Gaussian 09 GINC-KIMIK2033 CBGUSER 000289993 EM64L-G09RevD.01 12-Apr-2018 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 380.3123999999997 0 1 AuxInfo=1/0/N:28,31,26,27,29,30,19,17,20,18,22,23,24,25,13,10,14,12,11,15,21,5,4,7,6,9,8,16,3,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,31.1/rA:51O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2;s3;s4;s8s9;s6;s5;s7;s9;s1s8;s10;s12s17;s13;s14s19;s16;s15;s15;s21;s21;s22;s23;s26s27;s24;s25;s29s30;s2;s10;s11;s12;s13;s14;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20121.inp" -scrdir="/scratch/" chk=000289993.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 000289993 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 16 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 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 15.9949146 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 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 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 16 6 8 32 7 9 5 6 10 7 13 12 14 11 16 11 15 17 33 34 18 35 19 36 20 37 22 23 21 18 38 39 20 40 41 24 25 26 42 27 43 29 44 30 45 28 46 28 47 48 31 49 31 50 51 1.212 1.4492 1.404 1.0321 1.4242 1.2916 1.476 1.4105 1.4028 1.4182 1.3979 1.4044 1.4049 1.3458 1.5331 1.4732 1.4954 1.3968 1.0909 1.0971 1.3961 1.0902 1.3981 1.0894 1.3961 1.0884 1.401 1.4018 1.4864 1.3986 1.0893 1.0891 1.399 1.0878 1.0897 1.4031 1.4052 1.3979 1.0883 1.3975 1.0911 1.397 1.0926 1.3963 1.0935 1.3988 1.0886 1.399 1.0886 1.0883 1.3993 1.0893 1.3992 1.0891 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 5 5 6 4 4 7 2 2 4 3 3 5 2 2 11 3 3 11 4 4 17 8 8 9 6 6 18 5 5 19 7 7 20 9 9 22 1 1 8 10 10 18 12 12 17 13 13 20 14 14 19 16 16 24 15 15 26 15 15 27 21 21 29 21 21 30 22 22 28 23 23 28 26 26 27 24 24 31 25 25 31 29 29 30 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 8 32 32 9 6 10 10 7 13 13 4 12 12 5 14 14 11 16 16 11 15 15 17 33 33 9 34 34 18 35 35 19 36 36 20 37 37 22 23 23 8 21 21 18 38 38 17 39 39 20 40 40 19 41 41 24 25 25 26 42 42 27 43 43 29 44 44 30 45 45 28 46 46 28 47 47 27 48 48 31 49 49 31 50 50 30 51 51 123.2675 112.7619 114.3223 124.5361 121.2425 119.6542 118.9755 118.5218 121.9766 119.4807 123.1679 116.2051 120.4702 119.0619 120.4878 120.1494 131.3595 109.9444 118.61 127.4824 117.8398 114.5587 120.4771 119.271 120.2427 128.6651 119.2468 112.0541 119.6959 119.7489 120.5534 120.1868 119.6988 120.1143 119.4391 119.8632 120.6959 120.3905 119.083 120.521 119.2795 123.1012 117.6187 120.1832 119.8221 119.9923 120.1694 119.8038 120.026 120.1351 119.8767 119.9881 120.6072 119.5744 119.8184 121.7616 118.2897 119.9315 119.5339 120.2153 120.2476 119.5355 119.9395 120.5231 119.8349 120.2767 119.8881 120.0034 119.3845 120.6116 120.1774 119.8231 119.9991 120.1712 119.8298 119.9982 120.0595 119.9654 119.9745 120.117 119.8576 120.0254 119.9324 119.9665 120.1006 120.176 119.9063 119.9176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 32 32 6 6 32 32 9 9 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 13 13 4 4 7 7 2 2 4 4 3 3 5 5 2 2 16 16 2 2 11 11 3 3 15 15 3 3 11 11 4 4 33 33 6 6 35 35 5 5 36 36 7 7 37 37 9 9 23 23 9 9 22 22 1 1 8 8 10 10 38 38 13 13 40 40 16 16 25 25 16 16 24 24 15 15 42 42 15 15 43 43 21 21 44 44 21 21 45 45 22 22 46 46 23 23 47 47 24 24 49 49 25 25 50 50 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 6 6 6 6 8 8 8 8 7 7 9 9 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 4 12 4 12 11 16 11 16 5 14 11 15 7 13 7 13 2 12 2 12 17 33 17 33 3 14 3 14 19 36 19 36 18 35 18 35 20 37 20 37 9 34 9 34 1 21 1 21 8 34 8 34 22 23 22 23 18 38 18 38 17 39 17 39 20 40 20 40 19 41 19 41 26 42 26 42 27 43 27 43 24 25 24 25 12 39 12 39 14 41 14 41 29 44 29 44 30 45 30 45 28 46 28 46 28 47 28 47 31 49 31 49 31 50 31 50 27 48 27 48 26 48 26 48 30 51 30 51 29 51 29 51 -78.7502 105.79 65.2941 -110.1657 0.8093 -175.6867 -142.7374 40.7667 -80.6238 105.6654 -9.332 174.8741 76.0349 -105.6367 -99.8133 78.5151 10.7575 -173.9692 -173.3668 1.9066 174.9461 -3.9483 -0.9965 -179.8908 4.7831 178.5156 -173.5881 0.1445 -178.7395 1.3613 -0.4267 179.6742 174.2796 -5.2282 -1.3112 179.181 173.7423 -5.7786 0.1 -179.4208 14.2963 -168.0053 -169.456 8.2424 -56.7822 123.4872 126.2131 -53.5175 60.0917 -117.7416 -123.9972 58.1695 99.7392 -81.1074 -76.592 102.5614 -0.5065 -179.9509 178.3771 -1.0673 -0.2129 -179.9098 179.2909 -0.4061 0.4656 -179.5809 -179.6357 0.3178 -0.0642 179.881 179.4526 -0.6022 178.7937 -1.859 -0.3475 178.9998 -178.7041 1.7882 0.4481 -179.0595 156.4086 -22.0818 -23.8719 157.6377 1.1219 -179.1818 -179.4346 0.2616 -0.218 179.8369 179.8286 -0.1165 -178.9725 0.8027 -0.5064 179.2688 179.3511 -0.3899 0.8322 -178.9088 -0.0064 179.755 -179.3535 0.408 -0.1953 -179.8679 179.3094 -0.3632 -0.0823 179.9606 -179.8583 0.1845 -0.5669 179.6924 179.1708 -0.5699 0.2568 179.9563 -179.5042 0.1954 -0.155 -179.8546 179.517 -0.1825 0.3488 -179.7875 -179.6941 0.1695 -0.0227 -179.8863 179.7176 -0.146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 306 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 51 51 51 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= 25651 NPrTT= 133066 LenC2= 21880 LenP2D= 67169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.35D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00479 0.00516 0.00897 0.01309 0.01584 0.01669 0.01735 0.01741 0.01768 0.01839 0.01851 0.01978 0.01988 0.02046 0.02060 0.02072 0.02075 0.02081 0.02085 0.02089 0.02093 0.02098 0.02100 0.02101 0.02104 0.02106 0.02109 0.02110 0.02110 0.02112 0.02114 0.02115 0.02116 0.02119 0.02121 0.02123 0.02124 0.02126 0.02141 0.02192 0.02202 0.02382 0.02445 0.03309 0.03412 0.04507 0.10014 0.12053 0.14962 0.15172 0.15865 0.15941 0.15997 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16014 0.16023 0.16031 0.16086 0.16146 0.20769 0.21868 0.21976 0.21994 0.22005 0.22012 0.22020 0.22242 0.22479 0.22714 0.22910 0.23519 0.23609 0.24254 0.24426 0.24459 0.24687 0.24815 0.25011 0.25345 0.25498 0.29662 0.31344 0.32893 0.33740 0.34223 0.34399 0.34430 0.34560 0.34704 0.34732 0.34793 0.34795 0.34838 0.34861 0.34894 0.34896 0.34908 0.34915 0.34950 0.34976 0.34991 0.35000 0.35057 0.35205 0.36866 0.37419 0.38994 0.40096 0.40946 0.41228 0.41513 0.41589 0.41607 0.41726 0.42395 0.42936 0.43645 0.43879 0.44244 0.44652 0.45189 0.45318 0.45443 0.45481 0.45719 0.45810 0.45831 0.45885 0.46063 0.46125 0.46165 0.47005 0.48591 0.49662 0.54273 0.66984 0.83926 RFO step: Lambda=-8.97543071D-08. 1 2 0.00106798 0.00000066 0.00000101 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 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 2.40994 2.71779 2.61618 1.94706 2.67300 2.48663 2.82213 2.69284 2.67904 2.70186 2.67507 2.67844 2.68742 2.61884 2.87003 2.80725 2.83510 2.66866 2.07014 2.06846 2.66726 2.07024 2.66870 2.07167 2.66336 2.06930 2.68286 2.68614 2.83060 2.67097 2.07021 2.07015 2.67401 2.06936 2.07112 2.68631 2.68612 2.66870 2.07147 2.66159 2.06818 2.66770 2.06918 2.66248 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2.08694 2.09437 2.10187 2.08242 2.09808 2.10268 2.09908 2.08652 2.09750 2.14306 2.05591 2.08012 2.10568 2.08184 2.09541 2.10325 2.06023 2.11970 2.09817 2.09373 2.09043 2.10221 2.07098 2.11000 2.09521 2.09372 2.09422 2.09855 2.09230 2.09234 2.08883 2.09700 2.09736 2.09825 2.08946 2.09547 2.09551 2.09212 2.09553 2.09152 2.09539 2.09622 -1.37348 1.88013 1.80017 -1.22941 0.11379 -3.04480 -3.05854 0.06606 -1.47562 1.81734 -0.07655 -3.08833 1.28253 -1.89121 -1.86131 1.24814 0.11411 3.14107 -3.02528 0.00168 -3.14006 0.00822 -0.00065 -3.13555 0.13313 3.12283 -2.97691 0.01279 -3.13655 0.02575 -0.02691 3.13539 3.03217 -0.10544 0.00074 -3.13686 3.00756 -0.12324 0.01465 -3.11615 0.20295 -3.03006 -2.92022 0.12995 -0.27312 2.87345 2.85339 -0.28322 0.95545 -2.09644 -2.31617 0.91512 -2.91941 0.20882 0.34155 -2.81341 -0.00279 -3.14147 3.13199 -0.00668 -0.00420 3.13869 3.13332 -0.00697 0.01330 -3.12861 3.13389 -0.00803 -0.02859 3.12686 3.10198 -0.02575 3.13379 0.01656 0.00538 -3.11185 -3.13402 0.00356 -0.00553 3.13205 2.39674 -0.64682 -0.74992 2.48971 0.00520 -3.13770 -3.13932 0.00097 0.01462 -3.14092 -3.12665 0.00099 -3.06196 0.03517 -0.01970 3.07743 3.08390 -0.05674 0.03669 -3.10395 -0.00091 -3.13459 3.11613 -0.01755 0.00121 -3.13856 -3.13624 0.00718 -0.00857 3.12750 -3.10578 0.03028 -0.02535 3.12283 3.11527 -0.01974 -0.00349 3.14074 3.13019 -0.00876 0.00334 -3.14088 -3.14008 -0.00112 0.02021 -3.13286 -3.11584 0.01428 -0.00328 -3.13339 3.13171 0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000012 0.004533 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.073228e-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 R53 R54 R55 1 2 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 16 6 8 32 7 9 5 6 10 7 13 12 14 11 16 11 15 17 33 34 18 35 19 36 20 37 22 23 21 18 38 39 20 40 41 24 25 26 42 27 43 29 44 30 45 28 46 28 47 48 31 49 31 50 51 1.2753 1.4382 1.3844 1.0303 1.4145 1.3159 1.4934 1.425 1.4177 1.4298 1.4156 1.4174 1.4221 1.3858 1.5188 1.4855 1.5003 1.4122 1.0955 1.0946 1.4115 1.0955 1.4122 1.0963 1.4094 1.095 1.4197 1.4214 1.4979 1.4134 1.0955 1.0955 1.415 1.0951 1.096 1.4215 1.4214 1.4122 1.0962 1.4085 1.0944 1.4117 1.095 1.4089 1.0949 1.4135 1.0958 1.417 1.0958 1.096 1.4139 1.0954 1.416 1.0953 1.0956 -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 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 6 6 8 7 5 5 6 4 4 7 2 2 4 3 3 5 2 2 11 3 3 11 4 4 17 8 8 9 6 6 18 5 5 19 7 7 20 9 9 22 1 1 8 10 10 18 12 12 17 13 13 20 14 14 19 16 16 24 15 15 26 15 15 27 21 21 29 21 21 30 22 22 28 23 23 28 26 26 27 24 24 31 25 25 31 29 29 30 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 8 32 32 9 6 10 10 7 13 13 4 12 12 5 14 14 11 16 16 11 15 15 17 33 33 9 34 34 18 35 35 19 36 36 20 37 37 22 23 23 8 21 21 18 38 38 17 39 39 20 40 40 19 41 41 24 25 25 26 42 42 27 43 43 29 44 44 30 45 45 28 46 46 28 47 47 27 48 48 31 49 49 31 50 50 30 51 51 130.2485 117.4741 112.2554 126.6177 121.1843 120.3651 118.4506 119.7761 121.0169 119.1811 121.7302 117.7921 120.1659 121.1043 118.9879 119.3424 129.7884 110.2116 119.9929 125.1802 117.1182 117.3058 121.3339 118.5047 120.1602 130.4287 115.8813 113.5095 120.6364 118.6772 120.686 121.281 118.6311 120.0773 120.5868 118.6535 120.7569 120.8654 120.2547 118.8753 117.812 119.5386 122.6487 119.8397 119.9554 120.2047 119.5728 119.9996 120.4276 119.313 120.2115 120.4755 120.2671 119.5499 120.1781 122.7848 117.7971 119.1826 120.6483 119.2866 120.0504 120.5101 118.0369 121.4525 120.2155 119.9607 119.775 120.448 118.6591 120.8928 120.0483 119.959 119.9912 120.238 119.879 119.883 119.6789 120.15 120.1709 120.2201 119.7184 120.0607 120.0634 119.8703 120.0652 119.8361 120.0567 120.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 32 32 6 6 32 32 9 9 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 13 13 4 4 7 7 2 2 4 4 3 3 5 5 2 2 16 16 2 2 11 11 3 3 15 15 3 3 11 11 4 4 33 33 6 6 35 35 5 5 36 36 7 7 37 37 9 9 23 23 9 9 22 22 1 1 8 8 10 10 38 38 13 13 40 40 16 16 25 25 16 16 24 24 15 15 42 42 15 15 43 43 21 21 44 44 21 21 45 45 22 22 46 46 23 23 47 47 24 24 49 49 25 25 50 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 6 6 6 6 8 8 8 8 7 7 9 9 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 4 12 4 12 11 16 11 16 5 14 11 15 7 13 7 13 2 12 2 12 17 33 17 33 3 14 3 14 19 36 19 36 18 35 18 35 20 37 20 37 9 34 9 34 1 21 1 21 8 34 8 34 22 23 22 23 18 38 18 38 17 39 17 39 20 40 20 40 19 41 19 41 26 42 26 42 27 43 27 43 24 25 24 25 12 39 12 39 14 41 14 41 29 44 29 44 30 45 30 45 28 46 28 46 28 47 28 47 31 49 31 49 31 50 31 50 27 48 27 48 26 48 26 48 30 51 30 51 29 51 29 -78.7626 107.6419 103.095 -70.5005 6.5874 -174.4053 -175.1933 3.814 -84.446 104.2337 -4.4507 -177.0098 73.5206 -108.345 -106.5992 71.5352 6.5321 179.9783 -173.3503 0.0959 -179.9218 0.4604 -0.0384 -179.6561 7.5969 178.8869 -170.5718 0.7182 -179.6855 1.4983 -1.5402 179.6435 173.7461 -6.0259 0.0462 -179.7258 172.3334 -7.0569 0.8578 -178.5325 11.6635 -173.5992 -167.2609 7.4764 -15.638 164.6631 163.4812 -16.2176 54.7136 -120.1232 -132.7399 52.4232 -167.3004 11.9164 19.5411 -161.2422 -0.1613 -179.9941 179.4501 -0.3826 -0.2464 179.8304 179.521 -0.4023 0.7704 -179.2523 179.5697 -0.453 -1.6466 179.1516 177.7308 -1.4711 179.5402 0.9358 0.3128 -178.2916 -179.5564 0.2181 -0.3242 179.4502 137.3152 -37.0565 -42.9909 142.6374 0.3022 -179.7749 -179.8655 0.0574 0.8327 -179.9705 -179.1446 0.0522 -175.433 2.0208 -1.1359 176.3178 176.6937 -3.2583 2.1127 -177.8392 -0.0516 -179.5986 178.5422 -1.0048 0.0748 -179.8209 -179.6918 0.4125 -0.4916 179.1924 -177.9501 1.7339 -1.4582 178.9199 178.4927 -1.1292 -0.2023 179.9539 179.3446 -0.4992 0.1909 -179.9653 -179.9134 -0.0695 1.1631 -179.4998 -178.5198 0.8173 -0.1898 -179.5266 179.4313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.3123999999997 AuxInfo=1/0/N:28,31,26,27,29,30,19,17,20,18,22,23,24,25,13,10,14,12,11,15,21,5,4,7,6,9,8,16,3,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,31.1/rA:51O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2;s3;s4;s8s9;s6;s5;s7;s9;s1s8;s10;s12s17;s13;s14s19;s16;s15;s15;s21;s21;s22;s23;s26s27;s24;s25;s29s30;s2;s10;s11;s12;s13;s14;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1768459 0.1293943 0.1014093 -9.95337 -9.94747 -9.93479 -9.92225 -9.92001 -9.91991 -9.91816 -9.91632 -9.91599 -9.91588 -9.91138 -9.91114 -9.91091 -9.91087 -9.90906 -9.90844 -9.90352 -9.90306 -9.90223 -9.90172 -9.90093 -9.90043 -9.90007 -9.89863 -9.89635 -9.89376 -0.99164 -0.87605 -0.85990 -0.79954 -0.79566 -0.78422 -0.77129 -0.72781 -0.71243 -0.70582 -0.69548 -0.69155 -0.67870 -0.67377 -0.66717 -0.65836 -0.61173 -0.58334 -0.57772 -0.56677 -0.55980 -0.54926 -0.54324 -0.53869 -0.52818 -0.51225 -0.50548 -0.49076 -0.47474 -0.47008 -0.45684 -0.44532 -0.43392 -0.42551 -0.42111 -0.41536 -0.41489 -0.41017 -0.40573 -0.40102 -0.39425 -0.39067 -0.38830 -0.38650 -0.37959 -0.37671 -0.37609 -0.37315 -0.36678 -0.33885 -0.33582 -0.33343 -0.33281 -0.32703 -0.32548 -0.31993 -0.31595 -0.31235 -0.30822 -0.30666 -0.30086 -0.29066 -0.26733 -0.25121 -0.24462 -0.24221 -0.23707 -0.23395 -0.22738 -0.22589 -0.22107 -0.21565 -0.18650 -0.17888 -0.09587 -0.06502 -0.04981 -0.04708 -0.04395 -0.03435 -0.03158 -0.02791 -0.01962 -0.01576 0.01414 0.06459 0.08208 0.08867 0.09359 0.10034 0.10156 0.10404 0.10759 0.11475 0.12071 0.12177 0.12565 0.12837 0.13280 0.13431 0.13598 0.14154 0.14406 0.14783 0.15119 0.15287 0.15830 0.16453 0.16966 0.17817 0.18327 0.18847 0.19637 0.20111 0.20527 0.20712 0.21204 0.21425 0.21751 0.22224 0.22685 0.23143 0.23831 0.24337 0.25093 0.25563 0.25909 0.26191 0.26403 0.26821 0.27242 0.27898 0.28192 0.28598 0.28819 0.29432 0.29524 0.29886 0.30399 0.30968 0.31192 0.31519 0.32418 0.32750 0.33026 0.33741 0.34204 0.34615 0.34822 0.35211 0.35598 0.35784 0.36190 0.36249 0.36770 0.37046 0.37070 0.37553 0.37872 0.38019 0.38328 0.38651 0.38787 0.39434 0.39612 0.39985 0.40676 0.40726 0.41060 0.41878 0.41970 0.42336 0.42477 0.42693 0.43389 0.43558 0.43844 0.44069 0.44379 0.45447 0.45526 0.45935 0.46242 0.47071 0.47517 0.48043 0.48794 0.49595 0.49720 0.50446 0.51028 0.51789 0.52024 0.52610 0.53624 0.54082 0.55186 0.55876 0.56629 0.57920 0.58106 0.58769 0.59809 0.60724 0.61236 0.61539 0.61660 0.62461 0.63207 0.63618 0.64008 0.64089 0.64689 0.65309 0.65993 0.66757 0.67165 0.67831 0.68399 0.69235 0.69675 0.71387 0.72329 0.72869 0.73792 0.74735 0.75176 0.77491 0.78876 0.79643 0.81863 0.82416 0.83639 0.86329 0.86406 0.86653 0.88277 0.89705 0.90407 0.91374 0.91858 0.92571 0.92959 0.93484 0.93963 0.94872 0.95536 0.96742 0.98522 0.99309 1.00875 1.01273 1.01705 1.03636 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -2.2151 -1.5276 -1.4803 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AuxInfo=1/0/N:28,31,26,27,29,30,19,17,20,18,22,23,24,25,13,10,14,12,11,15,21,5,4,7,6,9,8,16,3,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,31.1/rA:51O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2;s3;s4;s8s9;s6;s5;s7;s9;s1s8;s10;s12s17;s13;s14s19;s16;s15;s15;s21;s21;s22;s23;s26s27;s24;s25;s29s30;s2;s10;s11;s12;s13;s14;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1635605 0.1238857 0.0965059 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= 340 340 340 340 340 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 25651 NPrTT= 133066 LenC2= 21610 LenP2D= 66009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.87D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 340 341 341 341 341 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1261.53526471375 -1261.68376171057 -0.148496996820 -1261.81895661279 -0.135194902226 -1260.77570976136 1.043246851430 -1261.85776034724 -1.082050585875 -1261.95476829186 -0.097007944622 -1261.96488768925 -0.010119397385 -1261.96569599445 -0.000808305204 -1261.96588054578 -0.000184551329 -1261.96589990662 -0.000019360846 -1261.96610779643 -0.000207889808 -1261.96614506906 -0.000037272624 -1261.96613224028 0.000012828772 -1261.96614616975 -0.000013929462 -1261.96614675935 -0.000000589600 -1261.96614676159 -0.000000002240 -1261.96614676202 -0.000000000438 -1261.96614676208 -0.000000000060 -1261.96614676219 -0.000000000109 -1261.96614676 19 1.256856890793e+03 -8.597488679683e+03 3.247278584020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 939524096 MDV= 939273235 LenX= 939273235 LenY= 939150294 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. -8.71490146e-01 -6.00996258e-01 -5.82396847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 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 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 0.018821698 0.078010146 0.004058607 0.015274818 0.000043785 0.011714549 0.019215357 0.005160046 0.003651918 -0.000714437 0.002011958 0.002091803 -0.002782305 0.000273992 -0.000620627 -0.009819598 0.002727921 -0.004964107 -0.008810682 -0.011125756 -0.001588272 -0.012988171 0.027129906 -0.019017474 -0.006834502 -0.007540967 -0.001992791 0.006947214 -0.000473163 0.002064747 0.000301669 -0.014386585 0.014122849 -0.004610451 0.000946898 -0.001805376 0.003657917 0.003022555 -0.003297838 -0.001549931 -0.003593767 0.004428258 0.004249412 0.009446377 0.004551220 -0.007456186 -0.074003599 -0.002939790 0.009036888 -0.005703677 -0.004295161 -0.001300888 -0.007903998 -0.010141849 0.006851477 0.010528416 0.001000758 0.000115652 0.004902514 0.009398533 0.005694353 0.003625938 0.003863291 -0.003761175 0.001995017 0.003483643 0.004882224 0.002353523 -0.006111559 0.005655890 -0.008913309 -0.004296989 -0.001356324 0.010161903 0.003728934 -0.005839616 -0.004205358 0.007765408 0.002847859 -0.004592520 -0.007948827 -0.003575708 -0.010050376 -0.001482494 -0.002061480 -0.008824441 -0.005032005 -0.005075096 0.008325002 0.004284962 -0.011082191 -0.004538896 -0.000953565 -0.007838656 -0.001121283 -0.000791208 0.001973035 0.000103330 0.002008771 -0.003321757 0.001972455 -0.004047852 -0.002744595 0.002096437 -0.000383208 0.001308955 0.001498021 -0.003960785 -0.001478915 -0.002859289 0.002809095 0.003212726 -0.002387511 -0.001743623 -0.000410946 -0.002367840 -0.003920158 0.002796469 0.004370914 0.000600847 0.000279377 0.001887062 0.003769741 -0.001217660 0.002707854 0.004410535 0.001428082 0.001335941 -0.001522580 0.001358416 -0.000493637 0.000117879 0.001699169 0.000775281 0.000311118 -0.002655743 -0.002450652 0.003479836 0.001404057 -0.002626267 -0.004048407 -0.001694329 -0.004872753 -0.000621449 -0.001110212 -0.003462581 -0.001892504 -0.003166947 0.002306641 0.001800172 -0.003754209 -0.001221605 -0.000096978 0.078010146 0.010618349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1261.99792635264 -1261.99786080274 0.000065549893 -1261.99786323298 -0.000002430235 -1261.99807279970 -0.000209566720 -1261.99809298148 -0.000020181778 -1261.99807363963 0.000019341846 -1261.99809473943 -0.000021099799 -1261.99809564840 -0.000000908971 -1261.99809565431 -0.000000005910 -1261.99809565521 -0.000000000902 -1261.99809565526 -0.000000000050 -1261.99809565531 -0.000000000040 -1261.99809566 12 1.255474909932e+03 -8.483971175310e+03 3.191371218280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 939524096 MDV= 939273235 LenX= 939273235 LenY= 939150294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V -18.767995 -14.022521 -13.996776 -10.001510 -9.966478 -9.963904 -9.950619 -9.936824 -9.933432 -9.926233 -9.924560 -9.922705 -9.921590 -9.921184 -9.920250 -9.917390 -9.911982 -9.911927 -9.911635 -9.910916 -9.910733 -9.910551 -9.909821 -9.908608 -9.908555 -9.908436 -9.904050 -9.900601 -9.900466 -9.897331 -9.895743 -0.964197 -0.870869 -0.854802 -0.794053 -0.787583 -0.778120 -0.762215 -0.725244 -0.705396 -0.702144 -0.694283 -0.690665 -0.677893 -0.667976 -0.660475 -0.653534 -0.612053 -0.582290 -0.579214 -0.563868 -0.560910 -0.550063 -0.539767 -0.534800 -0.524025 -0.511611 -0.502814 -0.490058 -0.471169 -0.465819 -0.458482 -0.446094 -0.425386 -0.422943 -0.419716 -0.417608 -0.410787 -0.409907 -0.400366 -0.398636 -0.392616 -0.389184 -0.386513 -0.382124 -0.378164 -0.375069 -0.371624 -0.369503 -0.362065 -0.341438 -0.333273 -0.332617 -0.329430 -0.327443 -0.325960 -0.316205 -0.315093 -0.312048 -0.306175 -0.302621 -0.300358 -0.294590 -0.275095 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1.476607 1.506629 1.514305 1.542380 1.575043 1.709011 22.256057 22.329848 22.383675 22.448217 22.473165 22.531130 22.538556 22.544876 22.556966 22.560129 22.580122 22.591948 22.603921 22.607247 22.623416 22.651759 22.664272 22.667131 22.675814 22.683138 22.689473 22.700914 22.716885 22.739642 22.763768 22.780355 22.783954 22.798942 31.570041 31.589093 41.538574 29.117051 22.044760 22.044286 15.954600 15.955695 15.954973 15.955568 15.954213 15.953427 15.954233 15.956005 15.955717 15.954464 15.955759 15.953027 15.953456 15.954309 15.956037 15.955713 15.954272 15.955840 15.955594 15.953036 15.955627 15.952732 15.954432 15.954150 15.956020 15.954613 15.954567 15.955975 2.548039 1.880827 1.936644 1.514508 1.527662 1.520992 1.538116 1.634282 1.605221 1.624155 1.640687 1.628254 1.606089 1.672376 1.704706 1.678411 1.691405 1.644760 1.576420 1.454105 1.474105 1.470342 1.539377 1.504902 1.516566 1.429344 1.337471 1.255775 1.097382 1.332610 1.379865 1.379635 1.412269 1.337867 1.371205 1.384577 1.405897 1.337083 1.343132 1.328650 1.338412 1.249325 1.375795 1.327144 1.361336 1.194428 1.459305 1.440143 1.710954 1.097521 1.324612 1.110121 1.224929 1.113442 1.443252 1.373022 1.393937 1.375691 1.306587 1.401525 1.402608 1.520775 1.479463 1.384230 1.409791 1.164278 1.292464 1.225164 1.141990 1.677599 1.679023 1.263060 1.625860 1.643804 1.838558 1.609197 1.405632 1.457047 1.488944 1.471484 1.391547 1.455248 1.558123 1.709428 1.841163 1.156824 1.576499 1.707875 1.563014 1.481427 1.272672 1.660754 1.712001 1.336245 1.135463 1.218640 1.171379 1.111102 1.158498 1.132047 1.158578 1.182921 1.176959 1.178246 1.267966 1.325490 1.528767 1.564480 1.693575 1.467486 1.179269 1.969850 1.503853 1.445363 0.981645 1.552302 1.238180 1.618171 1.349577 1.148848 1.132224 1.222614 1.188297 1.390977 1.347295 1.304674 1.300736 1.362419 1.368286 1.489395 1.519736 1.331619 1.613113 1.478098 1.674098 1.685334 1.520553 1.508619 1.495461 1.778095 1.493849 1.509243 1.731365 1.592133 1.662909 1.409673 1.854638 1.782102 1.706096 1.638977 1.618392 1.578039 1.630295 1.954183 1.592690 1.639672 1.611410 1.623487 1.692261 1.751700 1.901590 1.725822 1.739339 1.932841 1.651750 1.846957 1.668706 1.640354 1.805657 2.108979 2.003951 1.823852 1.841841 1.995693 1.836708 2.024698 2.010347 2.053299 1.970706 2.075746 2.246034 2.050132 2.104421 1.995399 1.901251 1.868882 2.380822 1.850561 1.856774 1.765628 1.887419 2.050162 2.254369 2.032789 2.601393 2.053362 1.920223 2.088670 2.348839 2.011839 2.362357 2.586383 2.013825 2.111834 2.061552 2.068239 2.912590 2.487820 2.701790 2.721873 2.105733 2.292012 3.043868 2.153429 2.432718 2.355514 1.979265 2.359615 2.405750 2.308018 2.487411 2.416181 2.614242 2.526230 2.618871 2.426385 2.135165 2.341693 2.408059 2.329470 2.408377 2.530282 2.435918 2.329420 2.478201 2.749703 2.817437 2.879895 2.927700 2.830327 2.865967 2.905581 2.733102 2.866653 2.941005 2.854700 2.884188 2.894129 2.733190 2.932943 2.866203 2.906791 2.975548 2.856071 2.985331 2.964159 2.902345 2.916881 2.888679 2.892219 2.746332 2.686852 2.658003 2.806244 2.687806 2.785032 2.712244 2.739062 2.686371 2.773722 2.849259 2.773546 2.940660 2.833952 2.826106 2.798079 2.756635 2.763183 2.830679 2.817226 3.020936 2.963824 2.927357 2.976242 2.964647 3.997688 4.249329 5.031559 57.412414 57.409479 57.407239 57.405576 57.413361 57.410860 57.406502 57.408818 57.406094 57.407086 57.405367 57.405779 57.405292 57.401861 57.399873 57.391580 57.395716 57.397425 57.398653 57.398631 57.398897 57.397731 57.395103 57.389278 57.381936 57.381021 57.380429 57.388054 80.071912 80.067509 105.843266 1.255474909932D+03 PT24787.500S 2018-04-12T22:59:03.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13245 0.85921 0.97311 0.85301 1.32900 1.10916 0.96545 0.41202 0.20053 0.33763 1.15916 0.83102 0.81744 0.80191 1.03819 0.97683 1.09005 0.25235 0.19103 0.32019 1.15964 0.83037 0.87351 0.77559 1.01004 1.05716 0.88822 0.05456 0.10584 0.22541 1.17431 0.81370 0.75255 0.45776 0.90877 0.83291 0.88191 -0.09332 0.10219 -0.04384 1.17425 0.81377 0.74655 0.45110 0.84989 0.89755 0.89310 0.14471 -0.01039 -0.13459 1.17434 0.81381 0.75504 0.40079 0.85379 0.82943 0.89934 -0.00430 0.13430 0.00599 1.17436 0.81376 0.76409 0.39063 0.83268 0.81228 0.94488 0.14238 0.02401 -0.06956 1.17438 0.81385 0.76182 0.36067 0.83652 0.89945 0.83676 0.04478 0.02876 0.02096 1.17442 0.81375 0.77049 0.46207 0.87826 0.93551 0.74576 0.12358 0.06312 0.22187 1.17437 0.81393 0.75472 0.54890 0.92614 0.81561 0.88399 0.19477 0.14479 0.11191 1.17421 0.81393 0.74039 0.47923 0.91245 0.88005 0.88068 0.16358 0.09824 0.19037 1.17438 0.81394 0.75448 0.54518 0.92986 0.82185 0.87156 0.16628 0.14644 0.13654 1.17436 0.81397 0.75274 0.53660 0.81068 0.88027 0.93815 0.21541 0.11478 0.16469 1.17432 0.81402 0.74974 0.54401 0.82298 0.89332 0.92232 0.21201 0.09978 0.16211 1.17433 0.81375 0.75626 0.42845 0.82822 0.89039 0.89569 0.06682 -0.11519 -0.13782 1.17453 0.81360 0.78987 0.38274 0.94234 0.88088 0.68178 0.10561 0.08557 0.19177 1.17439 0.81411 0.75582 0.52422 0.91975 0.82534 0.87618 0.08945 0.19121 0.07280 1.17438 0.81412 0.75395 0.53410 0.90449 0.82982 0.89137 -0.02066 0.19036 0.16932 1.17435 0.81415 0.75187 0.51912 0.82239 0.89651 0.91162 0.21698 0.17658 -0.02777 1.17439 0.81412 0.75573 0.52212 0.80144 0.88039 0.93752 0.16318 0.07112 0.09630 1.17432 0.81383 0.75525 0.42534 0.90655 0.90460 0.81780 -0.09103 -0.14517 0.12994 1.17435 0.81400 0.75143 0.53916 0.81843 0.91248 0.90102 0.19549 0.10227 0.20430 1.17436 0.81391 0.75376 0.55176 0.82345 0.90794 0.89569 0.22910 0.06137 0.17026 1.17437 0.81392 0.75609 0.55581 0.94661 0.88950 0.78505 0.07254 0.12643 0.20434 1.17438 0.81398 0.75476 0.54991 0.92430 0.91225 0.78212 0.04501 0.20065 0.21827 1.17439 0.81411 0.75513 0.51132 0.81699 0.90692 0.89695 0.21901 0.03740 0.10495 1.17438 0.81409 0.75533 0.51094 0.81224 0.90922 0.90023 0.16229 0.05171 0.14822 1.17439 0.81414 0.75503 0.52167 0.81528 0.92253 0.88358 0.17301 0.15937 0.02767 1.17437 0.81409 0.75475 0.52049 0.92074 0.90797 0.79618 -0.02274 0.16996 0.21445 1.17438 0.81410 0.75477 0.52590 0.93492 0.89586 0.79320 0.07578 0.06385 0.20234 1.17441 0.81410 0.75906 0.52553 0.94577 0.88809 0.77685 0.13862 0.03428 0.17471 0.48595 0.18504 0.51611 0.22684 0.50921 0.23026 0.51530 0.21757 0.51869 0.22801 0.51669 0.23095 0.51838 0.24654 0.51861 0.24585 0.51958 0.25058 0.51898 0.25225 0.51947 0.23943 0.51588 0.22551 0.51448 0.21912 0.51265 0.21541 0.51966 0.24976 0.51967 0.24945 0.51959 0.24875 0.51805 0.24435 0.51836 0.24380 0.51809 0.24458 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O 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 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 -0.171570 -0.478165 0.019631 0.213068 0.174056 0.137477 0.170491 0.222036 -0.188836 -0.369134 -0.333134 -0.360506 -0.401651 -0.394604 0.399099 -0.048691 -0.243252 -0.241245 -0.255796 -0.216306 0.308563 -0.412923 -0.381590 -0.324670 -0.375625 -0.237165 -0.238654 -0.246662 -0.250274 -0.235092 -0.231434 0.329003 0.257049 0.260524 0.267127 0.253298 0.252369 0.235086 0.235542 0.229837 0.228769 0.241106 0.258616 0.266399 0.271938 0.230583 0.230878 0.231666 0.237605 0.237844 0.237322 0.00000 -9.96390 -9.95062 -9.93682 -9.93343 -9.92623 -9.92456 -9.92270 -9.92159 -9.92118 -9.92025 -9.91739 -9.91198 -9.91193 -9.91164 -9.91092 -9.91073 -9.91055 -9.90982 -9.90861 -9.90856 -9.90844 -9.90405 -9.90060 -9.90047 -9.89733 -9.89574 -0.96420 -0.87087 -0.85480 -0.79405 -0.78758 -0.77812 -0.76221 -0.72524 -0.70540 -0.70214 -0.69428 -0.69066 -0.67789 -0.66798 -0.66047 -0.65353 -0.61205 -0.58229 -0.57921 -0.56387 -0.56091 -0.55006 -0.53977 -0.53480 -0.52402 -0.51161 -0.50281 -0.49006 -0.47117 -0.46582 -0.45848 -0.44609 -0.42539 -0.42294 -0.41972 -0.41761 -0.41079 -0.40991 -0.40037 -0.39864 -0.39262 -0.38918 -0.38651 -0.38212 -0.37816 -0.37507 -0.37162 -0.36950 -0.36206 -0.34144 -0.33327 -0.33262 -0.32943 -0.32744 -0.32596 -0.31620 -0.31509 -0.31205 -0.30618 -0.30262 -0.30036 -0.29459 -0.27509 -0.25214 -0.24596 -0.24231 -0.23434 -0.23093 -0.22957 -0.22007 -0.21939 -0.21458 -0.18771 -0.17672 -0.11103 -0.07966 -0.05305 -0.04970 -0.04759 -0.04310 -0.03936 -0.02716 -0.02090 -0.00149 0.03387 0.06998 0.07745 0.08519 0.09358 0.09480 0.09909 0.10519 0.10761 0.11336 0.11762 0.12194 0.12878 0.12969 0.13197 0.13344 0.13750 0.13755 0.14150 0.14485 0.14865 0.15236 0.16071 0.16310 0.16695 0.17400 0.17969 0.19023 0.19458 0.20010 0.20171 0.20449 0.20584 0.21288 0.21646 0.21890 0.22452 0.22768 0.23509 0.23588 0.24626 0.25039 0.25794 0.26151 0.26499 0.27107 0.27298 0.27739 0.28272 0.28482 0.28636 0.29214 0.29420 0.29589 0.30453 0.30574 0.30641 0.31565 0.31948 0.32303 0.32991 0.33398 0.33663 0.34121 0.34624 0.34880 0.35113 0.35687 0.35855 0.36112 0.36353 0.36490 0.36600 0.36944 0.37129 0.37491 0.37791 0.37968 0.38312 0.38617 0.39015 0.39438 0.39672 0.40006 0.40339 0.40489 0.40737 0.41284 0.41838 0.41938 0.42131 0.42645 0.43093 0.43165 0.43296 0.43766 0.44215 0.44490 0.44710 0.45477 0.46101 0.46676 0.47208 0.47847 0.48481 0.49576 0.49994 0.50725 0.51406 0.51700 0.52348 0.52805 0.53735 0.53934 0.54522 0.56054 0.56937 0.58954 0.59319 0.59544 0.60116 0.60381 0.61146 0.61339 0.61819 0.62182 0.63155 0.63542 0.63602 0.65026 0.65618 0.66092 0.66540 0.67019 0.68465 0.68690 0.69691 0.70713 0.71243 0.72348 0.72808 0.73609 0.75492 0.77302 0.77524 0.80517 0.81978 0.83543 0.83749 0.84838 0.86431 0.89061 0.89668 0.90235 0.91205 0.91532 0.92207 0.92564 0.92750 0.93269 0.94038 0.94469 0.95612 0.96246 0.96860 0.98231 0.98800 1.00865 1.01577 1.02419 1.02612 1.03532 1.06138 1.07423 1.09705 1.10466 1.10872 1.12240 1.12942 1.13156 1.13611 1.15668 1.16671 1.18456 1.19468 1.19897 1.21377 1.21673 1.23377 1.23940 1.26576 1.28387 1.29967 1.31667 1.33749 1.40009 1.44508 1.47249 1.47661 1.50663 1.51430 1.54238 1.57504 1.70901 22.25606 22.32985 22.38367 22.44822 22.47317 22.53113 22.53856 22.54488 22.55697 22.56013 22.58012 22.59195 22.60392 22.60725 22.62342 22.65176 22.66427 22.66713 22.67581 22.68314 22.68947 22.70091 22.71688 22.73964 22.76377 22.78036 22.78395 22.79894 31.57004 31.58909 41.53857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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1.17438 0.81379 0.75189 0.48829 0.87212 0.89645 0.82874 -0.07700 -0.10688 0.04441 1.17460 0.81366 0.78626 0.43209 0.90515 0.83883 0.72777 0.08026 0.09674 0.17857 1.17442 0.81414 0.75538 0.53416 0.92024 0.79271 0.89089 0.10778 0.21163 0.03914 1.17441 0.81415 0.75485 0.54193 0.89808 0.79539 0.91210 -0.01457 0.21049 0.14332 1.17439 0.81418 0.75126 0.53155 0.81929 0.89259 0.90067 0.21007 0.17303 -0.00762 1.17442 0.81415 0.75527 0.53318 0.79843 0.87645 0.92724 0.16379 0.06577 0.11238 1.17435 0.81387 0.75439 0.44639 0.87783 0.91356 0.81632 -0.05952 -0.18365 0.13246 1.17439 0.81395 0.75303 0.56836 0.86134 0.92858 0.81886 0.16958 0.06177 0.20236 1.17440 0.81397 0.75441 0.56408 0.87781 0.91613 0.81248 0.21019 0.04156 0.21678 1.17440 0.81395 0.75453 0.55711 0.90275 0.90283 0.80135 0.07074 0.15154 0.23559 1.17441 0.81400 0.75562 0.56109 0.89629 0.92238 0.78378 0.08972 0.18151 0.17864 1.17441 0.81412 0.75408 0.52487 0.87363 0.91278 0.82105 0.18079 -0.00815 0.19482 1.17441 0.81412 0.75448 0.53013 0.86361 0.92496 0.81679 0.10431 0.06124 0.18658 1.17444 0.81414 0.75719 0.53379 0.85634 0.93492 0.80462 0.07818 0.14347 0.14015 1.17441 0.81414 0.75482 0.52764 0.89503 0.91798 0.79358 0.05343 0.13110 0.17448 1.17441 0.81414 0.75504 0.53531 0.89323 0.91361 0.79900 0.05097 0.07820 0.21871 1.17444 0.81414 0.75815 0.53849 0.91250 0.89627 0.78588 0.16031 -0.00184 0.19143 0.47735 0.18218 0.51443 0.23393 0.51002 0.22282 0.51395 0.23283 0.51546 0.23985 0.51417 0.23945 0.51557 0.25454 0.51551 0.25469 0.51602 0.25782 0.51612 0.25943 0.51576 0.25251 0.51087 0.21125 0.51553 0.22515 0.51195 0.22209 0.51620 0.25845 0.51588 0.25596 0.51581 0.25492 0.51528 0.25073 0.51516 0.25012 0.51524 0.24994 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O 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 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 -0.239096 -0.524568 -0.084880 0.203281 0.191808 0.186020 0.133883 0.303604 -0.019876 -0.372091 -0.363084 -0.364881 -0.382206 -0.380230 0.313827 -0.033920 -0.240483 -0.230146 -0.259412 -0.221082 0.314004 -0.352232 -0.381805 -0.364786 -0.357442 -0.242395 -0.230624 -0.237240 -0.236613 -0.232620 -0.229765 0.340467 0.251647 0.267165 0.253215 0.244685 0.246374 0.229890 0.229795 0.226162 0.224454 0.231721 0.277877 0.259324 0.265965 0.225348 0.228160 0.229262 0.233991 0.234728 0.234820 0.00000 -8.55352318e-01 -7.02323174e-01 -1.00557110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1741 -1.7851 -0.2556 2.8247 -156.4667 -171.5321 -169.3605 5.0790 -7.6578 8.8495 9.3197 -5.7456 -3.5740 5.0790 -7.6578 8.8495 -64.1445 -64.2497 30.4492 5.2207 10.7248 28.5367 34.8931 -0.7415 62.3668 -23.7314 -7506.0465 -5378.8028 -2687.0054 84.9143 26.3786 288.8251 -18.0118 393.6575 79.6045 -2202.4725 -1856.5123 -1461.6408 192.9797 146.3564 18.7901 0 -1261.9980957 7.178E-9 2.348E-5 6.9289635,-4.2717498,-2.6572136,3.7761187,-5.6933675,6.5793659 C01 [X(C28H20N2O1)] -0.8553523 -0.7023232 -0.1005571 @ 0.000020327 0.000037282 -0.000022650 -0.000047650 -0.000077942 0.000014703 0.000008968 -0.000121263 -0.000043827 0.000024318 -0.000006979 -0.000008521 -0.000003584 -0.000026259 0.000004687 0.000010827 0.000046417 0.000027999 0.000003358 0.000123608 0.000052153 0.000046052 0.000048378 -0.000022119 0.000012518 0.000032576 -0.000034541 -0.000008584 0.000007233 -0.000010514 -0.000056447 -0.000004142 0.000040834 0.000007371 -0.000011296 -0.000011010 -0.000001176 0.000005289 -0.000007213 -0.000031133 -0.000020822 -0.000027201 0.000037705 -0.000009715 0.000020063 -0.000033118 -0.000054600 0.000036954 -0.000001215 0.000002604 0.000002185 0.000001105 0.000008286 0.000001929 -0.000013859 -0.000005910 0.000011348 0.000014858 0.000019114 -0.000008061 0.000025878 -0.000017769 -0.000042171 -0.000018044 -0.000021050 -0.000004164 -0.000012562 0.000030668 -0.000008396 0.000012614 0.000004615 0.000014266 -0.000026917 0.000010589 0.000027810 0.000005481 0.000031722 -0.000003359 -0.000008494 -0.000010106 0.000001323 0.000020630 -0.000010176 0.000010987 -0.000006974 0.000003208 0.000008951 0.000012975 -0.000000583 -0.000009216 -0.000006231 -0.000015189 -0.000012262 -0.000006942 0.000007916 -0.000006926 -0.000001444 0.000004705 0.000001439 -0.000003985 0.000013089 -0.000001595 0.000000381 -0.000001636 0.000005378 -0.000002945 0.000000938 0.000002585 0.000003432 0.000010483 0.000003280 -0.000000400 0.000003627 0.000002194 0.000001493 0.000001477 0.000002888 -0.000004384 0.000002122 -0.000000770 -0.000004851 0.000003321 -0.000002426 0.000004140 -0.000010407 -0.000001334 0.000002171 -0.000006042 0.000005250 0.000005467 -0.000005853 -0.000003556 0.000000598 -0.000008655 -0.000007435 0.000005398 -0.000004611 0.000004073 0.000008966 0.000005500 -0.000002671 0.000003232 0.000004151 0.000002989 0.000002972 -0.000005035 -0.000000702 -0.000004178 -0.000006797 -0.000004032 0.000001883 -0.000006084 0.000000402 380.3123999999997 AuxInfo=1/0/N:28,31,26,27,29,30,19,17,20,18,22,23,24,25,13,10,14,12,11,15,21,5,4,7,6,9,8,16,3,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,31.1/rA:51O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2;s3;s4;s8s9;s6;s5;s7;s9;s1s8;s10;s12s17;s13;s14s19;s16;s15;s15;s21;s21;s22;s23;s26s27;s24;s25;s29s30;s2;s10;s11;s12;s13;s14;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000289993 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C28H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.3123999999997 0 1 AuxInfo=1/0/N:28,31,26,27,29,30,19,17,20,18,22,23,24,25,13,10,14,12,11,15,21,5,4,7,6,9,8,16,3,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,31.1/rA:51O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2;s3;s4;s8s9;s6;s5;s7;s9;s1s8;s10;s12s17;s13;s14s19;s16;s15;s15;s21;s21;s22;s23;s26s27;s24;s25;s29s30;s2;s10;s11;s12;s13;s14;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21356.inp" -scrdir="/scratch/" chk=000289993-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 000289993 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 16 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 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 15.9949146 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 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 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000047 0.077710 0.024257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.198111e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2775.1269473821 350 824 350 105 105 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 51 51 51 1.00e+00 60 F C28H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.3123999999997 AuxInfo=1/0/N:28,31,26,27,29,30,19,17,20,18,22,23,24,25,13,10,14,12,11,15,21,5,4,7,6,9,8,16,3,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.2,31.1/rA:51O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s2;s3;s4;s8s9;s6;s5;s7;s9;s1s8;s10;s12s17;s13;s14s19;s16;s15;s15;s21;s21;s22;s23;s26s27;s24;s25;s29s30;s2;s10;s11;s12;s13;s14;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1635605 0.1238857 0.0965059 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= 25651 NPrTT= 133066 LenC2= 21610 LenP2D= 66009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.87D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 340 341 341 341 341 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1261.59067483541 -1261.72769243789 -0.137017602480 -1261.83053609454 -0.102843656649 -1260.80549079194 1.025045302600 -1261.89478710439 -1.089296312448 -1261.96036834661 -0.065581242218 -1261.99539871248 -0.035030365870 -1261.99743987020 -0.002041157724 -1261.99802328476 -0.000583414555 -1261.99807699486 -0.000053710105 -1261.99808181371 -0.000004818854 -1261.99803378185 0.000048031862 -1261.99806288054 -0.000029098688 -1261.99805737765 0.000005502895 -1261.99806355451 -0.000006176864 -1261.99806374402 -0.000000189506 -1261.99806375089 -0.000000006877 -1261.99806375106 -0.000000000166 -1261.99806375114 -0.000000000076 -1261.99806375118 -0.000000000042 -1261.99806375 20 1.255475244177e+03 -8.483971600298e+03 3.191371344988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390928 IEndB= 390928 NGot= 939524096 MDV= 939272659 LenX= 939272659 LenY= 939149718 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523232 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= 720000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 9.86D+02 1.14D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 4.28D+02 3.18D+00. 153 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 1.27D+00 7.12D-02. 153 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 7.61D-04 1.38D-03. 127 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 1.19D-07 3.01D-05. 20 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 1.58D-11 2.61D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 3.91D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 762 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.257 -19.286 363.778 3.867 24.462 272.129 640.347 -51.455 753.053 -21.364 14.046 570.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14049.400S 2018-04-12T23:57:53.000+02:00 -18.76799 -14.02252 -13.99679 -10.00151 -9.96648 -9.96392 -9.95061 -9.93683 -9.93342 -9.92623 -9.92456 -9.92270 -9.92159 -9.92119 -9.92025 -9.91739 -9.91198 -9.91192 -9.91163 -9.91091 -9.91073 -9.91054 -9.90983 -9.90860 -9.90856 -9.90843 -9.90405 -9.90060 -9.90046 -9.89733 -9.89574 -0.96420 -0.87087 -0.85481 -0.79405 -0.78758 -0.77811 -0.76221 -0.72524 -0.70540 -0.70214 -0.69428 -0.69066 -0.67789 -0.66798 -0.66048 -0.65354 -0.61205 -0.58229 -0.57921 -0.56387 -0.56091 -0.55006 -0.53977 -0.53480 -0.52402 -0.51161 -0.50281 -0.49005 -0.47116 -0.46582 -0.45848 -0.44609 -0.42539 -0.42294 -0.41972 -0.41761 -0.41079 -0.40991 -0.40037 -0.39864 -0.39262 -0.38918 -0.38651 -0.38212 -0.37817 -0.37507 -0.37163 -0.36950 -0.36206 -0.34144 -0.33327 -0.33261 -0.32943 -0.32744 -0.32596 -0.31620 -0.31509 -0.31205 -0.30617 -0.30262 -0.30036 -0.29459 -0.27510 -0.25214 -0.24596 -0.24231 -0.23434 -0.23093 -0.22957 -0.22008 -0.21939 -0.21458 -0.18772 -0.17673 -0.11103 -0.07966 -0.05304 -0.04970 -0.04759 -0.04311 -0.03937 -0.02717 -0.02091 -0.00150 0.03387 0.06999 0.07745 0.08519 0.09359 0.09479 0.09911 0.10519 0.10761 0.11337 0.11763 0.12194 0.12878 0.12969 0.13197 0.13343 0.13751 0.13756 0.14150 0.14484 0.14864 0.15236 0.16071 0.16310 0.16695 0.17399 0.17968 0.19023 0.19458 0.20010 0.20169 0.20449 0.20584 0.21288 0.21645 0.21890 0.22451 0.22765 0.23510 0.23587 0.24628 0.25038 0.25794 0.26152 0.26500 0.27108 0.27302 0.27739 0.28273 0.28488 0.28637 0.29216 0.29423 0.29587 0.30455 0.30576 0.30642 0.31564 0.31948 0.32304 0.32992 0.33397 0.33662 0.34120 0.34623 0.34881 0.35113 0.35690 0.35859 0.36112 0.36352 0.36491 0.36604 0.36946 0.37130 0.37491 0.37793 0.37966 0.38312 0.38616 0.39016 0.39441 0.39670 0.40007 0.40340 0.40491 0.40737 0.41284 0.41841 0.41943 0.42134 0.42645 0.43099 0.43169 0.43301 0.43767 0.44218 0.44486 0.44711 0.45477 0.46100 0.46676 0.47208 0.47847 0.48479 0.49575 0.49994 0.50729 0.51406 0.51704 0.52348 0.52809 0.53734 0.53935 0.54522 0.56057 0.56935 0.58953 0.59322 0.59541 0.60116 0.60382 0.61147 0.61341 0.61819 0.62182 0.63151 0.63542 0.63602 0.65027 0.65621 0.66091 0.66542 0.67014 0.68463 0.68690 0.69692 0.70713 0.71243 0.72348 0.72808 0.73613 0.75493 0.77304 0.77524 0.80516 0.81980 0.83541 0.83752 0.84837 0.86429 0.89063 0.89669 0.90234 0.91205 0.91531 0.92209 0.92565 0.92751 0.93269 0.94040 0.94471 0.95613 0.96250 0.96856 0.98230 0.98800 1.00864 1.01580 1.02417 1.02613 1.03535 1.06138 1.07425 1.09706 1.10456 1.10873 1.12241 1.12943 1.13154 1.13613 1.15667 1.16671 1.18459 1.19465 1.19899 1.21376 1.21672 1.23385 1.23942 1.26576 1.28385 1.29967 1.31667 1.33753 1.40010 1.44507 1.47249 1.47661 1.50662 1.51432 1.54237 1.57503 1.70901 22.25606 22.32985 22.38368 22.44822 22.47317 22.53113 22.53856 22.54488 22.55697 22.56013 22.58013 22.59195 22.60392 22.60725 22.62342 22.65176 22.66428 22.66714 22.67582 22.68314 22.68948 22.70091 22.71689 22.73964 22.76377 22.78036 22.78396 22.79894 31.57004 31.58908 41.53858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O 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 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 -0.239097 -0.524655 -0.084585 0.203418 0.191648 0.186509 0.133721 0.303436 -0.020482 -0.372114 -0.362915 -0.365232 -0.382016 -0.380160 0.314086 -0.033859 -0.240459 -0.230123 -0.259410 -0.221093 0.314042 -0.352479 -0.381727 -0.364780 -0.357515 -0.242256 -0.230724 -0.237235 -0.236558 -0.232636 -0.229783 0.340475 0.251644 0.267166 0.253290 0.244642 0.246386 0.229876 0.229774 0.226161 0.224465 0.231783 0.277800 0.259307 0.265979 0.225288 0.228217 0.229254 0.233960 0.234728 0.234837 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O 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 C C C C C -0.239097 -0.184179 -0.084585 0.203418 0.191648 0.186509 0.133721 0.303436 -0.020482 -0.120470 -0.095748 -0.111941 -0.137374 -0.133774 0.314086 -0.033859 -0.010584 -0.000349 -0.033249 0.003372 0.314042 -0.120697 -0.103927 -0.105474 -0.091536 -0.016968 -0.002507 -0.007981 -0.002598 0.002092 0.005055 0.00000 -7.19395735e-01 8.16597428e-01 2.24848999e-01 3.63256778e+02 -1.92858630e+01 3.63778407e+02 3.86716863e+00 2.44621927e+01 2.72129340e+02 -7.5627 -4.6779 -0.0007 0.0000 0.0005 2.6883 16.3303 27.8277 33.0570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2369 27.7919 33.0249 38.4982 43.7933 55.1596 70.3223 75.4870 85.2413 100.2362 124.7841 158.1766 170.4083 192.3248 201.6232 214.3424 241.2425 273.0441 296.6527 311.7604 322.1666 347.1806 385.8919 399.2591 404.5217 407.7916 428.1129 450.3009 474.0803 485.5168 495.8574 523.2737 533.9982 567.4900 573.1281 575.5894 589.9684 612.8892 614.2983 616.1127 624.6450 642.0934 650.6864 666.4786 698.4413 702.4211 706.2293 720.7600 733.7182 752.5934 755.1425 766.1024 772.4093 783.0418 790.2640 800.5930 819.9726 848.9254 856.8178 862.7228 867.4330 873.9839 903.9929 936.6081 939.7786 941.4508 954.9161 976.0260 976.6589 983.0064 987.5106 988.5215 989.6229 992.0465 993.4771 1002.7197 1006.2674 1019.4313 1028.4109 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