Gaussian 09 GINC-KIMIK2020 CBGUSER 000278705 EM64L-G09RevD.01 25-Mar-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 370.2943999999997 0 1 AuxInfo=1/0/N:21,22,29,30,27,28,16,12,13,25,26,23,24,10,11,5,7,8,6,19,20,17,18,4,9,14,15,3,1,2/E:(3,4)(5,6)(10,11)(12,13)(20,21)(22,23)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1,30.1/rA:47O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3s4;s6;s9;s7;s8;s1s3;s2s3;s10s11;s14;s15;s17;s18s19;s12;s13s21;s17;s18;s19;s20;s23;s24;s25s27;s26s28;s5;s5;s10;s11;s12;s13;s16;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17847.inp" -scrdir="/scratch/" chk=000278705.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 000278705 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 14 15 9 14 15 5 6 9 7 31 32 8 10 8 12 13 11 16 33 16 34 21 35 22 36 17 18 37 19 23 20 24 20 25 26 22 38 39 27 40 28 41 29 42 30 43 29 44 30 45 46 47 1.2066 1.2104 1.4582 1.4469 1.4359 1.5084 1.431 1.3909 1.5093 1.1156 1.1046 1.4698 1.3866 1.4299 1.3848 1.3872 1.4139 1.4067 1.0872 1.3917 1.0913 1.4073 1.0865 1.4063 1.0869 1.4945 1.4961 1.0896 1.4029 1.4049 1.4028 1.4058 1.4772 1.4069 1.4073 1.3952 1.089 1.0883 1.3946 1.0931 1.3943 1.0936 1.395 1.0905 1.3948 1.0905 1.4002 1.0898 1.4001 1.0897 1.0906 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 5 5 6 4 4 4 7 7 31 4 4 8 5 5 8 6 6 7 3 3 4 6 6 16 9 9 16 7 7 21 8 8 22 1 1 3 2 2 3 10 10 11 14 14 19 15 15 20 17 17 20 18 18 19 12 12 22 13 13 21 17 17 27 18 18 28 19 19 29 20 20 30 23 23 29 24 24 30 25 25 27 26 26 28 3 3 3 4 4 4 5 5 5 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 14 15 15 6 9 9 7 31 32 31 32 32 8 10 10 8 12 12 7 13 13 4 11 11 16 33 33 16 34 34 21 35 35 22 36 36 3 17 17 3 18 18 11 37 37 19 23 23 20 24 24 20 25 25 19 26 26 22 38 38 21 39 39 27 40 40 28 41 41 29 42 42 30 43 43 29 44 44 30 45 45 27 46 46 28 47 47 116.8008 118.5727 124.592 110.2827 130.3188 119.394 103.1117 110.5383 112.3958 111.8556 112.6108 106.4423 108.1103 121.1271 130.7618 110.1921 129.1546 120.6528 108.2938 131.0944 120.6116 121.4869 118.9682 119.5351 118.5947 120.9711 120.4341 120.1982 119.3425 120.443 118.3857 121.2252 120.3888 118.4394 121.0632 120.4974 120.5664 124.5765 114.5559 120.7063 123.3164 115.6994 121.1497 119.3209 119.5293 123.4724 116.2089 120.3177 124.2514 115.6018 120.1463 121.2765 119.0841 119.632 121.63 119.1254 119.2435 121.0425 119.1811 119.7764 120.868 119.2989 119.8331 120.0869 119.6562 120.2566 120.2384 119.5268 120.2343 120.4287 119.7143 119.8535 120.4986 119.6935 119.8034 119.8338 120.0395 120.1267 119.799 120.0543 120.1466 120.2219 119.8966 119.8813 120.1702 119.9212 119.9086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 14 14 15 15 9 9 15 15 9 9 14 14 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 31 31 32 32 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 6 6 7 7 3 3 4 4 6 6 33 33 9 9 34 34 7 7 35 35 8 8 36 36 1 1 3 3 2 2 3 3 14 14 23 23 14 14 19 19 15 15 24 24 15 15 20 20 17 17 25 25 17 17 20 20 18 18 19 19 12 12 38 38 17 17 40 40 18 18 41 41 19 19 42 42 20 20 43 43 23 23 44 44 24 24 45 45 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 9 9 9 9 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 4 11 4 11 1 17 1 17 2 18 2 18 7 31 32 7 31 32 8 10 8 10 3 11 3 11 8 12 8 12 8 12 7 13 7 13 16 33 16 33 6 13 6 13 21 35 21 35 22 36 22 36 16 34 16 34 11 37 11 37 10 37 10 37 22 38 22 38 21 39 21 39 19 23 19 23 20 24 20 24 20 25 20 25 27 40 27 40 19 26 19 26 28 41 28 41 18 26 18 26 29 42 29 42 30 43 30 43 13 39 13 39 29 44 29 44 30 45 30 45 27 46 27 46 28 47 28 47 25 46 25 46 26 47 26 47 114.5995 -64.2561 -67.4381 113.7064 32.3122 -141.6663 -145.5141 40.5075 26.9725 -147.1691 -155.2368 30.6216 0.9887 -118.7102 122.519 -179.8017 60.4994 -58.2714 -0.8143 179.4702 179.8774 0.1618 1.6405 -179.5103 -179.2105 -0.3613 -0.8137 179.4407 117.9726 -61.773 -122.1985 58.056 0.2765 -179.6102 179.955 0.0683 0.1193 179.9795 -179.5238 0.3365 0.365 -179.7342 -179.8643 0.0364 179.7289 -0.081 0.0065 -179.8034 179.8188 -0.2138 -0.0562 179.9112 179.1632 0.6256 0.2849 -178.2527 -0.2001 179.642 179.9388 -0.2191 0.0001 -179.8417 178.5214 -1.3204 -0.0283 -179.9555 179.7833 -0.1439 0.0347 179.985 -179.933 0.0173 127.2181 -53.1349 -59.08 120.567 129.8174 -49.9082 -56.2109 124.0635 -3.2401 177.7557 177.1268 -1.8774 -178.1252 2.0773 1.5337 -178.2638 -1.791 178.6002 177.9228 -1.686 -178.7995 1.4547 1.4629 -178.283 46.3065 -134.0852 -134.6947 44.9136 0.8693 -178.4537 -178.1515 2.5255 0.7264 -178.5064 -178.8918 1.8753 0.0079 -179.9422 179.9346 -0.0154 -0.156 179.8209 179.6402 -0.3828 -0.2536 179.7331 179.4904 -0.5229 0.4928 -179.6448 179.8149 -0.3227 0.4723 -179.6032 179.7042 -0.3712 -0.8534 179.2842 179.1698 -0.6927 -0.711 179.3644 179.3023 -0.6223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 23005 NPrTT= 119997 LenC2= 19204 LenP2D= 59462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.66D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00870 0.00916 0.01060 0.01209 0.01354 0.01482 0.01507 0.01581 0.01619 0.01714 0.01739 0.01826 0.01850 0.01866 0.01942 0.02026 0.02047 0.02052 0.02063 0.02069 0.02073 0.02082 0.02085 0.02087 0.02097 0.02100 0.02109 0.02117 0.02119 0.02121 0.02134 0.02137 0.02139 0.02155 0.02164 0.02178 0.02187 0.02393 0.02442 0.04365 0.04884 0.05034 0.07150 0.08493 0.09327 0.15464 0.15858 0.15972 0.15991 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16031 0.16064 0.19146 0.21981 0.22000 0.22000 0.22096 0.22248 0.22556 0.22595 0.22742 0.23228 0.23539 0.23940 0.24358 0.24560 0.24721 0.24837 0.24923 0.24968 0.25002 0.25792 0.27006 0.29258 0.30335 0.30792 0.31569 0.32161 0.33207 0.33703 0.34319 0.34418 0.34530 0.34661 0.34740 0.34750 0.34755 0.34834 0.34841 0.34847 0.34888 0.34959 0.35002 0.35093 0.35157 0.35204 0.35463 0.36289 0.36936 0.37252 0.38616 0.39000 0.40591 0.41280 0.41304 0.41622 0.41685 0.43291 0.43497 0.43862 0.44362 0.44399 0.45105 0.45285 0.45732 0.45763 0.45862 0.45961 0.46332 0.46606 0.46847 0.47527 0.47999 0.50874 0.83777 0.99365 RFO step: Lambda=-4.02763117D-08. 1 2 0.00060328 0.00000019 0.00000035 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 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2.10539 2.09091 2.08689 2.11621 2.05813 2.10883 2.11601 2.05809 2.10908 2.12686 2.07431 2.08162 2.12682 2.07460 2.08135 2.08211 2.09606 2.10499 2.08211 2.09600 2.10506 2.09043 2.09188 2.10087 2.09059 2.09173 2.10086 1.77124 -1.35703 -1.37374 1.78117 0.32082 -2.63624 -2.81690 0.50923 0.31725 -2.64675 -2.82822 0.49096 0.02061 -2.06688 2.13421 -3.14095 1.05475 -1.02735 -0.01610 3.12649 -3.14008 0.00251 0.03015 -3.12486 -3.13297 -0.00480 -0.01791 3.13169 2.04857 -1.08502 -2.13257 1.01703 0.00420 -3.13642 -3.13853 0.00404 0.00026 3.14064 -3.14007 0.00030 0.00925 -3.13320 -3.13952 0.00122 3.13239 -0.00605 -0.00048 -3.13892 3.13942 -0.00127 -0.00110 3.14140 3.13266 0.00785 0.00434 -3.12047 -0.00075 3.13620 -3.14113 -0.00418 -0.00154 -3.13851 3.12308 -0.01389 -0.00036 -3.14089 3.13811 -0.00243 0.00026 -3.14131 3.14096 -0.00061 2.53828 -0.58320 -0.78986 2.37185 2.53132 -0.58604 -0.78985 2.37598 -0.07404 3.11650 3.04631 -0.04633 -3.11486 0.03253 0.04533 -3.09046 -0.06622 3.12177 3.04977 -0.04542 -3.11926 0.02661 0.04477 -3.09255 0.68704 -2.50126 -2.50382 0.59107 0.01492 -3.09634 -3.08006 0.09186 0.01475 -3.09552 -3.08268 0.09024 0.00047 -3.14114 3.14100 -0.00061 -0.01095 3.12462 3.12467 -0.02294 -0.01151 3.12368 3.12568 -0.02232 0.01901 -3.12295 3.13015 -0.01181 0.01805 -3.12258 3.12820 -0.01243 -0.02105 3.12091 3.12659 -0.01464 -0.01974 3.12089 3.12829 -0.01426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000009 0.002785 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.737872e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 14 15 9 14 15 5 6 9 7 31 32 8 10 8 12 13 11 16 33 16 34 21 35 22 36 17 18 37 19 23 20 24 20 25 26 22 38 39 27 40 28 41 29 42 30 43 29 44 30 45 46 47 1.2614 1.2634 1.4694 1.4354 1.4309 1.5194 1.4278 1.4027 1.5242 1.1071 1.1078 1.476 1.4116 1.4286 1.4055 1.4124 1.4137 1.4141 1.0955 1.4142 1.0939 1.418 1.0961 1.4143 1.096 1.5037 1.503 1.0952 1.4256 1.4229 1.4257 1.4227 1.4863 1.4248 1.4247 1.4176 1.0958 1.0959 1.4062 1.094 1.4062 1.094 1.4067 1.0947 1.4067 1.0947 1.4147 1.0948 1.4147 1.0948 1.0952 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 14 5 5 6 4 4 4 7 7 31 4 4 8 5 5 8 6 6 7 3 3 4 6 6 16 9 9 16 7 7 21 8 8 22 1 1 3 2 2 3 10 10 11 14 14 19 15 15 20 17 17 20 18 18 19 12 12 22 13 13 21 17 17 27 18 18 28 19 19 29 20 20 30 23 23 29 24 24 30 25 25 27 26 26 28 3 3 3 4 4 4 5 5 5 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 14 15 15 6 9 9 7 31 32 31 32 32 8 10 10 8 12 12 7 13 13 4 11 11 16 33 33 16 34 34 21 35 35 22 36 36 3 17 17 3 18 18 11 37 37 19 23 23 20 24 24 20 25 25 19 26 26 22 38 38 21 39 39 27 40 40 28 41 41 29 42 42 30 43 43 29 44 44 30 45 45 27 46 46 28 47 47 115.8095 116.0975 128.0926 110.398 129.9613 119.6312 102.7287 110.3135 112.4998 112.0426 112.4152 106.9219 108.2721 120.7315 130.9964 110.0644 129.4721 120.462 108.5227 130.9036 120.5736 120.5096 119.372 120.114 118.8352 120.9148 120.25 119.9417 119.4578 120.5935 118.9727 120.8527 120.1743 118.7819 120.9811 120.237 119.428 120.486 119.2224 119.3136 120.4133 119.4777 120.7458 119.9649 119.2887 126.6062 113.5943 119.7897 126.5583 113.6147 119.8125 123.3116 117.9718 118.6581 123.3502 117.9581 118.6399 120.5797 119.8005 119.6197 120.63 119.7976 119.5724 121.2463 117.921 120.8319 121.2343 117.9205 120.8447 121.8569 118.8436 119.2772 121.8542 118.8601 119.2619 119.2992 120.0952 120.6046 119.2987 120.0926 120.6077 119.7726 119.8582 120.3692 119.7822 119.8498 120.368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 14 14 15 15 9 9 15 15 9 9 14 14 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 31 31 32 32 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 6 6 7 7 3 3 4 4 6 6 33 33 9 9 34 34 7 7 35 35 8 8 36 36 1 1 3 3 2 2 3 3 14 14 23 23 14 14 19 19 15 15 24 24 15 15 20 20 17 17 25 25 17 17 20 20 18 18 19 19 12 12 38 38 17 17 40 40 18 18 41 41 19 19 42 42 20 20 43 43 23 23 44 44 24 24 45 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 9 9 9 9 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 4 11 4 11 1 17 1 17 2 18 2 18 7 31 32 7 31 32 8 10 8 10 3 11 3 11 8 12 8 12 8 12 7 13 7 13 16 33 16 33 6 13 6 13 21 35 21 35 22 36 22 36 16 34 16 34 11 37 11 37 10 37 10 37 22 38 22 38 21 39 21 39 19 23 19 23 20 24 20 24 20 25 20 25 27 40 27 40 19 26 19 26 28 41 28 41 18 26 18 26 29 42 29 42 30 43 30 43 13 39 13 39 29 44 29 44 30 45 30 45 27 46 27 46 28 47 28 47 25 46 25 46 26 47 26 101.5091 -77.7286 -78.6958 102.0665 18.4045 -151.0123 -161.3617 29.2215 18.1583 -151.6732 -162.0761 28.0924 1.1989 -118.3974 122.3097 -179.9436 60.4601 -58.8328 -0.9423 179.1351 -179.9349 0.1425 1.7234 -179.0446 -179.5086 -0.2765 -1.0355 179.4214 117.3518 -62.1914 -122.2042 58.2527 0.2544 -179.6933 -179.8338 0.2185 0.0164 179.9382 -179.8862 0.0356 0.5276 -179.5183 -179.8815 0.0726 179.4734 -0.348 -0.0288 -179.8502 179.8785 -0.0758 -0.0639 179.9818 179.4937 0.4499 0.2529 -178.7909 -0.0412 179.6871 -179.9635 -0.2352 -0.0924 -179.8225 178.9404 -0.7897 -0.0218 -179.9606 179.8008 -0.1379 0.0133 -179.9866 179.968 -0.0319 145.4468 -33.4035 -45.2509 135.8988 145.0276 -33.5745 -45.2547 136.1432 -4.283 178.54 174.503 -2.674 -178.4508 1.8762 2.6127 -177.0603 -3.7886 178.8696 174.7352 -2.6066 -178.7227 1.5227 2.5714 -177.1832 39.3953 -143.28 -143.446 33.8787 0.8633 -177.4074 -176.4483 5.281 0.8444 -177.3654 -176.6257 5.1646 0.0298 -179.9702 179.9687 -0.0314 -0.6274 179.0272 179.0362 -1.3093 -0.6631 178.9721 179.0843 -1.2804 1.096 -178.9272 179.3594 -0.6638 1.0375 -178.9061 179.2403 -0.7033 -1.2172 178.8061 179.1301 -0.8466 -1.1321 178.8112 179.2345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.2943999999997 AuxInfo=1/0/N:21,22,29,30,27,28,16,12,13,25,26,23,24,10,11,5,7,8,6,19,20,17,18,4,9,14,15,3,1,2/E:(3,4)(5,6)(10,11)(12,13)(20,21)(22,23)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1,30.1/rA:47O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3s4;s6;s9;s7;s8;s1s3;s2s3;s10s11;s14;s15;s17;s18s19;s12;s13s21;s17;s18;s19;s20;s23;s24;s25s27;s26s28;s5;s5;s10;s11;s12;s13;s16;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.596535 0.000000 2.307630 2.302544 0.000000 3.942721 3.022473 2.485932 0.000000 4.822615 2.958156 3.130128 1.508375 0.000000 4.890916 4.241234 3.788398 1.431020 2.412369 0.000000 6.049754 4.248004 4.538989 2.363480 1.509291 2.350418 0.000000 6.081926 4.850922 4.828036 2.348559 2.410933 1.469794 1.429947 0.000000 2.806313 2.813824 1.458218 1.390935 2.631529 2.436474 3.737630 3.662519 0.000000 4.960125 5.047318 4.288387 2.453987 3.728540 1.386624 3.711216 2.596992 2.830621 0.000000 2.903681 3.930464 2.474422 2.423402 3.879840 2.790365 4.719284 4.240354 1.413928 2.437416 0.000000 7.279750 5.188930 5.743927 3.727770 2.614375 3.665728 1.384784 2.445709 5.080258 4.975752 6.102903 0.000000 7.335585 6.152494 6.197236 3.711559 3.725009 2.600991 2.447331 1.387240 4.972985 3.286982 5.361457 2.842365 0.000000 1.206616 3.608444 1.446912 3.521274 4.125653 4.726607 5.503904 5.783293 2.474395 5.089856 3.102368 6.664279 7.121676 0.000000 3.573647 1.210364 1.435895 3.177197 3.406321 4.507912 4.845326 5.351577 2.488184 5.148138 3.518853 5.898461 6.714365 2.552330 0.000000 4.081608 4.902580 3.754580 2.799645 4.291115 2.401782 4.700045 3.825216 2.432217 1.406677 1.391727 6.051416 4.671147 4.397691 4.726341 0.000000 2.395039 4.038639 2.474753 4.479562 4.631145 5.795963 6.059702 6.627202 3.707543 6.370576 4.553544 7.020594 7.977409 1.494501 3.019019 5.822856 0.000000 3.961007 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0.000000 2.806485 5.473285 3.648346 5.145829 5.053828 6.375050 6.346040 7.011931 4.648946 7.061118 5.537744 7.154564 8.311147 2.449174 4.411552 6.685181 1.422913 4.557025 2.464232 3.849257 8.428990 8.938366 0.000000 5.468035 2.806630 3.647573 5.559494 5.888728 6.721639 7.255371 7.660210 4.655864 7.085158 5.151375 8.276596 8.981497 4.409233 2.448732 6.380001 4.556264 1.422750 3.849828 2.464476 9.511157 9.821552 5.962622 0.000000 4.809598 5.454468 4.544737 6.573280 6.297090 7.980968 7.745145 8.607285 5.951989 8.733683 6.914761 8.450309 9.985800 3.875613 4.430349 8.252584 2.442871 3.754492 1.424798 2.504102 9.849682 10.536743 2.801473 4.892967 0.000000 5.455995 4.807757 4.547188 6.927564 7.057327 8.276167 8.569611 9.180584 5.958474 8.741988 6.574202 9.499551 10.585154 4.431456 3.874583 7.972399 3.753137 2.442741 2.503814 1.424735 10.862543 11.347678 4.890951 2.801643 2.944111 0.000000 4.195444 6.433901 4.877204 6.373376 6.059440 7.628014 7.312193 8.131474 5.964491 8.401849 6.913796 7.941207 9.406126 3.773842 5.403545 8.073917 2.465359 5.313611 2.861345 4.344606 9.240006 9.897176 1.406226 6.673432 2.440590 5.127030 0.000000 6.430283 4.194539 4.878221 6.934976 7.236311 8.109575 8.626815 9.061911 5.973771 8.425260 6.381015 9.612536 10.387219 5.401921 3.773228 7.632918 5.312152 2.465039 4.344871 2.861441 10.870346 11.216518 6.672174 1.406188 5.128802 2.440710 7.195623 0.000000 5.029043 6.417662 5.237989 6.997043 6.611426 8.348886 7.953656 8.862592 6.517238 9.155511 7.510012 8.548688 10.186474 4.332192 5.404472 8.771328 2.836693 4.981554 2.474805 3.812401 9.913234 10.651715 2.434292 6.214197 1.406725 4.310304 1.414660 6.522685 0.000000 6.417245 5.027214 5.240412 7.527371 7.744499 8.801319 9.214041 9.746447 6.526411 9.171757 7.002684 10.167448 11.121164 5.404440 4.331266 8.347587 4.979868 2.836320 3.812227 2.474701 11.491794 11.920129 6.212047 2.434270 4.311017 1.406707 6.521229 1.414681 5.693471 0.000000 4.905331 2.595680 3.167663 2.168463 1.107096 3.155542 2.194441 3.165950 2.999886 4.417428 4.301257 3.036177 4.436451 4.162719 3.101536 4.866005 4.674608 4.436029 5.127604 5.248860 4.335358 4.896152 5.318314 5.248297 6.048911 6.581616 6.215026 6.578211 6.532918 7.157702 0.000000 4.039345 3.789729 3.156798 2.196361 1.107765 3.203304 2.199579 3.201870 3.025585 4.474307 4.341321 3.020411 4.472659 3.562949 3.728777 4.919541 3.991413 4.980449 4.828982 5.419392 4.334830 4.916921 4.201970 6.110149 5.636082 6.826408 5.122391 7.377988 5.765913 7.686865 1.779533 0.000000 5.827578 5.871648 5.407512 3.465408 4.606520 2.186749 4.279018 2.947854 3.938246 1.095543 3.450209 5.405263 3.162327 6.159976 6.181347 2.181944 7.549485 7.565681 8.541774 8.547636 5.514731 4.569204 8.066605 8.092863 9.815586 9.823145 9.403067 9.427845 10.202495 10.218618 5.283223 5.343641 0.000000 2.985772 4.014203 2.692425 3.426610 4.809017 3.911790 5.785398 5.365021 2.171670 3.450972 1.093931 7.183720 6.503785 3.177316 3.534142 2.184317 4.617987 4.326886 5.366669 5.101308 8.065687 7.772921 5.560634 4.861824 6.768665 6.137167 6.918454 5.944680 7.439931 6.504366 5.108474 5.137636 4.355545 0.000000 7.065115 5.664055 5.974764 4.316740 2.946026 4.537830 2.181065 3.459136 5.582770 5.922743 6.757022 1.096130 3.955641 6.598479 6.143311 6.893887 6.896231 7.393999 7.497274 7.972340 2.185111 3.455007 6.985790 8.264437 8.064729 9.294184 7.602545 9.536451 8.111823 10.004737 3.096853 3.057040 6.400367 7.721981 0.000000 7.348564 6.826019 6.735164 4.277203 4.607983 2.948233 3.466171 2.188494 5.392015 3.163198 5.515193 3.955490 1.095960 7.512812 7.359833 4.569803 8.654053 8.857308 9.630214 9.808297 3.452839 2.182315 8.963284 9.474196 10.723427 11.173556 10.130501 10.875565 10.951926 11.658268 5.297420 5.342694 2.645898 6.568571 5.051575 0.000000 4.802081 5.519600 4.658772 3.918386 5.421561 3.428663 5.774065 4.787183 3.435847 2.178601 2.171339 7.120236 5.467858 5.257972 5.489708 1.095198 6.760245 6.568389 7.669361 7.486418 7.588559 6.874376 7.475632 6.975644 9.046794 8.583062 8.877936 8.143627 9.584615 8.877145 5.944168 5.999494 2.513050 2.506773 7.943474 5.130418 0.000000 8.852201 7.603410 7.935130 5.784764 4.816676 5.366573 3.426719 3.912429 7.181883 6.503660 8.070755 2.180857 3.447956 8.610479 8.218310 7.773860 9.129693 9.587021 9.862108 10.294110 1.095849 2.178522 9.164847 10.356310 10.508302 11.644328 9.865830 11.689352 10.508974 12.286685 5.154496 5.145526 6.565826 9.137812 2.513569 4.350932 8.680196 0.000000 8.965301 8.060776 8.230234 5.769638 5.423009 4.786073 3.915776 3.428543 7.108665 5.466546 7.588355 3.450668 2.177511 8.973068 8.697874 6.872991 9.842229 10.181282 10.739013 11.050075 2.178020 1.095862 9.979922 10.855697 11.624640 12.433924 10.932369 12.253028 11.714345 12.986897 5.975158 5.997981 5.128082 8.679158 4.353106 2.510783 7.558701 2.500021 0.000000 2.454108 5.845440 3.815921 4.912091 4.931472 5.983565 6.075132 6.610281 4.507907 6.603989 5.289398 6.908223 7.835334 2.570450 4.849324 6.288051 2.163213 5.240065 3.441174 4.719208 8.084705 8.492345 1.094040 6.641508 3.895050 5.827044 2.179768 7.457466 3.434188 7.100118 5.415862 4.059178 7.544083 5.389908 6.851955 8.428220 7.047309 8.843346 9.493359 0.000000 5.837260 2.455839 3.813081 5.314006 5.716583 6.329338 6.953799 7.249971 4.513578 6.634687 4.918549 7.984399 8.499550 4.845395 2.570231 5.994360 5.239234 2.162994 4.719813 3.441313 9.132067 9.358208 6.641861 1.093958 5.829496 3.895158 7.459448 2.179801 7.102987 3.434184 5.030881 6.131890 7.578631 4.733036 8.058721 8.939855 6.565471 9.989726 10.352737 7.216262 0.000000 5.780468 5.822269 5.272433 7.345205 7.022528 8.769465 8.473221 9.378560 6.714789 9.531413 7.669940 9.129698 10.760725 4.779320 4.894232 9.031012 3.433534 3.972770 2.175615 2.689982 10.543943 11.279550 3.896010 4.869855 1.094698 2.654243 3.428994 4.850926 2.164119 3.889121 6.631279 6.436250 10.621126 7.482846 8.683544 11.517778 9.814874 11.167589 12.370681 4.989681 5.858692 0.000000 5.825988 5.778641 5.275701 7.680089 7.752700 9.050541 9.272603 9.932600 6.721023 9.534938 7.344648 10.159511 11.344196 4.896409 4.778469 8.756972 3.971511 3.433587 2.689752 2.175756 11.543334 12.076497 4.867264 3.896181 2.653635 1.094720 4.848071 3.428989 3.887367 2.163954 7.340651 7.390375 10.622874 6.878299 9.897641 11.954371 9.358872 12.296650 13.169135 5.855554 4.989793 2.210220 0.000000 4.840582 7.387210 5.768789 7.021838 6.644164 8.188014 7.764485 8.591324 6.726413 8.977147 7.655788 8.287320 9.789565 4.621132 6.396115 8.726966 3.454730 6.391051 3.956102 5.439060 9.521642 10.203145 2.172557 7.760739 3.436800 6.187603 1.094794 8.288563 2.185593 7.588167 6.904301 5.627459 9.927121 7.706831 7.921337 10.519088 9.522168 10.083942 11.197953 2.516021 8.528176 4.337724 5.837404 0.000000 7.382347 4.840010 5.769591 7.679090 8.023325 8.765951 9.347857 9.720982 6.736718 9.005341 7.031847 10.325632 10.997694 6.393782 4.620679 8.197501 6.389332 3.454404 5.439353 3.956182 11.535278 11.837647 7.759251 2.172478 6.189732 3.436894 8.288630 1.094774 7.589990 2.185628 7.315686 8.262419 9.957383 6.572285 10.276611 11.440830 8.631646 12.349855 12.845063 8.525738 2.516095 5.840912 4.337636 9.381081 0.000000 6.098286 7.359052 6.307765 8.008784 7.519542 9.356511 8.812026 9.792395 7.585917 10.206868 8.600997 9.295540 11.090860 5.426633 6.396132 9.855870 3.931672 5.894656 3.460784 4.674473 10.653793 11.472682 3.430930 7.048022 2.170838 4.956300 2.183457 7.228557 1.095245 6.290976 7.403304 6.640283 11.246783 8.532564 8.767330 11.893561 10.676685 11.174586 12.523175 4.348128 7.966343 2.487375 4.375282 2.525794 8.260633 0.000000 7.359333 6.096276 6.310815 8.618494 8.832927 9.885960 10.303177 10.840798 7.596272 10.223390 8.015708 11.239179 12.213837 6.396317 5.425739 9.355781 5.892643 3.931286 4.674122 3.460618 12.569157 13.010567 7.045151 3.430891 4.956719 2.170724 7.226260 2.183456 6.290406 1.095236 8.234029 8.754114 11.262705 7.454074 11.048677 12.743778 9.834057 13.350130 14.076627 7.962526 4.348139 4.376959 2.486971 8.257727 2.525828 6.758002 0.000000 0.2786098 0.0976446 0.0887179 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= 318 318 318 318 318 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 23005 NPrTT= 119997 LenC2= 19081 LenP2D= 58906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.84D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 315 315 317 318 318 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1242.17465060513 -1241.97162379927 0.203026805859 -1242.49602255019 -0.524398750920 -1242.55435455730 -0.058332007108 -1242.64867104392 -0.094316486626 -1242.65546890725 -0.006797863331 -1242.65621765322 -0.000748745971 -1242.65634667584 -0.000129022616 -1242.65636590502 -0.000019229182 -1242.65641595290 -0.000050047879 -1242.65645675353 -0.000040800630 -1242.65644809921 0.000008654317 -1242.65645763384 -0.000009534626 -1242.65645801484 -0.000000381000 -1242.65645802083 -0.000000005995 -1242.65645802105 -0.000000000217 -1242.65645802103 0.000000000025 -1242.65645802113 -0.000000000107 -1242.65645802 18 1.237776673027e+03 -8.192723167237e+03 3.061795804335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 939524096 MDV= 939295307 LenX= 939295307 LenY= 939183310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01778059e+00 -6.21505861e-01 -2.53546800e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011135272 0.012389497 0.070781339 0.036512220 0.018583369 -0.058483923 0.002364232 0.001034014 -0.000695879 0.006361720 -0.000250504 -0.003057442 -0.005117319 -0.001618069 -0.007829902 -0.002311858 -0.012473455 -0.011707660 -0.004884002 0.006666040 0.008853897 -0.016953985 -0.003515045 -0.000701697 -0.007727589 0.001768644 0.001746505 0.003101408 0.008466341 0.007354934 -0.013828110 -0.001822444 0.001055496 0.001873987 -0.004817857 -0.004680685 0.010668551 0.003470732 0.001233674 -0.012882182 -0.006076646 -0.063292569 -0.031036276 -0.020052334 0.053139277 0.009172570 0.008282829 0.006435137 0.007383394 0.002282189 0.003701271 0.007353868 0.005245273 0.000117917 -0.005067469 0.005947913 -0.007901945 -0.001224740 -0.009596586 0.006624526 0.001887767 -0.009941048 -0.009518059 0.010053562 0.006893734 0.004696877 0.006780460 0.000272978 0.008494160 0.006789736 0.006618163 -0.005597625 -0.006080385 -0.000748489 -0.002131008 -0.004881841 -0.004354522 -0.000293809 0.003019028 -0.009577165 0.004694944 -0.003797235 0.009105596 -0.004775769 -0.005713725 -0.010240571 -0.003117794 -0.011911825 0.001249154 -0.000671326 0.002747212 -0.001556560 0.005854405 -0.000980089 -0.002127171 0.000482648 0.004806012 0.002528315 0.001606316 -0.000795726 0.000711158 -0.000556421 -0.002752848 -0.004420970 -0.003582614 0.003402996 0.004023928 0.003239640 -0.000489066 0.002991891 0.002710390 0.003329915 -0.002473742 -0.002774991 0.005202687 0.000126963 -0.000646769 0.000708241 0.001045427 0.000879757 0.001287054 -0.000351262 -0.000221558 -0.002017386 0.000844751 -0.002132306 -0.001154772 -0.002422977 0.001481752 0.001331978 -0.003016754 0.001422394 -0.001069728 0.003165289 -0.001296774 -0.001352307 -0.002760400 -0.001039381 -0.003243411 0.000500386 0.000100651 0.070781339 0.012599206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1242.67492013166 -1242.67498893448 -0.000068802820 -1242.67498638156 0.000002552926 -1242.67498884097 -0.000002459418 -1242.67498228809 0.000006552888 -1242.67501082744 -0.000028539352 -1242.67500377859 0.000007048849 -1242.67501131504 -0.000007536453 -1242.67501164285 -0.000000327808 -1242.67501164464 -0.000000001785 -1242.67501164507 -0.000000000431 -1242.67501164517 -0.000000000108 -1242.67501164511 0.000000000068 -1242.67501165 13 1.236424053585e+03 -8.128760238002e+03 3.030668645319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 939524096 MDV= 939295307 LenX= 939295307 LenY= 939183310 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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22.712734 22.720649 22.736547 22.744931 22.771188 22.771993 22.799083 22.827841 31.547805 41.549101 41.573560 29.116428 29.116442 22.043961 15.954561 15.955747 15.954591 15.953526 15.953023 15.952660 15.952644 15.955302 15.955312 15.953938 15.953966 15.954052 15.955424 15.954097 15.955370 15.951674 15.952058 15.953035 15.952233 15.954139 15.954886 15.955490 15.955001 15.955106 15.955439 15.956317 15.954822 2.382406 2.603232 2.230892 1.493220 1.493985 1.519774 1.521527 1.569010 1.508774 1.593243 1.706766 1.635915 1.680277 1.664692 1.672073 1.584328 1.897093 1.594113 1.477910 1.482100 1.516089 1.521586 1.490208 1.433330 1.466139 1.325675 1.353976 1.335874 1.432510 1.301488 1.250177 1.245488 1.354603 1.379807 1.342775 1.586327 1.460043 1.319306 1.214975 1.259000 1.242911 1.975578 1.625301 1.363271 1.473810 1.733869 1.408182 1.314650 1.351234 1.359503 1.443731 1.287790 1.059696 1.478593 1.469725 1.510221 1.027589 1.482616 1.524525 1.447219 1.152743 1.294720 1.463219 1.464387 1.944928 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57.404500 57.405148 57.405119 57.398491 57.407958 57.397514 57.398755 57.401486 57.396681 57.391152 57.396318 57.402266 57.385601 57.382783 57.387188 57.386044 80.072738 105.843737 105.841693 1.236424053585D+03 PT12145S 2018-03-25T05:19:11.000+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 O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.127627 -0.160740 -0.364707 0.143818 -0.686016 0.233289 0.325628 0.144427 0.311855 -0.449267 -0.355849 -0.447939 -0.398845 -0.023321 0.011037 -0.230206 0.152165 0.150792 0.265887 0.278854 -0.239089 -0.244455 -0.388163 -0.385140 -0.412907 -0.412605 -0.235794 -0.236164 -0.237212 -0.236703 0.299377 0.240975 0.246912 0.266135 0.250919 0.243214 0.231250 0.227774 0.229014 0.267205 0.268803 0.262203 0.261453 0.242276 0.241916 0.237867 0.237707 0.00000 -9.94940 -9.94558 -9.94531 -9.94232 -9.94194 -9.92802 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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 -0.195803 -0.206087 -0.360041 0.177863 -0.681734 0.222774 0.288897 0.156803 0.341058 -0.430495 -0.356856 -0.429853 -0.387550 0.013306 0.020718 -0.225269 0.110130 0.129013 0.293965 0.297560 -0.237642 -0.236951 -0.367865 -0.365659 -0.399373 -0.399558 -0.238021 -0.238271 -0.241768 -0.241508 0.284040 0.244529 0.240870 0.248428 0.243279 0.237638 0.227274 0.224681 0.225395 0.278733 0.278256 0.251607 0.251371 0.240397 0.240194 0.235844 0.235680 0.00000 -1.25112359e+00 -6.71745083e-01 -3.65401071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1800 -1.7074 -0.9288 3.7270 -138.5677 -151.2690 -182.1815 3.9090 4.9141 5.3965 18.7717 6.0704 -24.8421 3.9090 4.9141 5.3965 -64.1214 -25.0506 -61.9603 -45.3850 19.9135 -56.1379 8.5414 5.8994 11.7916 44.1804 -10646.9507 -3043.2016 -2065.9321 -403.4694 303.2338 -335.9820 58.3645 228.2124 174.6457 -2352.6816 -2388.7552 -773.0530 130.5189 135.1906 -230.8103 0 -1242.6750116 6.299E-9 1.428E-5 13.9563038,4.5131745,-18.4694784,2.9062551,3.6534875,4.0121803 C01 [X(C27H17N1O2)] -1.2511236 -0.6717451 -0.3654011 @ -0.000024254 0.000011445 -0.000067017 -0.000011137 -0.000015693 0.000017966 0.000011986 0.000008537 -0.000020373 0.000007246 -0.000001196 0.000007507 -0.000016238 0.000040492 -0.000012337 0.000012794 -0.000006201 0.000029892 -0.000002434 -0.000022482 -0.000004661 0.000023137 0.000018818 -0.000011615 -0.000040808 -0.000006106 -0.000001913 -0.000001316 -0.000001530 -0.000008279 0.000016026 0.000007229 -0.000011807 -0.000008143 -0.000008776 -0.000003812 -0.000013139 0.000005892 -0.000002819 0.000052465 0.000031395 0.000047476 0.000046439 -0.000003808 0.000024798 -0.000011706 -0.000004028 -0.000002184 -0.000030374 -0.000008434 -0.000013966 -0.000002308 -0.000025224 0.000007814 0.000003267 0.000012984 0.000017421 -0.000000379 -0.000001046 -0.000011403 0.000002722 0.000009038 0.000008327 0.000002412 -0.000011152 -0.000010408 0.000003927 -0.000001999 -0.000005869 -0.000017829 0.000001935 -0.000002634 -0.000001000 0.000007372 0.000010400 0.000015526 -0.000003767 -0.000004139 0.000003053 -0.000011863 0.000010886 0.000000200 0.000009775 -0.000009047 0.000000921 0.000002251 -0.000000176 -0.000005942 -0.000004505 0.000006238 -0.000002222 -0.000016132 0.000000056 0.000005657 -0.000008620 0.000006407 -0.000002515 0.000001538 -0.000004317 0.000003090 0.000006536 0.000002524 -0.000002398 0.000003665 0.000004721 -0.000005752 -0.000002776 -0.000000337 0.000000533 0.000004412 -0.000005021 0.000003734 0.000001754 0.000001412 -0.000002444 -0.000005627 -0.000003607 -0.000002412 -0.000004663 -0.000000418 -0.000004437 -0.000000360 -0.000000341 0.000002359 -0.000017908 0.000007003 -0.000010204 0.000012481 -0.000000816 0.000003379 0.000004260 0.000002994 0.000004177 -0.000002825 -0.000000469 -0.000005383 0.000003241 0.000006845 -0.000000275 -0.000008333 -0.000000898 370.2943999999997 AuxInfo=1/0/N:21,22,29,30,27,28,16,12,13,25,26,23,24,10,11,5,7,8,6,19,20,17,18,4,9,14,15,3,1,2/E:(3,4)(5,6)(10,11)(12,13)(20,21)(22,23)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1,30.1/rA:47O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3s4;s6;s9;s7;s8;s1s3;s2s3;s10s11;s14;s15;s17;s18s19;s12;s13s21;s17;s18;s19;s20;s23;s24;s25s27;s26s28;s5;s5;s10;s11;s12;s13;s16;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000278705 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C27H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.2943999999997 0 1 AuxInfo=1/0/N:21,22,29,30,27,28,16,12,13,25,26,23,24,10,11,5,7,8,6,19,20,17,18,4,9,14,15,3,1,2/E:(3,4)(5,6)(10,11)(12,13)(20,21)(22,23)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1,30.1/rA:47O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3s4;s6;s9;s7;s8;s1s3;s2s3;s10s11;s14;s15;s17;s18s19;s12;s13s21;s17;s18;s19;s20;s23;s24;s25s27;s26s28;s5;s5;s10;s11;s12;s13;s16;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18716.inp" -scrdir="/scratch/" chk=000278705-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 000278705 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000114 0.000036 0.035895 0.012292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.338459e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2618.9924962504 334 788 334 101 101 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 47 47 47 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 0 370.2943999999997 AuxInfo=1/0/N:21,22,29,30,27,28,16,12,13,25,26,23,24,10,11,5,7,8,6,19,20,17,18,4,9,14,15,3,1,2/E:(3,4)(5,6)(10,11)(12,13)(20,21)(22,23)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1,30.1/rA:47O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3s4;s6;s9;s7;s8;s1s3;s2s3;s10s11;s14;s15;s17;s18s19;s12;s13s21;s17;s18;s19;s20;s23;s24;s25s27;s26s28;s5;s5;s10;s11;s12;s13;s16;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.656348 0.000000 2.330344 2.326742 0.000000 3.659521 3.092191 2.493907 0.000000 4.408434 3.278240 3.126430 1.519419 0.000000 4.626080 4.212793 3.799257 1.427842 2.420677 0.000000 5.608739 4.516329 4.550576 2.377500 1.524239 2.357785 0.000000 5.708637 4.947589 4.839112 2.353456 2.420401 1.475979 1.428606 0.000000 2.731548 2.731273 1.469420 1.402695 2.648378 2.446783 3.762962 3.680538 0.000000 4.845753 4.882682 4.312014 2.468055 3.759241 1.411601 3.743299 2.627684 2.842714 0.000000 3.065175 3.668099 2.489042 2.440441 3.903115 2.817973 4.753652 4.273674 1.413661 2.458526 0.000000 6.807933 5.551364 5.775885 3.763729 2.649988 3.691830 1.405490 2.460119 5.127812 5.024842 6.158125 0.000000 6.977979 6.248491 6.233205 3.739815 3.760184 2.627412 2.467452 1.412372 5.012711 3.326813 5.414377 2.859542 0.000000 1.261363 3.670402 1.435383 3.410236 3.921403 4.646572 5.318272 5.648698 2.460918 5.095325 3.206584 6.472222 7.015794 0.000000 3.667566 1.263374 1.430904 3.225620 3.537121 4.522667 4.971252 5.416092 2.461006 5.113611 3.409904 6.072328 6.796252 2.577217 0.000000 4.165632 4.644086 3.787682 2.823294 4.327285 2.432662 4.739829 3.861437 2.448254 1.414123 1.414171 6.109933 4.718741 4.490624 4.646892 0.000000 2.403435 4.273161 2.535495 4.524693 4.601615 5.858047 6.049294 6.655700 3.794834 6.482986 4.685068 7.002267 8.033399 1.503664 3.118815 5.972439 0.000000 4.269645 2.403641 2.534352 4.702036 4.946846 6.001816 6.413313 6.915732 3.798393 6.497642 4.524316 7.441706 8.298268 3.117612 1.502963 5.854129 3.156847 0.000000 3.674525 4.270990 3.192234 5.394356 5.343939 6.794776 6.847397 7.562414 4.632811 7.451125 5.534837 7.724697 8.965499 2.617191 3.139256 6.895690 1.425560 2.563529 0.000000 4.271301 3.673373 3.193049 5.545922 5.659794 6.917245 7.178592 7.793210 4.635835 7.456889 5.391319 8.134711 9.202125 3.140032 2.616114 6.783432 2.562963 1.425676 1.486344 0.000000 7.898786 6.732250 6.981186 4.746099 3.900534 4.272253 2.432466 2.816629 6.148215 5.413696 6.992664 1.417998 2.460227 7.690816 7.326404 6.678043 8.320153 8.739455 9.101112 9.491758 0.000000 7.970661 7.027201 7.172094 4.735456 4.328190 3.861209 2.819995 2.432810 6.099567 4.718806 6.679164 2.462819 1.414303 7.922199 7.633629 6.091965 8.768554 9.112331 9.647294 9.961837 1.417575 0.000000 2.806485 5.473285 3.648345 5.145829 5.053828 6.375051 6.346040 7.011931 4.648945 7.061118 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5.127603 5.248860 4.335358 4.896152 5.318314 5.248297 6.048911 6.581616 6.215027 6.578211 6.532918 7.157701 0.000000 4.039345 3.789730 3.156799 2.196362 1.107765 3.203304 2.199579 3.201870 3.025586 4.474307 4.341321 3.020410 4.472659 3.562950 3.728777 4.919542 3.991413 4.980449 4.828982 5.419392 4.334829 4.916921 4.201971 6.110149 5.636082 6.826408 5.122391 7.377989 5.765914 7.686865 1.779534 0.000000 5.827578 5.871649 5.407513 3.465408 4.606520 2.186748 4.279018 2.947854 3.938247 1.095543 3.450209 5.405263 3.162327 6.159976 6.181348 2.181945 7.549485 7.565682 8.541773 8.547637 5.514731 4.569204 8.066605 8.092863 9.815586 9.823145 9.403067 9.427846 10.202495 10.218618 5.283223 5.343642 0.000000 2.985772 4.014202 2.692425 3.426610 4.809017 3.911791 5.785399 5.365021 2.171670 3.450973 1.093931 7.183720 6.503786 3.177316 3.534142 2.184317 4.617987 4.326886 5.366668 5.101308 8.065687 7.772921 5.560633 4.861824 6.768665 6.137166 6.918455 5.944680 7.439930 6.504365 5.108474 5.137637 4.355546 0.000000 7.065115 5.664056 5.974765 4.316741 2.946027 4.537830 2.181066 3.459137 5.582770 5.922743 6.757022 1.096131 3.955642 6.598480 6.143312 6.893888 6.896231 7.394000 7.497274 7.972340 2.185111 3.455007 6.985791 8.264437 8.064729 9.294184 7.602545 9.536452 8.111823 10.004737 3.096854 3.057040 6.400368 7.721982 0.000000 7.348564 6.826020 6.735164 4.277203 4.607983 2.948233 3.466171 2.188493 5.392015 3.163198 5.515193 3.955490 1.095960 7.512812 7.359833 4.569803 8.654052 8.857309 9.630213 9.808297 3.452839 2.182315 8.963284 9.474196 10.723427 11.173556 10.130501 10.875565 10.951925 11.658268 5.297420 5.342694 2.645897 6.568571 5.051575 0.000000 4.802081 5.519599 4.658772 3.918386 5.421561 3.428663 5.774065 4.787183 3.435848 2.178601 2.171339 7.120236 5.467858 5.257973 5.489708 1.095198 6.760245 6.568389 7.669360 7.486418 7.588559 6.874376 7.475632 6.975643 9.046794 8.583061 8.877936 8.143628 9.584614 8.877145 5.944168 5.999494 2.513051 2.506774 7.943475 5.130419 0.000000 8.852202 7.603410 7.935131 5.784764 4.816676 5.366573 3.426719 3.912429 7.181884 6.503660 8.070756 2.180857 3.447956 8.610479 8.218310 7.773860 9.129693 9.587021 9.862108 10.294110 1.095849 2.178522 9.164848 10.356311 10.508303 11.644328 9.865830 11.689352 10.508974 12.286685 5.154497 5.145526 6.565826 9.137813 2.513569 4.350932 8.680196 0.000000 8.965301 8.060776 8.230234 5.769638 5.423008 4.786072 3.915776 3.428543 7.108665 5.466546 7.588355 3.450668 2.177511 8.973068 8.697874 6.872991 9.842229 10.181282 10.739012 11.050074 2.178021 1.095862 9.979922 10.855697 11.624640 12.433923 10.932370 12.253028 11.714345 12.986896 5.975158 5.997980 5.128082 8.679158 4.353106 2.510783 7.558702 2.500021 0.000000 2.454108 5.845440 3.815921 4.912092 4.931472 5.983566 6.075133 6.610281 4.507907 6.603989 5.289398 6.908224 7.835335 2.570451 4.849324 6.288052 2.163213 5.240066 3.441175 4.719208 8.084705 8.492346 1.094041 6.641509 3.895050 5.827044 2.179769 7.457467 3.434188 7.100118 5.415862 4.059179 7.544083 5.389908 6.851955 8.428220 7.047310 8.843347 9.493359 0.000000 5.837261 2.455839 3.813082 5.314006 5.716583 6.329338 6.953800 7.249972 4.513578 6.634688 4.918550 7.984398 8.499550 4.845395 2.570231 5.994360 5.239234 2.162994 4.719813 3.441313 9.132067 9.358208 6.641861 1.093958 5.829497 3.895158 7.459448 2.179801 7.102987 3.434184 5.030881 6.131891 7.578632 4.733035 8.058722 8.939856 6.565471 9.989726 10.352737 7.216263 0.000000 5.780468 5.822269 5.272433 7.345205 7.022527 8.769465 8.473220 9.378560 6.714788 9.531413 7.669939 9.129697 10.760725 4.779320 4.894231 9.031012 3.433534 3.972769 2.175615 2.689981 10.543942 11.279550 3.896010 4.869855 1.094699 2.654243 3.428994 4.850926 2.164119 3.889120 6.631278 6.436250 10.621126 7.482845 8.683543 11.517778 9.814874 11.167589 12.370681 4.989681 5.858692 0.000000 5.825988 5.778641 5.275701 7.680089 7.752700 9.050541 9.272603 9.932601 6.721022 9.534938 7.344648 10.159510 11.344197 4.896408 4.778469 8.756973 3.971511 3.433587 2.689752 2.175756 11.543334 12.076496 4.867263 3.896182 2.653635 1.094720 4.848070 3.428989 3.887366 2.163954 7.340651 7.390375 10.622874 6.878298 9.897641 11.954370 9.358872 12.296651 13.169135 5.855554 4.989794 2.210220 0.000000 4.840581 7.387209 5.768789 7.021838 6.644164 8.188014 7.764485 8.591324 6.726412 8.977146 7.655787 8.287319 9.789565 4.621131 6.396114 8.726966 3.454730 6.391051 3.956102 5.439059 9.521642 10.203145 2.172557 7.760739 3.436800 6.187602 1.094794 8.288562 2.185593 7.588166 6.904301 5.627459 9.927121 7.706831 7.921336 10.519087 9.522168 10.083943 11.197953 2.516021 8.528176 4.337724 5.837403 0.000000 7.382347 4.840009 5.769592 7.679089 8.023326 8.765952 9.347857 9.720982 6.736718 9.005342 7.031847 10.325631 10.997695 6.393782 4.620678 8.197501 6.389333 3.454403 5.439353 3.956182 11.535277 11.837647 7.759251 2.172478 6.189732 3.436894 8.288630 1.094773 7.589989 2.185628 7.315685 8.262419 9.957384 6.572284 10.276611 11.440830 8.631646 12.349855 12.845063 8.525739 2.516094 5.840911 4.337637 9.381080 0.000000 6.098286 7.359052 6.307765 8.008784 7.519542 9.356511 8.812027 9.792396 7.585917 10.206868 8.600997 9.295540 11.090861 5.426633 6.396132 9.855871 3.931672 5.894656 3.460785 4.674473 10.653793 11.472682 3.430930 7.048023 2.170839 4.956300 2.183456 7.228557 1.095246 6.290976 7.403304 6.640283 11.246784 8.532564 8.767330 11.893561 10.676685 11.174586 12.523175 4.348128 7.966343 2.487375 4.375282 2.525794 8.260633 0.000000 7.359333 6.096275 6.310815 8.618494 8.832927 9.885960 10.303177 10.840798 7.596272 10.223391 8.015708 11.239178 12.213837 6.396316 5.425738 9.355781 5.892643 3.931286 4.674122 3.460618 12.569156 13.010567 7.045151 3.430891 4.956719 2.170723 7.226260 2.183455 6.290405 1.095236 8.234029 8.754114 11.262705 7.454074 11.048677 12.743778 9.834057 13.350130 14.076627 7.962527 4.348139 4.376958 2.486971 8.257726 2.525828 6.758002 0.000000 C27H17NO2 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 0 370.2943999999997 AuxInfo=1/0/N:21,22,29,30,27,28,16,12,13,25,26,23,24,10,11,5,7,8,6,19,20,17,18,4,9,14,15,3,1,2/E:(3,4)(5,6)(10,11)(12,13)(20,21)(22,23)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.1,30.1/rA:47O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3s4;s6;s9;s7;s8;s1s3;s2s3;s10s11;s14;s15;s17;s18s19;s12;s13s21;s17;s18;s19;s20;s23;s24;s25s27;s26s28;s5;s5;s10;s11;s12;s13;s16;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2786098 0.0976446 0.0887179 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= 23005 NPrTT= 119997 LenC2= 19081 LenP2D= 58906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.84D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 317 317 317 317 317 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1242.19333221108 -1242.29005055842 -0.096718347338 -1242.45389551992 -0.163844961493 -1241.63877657790 0.815118942018 -1242.62917315969 -0.990396581797 -1242.66871391935 -0.039540759654 -1242.67497813039 -0.006264211036 -1242.67514138559 -0.000163255203 -1242.67520778272 -0.000066397129 -1242.67503507401 0.000172708710 -1242.67506695783 -0.000031883824 -1242.67503550391 0.000031453925 -1242.67507292641 -0.000037422500 -1242.67507453887 -0.000001612465 -1242.67507454261 -0.000000003740 -1242.67507454399 -0.000000001379 -1242.67507454404 -0.000000000050 -1242.67507454417 -0.000000000129 -1242.67507454 18 1.236423638232e+03 -8.128759402845e+03 3.030668193818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357868 IEndB= 357868 NGot= 939524096 MDV= 939294759 LenX= 939294759 LenY= 939182762 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523288 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= 700000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 8.56D+02 1.30D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 2.09D+02 2.89D+00. 141 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 7.99D-01 6.71D-02. 141 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 4.32D-04 1.13D-03. 119 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 1.27D-07 2.61D-05. 26 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 1.99D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 7.36D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 712 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.466 -8.667 307.292 -10.382 -14.983 230.616 722.889 0.794 616.579 -34.336 -31.908 503.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10920S 2018-03-25T06:04:59.000+02:00 -18.76039 -18.76029 -14.06358 -10.02817 -10.02815 -9.94940 -9.94558 -9.94532 -9.94232 -9.94196 -9.92801 -9.92763 -9.92600 -9.92569 -9.92536 -9.92499 -9.92490 -9.92455 -9.91589 -9.91227 -9.90996 -9.90889 -9.90831 -9.90730 -9.90699 -9.90552 -9.90369 -9.90355 -9.90318 -9.90277 -0.98323 -0.96640 -0.86870 -0.81636 -0.80595 -0.79254 -0.76632 -0.72966 -0.72588 -0.71527 -0.70682 -0.69156 -0.67637 -0.67306 -0.64795 -0.62633 -0.61363 -0.60601 -0.58678 -0.57322 -0.55728 -0.54657 -0.54466 -0.52912 -0.52419 -0.50849 -0.48073 -0.48027 -0.45609 -0.44421 -0.43903 -0.43892 -0.43511 -0.42477 -0.42005 -0.40942 -0.40246 -0.39824 -0.39648 -0.39517 -0.39334 -0.38374 -0.38116 -0.37612 -0.36293 -0.36189 -0.36019 -0.35693 -0.35521 -0.34234 -0.33432 -0.32871 -0.32411 -0.31977 -0.31828 -0.31687 -0.31349 -0.31175 -0.30119 -0.29040 -0.27086 -0.25524 -0.25274 -0.25038 -0.24343 -0.23389 -0.22700 -0.22585 -0.21709 -0.21307 -0.19392 -0.09957 -0.09254 -0.07015 -0.06099 -0.04708 -0.04337 -0.02767 -0.02355 -0.01146 0.00099 0.06636 0.08005 0.08245 0.08719 0.08977 0.09326 0.09819 0.10522 0.11516 0.11924 0.12326 0.12377 0.12411 0.12957 0.13297 0.13704 0.13782 0.14196 0.14606 0.15471 0.16359 0.16473 0.16893 0.17471 0.18400 0.18603 0.18733 0.19197 0.19785 0.20022 0.21180 0.21418 0.21595 0.22015 0.22681 0.23516 0.24039 0.24345 0.24643 0.25369 0.25569 0.26392 0.26829 0.27094 0.27349 0.27453 0.28134 0.28200 0.28511 0.28993 0.29799 0.30116 0.30204 0.30908 0.31355 0.31521 0.32076 0.32837 0.33124 0.33362 0.34639 0.34759 0.35143 0.35246 0.35495 0.35802 0.36075 0.36421 0.36695 0.36936 0.37075 0.37397 0.37560 0.38201 0.38592 0.39138 0.39329 0.39546 0.39741 0.40077 0.40511 0.41230 0.41320 0.41740 0.42121 0.42645 0.42885 0.43394 0.43415 0.44050 0.44167 0.44606 0.44752 0.44878 0.45972 0.46678 0.46934 0.47605 0.48440 0.48678 0.49476 0.49643 0.51300 0.52122 0.52585 0.53393 0.54021 0.54430 0.56049 0.56440 0.57151 0.58582 0.58991 0.59490 0.60036 0.60382 0.61098 0.61319 0.61759 0.61793 0.62363 0.63807 0.64799 0.65375 0.65944 0.66534 0.68204 0.68975 0.70043 0.70920 0.72108 0.73618 0.74964 0.75479 0.77848 0.79194 0.79514 0.81113 0.82137 0.82792 0.84116 0.85949 0.87402 0.89236 0.90801 0.91471 0.92456 0.92520 0.93484 0.93632 0.94012 0.94647 0.95479 0.95966 0.97981 0.98851 0.99579 0.99910 1.00032 1.01976 1.02355 1.02837 1.03391 1.04460 1.10252 1.12516 1.12969 1.13479 1.14388 1.15712 1.16485 1.16860 1.18355 1.19423 1.20158 1.21510 1.22133 1.23316 1.24702 1.25897 1.26380 1.27836 1.30187 1.31996 1.34746 1.44945 1.46179 1.46961 1.47987 1.49511 1.54856 1.70572 1.75638 22.24297 22.32841 22.42848 22.45757 22.50222 22.54362 22.55331 22.55624 22.56428 22.57601 22.58226 22.60145 22.61451 22.62385 22.65202 22.65869 22.66723 22.67809 22.69791 22.71273 22.72065 22.73654 22.74493 22.77119 22.77198 22.79908 22.82783 31.54780 41.54909 41.57355 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.195774 -0.206017 -0.359917 0.177861 -0.681716 0.222748 0.288871 0.156853 0.341036 -0.430457 -0.356855 -0.429803 -0.387557 0.013179 0.020555 -0.225292 0.110360 0.128884 0.294046 0.297522 -0.237706 -0.236968 -0.367978 -0.365554 -0.399443 -0.399511 -0.238029 -0.238345 -0.241742 -0.241516 0.284056 0.244531 0.240875 0.248418 0.243281 0.237605 0.227297 0.224727 0.225384 0.278722 0.278229 0.251625 0.251349 0.240392 0.240243 0.235831 0.235697 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.195774 -0.206017 -0.359917 0.177861 -0.153129 0.222748 0.288871 0.156853 0.341036 -0.189582 -0.108437 -0.186521 -0.149952 0.013179 0.020555 0.002005 0.110360 0.128884 0.294046 0.297522 -0.012979 -0.011584 -0.089255 -0.087325 -0.147818 -0.148162 0.002364 0.001898 -0.005911 -0.005819 0.00000 1.29944656e+00 4.66801896e-01 -4.93448262e-01 4.04465948e+02 -8.66679731e+00 3.07291790e+02 -1.03819974e+01 -1.49832576e+01 2.30615979e+02 -1.6217 -0.0004 0.0001 0.0004 4.1560 5.3752 17.2850 19.1323 47.9644 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2294 19.0790 47.9612 60.4201 73.0493 96.2976 102.3632 121.3787 125.9531 130.4505 175.4554 214.4857 221.5424 223.6391 260.7388 281.1660 284.4693 308.5716 346.3779 348.0938 374.0478 394.2610 424.2337 427.5684 440.3901 449.1247 458.4243 471.6589 511.0345 523.3290 549.0047 556.6594 558.4368 565.9501 598.8465 614.8606 620.3278 626.0946 661.0460 662.6116 683.5928 699.7957 706.7636 732.6082 741.1074 746.2383 766.7504 775.3467 780.9437 787.1605 788.3928 797.1053 805.1894 830.5368 869.9600 879.2573 884.3958 887.8095 897.2530 909.6885 931.6858 962.5459 967.0011 972.3045 977.2752 985.5807 994.9627 998.4244 998.6229 1018.5798 1032.9294 1055.1562 1057.3165 1062.3276 1080.4189 1105.1227 1124.4380 1125.4833 1133.8391 1138.8364 1168.2033 1173.7482 1180.5646 1182.6032 1187.5749 1195.8961 1211.0409 1230.7825 1238.3486 1259.0735 1281.2331 1282.6106 1289.4938 1302.6563 1306.7707 1375.2121 1381.2518 1381.7816 1389.7027 1422.7989 1427.6004 1428.0144 1433.9193 1451.1332 1470.1387 1471.3590 1482.6542 1496.9512 1550.4680 1563.2189 1585.7497 1591.1171 1591.8130 1595.8172 1608.0971 1609.5521 1621.7552 1624.3821 2984.3863 3031.7584 3120.6920 3127.8472 3132.2136 3133.8554 3135.6470 3141.4026 3147.2465 3150.0588 3150.4308 3160.3877 3160.3975 3162.1068 3170.1859 3174.3163 3174.7567 5.9012 6.0649 4.6248 9.0046 4.8400 5.5050 5.4228 4.4640 4.1762 6.9256 6.1824 4.9271 3.5764 3.7260 3.0422 5.3914 5.3630 5.4496 5.5409 6.6877 8.0847 8.2988 3.2685 4.1383 4.7027 4.4113 4.7245 2.8435 8.0041 4.0111 5.2735 5.2293 3.5032 5.0332 4.6144 6.9632 6.5005 5.7862 6.5253 6.3714 5.2292 3.2103 3.7348 1.6563 5.8015 1.8459 1.4600 4.7996 2.5498 1.9552 2.1418 3.9472 2.1239 5.2409 1.4410 3.9388 1.4266 3.8636 1.7112 1.5621 1.7557 1.7734 1.3893 1.4003 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