 -0.008268636 0.003905960 0.006034378 -0.004354862 -0.015044383 0.004276889 0.002151131 0.007831694 0.003077361 -0.000322038 -0.005011922 -0.008365644 -0.007178920 -0.000827360 -0.006192314 -0.006933001 0.005472552 -0.003590544 -0.011549907 0.009951379 -0.008115510 0.000652877 0.003084171 -0.008423074 -0.010801031 -0.006448915 0.001776648 -0.000072312 0.004170941 -0.011079334 0.002007964 -0.006373808 -0.003031098 -0.005267318 0.001200515 0.009671146 -0.005643170 -0.008857842 -0.000504268 -0.012058762 -0.015330855 -0.051933298 0.034116488 0.001795488 -0.002243357 0.004797671 0.006056950 -0.002885729 -0.001461509 0.002985455 0.005219017 -0.007968077 0.001316179 -0.003322563 0.000679355 0.005352985 0.004736531 0.003728050 -0.005192907 0.000722537 0.003999350 0.001874993 -0.009619708 0.011495335 0.004416061 -0.000965350 0.002071659 0.001572144 0.000926996 0.004357724 0.000502673 0.003456939 0.000012510 0.000590008 0.001567089 -0.001972085 -0.002909019 -0.005919329 0.003831170 -0.001711356 0.004443495 0.004432629 -0.002553103 0.004339981 0.002687377 -0.003875468 0.006050722 -0.005030888 0.001841043 -0.000937493 -0.003025287 0.000846920 0.002342647 -0.001345264 -0.004999186 -0.003554041 0.009176136 0.001122916 0.003491158 0.003903631 -0.007116356 -0.003699938 0.003866323 0.000422158 0.002030249 -0.003884722 0.000578639 0.002090366 -0.001599194 0.003861769 0.002696217 0.003527476 0.000904206 -0.000070815 0.000395138 0.000076133 0.001014548 -0.000597195 -0.005565064 0.002755268 -0.002693990 -0.000857018 -0.005969482 0.005084854 -0.005945376 -0.003787818 0.001945621 -0.000519591 -0.006825556 -0.001089112 0.003457085 -0.005638579 0.006293695 -0.009175139 0.005833046 -0.006936494 0.051991279 0.009496507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1177.73359819048 -1177.74810948020 -0.014511289719 -1177.74816865272 -0.000059172523 -1177.74819341181 -0.000024759090 -1177.74821794124 -0.000024529424 -1177.74811947466 0.000098466575 -1177.74812377576 -0.000004301095 -1177.74812282552 0.000000950241 -1177.74812391717 -0.000001091658 -1177.74812394621 -0.000000029041 -1177.74812394731 -0.000000001097 -1177.74812394767 -0.000000000360 -1177.74812394773 -0.000000000058 -1177.74812395 13 1.172094243154e+03 -6.971866828319e+03 2.508740179556e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780420 -18.726792 -14.026237 -14.025014 -14.015534 -14.001178 -13.992700 -13.979591 -10.000069 -9.991363 -9.978015 -9.969124 -9.949229 -9.933018 -9.930826 -9.930514 -9.922568 -9.921769 -9.920925 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0.154443 0.162360 0.164122 0.166849 0.171543 0.173570 0.176510 0.179561 0.186551 0.190178 0.195527 0.196657 0.200557 0.206751 0.211116 0.212536 0.215358 0.217838 0.225746 0.230937 0.235243 0.237258 0.238658 0.246535 0.254643 0.255381 0.263152 0.270522 0.277483 0.283325 0.294244 0.295686 0.299237 0.302143 0.306623 0.309798 0.318298 0.321378 0.326441 0.330997 0.331740 0.333996 0.347514 0.350851 0.352226 0.357955 0.360770 0.365882 0.371801 0.375363 0.383097 0.387122 0.390940 0.392057 0.392859 0.397592 0.400599 0.403665 0.412715 0.413736 0.418524 0.421888 0.432438 0.438027 0.443242 0.449001 0.458837 0.460753 0.468671 0.470891 0.475496 0.476126 0.486302 0.496101 0.503257 0.507897 0.518788 0.544071 0.554523 0.570635 0.572395 0.588172 0.598157 0.601812 0.614849 0.616099 0.624202 0.632082 0.636779 0.647986 0.660025 0.668643 0.681810 0.696870 0.711972 0.729644 0.736215 0.755468 0.774663 0.784227 0.794525 0.795753 0.816584 0.823104 0.831732 0.840480 0.846429 0.858585 0.875829 0.877914 0.888677 0.898244 0.899394 0.910936 0.914344 0.941436 0.949593 0.955581 0.965094 0.968784 0.971234 0.985694 0.993643 1.008025 1.013579 1.024313 1.036810 1.045550 1.059289 1.065490 1.075543 1.090328 1.095876 1.105726 1.113805 1.121215 1.136949 1.146991 1.152802 1.165199 1.186287 1.200129 1.203652 1.227460 1.245064 1.266283 1.277207 1.290022 1.313785 1.345671 1.359722 1.402695 1.420124 1.460190 1.483660 1.503980 1.525593 1.573115 1.585666 1.730726 1.782599 22.292681 22.317587 22.467898 22.492825 22.499716 22.528275 22.547673 22.552530 22.556209 22.571855 22.597574 22.614453 22.646227 22.657596 22.662851 22.678966 22.737593 22.753195 31.458115 31.504465 31.529774 31.539953 31.548791 31.594978 41.566416 41.577617 29.116327 29.117799 22.045562 22.046081 22.046393 22.046157 22.049267 22.045099 15.957295 15.957908 15.957041 15.958015 15.954848 15.958616 15.957480 15.958141 15.954660 15.957941 15.957757 15.957379 15.953299 15.957103 15.954787 15.956341 15.954853 15.954758 2.482885 2.416351 1.855215 1.814388 1.830680 2.060390 1.925745 1.956341 1.726172 1.647430 1.597132 1.504190 1.717743 1.699854 1.663321 1.664525 1.630223 1.501307 1.573989 1.653864 1.603134 1.634232 1.581113 1.436524 1.340117 1.338961 1.424624 1.363849 1.553123 1.354240 1.455270 1.240052 1.329511 1.280086 1.235351 1.323954 1.268955 1.286202 1.268789 1.180143 1.447058 1.256797 1.370642 1.444732 1.312434 1.336061 1.214529 1.442687 1.802607 1.707790 1.363543 1.297856 1.334171 1.173268 1.460303 1.342041 1.452530 1.506934 2.171305 1.278325 1.234574 1.936090 1.990194 1.882349 1.946686 2.299972 1.603745 1.675267 1.611752 1.805263 1.578739 1.663357 1.685082 2.034324 1.397921 1.327518 1.941869 1.434099 1.259523 1.210253 1.448567 1.273835 1.318316 1.942448 1.707844 1.284711 1.249022 1.352669 1.620412 1.283672 1.326498 1.262885 1.392693 1.261084 1.252100 1.617832 1.374896 1.461432 1.399463 1.702577 1.432017 1.519664 1.381769 1.439079 1.292814 1.634845 1.653403 1.477444 1.171826 1.523884 1.420281 1.444300 1.394481 1.569993 1.343054 1.227086 1.482399 1.480354 1.469624 1.460668 1.311972 1.603763 1.796140 1.378612 1.557197 1.871703 1.495961 1.745183 1.956964 1.697939 1.482690 1.804573 1.402895 1.736426 1.657969 1.918246 1.761250 1.640442 1.805375 1.813002 1.911636 1.855377 1.418623 1.845071 1.899014 2.393397 1.782533 1.659740 1.612973 2.353494 1.852645 2.167840 2.414358 2.304454 2.089277 2.095975 2.393698 1.948982 1.870732 2.254574 1.997029 1.959879 2.181742 2.390061 2.525619 2.285682 2.279871 2.226050 2.127047 2.053001 2.533616 1.915004 2.247418 2.125054 2.273030 2.663307 2.333756 2.591733 3.058229 2.525299 2.041904 1.907308 2.809333 2.229345 2.150100 2.133283 2.382310 2.242027 2.265308 1.963433 2.275511 2.340747 2.252046 2.528663 2.760983 2.603358 2.665091 2.553469 2.606924 2.609550 2.889672 2.629920 2.769210 2.862627 2.787374 2.821419 2.772077 2.676127 2.845709 3.016901 2.866847 2.727074 2.726808 2.858439 2.865886 2.877053 2.977735 2.866754 2.836900 2.846237 2.873567 2.802689 2.832466 2.672444 2.534252 2.679377 2.688845 2.648953 2.723519 2.577440 2.800383 2.681045 2.805181 2.727013 2.685341 2.657443 2.802175 2.751035 2.805928 2.798496 2.735669 2.892082 2.760824 3.231070 2.944351 3.179796 3.054441 3.323021 3.452346 3.620436 3.899289 3.320694 3.989987 3.865091 5.115634 5.416424 57.410689 57.407219 57.410163 57.406965 57.403923 57.391158 57.407614 57.399521 57.403071 57.413027 57.401108 57.377898 57.384252 57.394020 57.392473 57.390571 57.386399 57.385663 80.070651 80.072997 80.070805 80.071968 80.070253 80.071840 105.842185 105.843610 1.172094243154D+03 PT13788S 2017-11-29T07:01:23.000+01:00 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 N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.251452 -0.239993 -0.081933 -0.121542 -0.388507 -0.106035 -0.052122 -0.607501 -0.346540 -0.385173 -0.441483 -0.421237 -0.323638 -0.400130 0.225888 -0.337301 -0.150387 0.107374 0.134108 -0.360046 0.281389 -0.273623 -0.508766 -0.512942 -0.319284 0.150820 0.215902 0.212764 0.218604 0.207996 0.205262 0.231759 0.219027 0.236998 0.197423 0.222958 0.248951 0.234075 0.304194 0.215565 0.232367 0.255887 0.269336 0.253426 0.233475 0.228035 0.229606 0.231452 0.322266 0.302723 0.00000 -14.00118 -13.99270 -13.97959 -10.00007 -9.99136 -9.97801 -9.96912 -9.94923 -9.93302 -9.93083 -9.93051 -9.92257 -9.92177 -9.92092 -9.92039 -9.92022 -9.91888 -9.91869 -9.90774 -9.89196 -9.88819 -0.96291 -0.94005 -0.89452 -0.88538 -0.85031 -0.83941 -0.82742 -0.81775 -0.73910 -0.71695 -0.70419 -0.69620 -0.69235 -0.67121 -0.63827 -0.61463 -0.59756 -0.59173 -0.58279 -0.56489 -0.54592 -0.53685 -0.53292 -0.50444 -0.49893 -0.49570 -0.48166 -0.47820 -0.45772 -0.43707 -0.42980 -0.42747 -0.42324 -0.41994 -0.41240 -0.40694 -0.40404 -0.40196 -0.39801 -0.38397 -0.38042 -0.37812 -0.37098 -0.36610 -0.36363 -0.34712 -0.34567 -0.34229 -0.33717 -0.33596 -0.33124 -0.33037 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44 45 46 47 48 49 50 O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.265322 -0.299331 -0.084820 -0.153570 -0.385519 -0.131542 -0.050503 -0.626774 -0.355485 -0.368042 -0.377022 -0.384233 -0.321607 -0.403960 0.259180 -0.361461 -0.147566 0.118137 0.174204 -0.358409 0.249437 -0.243831 -0.458635 -0.513433 -0.319922 0.158783 0.223590 0.194961 0.189541 0.206838 0.204891 0.218813 0.207452 0.260228 0.195246 0.223497 0.250671 0.231584 0.299597 0.216993 0.227961 0.249231 0.282429 0.214839 0.224288 0.227235 0.227828 0.227704 0.330088 0.315737 0.00000 -2.22223550e+00 -4.02109475e-01 5.82857394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6484 -1.0221 1.4815 5.9282 -128.4297 -146.1347 -151.1350 -12.9157 -10.2398 -5.9486 13.4701 -4.2349 -9.2352 -12.9157 -10.2398 -5.9486 -789.9402 -39.6622 16.3611 -27.3767 134.0035 71.7635 47.7928 -17.7783 3.5929 -47.9876 -21175.1630 -1066.7796 -1107.3555 -1439.6138 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0.000046048 0.000072981 0.000053534 -0.000006362 0.000004827 0.000020673 -0.000008534 0.000093523 -0.000183607 0.000006376 -0.000020561 0.000000466 -0.000003011 0.000008805 0.000011096 -0.000016705 0.000005366 0.000018638 0.000043816 -0.000024328 -0.000006183 0.000005125 0.000007269 0.000009097 -0.000004871 0.000006886 -0.000002357 0.000001715 -0.000000497 -0.000000949 0.000006738 0.000008989 0.000013003 -0.000012854 0.000017540 0.000007994 0.000018089 0.000003103 0.000011194 -0.000000416 0.000009438 0.000016322 0.000007684 -0.000004778 0.000001795 0.000014973 -0.000015818 0.000020266 0.000013297 -0.000003943 0.000018402 -0.000003344 0.000005204 0.000002795 -0.000023724 -0.000108413 -0.000033912 0.000052355 -0.000002091 0.000000502 0.000008898 0.000005919 0.000003051 0.000006510 -0.000009571 0.000010906 -0.000003077 -0.000005110 0.000007299 0.000025005 0.000140523 0.000056319 -0.000078366 -0.000009289 -0.000001047 -0.000008293 -0.000001033 -0.000002404 0.000001651 0.000007932 0.000000300 0.000005418 0.000000956 0.000004928 -0.000002483 -0.000003540 0.000001979 -0.000000825 0.000009647 0.000017737 0.000028257 332.23159999999973 AuxInfo=1/0/N:24,17,16,20,22,25,14,13,9,10,11,12,23,21,26,15,18,19,8,5,7,6,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:50OO1NNNN2N2NCCCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s5s13;s4s6;s15;s16;s1s6;s2s5;s17s18;s19;s21;s7s21;s1;s22;s7s8s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s16;s17;s20;s22;s23;s25;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000218413 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H24N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.23159999999973 0 1 AuxInfo=1/0/N:24,17,16,20,22,25,14,13,9,10,11,12,23,21,26,15,18,19,8,5,7,6,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:50OO1NNNN2N2NCCCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s5s13;s4s6;s15;s16;s1s6;s2s5;s17s18;s19;s21;s7s21;s1;s22;s7s8s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s16;s17;s20;s22;s23;s25;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7522.inp" -scrdir="/scratch/" chk=000218413-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 000218413 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000254 0.000063 0.073294 0.024450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.102936e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2113.2842644265 308 720 308 95 95 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 0 332.23159999999973 AuxInfo=1/0/N:24,17,16,20,22,25,14,13,9,10,11,12,23,21,26,15,18,19,8,5,7,6,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:50OO1NNNN2N2NCCCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s5s13;s4s6;s15;s16;s1s6;s2s5;s17s18;s19;s21;s7s21;s1;s22;s7s8s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s16;s17;s20;s22;s23;s25;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.285288 0.000000 7.233555 4.463100 0.000000 4.714950 6.786932 2.881610 0.000000 10.998978 2.319718 3.802870 6.621420 0.000000 2.362773 9.014425 4.990852 2.353502 8.782417 0.000000 14.959576 4.879167 7.988663 10.795489 4.328625 12.850661 0.000000 16.898719 6.426095 10.042709 12.755553 6.459243 14.803578 2.332707 0.000000 7.078964 4.314829 1.483695 2.477263 4.433126 4.751844 8.541379 10.421699 0.000000 6.106118 5.763390 1.484629 2.483156 4.967814 4.049306 8.944463 11.008322 2.427963 0.000000 6.092914 5.704597 2.490916 1.472764 5.810657 3.740848 10.012209 11.914527 1.542015 2.902839 0.000000 4.911107 6.879177 2.476949 1.476826 6.224851 2.778093 10.356028 12.433400 2.887864 1.538334 2.475771 0.000000 8.510352 3.497472 1.480873 4.310505 2.512932 6.339997 6.549755 8.615890 2.468174 2.486981 3.823655 3.824569 0.000000 9.724951 2.809894 2.495755 5.268930 1.470585 7.470388 5.798496 7.917429 3.198352 3.787843 4.458013 4.893544 1.550864 0.000000 3.624608 8.005674 4.262500 1.396052 7.988204 1.377365 12.122019 14.032265 3.716220 3.698442 2.526126 2.502107 5.662708 6.650761 0.000000 4.158344 8.423273 5.208604 2.487439 8.736325 2.437769 12.842910 14.652207 4.318391 4.920130 2.993195 3.828582 6.574498 7.417113 1.429769 0.000000 3.660518 9.768900 6.547994 3.745676 10.119019 2.803600 14.190729 15.970326 5.696227 6.106003 4.402034 4.936817 7.908370 8.809207 2.441669 1.411456 0.000000 1.394925 10.216511 6.314774 3.595651 10.095300 1.348083 14.136789 16.048315 5.965665 5.376443 4.873459 4.122598 7.654590 8.789742 2.351561 2.763537 2.398072 0.000000 11.664030 1.276422 4.586302 7.227649 1.388003 9.424131 3.851370 5.682213 4.840124 5.809064 6.279935 7.059072 3.345980 2.489451 8.529947 9.118720 10.485490 10.687213 0.000000 2.392637 10.631765 7.061009 4.216898 10.775394 2.446734 14.833708 16.667517 6.440718 6.335861 5.220073 5.095261 8.422177 9.462891 2.823208 2.457118 1.409470 1.417006 11.243901 0.000000 13.008419 2.423066 5.982336 8.666904 2.471121 10.813338 2.456329 4.182667 6.297121 7.105672 7.761398 8.434777 4.638540 3.844478 9.963348 10.566841 11.918611 12.073990 1.499748 12.655508 0.000000 13.796005 2.832843 6.959775 9.465612 3.752332 11.604986 2.829042 3.711908 7.031968 8.100176 8.485829 9.400041 5.693857 4.992357 10.690309 11.159360 12.474977 12.811058 2.503762 13.285153 1.424865 0.000000 13.698241 3.737194 6.658426 9.473449 2.970115 11.557985 1.358643 3.575546 7.226039 7.660736 8.681077 9.043732 5.237000 4.440108 10.811342 11.538540 12.897184 12.852849 2.595431 13.545630 1.418130 2.419680 0.000000 1.472734 11.160126 6.935809 4.829403 10.602321 2.714085 14.457302 16.454010 7.081113 5.634602 6.295729 4.575603 8.109477 9.379771 4.090040 5.008257 4.840410 2.442559 11.382033 3.730780 12.667724 13.552696 13.222529 0.000000 15.081417 4.231117 8.270849 10.818302 4.919975 12.924190 2.454994 2.461734 8.402703 9.354897 9.870441 10.701538 6.947667 6.257966 12.043439 12.529873 13.834565 14.129561 3.799234 14.624808 2.450657 1.398431 2.770738 14.793953 0.000000 15.603366 5.062523 8.697446 11.401461 5.121061 13.477893 1.374119 1.380891 9.054103 9.704990 10.540644 11.107863 7.287611 6.568137 12.682182 13.293504 14.620505 14.726524 4.302221 15.331928 2.803134 2.431520 2.341306 15.190994 1.431164 0.000000 8.080792 3.558392 2.125460 3.421898 3.997377 5.736148 8.049835 9.867087 1.104094 3.389620 2.169804 3.887711 2.657601 2.851511 4.598295 4.982834 6.373737 6.910253 4.230426 7.261154 5.712024 6.370333 6.740694 8.142226 7.764438 8.489218 0.000000 6.981996 4.384692 2.154531 2.784432 4.793704 4.767903 8.611254 10.360626 1.119450 2.706812 2.178285 3.304036 2.807012 3.786594 3.806342 4.345760 5.625205 5.895478 4.999259 6.332762 6.364162 6.958416 7.355564 7.024495 8.295934 9.019489 1.794025 0.000000 5.953299 5.867546 2.164951 2.793156 5.316224 4.040711 9.031533 10.977172 2.720359 1.119476 3.322417 2.179226 2.833846 4.320541 3.789351 4.964765 6.053612 5.274727 5.980372 6.221043 7.198954 8.078896 7.804460 5.502239 9.298115 9.701580 3.728955 2.516679 0.000000 6.561139 6.167346 2.117957 3.427498 4.965420 4.708720 8.776032 10.918944 3.384910 1.105900 3.898391 2.166718 2.682539 3.900998 4.574305 5.874983 7.005553 6.014427 5.983863 7.102852 7.172710 8.288515 7.526192 5.861095 9.471497 9.658911 4.222749 3.716815 1.801933 0.000000 6.258045 5.950530 3.426173 2.122134 6.443289 4.010466 10.518306 12.293977 2.157787 3.864972 1.101010 3.417201 4.616531 5.180985 2.657875 2.579255 3.947803 4.934757 6.710622 4.987610 8.174696 8.739974 9.214838 6.690821 10.128581 10.923719 2.503299 2.439918 4.078111 4.913125 0.000000 6.579112 5.913487 2.789964 2.132093 5.843788 4.268738 10.130025 12.099744 2.175068 3.375378 1.111663 2.822001 4.104351 4.420620 3.112613 3.509418 4.878959 5.383172 6.419488 5.714380 7.917824 8.715553 8.779800 6.754056 10.103382 10.720776 2.456403 3.091952 4.060591 4.188582 1.793889 0.000000 5.409864 7.123659 2.748639 2.124931 6.266511 3.382015 10.477317 12.633861 3.328634 2.165431 2.796214 1.111808 4.080019 4.870566 3.092957 4.306273 5.414780 4.661028 7.224213 5.600978 8.612504 9.661517 9.146881 5.037870 10.964628 11.305335 4.145645 4.017856 3.088967 2.448321 3.811814 2.688239 0.000000 4.070811 7.820130 3.439890 2.094459 7.115576 2.257971 11.125196 13.195223 3.862672 2.192133 3.397664 1.100343 4.662628 5.848763 2.563942 3.992582 4.851103 3.523503 7.963606 4.702645 9.289229 10.256212 9.843039 3.552004 11.526029 11.895739 4.911064 4.078703 2.484172 2.552461 4.200980 3.808314 1.798525 0.000000 8.606506 4.286572 2.110925 4.795514 2.830404 6.583507 6.507502 8.647714 3.378955 2.539729 4.592200 3.991143 1.106962 2.182065 6.116962 7.184788 8.463318 7.904623 3.856128 8.818721 4.932471 6.100932 5.253914 8.021463 7.238205 7.382651 3.723684 3.648129 2.866733 2.279583 5.475544 4.853027 4.210634 4.657468 0.000000 8.745978 3.049156 2.167584 4.651119 2.677900 6.615022 6.293684 8.188588 2.627296 3.006591 4.131704 4.379861 1.115767 2.180149 5.907751 6.716929 8.013204 7.869060 3.070920 8.562117 4.284872 5.150550 5.044657 8.415479 6.400687 6.868572 2.758608 2.530419 2.945483 3.367353 4.727504 4.627983 4.847887 5.141440 1.789740 0.000000 9.764068 2.434417 2.695779 5.125234 2.082741 7.437832 6.237671 8.211416 2.877816 4.155706 4.057870 5.050739 2.182505 1.102633 6.455333 7.028629 8.436234 8.712417 2.585334 9.232302 4.052506 4.987875 4.898962 9.582232 6.330987 6.838711 2.189019 3.534899 4.676331 4.510653 4.615925 3.962605 5.029555 6.086287 3.089433 2.575349 0.000000 9.794454 3.789270 2.786141 5.436519 2.115362 7.575942 6.235442 8.452949 3.717312 3.940205 4.719583 4.885230 2.183619 1.104144 6.826549 7.663312 9.048440 8.911203 3.337207 9.646535 4.548442 5.793966 4.903045 9.376766 6.988169 7.145022 3.462268 4.490308 4.689371 3.852142 5.559718 4.460578 4.623861 5.830913 2.475189 3.090776 1.788861 0.000000 11.469801 3.231970 4.373266 7.248876 1.019379 9.320409 3.908440 6.178054 5.221544 5.368155 6.564332 6.671998 3.037686 2.153291 8.630469 9.478309 10.850415 10.651535 2.095376 11.423781 2.635625 4.046445 2.604330 10.955516 5.010094 4.920255 4.896232 5.592550 5.741399 5.156899 7.281023 6.560216 6.653093 7.493970 2.987753 3.309546 2.967398 2.406749 0.000000 5.249285 7.884230 5.136446 2.785133 8.401097 3.433345 12.476780 14.225825 4.031575 5.161725 2.711380 4.238403 6.441545 7.108911 2.210363 1.091295 2.168728 3.854585 8.677170 3.438459 10.131430 10.649456 11.177862 6.070064 12.030039 12.861768 4.479802 4.119136 5.266932 6.176194 1.976583 3.148999 4.632888 4.643972 7.188722 6.547873 6.574884 7.403794 9.212798 0.000000 4.556445 10.255056 7.356174 4.646077 10.791121 3.899203 14.822911 16.530967 6.365924 7.048718 5.069387 5.925723 8.688539 9.502645 3.435752 2.168417 1.095655 3.402515 11.063125 2.171197 12.492446 12.961895 13.539435 5.832040 14.321818 15.182090 6.917118 6.274827 6.989471 7.989105 4.428779 5.493194 6.365185 5.915187 9.322126 8.742989 9.029812 9.777607 11.574450 2.484739 0.000000 2.616215 11.681098 8.142788 5.305416 11.856883 3.418808 15.891108 17.703417 7.518646 7.378094 6.300582 6.137266 9.493720 10.551166 3.913137 3.463160 2.205599 2.185025 12.310483 1.091111 13.713668 14.318725 14.610659 4.082696 15.651548 16.374058 8.329568 7.372511 7.222301 8.112624 6.020981 6.777503 6.624518 5.667223 9.869768 9.610955 10.318266 10.734310 12.502918 4.362311 2.550137 0.000000 13.448180 2.456487 6.804987 9.102777 4.037663 11.245754 3.923381 4.633236 6.648161 7.988016 8.052025 9.204398 5.680912 5.048704 10.260660 10.608294 11.895727 12.402730 2.658554 12.774008 2.164630 1.094783 3.408022 13.316944 2.182551 3.442215 5.924317 6.507949 7.922649 8.320211 8.179733 8.328088 9.518888 10.081069 6.255337 5.043814 4.836234 5.948648 4.563141 10.037048 12.312270 13.788817 0.000000 13.340054 4.148952 6.322051 9.194496 2.716923 11.233286 2.061930 4.394563 7.089099 7.246403 8.494289 8.617995 4.912159 4.106429 10.561191 11.386704 12.750822 12.553623 2.886399 13.328760 2.205828 3.438978 1.098537 12.778991 3.867340 3.301229 6.695050 7.322767 7.487006 6.976513 9.140954 8.526322 8.637304 9.388813 4.759574 4.925643 4.751909 4.364059 2.012688 11.092944 13.452859 14.400058 4.347391 0.000000 15.754924 4.893526 9.086252 11.517594 5.890590 13.608516 3.438788 2.731808 9.087771 10.177068 10.533510 11.498637 7.813598 7.165865 12.692496 13.093208 14.366367 14.774427 4.678537 15.198893 3.450080 2.175468 3.865323 15.530994 1.094992 2.199635 8.417215 8.908587 10.061030 10.362761 10.697523 10.805523 11.807568 12.322553 8.166187 7.186653 7.140612 7.945015 6.057398 12.551316 14.794739 16.204768 2.538080 4.961175 0.000000 2.046347 12.196087 7.973383 5.929547 11.588913 3.787002 15.367256 17.359272 8.162125 6.630903 7.396130 5.628276 9.101808 10.394190 5.164140 6.001869 5.679046 3.314147 12.386625 4.438970 13.642254 14.535911 14.154716 1.100438 15.753686 16.117951 9.229928 8.077583 6.462209 6.771743 7.778505 7.844295 6.051777 4.577650 8.947111 9.398613 10.636753 10.371813 11.900718 7.079634 6.600922 4.555570 14.321118 13.688869 16.494086 0.000000 2.132346 10.479201 6.371065 4.527261 9.935325 2.684767 13.655643 15.605459 6.562302 5.007691 5.984455 4.186829 7.433648 8.792233 3.971872 5.018222 5.034407 2.748180 10.675521 4.077224 11.909338 12.769868 12.453162 1.104235 13.977685 14.365515 7.653718 6.391020 4.712331 5.231332 6.413474 6.570683 4.832991 3.136842 7.304543 7.652640 9.049274 8.872427 10.275965 6.034267 6.062107 4.558323 12.552160 12.037791 14.703662 1.816400 0.000000 2.132661 10.923975 6.556913 4.557594 10.210438 2.697652 14.151748 16.226781 6.830584 5.287362 6.000749 4.118810 7.769485 8.941916 3.986405 5.022937 5.037536 2.755628 11.084264 4.082464 12.391691 13.354036 12.894048 1.104332 14.608072 14.952207 7.863173 6.944738 5.370608 5.413543 6.520173 6.298538 4.363806 3.123989 7.652111 8.213785 9.167131 8.821063 10.524348 6.030355 6.060468 4.560171 13.163629 12.386282 15.393073 1.815938 1.795519 0.000000 17.285768 7.073151 10.422545 13.200300 6.799467 15.219258 2.478229 1.017896 10.925219 11.332640 12.415654 12.774622 8.971415 8.270021 14.503161 15.195882 16.523714 16.485241 6.199415 17.170457 4.717350 4.495680 3.832568 16.764621 3.364778 2.064623 10.415983 10.908478 11.336857 11.146587 12.866366 12.567499 12.931687 13.508531 8.892027 8.625751 8.664358 8.706102 6.373157 14.811913 17.128861 18.213190 5.487245 4.445600 3.740731 17.645000 15.916999 16.503074 0.000000 17.512072 6.898956 10.722727 13.364866 7.208032 15.415237 3.275449 1.015586 10.995512 11.709564 12.485726 13.124310 9.320448 8.642220 14.609184 15.162394 16.461514 16.633413 6.301969 17.196425 4.823830 4.082925 4.429123 17.120274 2.701836 2.102128 10.406740 10.877225 11.629618 11.684154 12.792685 12.704341 13.365598 13.893131 9.418447 8.817326 8.852463 9.239713 7.019613 14.699629 16.976795 18.219137 4.847675 5.323479 2.546657 18.032543 16.259182 16.932939 1.762257 0.000000 C18H24N6O2 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 0 332.23159999999973 AuxInfo=1/0/N:24,17,16,20,22,25,14,13,9,10,11,12,23,21,26,15,18,19,8,5,7,6,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,25.1/rA:50OO1NNNN2N2NCCCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4s9;s4s10;s3;s5s13;s4s6;s15;s16;s1s6;s2s5;s17s18;s19;s21;s7s21;s1;s22;s7s8s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s16;s17;s20;s22;s23;s25;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7167268 0.0479555 0.0465226 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= 14794 LenP2D= 45341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.16D-03 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= 272 272 273 274 275 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1177.33834963380 -1177.45942008358 -0.121070449784 -1177.50909952136 -0.049679437776 -1176.97962950708 0.529470014277 -1177.70683816252 -0.727208655431 -1177.74104933323 -0.034211170712 -1177.74775974992 -0.006710416690 -1177.74809333460 -0.000333584685 -1177.74813360187 -0.000040267269 -1177.74814169179 -0.000008089920 -1177.74810029192 0.000041399872 -1177.74810412910 -0.000003837179 -1177.74810111441 0.000003014692 -1177.74810470620 -0.000003591792 -1177.74810482314 -0.000000116946 -1177.74810482473 -0.000000001586 -1177.74810482485 -0.000000000122 -1177.74810482489 -0.000000000034 -1177.74810482 18 1.172094381314e+03 -6.971867237360e+03 2.508740486794e+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= 580000000 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= 2.02D-14 1.00D-09 XBig12= 7.57D+02 1.61D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.67D+02 2.38D+00. 150 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 8.11D-01 1.22D-01. 150 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 3.36D-04 1.69D-03. 97 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 4.53D-08 2.45D-05. 11 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 4.33D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.46D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 711 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.223 -10.905 235.516 -4.604 -11.247 153.809 629.427 -35.657 480.649 -1.419 -40.661 271.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6186.400S 2017-11-29T07:27:24.000+01:00 -18.78041 -18.72679 -14.02623 -14.02502 -14.01552 -14.00118 -13.99269 -13.97958 -10.00007 -9.99137 -9.97800 -9.96911 -9.94923 -9.93302 -9.93083 -9.93051 -9.92257 -9.92177 -9.92093 -9.92039 -9.92022 -9.91888 -9.91869 -9.90774 -9.89195 -9.88818 -0.96290 -0.94005 -0.89452 -0.88538 -0.85030 -0.83940 -0.82742 -0.81774 -0.73910 -0.71695 -0.70419 -0.69620 -0.69235 -0.67120 -0.63827 -0.61463 -0.59756 -0.59173 -0.58279 -0.56488 -0.54592 -0.53684 -0.53292 -0.50444 -0.49893 -0.49570 -0.48166 -0.47820 -0.45772 -0.43706 -0.42980 -0.42747 -0.42324 -0.41994 -0.41240 -0.40694 -0.40404 -0.40195 -0.39800 -0.38397 -0.38041 -0.37811 -0.37098 -0.36610 -0.36363 -0.34712 -0.34567 -0.34229 -0.33717 -0.33596 -0.33124 -0.33037 -0.31564 -0.31220 -0.30614 -0.29497 -0.28413 -0.28171 -0.27880 -0.25999 -0.24866 -0.22086 -0.21642 -0.20905 -0.20595 -0.20011 -0.19741 -0.17019 -0.15934 -0.06683 -0.06084 -0.03318 -0.01288 0.01644 0.04200 0.05338 0.06220 0.07440 0.08236 0.09321 0.09411 0.09738 0.10133 0.10392 0.10704 0.11221 0.11329 0.11587 0.12600 0.13036 0.13300 0.13752 0.13965 0.14370 0.15065 0.15445 0.16235 0.16412 0.16685 0.17155 0.17358 0.17651 0.17957 0.18655 0.19019 0.19554 0.19666 0.20055 0.20676 0.21112 0.21255 0.21537 0.21785 0.22575 0.23095 0.23524 0.23726 0.23865 0.24652 0.25466 0.25538 0.26316 0.27052 0.27748 0.28333 0.29426 0.29568 0.29924 0.30214 0.30663 0.30979 0.31832 0.32136 0.32644 0.33101 0.33173 0.33402 0.34753 0.35087 0.35223 0.35796 0.36078 0.36588 0.37183 0.37537 0.38310 0.38714 0.39098 0.39204 0.39288 0.39758 0.40062 0.40366 0.41272 0.41374 0.41853 0.42190 0.43240 0.43805 0.44328 0.44902 0.45884 0.46080 0.46867 0.47092 0.47551 0.47613 0.48632 0.49612 0.50326 0.50790 0.51879 0.54409 0.55454 0.57065 0.57241 0.58819 0.59817 0.60181 0.61487 0.61612 0.62422 0.63207 0.63676 0.64797 0.66001 0.66866 0.68182 0.69694 0.71198 0.72966 0.73622 0.75549 0.77469 0.78424 0.79454 0.79575 0.81660 0.82314 0.83174 0.84048 0.84640 0.85858 0.87583 0.87790 0.88867 0.89825 0.89939 0.91093 0.91434 0.94143 0.94961 0.95558 0.96508 0.96878 0.97123 0.98570 0.99363 1.00802 1.01358 1.02434 1.03683 1.04556 1.05930 1.06550 1.07555 1.09034 1.09588 1.10572 1.11381 1.12118 1.13694 1.14700 1.15279 1.16520 1.18630 1.20012 1.20365 1.22749 1.24506 1.26630 1.27723 1.29001 1.31380 1.34567 1.35970 1.40271 1.42016 1.46019 1.48365 1.50395 1.52562 1.57312 1.58565 1.73074 1.78261 22.29268 22.31759 22.46790 22.49283 22.49972 22.52828 22.54767 22.55253 22.55621 22.57186 22.59758 22.61445 22.64623 22.65760 22.66285 22.67897 22.73759 22.75320 31.45811 31.50447 31.52978 31.53996 31.54879 31.59499 41.56643 41.57761 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 N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.265352 -0.299325 -0.084819 -0.153856 -0.385552 -0.131576 -0.050459 -0.626729 -0.355870 -0.367774 -0.376662 -0.384345 -0.321740 -0.403851 0.259382 -0.361472 -0.147576 0.118183 0.174191 -0.358326 0.249459 -0.243664 -0.458716 -0.513441 -0.319938 0.158656 0.223690 0.195002 0.189527 0.206807 0.204841 0.218710 0.207496 0.260238 0.195261 0.223515 0.250661 0.231552 0.299609 0.216961 0.227954 0.249221 0.282383 0.214853 0.224306 0.227235 0.227836 0.227685 0.330088 0.315740 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 N N N N N N C C C C C C C C C C C C C C C C C C -0.265352 -0.299325 -0.084819 -0.153856 -0.085944 -0.131576 -0.050459 0.019099 0.062823 0.028559 0.046890 0.083389 0.097036 0.078363 0.259382 -0.144511 0.080378 0.118183 0.174191 -0.109105 0.249459 0.038720 -0.243863 0.169315 -0.095632 0.158656 0.00000 2.21594271e+00 -7.23081602e-01 -8.09469777e-02 4.01222997e+02 -1.09046430e+01 2.35516387e+02 -4.60356312e+00 -1.12468637e+01 1.53808682e+02 -15.9867 -2.5588 0.0007 0.0009 0.0014 2.8595 5.2852 9.3480 13.1757 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 -15.2829 9.1747 13.1128 25.4225 28.4785 43.4604 55.2321 75.3712 100.4508 105.4193 117.6676 144.4875 166.0724 170.3287 200.3129 212.0119 231.4473 246.0901 261.3877 281.7449 292.3603 305.3671 320.9812 364.0307 372.7552 400.1614 404.8869 407.7835 408.0565 443.6155 456.0881 464.0129 473.3868 476.0226 489.5646 507.7571 551.2372 560.6529 595.4254 612.1126 625.0410 636.5806 652.6772 679.0347 701.9133 711.3726 740.2713 771.4244 773.8615 775.9937 823.0671 829.7367 834.5635 840.5141 844.4489 847.0711 906.6775 938.3550 939.5756 959.9324 961.7923 976.3348 996.0731 999.1638 1008.3164 1009.2807 1016.0178 1045.7231 1052.6876 1066.4276 1076.9736 1077.9366 1102.5737 1113.0320 1136.8970 1142.5260 1147.4454 1149.6352 1158.0664 1173.6577 1191.3872 1202.4217 1226.6986 1247.7874 1266.9323 1274.2527 1279.0745 1299.1065 1306.0966 1316.3791 1322.4983 1330.2086 1340.3329 1343.3592 1354.8342 1357.1967 1361.5988 1376.2797 1383.9385 1391.1749 1391.8703 1396.4071 1443.1168 1443.9892 1449.8076 1453.9923 1455.9652 1458.4386 1466.8388 1467.5841 1477.4413 1478.0856 1483.0144 1510.6570 1541.8766 1568.9024 1588.4351 1591.2422 1601.6226 1624.5993 2861.3953 2868.3255 2902.7456 2944.2058 2947.7683 2988.5110 3019.9461 3025.4661 3033.1492 3055.7730 3083.9794 3087.7703 3094.7140 3094.9518 3096.6236 3128.5040 3140.1227 3140.3689 3166.4064 3180.6955 3194.5896 3551.1358 3571.3202 3706.1155 4.1185 5.8208 5.1381 5.6461 5.4428 3.1116 4.2663 5.1981 4.8493 3.5936 3.9457 3.2727 1.2498 3.1873 2.6454 3.8988 3.3568 3.3296 2.3900 3.7471 2.9372 5.0675 3.4721 2.8126 3.9661 1.8733 1.7153 3.8556 2.0808 4.5408 3.7011 3.5025 2.6063 1.9442 4.2154 1.2157 1.6850 5.1224 5.0107 2.7771 4.1333 6.7618 4.8346 4.4908 5.2660 1.5980 1.6544 2.9235 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