Gaussian 09 GINC-KIMIK2019 CBGUSER 000288930 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 318.2661999999998 0 1 AuxInfo=1/0/N:17,10,26,20,25,23,24,18,19,21,22,15,16,11,12,13,14,9,7,8,6,5,4,2,3,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2/rA:49NNN2CCC3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s4;s1;s6;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s18s19;s13;s14;s15;s16;s21s22;s23s24;s4;s5;s2;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13827.inp" -scrdir="/scratch/" chk=000288930.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 000288930 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 3 4 8 5 10 29 6 5 7 27 6 28 9 11 12 13 14 15 16 17 30 31 18 32 19 33 21 34 22 35 23 36 24 37 38 39 40 20 41 20 42 43 25 44 25 45 26 46 26 47 48 49 1.3799 1.5145 1.4348 1.476 1.4969 1.0264 1.3163 1.5805 1.5093 1.1183 1.5437 1.1181 1.4656 1.4031 1.4025 1.4093 1.4107 1.4055 1.4087 1.5264 1.1146 1.1123 1.3976 1.0882 1.3973 1.0907 1.3962 1.0865 1.3936 1.0903 1.3969 1.093 1.3958 1.0914 1.0959 1.0962 1.0994 1.3984 1.0889 1.3986 1.0894 1.0885 1.3973 1.0896 1.3996 1.0898 1.3981 1.0886 1.3987 1.0886 1.0865 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 5 5 10 1 1 1 1 5 5 7 2 2 2 4 4 6 3 3 5 4 4 11 1 1 13 6 6 15 2 2 2 17 17 30 7 7 18 7 7 19 8 8 21 8 8 22 9 9 23 9 9 24 10 10 10 38 38 39 11 11 20 12 12 20 18 18 19 13 13 25 14 14 25 15 15 26 16 16 26 21 21 22 23 23 24 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 8 8 10 29 29 6 5 7 27 7 27 27 4 6 28 6 28 28 5 9 9 11 12 12 13 14 14 15 16 16 17 30 31 30 31 31 18 32 32 19 33 33 21 34 34 22 35 35 23 36 36 24 37 37 38 39 40 39 40 40 20 41 41 20 42 42 19 43 43 25 44 44 25 45 45 26 46 46 26 47 47 22 48 48 24 49 49 110.7346 118.3509 122.5211 113.2978 110.9291 111.1918 111.1876 102.4034 115.0615 106.3893 110.7208 111.1707 110.7706 114.9564 110.3218 109.0652 101.2586 110.8284 110.1778 112.5237 123.4075 124.0501 119.1854 121.1302 119.6677 119.0536 120.7269 120.0248 120.9899 119.7182 119.2899 109.8389 107.1378 113.1021 110.0579 109.9901 106.6078 120.0552 120.3918 119.5528 120.0517 120.1265 119.8199 119.4114 121.0515 119.5371 119.5119 120.2803 120.2052 120.1098 120.2465 119.6371 120.236 119.8433 119.9201 112.3228 110.9694 111.2883 107.5155 107.2315 107.2677 120.1836 119.8514 119.9648 120.2115 119.7774 120.011 119.8298 120.0946 120.0754 120.7761 119.3553 119.8687 120.7076 119.4814 119.811 120.3703 119.6677 119.9618 120.2038 119.7943 120.0019 119.568 120.2639 120.1681 119.7893 120.1245 120.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 4 8 3 3 3 8 8 8 3 3 4 4 10 10 10 29 29 29 5 5 5 29 29 29 1 1 1 1 1 7 7 7 27 27 27 1 1 5 5 27 27 2 2 4 4 28 28 3 3 5 5 4 4 12 12 4 4 11 11 1 1 14 14 1 1 13 13 6 6 16 16 6 6 15 15 2 2 2 30 30 30 31 31 31 7 7 32 32 7 7 33 33 8 8 34 34 8 8 35 35 9 9 36 36 9 9 37 37 11 11 41 41 12 12 42 42 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 10 10 10 10 10 10 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 6 6 5 7 27 5 7 27 13 14 13 14 4 6 28 4 6 28 17 30 31 17 30 31 5 9 2 6 28 2 6 28 2 6 28 11 12 11 12 11 12 3 9 3 9 3 9 15 16 15 16 18 32 18 32 19 33 19 33 21 34 21 34 22 35 22 35 23 36 23 36 24 37 24 37 38 39 40 38 39 40 38 39 40 20 41 20 41 20 42 20 42 25 44 25 44 25 45 25 45 26 46 26 46 26 47 26 47 19 43 19 43 18 43 18 43 22 48 22 48 21 48 21 48 24 49 24 49 23 49 23 49 12.1032 161.1354 -14.1568 106.0261 -130.9085 -161.6736 -41.4907 81.5747 -173.9259 11.1431 -28.7265 156.3425 -69.0628 177.2346 56.092 56.8161 -56.8865 -178.0291 167.5891 -72.8859 44.2895 41.8505 161.3755 -81.4491 -4.2435 177.2771 -108.2829 10.613 127.4868 128.5623 -112.5418 4.332 4.9824 123.8783 -119.2479 135.8306 -45.6586 -108.676 69.8348 15.1338 -166.3554 117.4766 -64.0554 -4.697 173.771 -122.046 56.422 -168.0395 12.472 13.6558 -165.8327 178.4883 -1.6846 -0.0446 179.7825 -178.636 1.8712 -0.1322 -179.6251 -174.9174 5.1746 0.05 -179.858 174.7505 -4.6671 -0.1315 -179.5491 -179.2071 1.735 0.2836 -178.7743 179.2353 -1.0442 -0.2619 179.4585 -67.3401 172.2766 52.9029 174.9355 54.5522 -64.8215 57.7675 -62.6157 178.0106 0.1245 179.9676 -179.704 0.1391 0.2301 -179.6588 179.7245 -0.1643 -0.0138 -179.9601 179.8956 -0.0507 0.1781 -179.8656 179.5962 -0.4476 -0.0653 -179.8919 178.9984 -0.8282 0.0211 179.9441 -179.6991 0.2239 -0.0274 179.8244 -179.8704 -0.0185 -0.1501 179.998 179.7386 -0.1133 0.0589 -179.9709 -179.9951 -0.0249 -0.1422 179.8876 179.9017 -0.0685 -0.1777 179.9586 179.6484 -0.2153 0.1996 -179.9367 -179.7233 0.1404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17749 LenP2D= 54858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.50D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00318 0.00407 0.00425 0.00534 0.00702 0.01064 0.01115 0.01330 0.01497 0.01557 0.01766 0.01815 0.01879 0.01986 0.02023 0.02051 0.02061 0.02065 0.02071 0.02081 0.02090 0.02093 0.02105 0.02106 0.02109 0.02109 0.02111 0.02114 0.02115 0.02117 0.02123 0.02124 0.02127 0.02128 0.02133 0.02140 0.02149 0.04003 0.04207 0.04915 0.05227 0.05466 0.05585 0.05609 0.05867 0.06220 0.06678 0.09023 0.11664 0.12672 0.12732 0.14301 0.15779 0.15945 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16005 0.16014 0.16016 0.16059 0.16110 0.19828 0.21855 0.21969 0.21992 0.22002 0.22006 0.22008 0.22038 0.22768 0.22905 0.23479 0.23488 0.23681 0.24180 0.24736 0.24949 0.26053 0.27312 0.27638 0.28490 0.28771 0.29878 0.31800 0.31944 0.32128 0.32181 0.32326 0.32531 0.33770 0.34128 0.34162 0.34535 0.34656 0.34723 0.34808 0.34848 0.34863 0.34879 0.34943 0.34969 0.34972 0.34985 0.35008 0.35032 0.35222 0.35354 0.36200 0.36795 0.39509 0.41250 0.41484 0.41636 0.41680 0.41716 0.41919 0.43415 0.44812 0.44848 0.44971 0.45155 0.45356 0.45688 0.45846 0.45966 0.46019 0.46143 0.46527 0.46831 0.52277 0.59069 RFO step: Lambda=-8.16446908D-08. 1 2 0.00109885 0.00000051 0.00000047 0.00000036 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 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2.09284 2.07611 2.10313 2.10395 2.08474 2.09979 2.09865 0.09678 -3.00291 -0.20425 1.91339 -2.21869 2.89277 -1.27278 0.87833 -3.11538 0.03432 0.07391 -3.05957 -1.18345 3.08829 0.95006 1.18678 -0.82466 -2.96290 -3.05045 -0.95234 1.09057 0.86434 2.96246 -1.27782 0.06822 -3.07655 -1.88861 0.21586 2.27195 2.27056 -1.90817 0.14793 0.13863 2.24309 -1.98400 2.66128 -0.54124 -1.61769 1.46297 0.50733 -2.69519 1.98335 -1.15494 -0.18621 2.95868 -2.20426 0.94064 -3.06331 0.09258 0.07469 -3.05260 3.08152 -0.06454 -0.00046 3.13667 -3.07841 0.07912 0.00255 -3.12311 -3.12957 0.03543 0.00399 -3.11420 3.13367 -0.00344 0.00012 -3.13698 -3.12231 0.05767 0.00528 -3.09793 3.12721 -0.00748 -0.00037 -3.13506 -1.08093 3.11423 1.01164 3.12610 1.03808 -1.06451 1.10038 -0.98763 -3.09022 -0.00281 3.13442 -3.13993 -0.00270 -0.00138 -3.13774 3.12416 -0.01220 -0.00395 -3.13862 3.11446 -0.02021 -0.00437 -3.14105 3.13263 -0.00406 -0.00528 -3.14031 3.09743 -0.03760 -0.00459 -3.14054 3.12996 -0.00599 0.00398 3.13964 -3.13325 0.00241 -0.00190 -3.13756 3.13445 -0.00121 -0.00024 -3.14018 3.13437 -0.00557 0.00442 -3.13882 3.14107 -0.00217 0.00029 -3.14064 3.13530 -0.00563 0.00463 -3.13762 3.14057 -0.00168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000012 0.004636 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.318551e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 3 4 8 5 10 29 6 5 7 27 6 28 9 11 12 13 14 15 16 17 30 31 18 32 19 33 21 34 22 35 23 36 24 37 38 39 40 20 41 20 42 43 25 44 25 45 26 46 26 47 48 49 1.3911 1.4884 1.4091 1.4663 1.4758 1.0279 1.3317 1.5968 1.5259 1.1073 1.538 1.1063 1.466 1.4177 1.4169 1.4235 1.4238 1.4245 1.4272 1.5381 1.1085 1.1197 1.4126 1.0982 1.4122 1.0959 1.4106 1.0941 1.4081 1.0924 1.4107 1.0943 1.4073 1.0947 1.1068 1.1047 1.1038 1.4143 1.0959 1.4144 1.0957 1.0957 1.4136 1.0961 1.4164 1.0962 1.4141 1.096 1.4175 1.096 1.095 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 5 5 10 1 1 1 1 5 5 7 2 2 2 4 4 6 3 3 5 4 4 11 1 1 13 6 6 15 2 2 2 17 17 30 7 7 18 7 7 19 8 8 21 8 8 22 9 9 23 9 9 24 10 10 10 38 38 39 11 11 20 12 12 20 18 18 19 13 13 25 14 14 25 15 15 26 16 16 26 21 21 22 23 23 24 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 8 8 10 29 29 6 5 7 27 7 27 27 4 6 28 6 28 28 5 9 9 11 12 12 13 14 14 15 16 16 17 30 31 30 31 31 18 32 32 19 33 33 21 34 34 22 35 35 23 36 36 24 37 37 38 39 40 39 40 40 20 41 41 20 42 42 19 43 43 25 44 44 25 45 45 26 46 46 26 47 47 22 48 48 24 49 49 113.1223 120.7448 126.0842 117.2616 113.4696 113.7031 109.4504 101.6451 113.3374 110.0062 112.7992 109.0251 109.7344 116.4447 111.0642 107.5587 101.3344 108.7275 111.6868 112.703 122.0611 125.2356 119.5824 121.2317 119.0949 120.2231 120.345 119.4302 120.6319 120.7218 118.6413 110.8126 107.7546 112.9761 109.8534 109.0699 106.2425 120.6017 119.6225 119.7753 120.351 119.4674 120.1753 119.8912 120.5153 119.58 119.8294 118.8951 121.275 120.5034 119.0802 120.3796 120.5623 118.7078 120.7287 111.17 110.727 110.4308 107.6669 108.0294 108.7127 120.0353 119.9386 120.0256 120.322 119.737 119.9404 119.5946 120.1829 120.2215 120.8924 119.0866 120.0198 120.9976 119.0978 119.904 120.4458 119.6569 119.8962 120.3994 119.6867 119.9131 118.9583 120.4972 120.5444 119.4465 120.3084 120.2451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 4 8 3 3 3 8 8 8 3 3 4 4 10 10 10 29 29 29 5 5 5 29 29 29 1 1 1 1 1 7 7 7 27 27 27 1 1 5 5 27 27 2 2 4 4 28 28 3 3 5 5 4 4 12 12 4 4 11 11 1 1 14 14 1 1 13 13 6 6 16 16 6 6 15 15 2 2 2 30 30 30 31 31 31 7 7 32 32 7 7 33 33 8 8 34 34 8 8 35 35 9 9 36 36 9 9 37 37 11 11 41 41 12 12 42 42 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 10 10 10 10 10 10 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 6 6 5 7 27 5 7 27 13 14 13 14 4 6 28 4 6 28 17 30 31 17 30 31 5 9 2 6 28 2 6 28 2 6 28 11 12 11 12 11 12 3 9 3 9 3 9 15 16 15 16 18 32 18 32 19 33 19 33 21 34 21 34 22 35 22 35 23 36 23 36 24 37 24 37 38 39 40 38 39 40 38 39 40 20 41 20 41 20 42 20 42 25 44 25 44 25 45 25 45 26 46 26 46 26 47 26 47 19 43 19 43 18 43 18 43 22 48 22 48 21 48 21 48 24 49 24 49 23 49 23 5.5557 -172.0563 -11.6939 109.6259 -127.1135 165.7664 -72.9138 50.3468 -178.4944 1.9835 4.2233 -175.2987 -67.7794 176.9569 54.4625 68.007 -47.2567 -169.7511 -174.7897 -54.5776 62.4715 49.5232 169.7353 -73.2156 3.882 -176.2841 -108.2592 12.3445 130.1134 130.047 -109.3493 8.4196 7.8803 128.484 -113.7471 152.4222 -31.0783 -92.7547 83.7449 29.0123 -154.4882 113.6884 -66.1392 -10.6386 169.5337 -126.2402 53.9322 -175.5624 5.2584 4.25 -174.9293 176.5448 -3.715 -0.03 179.7103 -176.3666 4.5498 0.1498 -178.9339 -179.2985 2.0422 0.2279 -178.4314 179.5343 -0.2115 0.0085 -179.7373 -178.8902 3.3099 0.3059 -177.494 179.1714 -0.433 -0.0239 -179.6283 -61.962 178.4003 57.9353 179.0849 59.4472 -61.0178 63.0151 -56.6227 -177.0877 -0.1619 179.5914 -179.9018 -0.1485 -0.0783 -179.7774 178.9988 -0.7003 -0.2287 -179.829 178.4433 -1.157 -0.2499 -179.9712 179.4897 -0.2316 -0.3037 -179.929 177.4675 -2.1578 -0.2627 -179.9381 179.3337 -0.3417 0.2333 179.8933 -179.5198 0.1402 -0.1142 -179.774 179.5844 -0.0755 -0.0092 -179.9205 179.5874 -0.3239 0.2504 -179.8384 179.9694 -0.1194 0.0151 -179.9435 179.6395 -0.3191 0.2674 -179.774 179.9421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2661999999998 AuxInfo=1/0/N:17,10,26,20,25,23,24,18,19,21,22,15,16,11,12,13,14,9,7,8,6,5,4,2,3,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2/rA:49NNN2CCC3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s4;s1;s6;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s18s19;s13;s14;s15;s16;s21s22;s23s24;s4;s5;s2;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.407964 0.000000 1.379921 3.391682 0.000000 1.514508 2.577815 2.382800 0.000000 2.412508 1.475952 2.381722 1.580549 0.000000 2.224815 2.478749 1.316301 2.415374 1.543745 0.000000 2.551137 3.692080 3.389871 1.509312 2.542486 3.429397 0.000000 1.434835 4.803590 2.417309 2.586313 3.779545 3.531342 3.067873 0.000000 3.629316 3.193204 2.450529 3.842495 2.657984 1.465622 4.732816 4.840738 0.000000 4.376544 1.496867 4.673256 3.164645 2.483275 3.839676 3.907317 5.640376 4.584583 0.000000 3.719033 4.330894 4.708389 2.512396 3.524679 4.681272 1.403115 4.073423 5.968601 4.050250 0.000000 3.048275 4.576666 3.524715 2.536479 3.194881 3.637387 1.402495 3.322411 4.730636 4.985681 2.425652 0.000000 2.451311 5.405320 3.696749 2.999071 4.493322 4.644599 3.118324 1.409315 6.045807 5.920155 3.663853 3.599948 0.000000 2.473345 5.837463 2.820792 3.841675 4.776213 4.109152 4.274471 1.410740 5.157694 6.847448 5.364144 4.173192 2.442545 0.000000 4.705416 3.121204 3.706896 4.553326 3.068793 2.498942 5.394582 6.028419 1.405492 4.314793 6.457005 5.504276 7.121763 6.491070 0.000000 4.266238 4.552751 2.902365 4.849920 3.916424 2.485896 5.661367 5.209274 1.408744 5.974414 6.993987 5.414400 6.550025 5.140564 2.428435 0.000000 5.457596 2.474170 5.738265 4.421361 3.801881 4.944354 5.310617 6.696931 5.535792 1.526445 5.337511 6.461526 6.924527 7.882658 5.105221 6.891035 0.000000 4.884821 5.577002 5.803565 3.800886 4.695889 5.782635 2.426145 5.033532 6.979094 5.202010 1.397574 2.797276 4.507756 6.192237 7.440044 7.931521 6.498604 0.000000 4.395702 5.770513 4.894140 3.816440 4.455071 4.977849 2.425324 4.446860 5.958490 5.958992 2.796752 1.397298 4.453314 5.194770 6.633641 6.584926 7.448591 2.420160 0.000000 5.160888 6.197078 5.882729 4.312322 5.078466 5.908022 2.803392 5.191610 6.977566 6.052887 2.423629 2.423854 4.852156 6.122013 7.519980 7.757271 7.466911 1.398408 1.398553 0.000000 3.726317 6.794631 4.839538 4.386941 5.868848 5.905936 4.335910 2.422420 7.251024 7.292965 4.730589 4.599114 1.396202 2.800861 8.402215 7.594281 8.255762 5.317832 5.198170 5.533358 0.000000 3.739307 7.137664 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4.070040 5.498271 4.614445 0.000000 3.781718 4.282409 4.762590 2.544450 3.457336 4.622770 1.417711 4.423348 5.856589 4.084360 0.000000 2.936512 4.773468 3.570943 2.564800 3.396630 3.745683 1.416933 3.561128 4.840328 5.289528 2.443602 0.000000 2.455822 5.258756 3.732226 3.003707 4.490892 4.672162 3.348652 1.423465 6.077251 5.800887 4.107285 3.779962 0.000000 2.457631 5.591063 2.840058 3.864338 4.779069 4.147096 4.606557 1.423819 5.206411 6.632539 5.806718 4.618919 2.458711 0.000000 4.724844 3.248452 3.733244 4.572651 3.080694 2.511310 5.351628 6.055356 1.424527 4.397544 6.246373 5.588149 7.157198 6.542034 0.000000 4.275627 4.569519 2.905688 4.886733 3.956664 2.514739 5.716100 5.269411 1.427195 5.994378 6.967517 5.572959 6.620290 5.240424 2.452585 0.000000 5.639703 2.481290 5.798818 4.650802 3.841361 4.942336 5.590740 6.671629 5.464232 1.538075 5.550454 6.816301 6.984962 7.692541 5.037307 6.783986 0.000000 4.945678 5.569820 5.871511 3.848771 4.671800 5.739735 2.458514 5.477447 6.867431 5.299708 1.412594 2.825898 5.054244 6.798584 7.200917 7.916200 6.736348 0.000000 4.331469 5.953251 4.951460 3.859701 4.624020 5.056950 2.454391 4.806726 6.020849 6.273633 2.819940 1.412162 4.791412 5.815749 6.634628 6.718227 7.810607 2.444781 0.000000 5.170833 6.294969 5.952945 4.366590 5.155596 5.923405 2.842231 5.641486 6.940731 6.283167 2.448628 2.451879 5.352165 6.806862 7.374718 7.810035 7.780937 1.414336 1.414449 0.000000 3.741306 6.592670 4.887077 4.413438 5.881767 5.952855 4.667691 2.453054 7.306326 7.110096 5.311095 4.942305 1.410623 2.826123 8.457121 7.697839 8.210538 6.099960 5.781736 6.315332 0.000000 3.739690 6.857224 4.247933 5.031379 6.100487 5.551191 5.627779 2.450422 6.603369 7.796884 6.698875 5.600304 2.823735 1.408107 7.945328 6.556857 8.815148 7.593353 6.643769 7.573545 2.437835 0.000000 6.025006 4.568149 4.908566 5.968604 4.490278 3.804244 6.691279 7.307171 2.461565 5.634895 7.581010 6.799637 8.476343 7.644444 1.410669 2.824909 6.069178 8.454946 7.758637 8.536797 9.740918 9.030162 0.000000 5.678012 5.579563 4.312069 6.209597 5.127194 3.804351 6.984373 6.669445 2.461713 6.946821 8.182729 6.787304 8.026639 6.565471 2.825858 1.407328 7.574329 9.069983 7.830961 8.915163 9.088459 7.836889 2.445394 0.000000 4.254906 7.303527 5.109182 5.269137 6.580525 6.334333 5.669858 2.845861 7.546611 8.019531 6.506296 5.753086 2.456744 2.458276 8.817048 7.686224 9.059589 7.306307 6.644377 7.372860 1.413567 1.416372 10.001851 9.020644 0.000000 6.432264 5.588355 5.149466 6.675255 5.351828 4.316256 7.413584 7.578976 2.850329 6.803506 8.459607 7.332942 8.866199 7.663738 2.451814 2.451295 7.273004 9.317765 8.304925 9.249445 10.030353 8.991858 1.414117 1.417510 10.101461 0.000000 2.137597 2.629291 3.186063 1.107337 2.220127 3.231501 2.166951 2.853403 4.636881 2.907065 2.667823 3.431369 2.911726 4.183177 5.249917 5.712235 4.192287 4.066586 4.602023 4.860082 4.246747 5.192781 6.657610 7.023960 5.234625 7.438403 0.000000 3.203883 2.086365 3.180335 2.215477 1.106336 2.201556 2.574728 4.565182 2.973189 2.712219 3.221709 3.221013 5.188607 5.622895 3.052865 4.300153 4.099091 4.222664 4.218498 4.644050 6.596268 6.937394 4.384645 5.325501 7.369774 5.368205 2.902967 0.000000 3.370354 1.027905 3.292364 2.935177 2.099352 2.647527 4.318983 4.434933 3.389481 2.110524 4.940082 5.321812 5.131614 5.243644 3.599742 4.553711 2.669815 6.296207 6.597896 7.019273 6.368597 6.457926 4.844398 5.583750 6.959178 5.714459 2.794800 2.973325 0.000000 4.848788 2.098699 5.087669 3.559530 2.719581 4.122334 4.024708 6.043878 4.762087 1.108492 3.873693 5.139622 6.332100 7.229624 4.351392 6.186746 2.180018 4.893405 5.943687 5.843540 7.687814 8.434773 5.525830 7.056406 8.650545 6.784614 3.447839 2.448048 2.985894 0.000000 4.242213 2.172993 4.849630 2.997338 2.863488 4.280806 3.720715 5.149925 5.298066 1.119710 3.523805 5.077530 5.190699 6.388497 5.297703 6.632323 2.178253 4.776850 6.013580 5.894677 6.437207 7.428249 6.603720 7.709636 7.464123 7.706559 2.353330 3.149797 2.607490 1.782368 0.000000 4.108510 4.001419 5.127767 2.740225 3.550967 4.905793 2.180606 4.742826 6.155103 3.489898 1.098190 3.439228 4.335244 6.163235 6.436049 7.363727 4.835507 2.177657 3.918124 3.442228 5.519151 7.032822 7.795845 8.573900 6.775916 8.771740 2.439728 3.438115 4.613915 3.379539 2.736563 0.000000 2.598670 4.893521 2.937879 2.770928 3.448450 3.322773 2.176350 3.191830 4.314244 5.682847 3.436118 1.095916 3.756749 3.986215 5.259273 4.815143 7.159258 3.921713 2.179688 3.445057 4.859151 5.032297 6.396431 6.037888 5.418238 6.739805 3.768569 3.443020 5.316738 5.635346 5.590516 4.343636 0.000000 2.702614 4.965613 4.089186 2.659915 4.241372 4.771964 2.752431 2.192042 6.229610 5.258580 3.209383 3.449587 1.094136 3.455188 7.149729 6.971479 6.495514 4.161179 4.348515 4.655326 2.170431 3.917587 8.522307 8.371138 3.442108 9.070121 2.389291 4.807196 4.991404 5.705995 4.526565 3.352760 3.741965 0.000000 2.676194 5.533986 2.479861 4.162579 4.734154 3.781847 5.015284 2.173444 4.592720 6.745115 6.321992 4.931711 3.442641 1.092433 5.982455 4.399168 7.745845 7.336351 6.177080 7.278408 3.918450 2.184797 6.959423 5.657675 3.453716 6.831443 4.629323 5.578157 5.152097 7.324594 6.680369 6.707447 4.136811 4.351968 0.000000 4.766825 2.600604 4.046285 4.283395 2.693902 2.721273 5.022796 6.151777 2.177645 3.510127 5.710527 5.473069 7.093578 6.844196 1.094315 3.442275 4.131741 6.678097 6.472909 7.019590 8.449986 8.241296 2.179200 3.919591 8.970167 3.444277 4.831018 2.509595 3.162948 3.354027 4.482290 5.774344 5.358069 6.929280 6.435490 0.000000 3.935257 5.008357 2.569615 4.846318 4.253737 2.718590 5.665995 4.692398 2.176240 6.458890 7.011953 5.412636 6.092211 4.435634 3.439911 1.094655 7.332537 7.955637 6.586495 7.774227 7.042050 5.680152 3.919482 2.180181 6.883243 3.447409 5.678582 4.730251 4.888436 6.739681 6.948016 7.467543 4.523836 6.588561 3.511248 4.339868 0.000000 5.613827 2.773439 5.794501 4.827883 4.184012 5.113617 5.958206 6.494831 5.692251 2.195490 6.024724 7.209677 6.803319 7.411753 5.445044 6.905280 1.106783 7.303854 8.306858 8.353308 7.927244 8.451307 6.476078 7.736677 8.694830 7.557486 4.236629 4.689616 2.536558 3.108018 2.549614 5.281433 7.469701 6.416925 7.476795 4.685517 7.355850 0.000000 6.460547 3.440854 6.750875 5.339632 4.680969 5.912033 6.094664 7.438101 6.476667 2.188323 5.800678 7.375735 7.585413 8.540879 5.988870 7.827087 1.104710 6.872534 8.243803 8.028296 8.777996 9.608767 6.988397 8.608404 9.728781 8.247578 4.783204 4.799802 3.710308 2.524826 2.500171 4.961578 7.845866 6.976662 8.679660 5.014893 8.380728 1.785350 0.000000 6.097880 2.729391 6.013967 5.200501 4.096012 5.000127 6.149886 7.236988 5.219962 2.183903 6.224661 7.252899 7.716693 8.165652 4.550997 6.504379 1.103833 7.365750 8.250999 8.305610 8.980353 9.365324 5.395468 7.113218 9.744921 6.640637 4.932027 4.252130 2.947247 2.530066 3.101123 5.627365 7.508125 7.298921 8.079024 3.637793 7.185168 1.788760 1.794789 0.000000 5.905177 6.205490 6.868859 4.720703 5.487430 6.676636 3.449316 6.400801 7.789714 5.693734 2.177552 3.921813 5.843752 7.753403 8.011352 8.901658 7.017438 1.095936 3.439386 2.180057 6.810731 8.490042 9.253348 10.031624 8.090754 10.197256 4.759178 5.003392 6.950591 5.224261 5.093741 2.504909 5.017592 4.864118 8.337588 7.389455 8.987736 7.625419 6.981207 7.693723 0.000000 4.975043 6.809555 5.430292 4.737272 5.415484 5.610585 3.444518 5.359159 6.425541 7.243124 3.915666 2.174831 5.437140 6.171764 7.089118 6.933875 8.776901 3.438611 1.095740 2.179079 6.299281 6.932936 8.096610 7.963086 7.004515 8.500289 5.559711 4.997279 7.432155 6.894173 7.048221 5.013848 2.506558 5.148298 6.456070 7.057517 6.737354 9.273320 9.251749 9.152992 4.346340 0.000000 6.237603 7.333237 6.990956 5.462135 6.208242 6.954205 3.937891 6.648757 7.902321 7.255634 3.442369 3.444823 6.297716 7.765802 8.285367 8.731397 8.727637 2.181520 2.182034 1.095664 7.151624 8.458422 9.383591 9.779675 8.197697 10.083751 5.935517 5.626219 8.086939 6.738217 6.865393 4.347815 4.350501 5.604094 8.246012 7.929883 8.699237 9.344851 8.906343 9.237966 2.513590 2.512829 0.000000 4.619452 7.240221 5.854325 5.047214 6.585976 6.837020 5.120583 3.441242 8.234146 7.570314 5.501686 5.462050 2.166667 3.922150 9.320471 8.707995 8.650019 6.155721 6.120807 6.446356 1.096059 3.434957 10.640595 10.107027 2.179403 11.002854 4.741664 7.233426 7.061840 8.120508 6.774760 5.634201 5.552153 2.483642 5.014442 9.226342 8.090096 8.375216 9.102203 9.501161 6.725182 6.669565 7.193805 0.000000 4.619104 7.666323 4.887615 5.991682 6.933451 6.207784 6.624301 3.439311 7.099803 8.692800 7.747286 6.500665 3.919924 2.164651 8.482159 6.846619 9.651984 8.625825 7.525591 8.531312 3.433879 1.096205 9.459761 8.027327 2.180802 9.268213 6.197543 7.784141 7.204660 9.350437 8.390018 8.101849 5.825631 5.013773 2.508444 8.885538 5.882227 9.242158 10.491197 10.141739 9.544115 7.714907 9.391737 4.345552 0.000000 6.897533 5.013731 5.869753 6.668117 5.118186 4.682117 7.332083 8.223075 3.451497 5.865141 8.076147 7.511734 9.327227 8.645052 2.172848 3.920913 6.126195 8.899767 8.387552 9.044044 10.629357 10.038901 1.096010 3.439953 10.963723 2.178529 7.289411 4.878592 5.366238 5.639859 6.908636 8.221801 7.217837 9.285982 8.000038 2.506673 5.015481 6.630555 6.947911 5.315441 9.612366 8.755270 9.846344 11.489205 10.502294 0.000000 6.353477 6.588305 4.968412 7.048904 6.090291 4.682917 7.802065 7.196434 3.452151 7.985464 9.059328 7.489991 8.591825 6.892052 3.921896 2.170191 8.606833 9.916376 8.503509 9.668788 9.547991 8.063762 3.439559 1.096039 9.329935 2.181787 7.878029 6.327339 6.522105 8.127388 8.711790 9.499316 6.644176 9.038874 5.901019 5.015584 2.509520 8.710297 9.655715 8.154180 10.910792 8.531415 10.506300 10.599212 8.111497 4.347220 0.000000 5.349932 8.363059 6.179182 6.340059 7.670026 7.418566 6.682463 3.940891 8.607251 9.041131 7.443939 6.728570 3.448923 3.449982 9.892291 8.685507 10.042118 8.167061 7.521091 8.206870 2.183661 2.186694 11.058753 9.993885 1.095031 11.113557 6.255257 8.456354 7.988098 9.689517 8.441645 7.697007 6.407191 4.344651 4.360413 10.058667 7.838958 9.631748 10.681503 10.754710 8.899855 7.823898 8.965266 2.517661 2.519395 12.031150 10.243283 0.000000 7.520110 6.598975 6.223290 7.765554 6.422018 5.412009 8.474028 8.646417 3.946098 7.760637 9.497927 8.351770 9.947551 8.672571 3.444939 3.443618 8.129532 10.314204 9.266179 10.209472 11.094376 9.974738 2.182753 2.185133 11.121820 1.095770 8.524152 6.389104 6.717439 7.703093 8.704185 9.812317 7.749019 10.163498 7.798930 4.350525 4.353672 8.423456 9.076544 7.410262 11.178002 9.405729 11.003362 12.077265 10.191481 2.513396 2.516031 12.117508 0.000000 0.2276584 0.1452602 0.1203559 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= 294 294 294 294 295 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17657 LenP2D= 54225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.11D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 292 292 292 292 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1052.60787923675 -1052.66169548881 -0.053816252069 -1052.85470903077 -0.193013541951 -1052.41281395019 0.441895080573 -1052.99829609599 -0.585482145797 -1053.02610568891 -0.027809592925 -1053.02904585844 -0.002940169527 -1053.02925766579 -0.000211807353 -1053.02927297265 -0.000015306854 -1053.02927953392 -0.000006561267 -1053.02920307892 0.000076454999 -1053.02921643455 -0.000013355629 -1053.02921013359 0.000006300957 -1053.02921688499 -0.000006751401 -1053.02921719587 -0.000000310877 -1053.02921719731 -0.000000001446 -1053.02921719761 -0.000000000294 -1053.02921719753 0.000000000077 -1053.02921720 18 1.048383036157e+03 -6.856504874098e+03 2.550073711745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. 2.31845768e-01 1.22366711e+00 -2.05526693e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012886513 0.008230695 0.017112826 0.007055261 0.014532945 0.002413286 -0.005798941 -0.018578948 0.000085828 0.001753948 -0.000470551 -0.010126396 -0.007345432 -0.009027799 -0.004683780 -0.002521472 0.012617350 0.001943358 0.001307964 -0.005171599 -0.010155190 -0.017204494 0.006064118 -0.010362480 0.016895880 0.000049668 -0.003872686 -0.009512020 -0.004476461 0.005681890 0.000519432 0.001976946 -0.001942869 -0.004488041 -0.005805800 0.003065585 -0.000683136 0.003220380 -0.002374937 -0.010696341 -0.002642665 0.001698854 -0.002868111 0.013719162 -0.002278500 0.003052631 -0.010376371 0.002754029 -0.003840851 0.003720759 -0.001155369 0.004694777 0.009039484 -0.003013454 -0.001588374 -0.003876476 0.009024911 0.005483212 0.005796130 0.007441195 0.007543511 0.006063121 -0.002329512 0.001766146 -0.007773566 0.003763613 -0.006180231 0.005618607 -0.000890916 0.002237281 -0.008967440 0.003188391 0.009637807 -0.006066316 0.001223952 -0.011935327 -0.001671905 0.002939814 -0.003633798 0.002687263 0.007709685 0.001281953 -0.002918541 -0.008001555 -0.000721373 -0.003367972 -0.002930006 0.002563755 -0.001726138 -0.002611857 0.002245332 -0.000590802 -0.000561685 -0.000342212 0.000939383 -0.006356662 -0.001335906 -0.003669728 0.000478403 -0.000553766 0.003812091 -0.001849843 -0.002486418 0.001558322 -0.000588825 0.002661422 -0.000751173 -0.001562920 0.002884426 0.000153792 -0.000309572 0.004616830 -0.004196111 -0.003778975 0.001571122 0.005503451 -0.001371264 -0.003558562 -0.001340015 0.001885796 0.002665572 0.003960240 -0.001047439 0.000062241 -0.001275256 0.004055798 0.002606758 0.002523563 0.003355043 0.003551709 0.002268186 -0.001143966 -0.000209929 -0.003918134 0.001636778 -0.003797703 0.003088307 -0.000617801 -0.000711086 -0.004349492 0.002399180 0.005481877 -0.002752808 0.000403972 -0.005013836 -0.001381899 0.001656270 0.018578948 0.005697915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.04316966281 -1053.04320334308 -0.000033680271 -1053.04320304800 0.000000295078 -1053.04320350398 -0.000000455975 -1053.04320353143 -0.000000027452 -1053.04320354521 -0.000000013780 -1053.04320354644 -0.000000001228 -1053.04320354646 -0.000000000022 -1053.04320354641 0.000000000051 -1053.04320355 9 1.047545975725e+03 -6.798346384037e+03 2.521413231221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 V V -14.056536 -14.034578 -13.993668 -9.953458 -9.950753 -9.944638 -9.937186 -9.932334 -9.922030 -9.915817 -9.912682 -9.912213 -9.910552 -9.910240 -9.907527 -9.901372 -9.900996 -9.900873 -9.899642 -9.898277 -9.898148 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0.173809 0.176362 0.180581 0.181750 0.184576 0.191120 0.204208 0.210808 0.213823 0.219245 0.222046 0.227055 0.234781 0.242725 0.245251 0.249981 0.256495 0.258775 0.263370 0.269236 0.271909 0.274891 0.281144 0.282321 0.286322 0.288634 0.293053 0.300651 0.304115 0.310211 0.315023 0.327439 0.328812 0.334495 0.336374 0.340686 0.343258 0.347419 0.349352 0.354087 0.356528 0.363000 0.364145 0.368508 0.372179 0.376141 0.378179 0.384684 0.385767 0.388134 0.391783 0.395537 0.398760 0.402955 0.406478 0.409656 0.412630 0.418582 0.422433 0.423560 0.426578 0.430436 0.437817 0.440808 0.449932 0.452390 0.461583 0.466807 0.478805 0.488546 0.495475 0.504842 0.511351 0.516745 0.523483 0.536751 0.549823 0.558882 0.565922 0.575091 0.579384 0.596700 0.603687 0.610733 0.614144 0.621504 0.624507 0.627008 0.636657 0.640210 0.656541 0.659932 0.664989 0.670246 0.675972 0.687309 0.689800 0.715362 0.723023 0.727306 0.742489 0.743904 0.792921 0.798658 0.807462 0.862599 0.869453 0.880887 0.899740 0.905478 0.908779 0.918927 0.922802 0.931829 0.937794 0.959086 0.962978 0.975039 0.979289 0.989242 0.995786 1.000584 1.014021 1.018711 1.030849 1.042417 1.045579 1.066293 1.071915 1.077490 1.086402 1.099964 1.117243 1.129577 1.139102 1.144267 1.155503 1.172371 1.195638 1.203746 1.216560 1.226760 1.267980 1.283374 1.300787 1.309950 1.322336 1.336645 1.352976 1.385027 1.434394 1.474842 1.503497 1.512112 1.558330 1.587629 1.633739 22.291150 22.328320 22.370623 22.510303 22.533482 22.543619 22.556514 22.564059 22.567399 22.568897 22.614257 22.626198 22.627496 22.644638 22.674419 22.675756 22.684970 22.695482 22.697408 22.741526 22.779983 22.783534 22.791139 31.512856 31.535357 31.579868 22.044920 22.045800 22.047980 15.956457 15.957195 15.956361 15.952157 15.959743 15.954695 15.953961 15.955637 15.954925 15.955649 15.956200 15.954372 15.955738 15.955427 15.956230 15.955903 15.955932 15.954176 15.954801 15.954471 15.956947 15.954559 15.956252 1.905660 1.763656 1.747796 1.510596 1.503732 1.637911 1.559217 1.589032 1.567050 1.604019 1.606834 1.606488 1.703042 1.703016 1.558777 1.574358 1.349007 1.422795 1.482729 1.483985 1.533733 1.565372 1.445718 1.196350 1.104863 1.117292 1.284664 1.244676 1.314829 1.317920 1.343035 1.311775 1.265149 1.244171 1.386952 1.306300 1.350287 1.233593 1.388829 1.199133 1.216493 1.292593 1.290793 1.255086 1.281092 1.125640 1.088794 1.162391 1.194142 1.270438 1.345154 1.228872 1.334895 1.450340 1.366773 1.392966 1.279909 1.815745 1.135215 1.280982 1.139784 1.218006 1.182893 1.694085 1.579075 1.649668 1.394007 1.409914 1.380076 1.386441 1.570003 1.663147 1.230380 1.187957 1.628755 1.525089 1.235335 1.223632 1.314684 1.485960 1.419863 1.709661 1.662448 1.435467 1.165119 1.258011 1.261427 1.209746 1.230576 1.320788 1.267018 1.257030 1.285481 1.308817 1.328206 1.465822 1.562041 1.062367 1.185496 1.450179 1.494986 1.506441 1.409172 1.643861 1.135816 1.465818 1.023016 1.262522 1.251014 1.352418 1.281215 1.413924 1.453261 1.424103 1.425157 1.268830 1.372937 1.387582 1.375515 1.515795 1.283886 1.479392 1.362593 1.307404 1.713981 1.579029 1.609520 1.537689 1.555410 1.882952 1.443738 1.408148 1.708298 1.756747 1.923448 1.644900 1.867903 1.623699 1.859995 1.879037 1.613770 1.789450 1.544211 1.661791 1.714237 1.625947 1.600152 1.812376 1.889955 1.784549 1.893880 1.718773 1.906125 1.943667 1.730272 1.928473 1.806332 1.828181 1.974139 2.004986 2.156810 2.372798 2.229506 2.235195 2.059093 1.903561 1.891666 1.940867 2.094408 2.189630 2.067907 2.260571 1.821274 1.994643 2.147722 2.067405 1.919981 2.084464 2.187103 2.115731 2.699283 2.308857 2.488787 2.810277 2.099220 3.130210 2.254110 2.103351 2.098085 1.977996 2.213716 2.436328 2.377275 2.110516 2.458448 2.717187 2.368441 2.360226 2.483636 2.391985 2.670939 2.354076 2.544471 2.715038 2.915790 2.724958 2.872977 2.814367 2.947643 2.947312 2.862119 2.914036 2.917423 2.864474 2.935648 2.934120 2.899088 2.951697 2.832717 2.876696 2.973219 2.967551 2.787981 2.840343 2.935063 2.624081 2.975649 2.818797 2.712862 2.817895 2.707366 2.812354 2.637885 2.576233 2.678124 2.600177 2.603343 2.880189 2.714118 2.720986 2.718005 2.748627 2.807768 2.800172 2.887466 2.731646 2.807038 3.282742 3.228715 2.943178 3.144218 3.498447 3.906043 4.077260 57.410269 57.408907 57.407960 57.410017 57.411879 57.411428 57.407712 57.405990 57.409320 57.405729 57.403247 57.397950 57.386383 57.391921 57.399228 57.387320 57.398146 57.396459 57.396925 57.394674 57.383117 57.382155 57.379931 80.076554 80.086340 80.045301 1.047545975725D+03 PT8321.799S 2018-04-14T00:41:16.000+02:00 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 N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.207412 -0.298340 -0.040814 -0.397059 -0.288255 -0.006016 0.559479 0.394297 0.325393 -0.322315 -0.452779 -0.372858 -0.326355 -0.401285 -0.362592 -0.391915 -0.714556 -0.232998 -0.240891 -0.248868 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0.81401 0.75174 0.55221 0.93528 0.89646 0.77981 0.12326 0.14981 0.20432 1.17424 0.81434 0.72441 0.69090 0.91192 0.91925 0.87767 0.20328 0.22738 0.14600 1.17442 0.81414 0.75498 0.52828 0.78305 0.91162 0.90891 0.21862 0.16320 -0.03004 1.17442 0.81411 0.75566 0.53102 0.77634 0.89269 0.93373 0.19518 0.00792 0.15201 1.17442 0.81416 0.75501 0.53994 0.78610 0.89792 0.91827 0.22227 0.07271 0.06308 1.17442 0.81411 0.75428 0.53482 0.92247 0.91818 0.76166 0.11933 -0.00992 0.24343 1.17442 0.81413 0.75553 0.52700 0.90656 0.93642 0.75807 -0.04884 0.13877 0.23605 1.17441 0.81410 0.75303 0.52977 0.92365 0.90029 0.78260 0.09957 0.07088 0.20332 1.17441 0.81413 0.75346 0.53158 0.91023 0.90956 0.78537 -0.02522 0.14884 0.23313 1.17439 0.81420 0.75171 0.53114 0.91894 0.91026 0.78277 0.10615 0.03075 0.24555 1.17442 0.81416 0.75533 0.52954 0.92807 0.88933 0.78241 0.13154 0.02358 0.21509 0.51276 0.24511 0.51300 0.22030 0.50150 0.22916 0.51551 0.26963 0.51499 0.30759 0.51611 0.25854 0.51376 0.22936 0.51710 0.23557 0.51213 0.21579 0.51450 0.21672 0.51403 0.22565 0.51008 0.28137 0.50947 0.27551 0.50853 0.25878 0.51609 0.25841 0.51569 0.25616 0.51567 0.25441 0.51650 0.26295 0.51634 0.26184 0.51651 0.26109 0.51637 0.25912 0.51606 0.25842 0.51612 0.25707 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 N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.252936 -0.290008 -0.042995 -0.307143 -0.296962 0.003217 0.498553 0.406856 0.316426 -0.316884 -0.418001 -0.373463 -0.342279 -0.401022 -0.363812 -0.381272 -0.689393 -0.227184 -0.233087 -0.243873 -0.232788 -0.198125 -0.251600 -0.235492 -0.265863 -0.243481 0.242125 0.266695 0.269345 0.214860 0.177427 0.225348 0.256880 0.247321 0.272077 0.268779 0.260323 0.208541 0.215020 0.232695 0.225501 0.228152 0.229915 0.220544 0.221818 0.222403 0.224506 0.225522 0.226809 0.00000 5.07228355e-02 1.12884414e+00 -4.21922704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1289 2.8692 -1.0724 3.0658 -148.9762 -140.8863 -147.8672 3.3894 -0.2186 -5.8222 -3.0663 5.0236 -1.9573 3.3894 -0.2186 -5.8222 -31.2945 -15.9577 22.4355 16.7528 -5.4704 12.8428 7.9290 20.0067 13.1664 23.1397 -7029.3573 -3849.5934 -2140.0829 -69.9442 -244.8870 20.4641 -33.3217 107.2007 16.1490 -1793.3417 -1688.6468 -1044.0190 -28.7780 -5.7528 69.5254 0 -1053.0432035 4.409E-9 2.711E-5 -2.279731,3.7349326,-1.4552017,2.5199291,-0.1625367,-4.3286895 C01 [X(C23H23N3)] 0.0507228 1.1288441 -0.4219227 @ 0.000113053 0.000121037 -0.000000226 -0.000010564 0.000024232 -0.000095892 -0.000076793 -0.000077818 0.000004764 -0.000052795 -0.000065894 -0.000029281 0.000065390 -0.000021364 0.000128664 -0.000066947 0.000064691 -0.000027583 0.000022326 0.000022625 0.000012734 -0.000033657 0.000004245 -0.000013287 0.000018556 -0.000037767 0.000015236 -0.000014078 -0.000040960 0.000022302 0.000002438 -0.000014746 -0.000002460 -0.000003333 -0.000010679 -0.000025682 0.000002704 -0.000039679 0.000003839 0.000048181 -0.000022296 -0.000000721 -0.000002634 -0.000005577 -0.000005022 0.000004052 0.000015256 -0.000004288 -0.000010597 0.000008198 -0.000012971 0.000000258 0.000011789 -0.000004109 0.000002021 -0.000001373 0.000008899 0.000003581 0.000007789 0.000004892 -0.000003733 0.000008941 0.000008937 -0.000023311 0.000008574 0.000011776 0.000003103 0.000030389 -0.000010837 -0.000007724 -0.000005167 0.000006441 0.000029609 -0.000010954 -0.000012464 -0.000002768 -0.000014074 0.000004806 0.000000867 0.000014491 0.000009042 0.000001439 0.000003025 -0.000038336 -0.000002163 -0.000000645 0.000023742 -0.000001148 0.000003579 0.000001638 0.000005247 0.000008090 -0.000006757 -0.000003259 0.000005167 -0.000004358 -0.000000962 0.000001304 0.000010911 0.000004434 0.000012423 -0.000001821 -0.000001617 -0.000003651 -0.000000525 -0.000004656 0.000004193 0.000003151 -0.000000022 0.000000599 0.000002208 -0.000000711 -0.000005095 0.000006772 0.000008112 -0.000001256 0.000000550 0.000001349 -0.000001394 -0.000003126 -0.000000273 -0.000000475 -0.000003031 -0.000001304 0.000002652 0.000002205 0.000003174 -0.000002363 0.000000904 -0.000000123 0.000003354 -0.000000855 -0.000005599 -0.000002535 0.000002552 -0.000002518 -0.000002982 -0.000000798 -0.000003911 0.000002407 0.000000724 -0.000001979 -0.000000011 0.000004091 -0.000000711 -0.000000294 0.000002648 318.2661999999998 AuxInfo=1/0/N:17,10,26,20,25,23,24,18,19,21,22,15,16,11,12,13,14,9,7,8,6,5,4,2,3,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2/rA:49NNN2CCC3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s4;s1;s6;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s18s19;s13;s14;s15;s16;s21s22;s23s24;s4;s5;s2;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000288930 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 318.2661999999998 0 1 AuxInfo=1/0/N:17,10,26,20,25,23,24,18,19,21,22,15,16,11,12,13,14,9,7,8,6,5,4,2,3,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2/rA:49NNN2CCC3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s4;s1;s6;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s18s19;s13;s14;s15;s16;s21s22;s23s24;s4;s5;s2;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14612.inp" -scrdir="/scratch/" chk=000288930-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 000288930 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000038 0.047737 0.011396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.856177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2176.3439549592 306 716 306 91 91 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 49 49 49 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 0 318.2661999999998 AuxInfo=1/0/N:17,10,26,20,25,23,24,18,19,21,22,15,16,11,12,13,14,9,7,8,6,5,4,2,3,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2/rA:49NNN2CCC3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s4;s1;s6;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s18s19;s13;s14;s15;s16;s21s22;s23s24;s4;s5;s2;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.398841 0.000000 1.391095 3.373906 0.000000 1.488413 2.604911 2.403474 0.000000 2.392655 1.466332 2.391565 1.596849 0.000000 2.223101 2.477206 1.331663 2.424997 1.537967 0.000000 2.518571 3.761805 3.430602 1.525908 2.601293 3.443909 0.000000 1.409085 4.627494 2.434091 2.582906 3.764102 3.547227 3.296214 0.000000 3.624573 3.233165 2.448503 3.853525 2.667627 1.466027 4.729842 4.861338 0.000000 4.391667 1.475823 4.676806 3.238657 2.512108 3.847700 4.070040 5.498271 4.614445 0.000000 3.781718 4.282410 4.762590 2.544451 3.457336 4.622771 1.417712 4.423349 5.856590 4.084361 0.000000 2.936512 4.773468 3.570943 2.564800 3.396629 3.745683 1.416932 3.561129 4.840328 5.289528 2.443603 0.000000 2.455823 5.258756 3.732226 3.003708 4.490892 4.672162 3.348653 1.423465 6.077251 5.800887 4.107286 3.779963 0.000000 2.457632 5.591064 2.840059 3.864338 4.779069 4.147096 4.606557 1.423819 5.206411 6.632539 5.806719 4.618919 2.458711 0.000000 4.724844 3.248452 3.733245 4.572651 3.080695 2.511310 5.351627 6.055356 1.424528 4.397544 6.246373 5.588148 7.157199 6.542035 0.000000 4.275627 4.569520 2.905688 4.886733 3.956664 2.514739 5.716100 5.269412 1.427195 5.994379 6.967518 5.572960 6.620291 5.240424 2.452585 0.000000 5.639702 2.481289 5.798818 4.650801 3.841361 4.942336 5.590740 6.671629 5.464232 1.538075 5.550454 6.816301 6.984961 7.692541 5.037307 6.783986 0.000000 4.945678 5.569820 5.871511 3.848771 4.671800 5.739735 2.458514 5.477447 6.867431 5.299708 1.412593 2.825898 5.054244 6.798585 7.200917 7.916201 6.736347 0.000000 4.331470 5.953251 4.951460 3.859701 4.624020 5.056950 2.454391 4.806727 6.020849 6.273633 2.819940 1.412162 4.791413 5.815749 6.634628 6.718228 7.810606 2.444781 0.000000 5.170833 6.294969 5.952945 4.366589 5.155595 5.923404 2.842231 5.641486 6.940731 6.283167 2.448628 2.451878 5.352164 6.806862 7.374717 7.810035 7.780937 1.414336 1.414449 0.000000 3.741306 6.592669 4.887077 4.413438 5.881767 5.952854 4.667692 2.453054 7.306326 7.110095 5.311095 4.942305 1.410623 2.826123 8.457121 7.697839 8.210537 6.099961 5.781737 6.315332 0.000000 3.739690 6.857224 4.247933 5.031380 6.100487 5.551191 5.627779 2.450422 6.603369 7.796884 6.698876 5.600304 2.823736 1.408106 7.945328 6.556857 8.815147 7.593353 6.643769 7.573545 2.437835 0.000000 6.025005 4.568149 4.908566 5.968603 4.490278 3.804244 6.691278 7.307171 2.461565 5.634895 7.581010 6.799637 8.476343 7.644444 1.410669 2.824909 6.069178 8.454946 7.758636 8.536796 9.740918 9.030162 0.000000 5.678011 5.579563 4.312069 6.209596 5.127194 3.804351 6.984372 6.669445 2.461713 6.946820 8.182729 6.787304 8.026639 6.565472 2.825858 1.407328 7.574329 9.069983 7.830961 8.915162 9.088459 7.836889 2.445394 0.000000 4.254907 7.303526 5.109182 5.269137 6.580525 6.334332 5.669858 2.845860 7.546611 8.019531 6.506297 5.753086 2.456744 2.458275 8.817048 7.686224 9.059589 7.306307 6.644377 7.372859 1.413567 1.416372 10.001850 9.020644 0.000000 6.432264 5.588355 5.149467 6.675255 5.351829 4.316257 7.413584 7.578977 2.850330 6.803506 8.459608 7.332942 8.866200 7.663739 2.451814 2.451295 7.273004 9.317765 8.304925 9.249445 10.030353 8.991859 1.414117 1.417510 10.101462 0.000000 2.137597 2.629291 3.186064 1.107337 2.220127 3.231501 2.166952 2.853404 4.636881 2.907065 2.667824 3.431370 2.911726 4.183178 5.249917 5.712235 4.192287 4.066587 4.602024 4.860082 4.246747 5.192780 6.657610 7.023960 5.234624 7.438404 0.000000 3.203882 2.086366 3.180336 2.215476 1.106336 2.201557 2.574728 4.565183 2.973189 2.712218 3.221709 3.221013 5.188607 5.622895 3.052865 4.300154 4.099090 4.222664 4.218499 4.644050 6.596267 6.937394 4.384645 5.325501 7.369774 5.368206 2.902967 0.000000 3.370354 1.027905 3.292365 2.935177 2.099353 2.647528 4.318983 4.434934 3.389481 2.110523 4.940083 5.321812 5.131615 5.243645 3.599742 4.553712 2.669814 6.296207 6.597897 7.019273 6.368597 6.457927 4.844397 5.583749 6.959178 5.714459 2.794800 2.973325 0.000000 4.848787 2.098700 5.087670 3.559530 2.719581 4.122335 4.024708 6.043879 4.762088 1.108492 3.873694 5.139622 6.332100 7.229625 4.351392 6.186747 2.180017 4.893405 5.943687 5.843540 7.687814 8.434773 5.525830 7.056406 8.650545 6.784615 3.447840 2.448048 2.985895 0.000000 4.242212 2.172993 4.849630 2.997338 2.863488 4.280806 3.720715 5.149925 5.298066 1.119710 3.523805 5.077530 5.190699 6.388497 5.297703 6.632323 2.178253 4.776850 6.013580 5.894676 6.437207 7.428249 6.603720 7.709636 7.464123 7.706560 2.353329 3.149796 2.607490 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7.411754 5.445044 6.905281 1.106783 7.303855 8.306859 8.353308 7.927245 8.451308 6.476078 7.736677 8.694830 7.557487 4.236629 4.689616 2.536558 3.108018 2.549614 5.281434 7.469702 6.416925 7.476796 4.685517 7.355851 0.000000 6.460546 3.440854 6.750875 5.339631 4.680968 5.912033 6.094663 7.438102 6.476667 2.188323 5.800678 7.375735 7.585413 8.540879 5.988870 7.827087 1.104710 6.872533 8.243803 8.028296 8.777996 9.608767 6.988396 8.608403 9.728781 8.247579 4.783204 4.799801 3.710308 2.524825 2.500171 4.961578 7.845866 6.976662 8.679660 5.014893 8.380728 1.785349 0.000000 6.097879 2.729390 6.013967 5.200500 4.096011 5.000127 6.149886 7.236988 5.219962 2.183903 6.224661 7.252899 7.716693 8.165653 4.550997 6.504380 1.103833 7.365749 8.250999 8.305610 8.980353 9.365324 5.395468 7.113218 9.744920 6.640638 4.932027 4.252129 2.947247 2.530065 3.101123 5.627365 7.508125 7.298920 8.079025 3.637792 7.185168 1.788759 1.794788 0.000000 5.905177 6.205490 6.868859 4.720704 5.487429 6.676637 3.449316 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8.246012 7.929882 8.699237 9.344851 8.906342 9.237965 2.513590 2.512829 0.000000 4.619452 7.240221 5.854325 5.047214 6.585976 6.837019 5.120583 3.441242 8.234146 7.570313 5.501686 5.462051 2.166666 3.922150 9.320471 8.707996 8.650018 6.155721 6.120807 6.446356 1.096060 3.434958 10.640595 10.107027 2.179404 11.002855 4.741664 7.233426 7.061840 8.120508 6.774759 5.634200 5.552152 2.483642 5.014442 9.226342 8.090096 8.375216 9.102203 9.501161 6.725182 6.669565 7.193805 0.000000 4.619104 7.666323 4.887614 5.991682 6.933451 6.207783 6.624301 3.439310 7.099802 8.692799 7.747287 6.500665 3.919924 2.164650 8.482159 6.846619 9.651983 8.625825 7.525591 8.531312 3.433879 1.096204 9.459761 8.027327 2.180802 9.268213 6.197543 7.784140 7.204660 9.350437 8.390018 8.101849 5.825630 5.013773 2.508444 8.885538 5.882227 9.242158 10.491196 10.141739 9.544115 7.714907 9.391737 4.345552 0.000000 6.897532 5.013731 5.869752 6.668116 5.118186 4.682117 7.332082 8.223075 3.451497 5.865140 8.076147 7.511733 9.327227 8.645053 2.172848 3.920913 6.126195 8.899767 8.387552 9.044043 10.629356 10.038901 1.096010 3.439953 10.963723 2.178529 7.289410 4.878592 5.366237 5.639859 6.908636 8.221801 7.217837 9.285982 8.000038 2.506673 5.015481 6.630555 6.947910 5.315441 9.612365 8.755270 9.846343 11.489204 10.502294 0.000000 6.353477 6.588305 4.968411 7.048903 6.090292 4.682917 7.802064 7.196434 3.452150 7.985464 9.059328 7.489991 8.591825 6.892053 3.921895 2.170190 8.606832 9.916375 8.503508 9.668787 9.547991 8.063762 3.439558 1.096039 9.329935 2.181787 7.878028 6.327339 6.522104 8.127388 8.711790 9.499316 6.644176 9.038874 5.901019 5.015583 2.509520 8.710297 9.655714 8.154179 10.910792 8.531414 10.506299 10.599211 8.111497 4.347220 0.000000 5.349932 8.363059 6.179182 6.340059 7.670025 7.418566 6.682463 3.940891 8.607251 9.041130 7.443940 6.728571 3.448923 3.449981 9.892290 8.685507 10.042117 8.167062 7.521091 8.206870 2.183660 2.186694 11.058752 9.993884 1.095031 11.113557 6.255256 8.456353 7.988098 9.689517 8.441645 7.697007 6.407190 4.344651 4.360413 10.058667 7.838958 9.631749 10.681503 10.754709 8.899855 7.823898 8.965266 2.517662 2.519395 12.031149 10.243283 0.000000 7.520109 6.598975 6.223289 7.765553 6.422018 5.412008 8.474028 8.646417 3.946098 7.760637 9.497927 8.351769 9.947551 8.672571 3.444938 3.443618 8.129532 10.314203 9.266179 10.209471 11.094375 9.974737 2.182753 2.185132 11.121819 1.095769 8.524151 6.389104 6.717438 7.703093 8.704185 9.812317 7.749019 10.163497 7.798930 4.350525 4.353672 8.423456 9.076543 7.410262 11.178002 9.405729 11.003361 12.077265 10.191480 2.513397 2.516030 12.117507 0.000000 C23H23N3 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 0 318.2661999999998 AuxInfo=1/0/N:17,10,26,20,25,23,24,18,19,21,22,15,16,11,12,13,14,9,7,8,6,5,4,2,3,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2/rA:49NNN2CCC3C3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s4;s1;s6;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s18s19;s13;s14;s15;s16;s21s22;s23s24;s4;s5;s2;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2276583 0.1452602 0.1203559 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= 20503 NPrTT= 104811 LenC2= 17657 LenP2D= 54225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.11D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 292 292 292 292 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1052.63604009972 -1052.66266500009 -0.026624900372 -1052.86661306863 -0.203948068543 -1052.44686037287 0.419752695763 -1053.01620246163 -0.569342088762 -1053.03988608188 -0.023683620245 -1053.04277658707 -0.002890505195 -1053.04303253609 -0.000255949014 -1053.04304448425 -0.000011948168 -1053.04305265726 -0.000008173001 -1053.04319814756 -0.000145490308 -1053.04320900175 -0.000010854185 -1053.04320182492 0.000007176829 -1053.04320947865 -0.000007653729 -1053.04320984278 -0.000000364131 -1053.04320984418 -0.000000001397 -1053.04320984435 -0.000000000171 -1053.04320984437 -0.000000000027 -1053.04320984 18 1.047545864547e+03 -6.798346038038e+03 2.521413008688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 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= 750000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 1.44D+03 3.16D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.74D+02 3.83D+00. 147 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.02D+00 8.31D-02. 147 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 7.16D-04 1.64D-03. 99 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.57D-07 2.77D-05. 8 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.17D-11 1.81D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 4.48D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 698 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.808 9.005 285.992 -25.799 11.004 202.680 801.892 32.186 551.726 -73.552 42.008 356.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9551.300S 2018-04-14T01:21:20.000+02:00 -14.05654 -14.03459 -13.99367 -9.95346 -9.95075 -9.94464 -9.93719 -9.93233 -9.92204 -9.91582 -9.91269 -9.91222 -9.91056 -9.91024 -9.90753 -9.90137 -9.90100 -9.90087 -9.89964 -9.89828 -9.89815 -9.89780 -9.89772 -9.89338 -9.89241 -9.89225 -0.95427 -0.83869 -0.80178 -0.78366 -0.77026 -0.74875 -0.72436 -0.68887 -0.68208 -0.67939 -0.66844 -0.66797 -0.65613 -0.63887 -0.58781 -0.57397 -0.55857 -0.55398 -0.54641 -0.53898 -0.53434 -0.51868 -0.49614 -0.48481 -0.46984 -0.45709 -0.44862 -0.44026 -0.42849 -0.41801 -0.41386 -0.40768 -0.39778 -0.39459 -0.39194 -0.38685 -0.38169 -0.37684 -0.37197 -0.36835 -0.36609 -0.36007 -0.35463 -0.35074 -0.33755 -0.32919 -0.32488 -0.32136 -0.31525 -0.31044 -0.30989 -0.30727 -0.30248 -0.30127 -0.29664 -0.29144 -0.25535 -0.24016 -0.23153 -0.22921 -0.22117 -0.21821 -0.21704 -0.18189 -0.16125 -0.07484 -0.04568 -0.04395 -0.03064 -0.02814 -0.01261 0.00537 0.06444 0.07072 0.07845 0.08573 0.08990 0.09187 0.09478 0.10420 0.10900 0.11336 0.11721 0.12144 0.12723 0.13203 0.13618 0.13830 0.14112 0.14138 0.14376 0.14719 0.15327 0.15551 0.15739 0.16370 0.16660 0.17381 0.17636 0.18058 0.18175 0.18457 0.19112 0.20420 0.21080 0.21383 0.21925 0.22205 0.22705 0.23478 0.24272 0.24524 0.24998 0.25649 0.25877 0.26336 0.26923 0.27190 0.27488 0.28114 0.28230 0.28632 0.28863 0.29305 0.30064 0.30411 0.31021 0.31502 0.32743 0.32881 0.33449 0.33637 0.34069 0.34326 0.34742 0.34935 0.35409 0.35652 0.36299 0.36414 0.36851 0.37218 0.37614 0.37818 0.38467 0.38577 0.38813 0.39178 0.39553 0.39875 0.40295 0.40646 0.40965 0.41264 0.41858 0.42242 0.42357 0.42658 0.43043 0.43781 0.44080 0.44992 0.45239 0.46158 0.46680 0.47880 0.48854 0.49547 0.50487 0.51134 0.51673 0.52349 0.53673 0.54979 0.55888 0.56592 0.57508 0.57937 0.59670 0.60369 0.61073 0.61413 0.62150 0.62451 0.62700 0.63665 0.64020 0.65656 0.65994 0.66499 0.67027 0.67599 0.68733 0.68981 0.71536 0.72302 0.72731 0.74248 0.74391 0.79290 0.79866 0.80745 0.86262 0.86946 0.88088 0.89974 0.90547 0.90877 0.91892 0.92281 0.93183 0.93779 0.95908 0.96298 0.97504 0.97928 0.98924 0.99579 1.00060 1.01403 1.01870 1.03084 1.04241 1.04558 1.06631 1.07192 1.07751 1.08640 1.09996 1.11724 1.12957 1.13910 1.14426 1.15549 1.17237 1.19564 1.20374 1.21655 1.22676 1.26798 1.28337 1.30079 1.30995 1.32234 1.33665 1.35298 1.38502 1.43440 1.47483 1.50350 1.51211 1.55832 1.58762 1.63374 22.29115 22.32832 22.37062 22.51030 22.53348 22.54362 22.55651 22.56406 22.56740 22.56890 22.61426 22.62620 22.62750 22.64464 22.67442 22.67575 22.68497 22.69548 22.69741 22.74152 22.77998 22.78353 22.79114 31.51285 31.53535 31.57986 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 N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.252982 -0.290091 -0.042948 -0.307073 -0.296836 0.003166 0.498576 0.406882 0.316430 -0.316812 -0.417951 -0.373599 -0.342293 -0.401045 -0.363798 -0.381301 -0.689358 -0.227201 -0.233067 -0.243852 -0.232776 -0.198161 -0.251634 -0.235479 -0.265854 -0.243476 0.242066 0.266654 0.269360 0.214827 0.177394 0.225328 0.256926 0.247354 0.272077 0.268783 0.260346 0.208531 0.215014 0.232686 0.225511 0.228154 0.229905 0.220543 0.221834 0.222410 0.224499 0.225520 0.226804 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 N N N C C C C C C C C C C C C C C C C C C C C C C C -0.252982 -0.020730 -0.042948 -0.065007 -0.030181 0.003166 0.498576 0.406882 0.316430 0.075410 -0.192623 -0.116674 -0.094939 -0.128968 -0.095014 -0.120955 -0.033126 -0.001690 -0.004912 -0.013947 -0.012233 0.023674 -0.029224 -0.010980 -0.040334 -0.016672 0.00000 -6.13393723e-02 1.13975326e+00 3.90176721e-01 4.17808191e+02 9.00547449e+00 2.85991626e+02 -2.57985919e+01 1.10043021e+01 2.02679881e+02 -9.7241 -6.3368 -5.0759 -0.0005 -0.0001 0.0005 17.9278 32.7486 34.0095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8540 32.7153 33.9424 37.3707 44.4906 52.3887 54.5465 69.9722 85.0979 117.0586 150.2912 169.8684 174.2012 221.6240 239.8057 242.4643 254.5607 274.2544 279.2510 284.5480 338.1840 401.5382 402.3201 403.3693 409.9397 414.6969 477.4217 490.8600 505.2963 517.8091 558.5388 579.3701 613.2790 614.2782 615.6462 635.6336 645.3766 666.4892 685.0505 692.9842 695.8894 704.8105 756.0528 764.2065 773.8761 807.6051 822.2884 829.8811 851.0438 854.7951 864.1714 872.6562 895.2996 913.9349 915.9652 926.4712 952.5183 966.1747 978.1446 979.6228 981.0527 986.0401 988.3076 989.3440 996.3716 997.1998 1005.9565 1013.3157 1025.6962 1031.7695 1034.4456 1052.9645 1071.8126 1084.2833 1087.0353 1105.8635 1111.5036 1149.5212 1155.0661 1169.2090 1170.9722 1172.8011 1185.1065 1187.1432 1189.2986 1197.0030 1214.2135 1249.5353 1253.7237 1282.4818 1302.5624 1313.1467 1321.6940 1326.7730 1338.0389 1364.8130 1379.0182 1383.1637 1386.2620 1389.6473 1391.9358 1435.7714 1441.5890 1448.1097 1450.9265 1473.1518 1480.2538 1481.8484 1482.3873 1492.5661 1496.1272 1528.6175 1579.5505 1585.5989 1593.0266 1610.7240 1611.8960 1614.5868 2851.5976 2981.9534 2993.9242 2995.5521 3008.0118 3074.6925 3094.9692 3106.9902 3123.1450 3125.2557 3126.8347 3133.2764 3133.9119 3137.1959 3148.3145 3149.9623 3153.6692 3159.1824 3164.4188 3165.3363 3167.7328 3182.6995 3460.0871 4.6260 3.9292 4.3806 3.9835 4.3153 3.8236 3.3995 4.8695 1.7992 4.5317 4.3790 4.3694 3.4871 3.7564 4.9626 4.0691 1.6889 2.7964 4.0723 4.8938 5.3223 2.9695 3.2357 3.4374 2.9761 4.1655 4.9724 3.4478 3.4750 3.8602 3.4763 1.7177 6.3714 6.4379 6.3056 5.5111 3.2947 6.0236 6.5134 1.9798 1.7936 1.7802 1.7106 1.8482 1.8417 1.1158 4.2342 1.3184 1.2570 1.2858 5.3833 5.1486 1.4429 1.7287 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1.7253 0.7607 0.8082 0.8781 2.5898 0.7457 2.3824 3.5674 0.7765 0.7791 2.5840 2.3094 1.3626 1.2867 1.3314 1.6394 1.5328 1.1035 1.1227 1.4244 1.5194 1.7903 2.0325 0.8475 0.8532 0.8535 0.9608 0.9396 0.9390 1.6499 1.4866 1.2648 1.1948 1.5581 2.5124 1.2312 1.4315 1.5041 1.4042 1.5064 6.1971 7.6507 8.2990 2.7900 1.7360 2.9147 2.6596 3.0227 1.5091 1.3803 1.4422 2.9014 2.8411 3.7623 1.4593 9.0712 8.9360 9.6972 9.0903 9.0869 9.3218 9.3043 5.1336 5.4362 5.7327 5.7411 5.7845 6.1179 6.2104 6.1881 6.2334 6.2420 6.2547 6.2976 6.3043 6.3262 6.3985 6.3904 6.4065 6.4407 6.4976 6.4843 6.5061 6.5372 7.5843 0.0395 0.0567 0.1773 0.2260 0.1336 0.2202 0.2666 0.0219 1.5174 0.3476 2.7682 0.2596 0.7210 0.9414 2.1346 0.9100 1.4878 1.7493 1.0066 0.1307 1.9169 0.0590 1.6081 0.1672 0.0366 4.5603 8.4388 19.2860 5.5678 2.0997 1.9881 101.9145 0.3046 0.3709 0.1281 5.6041 5.3936 8.0065 16.3977 33.1785 48.8154 43.6020 73.4279 36.2077 63.2945 6.0826 0.9228 0.0413 0.1188 0.8272 19.5516 4.0830 7.9283 13.9005 1.4959 6.3898 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