Gaussian 09 GINC-KIMIK2029 CBGUSER 000264987 EM64L-G09RevD.01 5-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 342.28429999999975 0 1 AuxInfo=1/0/N:21,22,27,28,23,25,24,26,20,19,18,14,16,15,17,13,12,10,9,11,7,8,6,5,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53ONCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s3;s3;s2s5;s4;s6;s10s11;s6;s7;s8;s7;s8;s11;s13;s18s19;s2;s2;s14;s15;s16;s17;s23s25;s24s26;s9;s9;s10;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28684.inp" -scrdir="/scratch/" chk=000264987.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 000264987 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R56 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 3 34 9 21 22 4 7 8 5 10 6 9 11 13 14 16 15 17 29 30 12 31 12 18 32 19 33 23 35 24 36 25 37 26 38 20 39 20 40 41 42 43 44 45 46 47 27 48 28 49 27 50 28 51 52 53 1.4334 1.0152 1.5021 1.4939 1.4919 1.5362 1.5342 1.531 1.3864 1.4316 1.446 1.5151 1.4177 1.4339 1.4028 1.4024 1.4018 1.4024 1.1164 1.1158 1.3683 1.094 1.4277 1.4321 1.0891 1.3715 1.0936 1.3974 1.0889 1.3971 1.0936 1.3975 1.0945 1.3976 1.09 1.3712 1.0891 1.4247 1.0886 1.0885 1.0993 1.1023 1.104 1.0991 1.1019 1.1046 1.3986 1.0881 1.3986 1.0884 1.3979 1.0883 1.3987 1.0883 1.0877 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 3 9 9 21 1 1 1 4 4 7 3 3 5 4 4 6 5 5 11 3 3 14 3 3 15 2 2 2 5 5 29 4 4 12 6 6 12 10 10 11 6 6 19 7 7 23 8 8 24 7 7 25 8 8 26 11 11 20 13 13 20 18 18 19 2 2 2 42 42 43 2 2 2 45 45 46 14 14 27 15 15 28 16 16 27 17 17 28 23 23 25 24 24 26 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 34 21 22 22 4 7 8 7 8 8 5 10 10 6 9 9 11 13 13 14 16 16 15 17 17 5 29 30 29 30 30 12 31 31 12 18 18 11 32 32 19 33 33 23 35 35 24 36 36 25 37 37 26 38 38 20 39 39 20 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 27 48 48 28 49 49 27 50 50 28 51 51 25 52 52 26 53 53 111.2575 110.2543 111.6851 110.7866 108.6595 103.5064 109.2394 113.8704 113.1691 107.8978 123.8853 116.9754 119.0997 119.9571 122.9592 117.0837 119.7832 122.592 117.6247 121.0981 119.4372 119.4628 118.8334 121.4556 119.6871 110.1829 112.3447 108.3518 110.9974 110.221 104.5699 121.8804 119.1535 118.9617 119.0464 120.1065 120.8462 120.2067 120.8303 118.9622 121.4861 118.3884 120.1246 120.1301 120.431 119.4385 120.1519 119.017 120.83 120.252 119.2983 120.4481 120.0075 120.1155 119.8757 120.5395 118.4959 120.9646 120.3516 120.8818 118.7665 119.8912 121.1531 118.9557 114.8432 109.0415 109.0482 108.1611 108.4575 107.0086 114.8318 108.974 109.1788 108.3955 108.0868 107.1009 120.2481 119.7714 119.9801 120.0922 119.8759 120.0299 120.1473 119.7751 120.0775 120.1962 119.8313 119.9722 119.7595 120.0942 120.1461 119.8642 120.0809 120.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D137 34 34 34 21 21 21 22 22 22 9 9 9 22 22 22 9 9 9 21 21 21 1 1 7 7 8 8 1 1 4 4 8 8 1 1 4 4 7 7 3 3 10 10 3 3 5 5 4 4 9 9 4 4 4 6 6 6 5 5 13 13 5 5 11 11 3 3 16 16 3 3 14 14 3 3 17 17 3 3 15 15 4 4 31 31 6 6 18 18 6 6 12 12 6 6 33 33 7 7 35 35 8 8 36 36 7 7 37 37 8 8 38 38 11 11 39 39 13 13 40 40 14 14 48 48 15 15 49 49 16 16 50 50 17 17 51 51 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 3 3 3 9 9 9 9 9 9 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 20 20 20 20 20 20 20 20 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 4 7 8 5 29 30 5 29 30 42 43 44 42 43 44 45 46 47 45 46 47 5 10 5 10 5 10 14 16 14 16 14 16 15 17 15 17 15 17 6 9 6 9 12 31 12 31 11 13 11 13 2 29 30 2 29 30 12 18 12 18 19 33 19 33 23 35 23 35 25 37 25 37 24 36 24 36 26 38 26 38 11 32 11 32 10 32 10 32 20 39 20 39 20 40 20 40 27 48 27 48 28 49 28 49 27 50 27 50 28 51 28 51 19 41 19 41 18 41 18 41 25 52 25 52 26 53 26 53 23 52 23 52 24 53 24 53 47.8598 169.2176 -76.0369 -167.8725 67.8046 -47.2138 68.4978 -55.8251 -170.8434 -61.2395 177.2168 60.695 62.91 -58.6337 -175.1555 63.8764 -174.334 -57.6665 -59.452 62.3376 179.0051 -68.9539 108.7313 176.2743 -6.0406 52.5684 -129.7465 165.2119 -14.2819 -77.0058 103.5005 49.5096 -129.9841 -22.9325 158.8517 -144.128 37.6562 88.9473 -89.2684 179.5669 -0.5317 1.928 -178.1706 -179.3344 -0.0998 -1.5337 177.7009 -1.0777 178.8435 179.0151 -1.0636 72.3935 -162.5107 -47.1366 -107.7024 17.3934 132.7675 -0.2356 -179.9092 179.8393 0.1658 179.8898 -0.4389 -0.1874 179.484 -179.5169 0.2835 -0.0233 179.7771 179.4165 -0.1282 -0.0856 -179.6303 -178.6201 1.0043 -0.3721 179.2524 178.4578 -1.9598 0.2569 179.8394 0.2161 179.9096 -179.0199 0.6736 0.6577 -179.0416 -179.6713 0.6295 -0.0123 179.9813 -179.6799 0.3136 0.0534 179.9564 -179.6124 0.2907 0.076 179.8415 -179.7264 0.0391 0.2437 179.7276 -179.3738 0.1101 0.1423 -179.7622 179.6818 -0.2227 -0.0137 -179.842 -179.5971 0.5745 -0.1269 179.9576 179.8797 -0.0358 0.1075 -179.9751 -179.7976 0.1199 -0.0197 179.8329 -179.7847 0.0679 0.001 179.6941 -179.4821 0.211 -0.0893 -179.9418 179.8149 -0.0377 -0.116 -179.8092 179.7121 0.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 318 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 20972 LenP2D= 65160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.54D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00448 0.00451 0.00561 0.00794 0.00899 0.01000 0.01272 0.01383 0.01440 0.01557 0.01670 0.01719 0.01760 0.01912 0.01939 0.01983 0.02028 0.02033 0.02054 0.02070 0.02090 0.02097 0.02099 0.02106 0.02106 0.02106 0.02111 0.02112 0.02113 0.02115 0.02117 0.02119 0.02119 0.02127 0.02163 0.02181 0.02205 0.02279 0.02286 0.03503 0.05816 0.06412 0.06994 0.07023 0.07189 0.07320 0.07386 0.08207 0.08599 0.10083 0.11267 0.14352 0.14827 0.15491 0.15937 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16016 0.16035 0.16054 0.16077 0.16135 0.16289 0.17605 0.18436 0.19088 0.21778 0.21936 0.21972 0.22000 0.22015 0.22176 0.22376 0.22754 0.23605 0.23809 0.24214 0.24411 0.24835 0.25380 0.26658 0.28702 0.29878 0.30388 0.30644 0.31246 0.32035 0.32331 0.32710 0.32906 0.33022 0.33227 0.33323 0.33410 0.33465 0.33650 0.33761 0.34329 0.34384 0.34400 0.34570 0.34798 0.34887 0.34917 0.34950 0.34981 0.34989 0.35005 0.35011 0.35028 0.35044 0.35069 0.35170 0.35214 0.36632 0.38401 0.38694 0.40071 0.40519 0.40875 0.41639 0.41667 0.41779 0.42139 0.42310 0.44115 0.45023 0.45198 0.45583 0.45700 0.45761 0.45882 0.46078 0.46458 0.48111 0.48722 0.49546 0.50102 0.51024 0.62101 1.59444 RFO step: Lambda=-1.21355858D-07. 1 2 0.00088525 0.00000043 0.00000025 0.00000003 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 R56 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 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2.67033 2.06934 2.66842 2.06956 2.67036 2.06522 2.67262 2.07251 2.63363 2.07226 2.70200 2.07081 2.06978 2.10349 2.08553 2.08588 2.10306 2.08561 2.08180 2.67196 2.07149 2.67503 2.07196 2.67231 2.07191 2.67149 2.07166 2.07149 2.07116 1.90906 1.93858 1.97571 1.95808 1.90149 1.83822 1.92759 1.95551 1.95131 1.88659 2.13417 2.07358 2.07465 2.09234 2.10700 2.08384 2.08838 2.15716 2.03761 2.13173 2.07964 2.07171 2.06940 2.13942 2.07326 1.97132 1.91567 1.84906 1.94863 1.91126 1.86206 2.13047 2.07190 2.08081 2.07367 2.10022 2.10928 2.10675 2.09778 2.07864 2.12584 2.09855 2.05878 2.10737 2.09516 2.08056 2.10568 2.05992 2.11759 2.10561 2.05813 2.11922 2.10600 2.08875 2.08829 2.11284 2.06661 2.10373 2.10776 2.08850 2.08693 2.08201 2.10674 2.09443 1.96049 1.90862 1.90828 1.89402 1.89892 1.89230 1.95886 1.90538 1.91163 1.89689 1.89619 1.89379 2.09887 2.08803 2.09626 2.09942 2.09066 2.09309 2.10094 2.08807 2.09417 2.09798 2.08978 2.09542 2.08185 2.09996 2.10135 2.08397 2.09994 2.09928 0.85725 2.95798 -1.29235 -2.95854 1.13784 -0.86636 1.10346 -1.08335 -3.08754 -1.10143 3.07785 1.00843 1.12935 -0.97456 -3.04398 1.14118 -3.03776 -0.96647 -1.06974 1.03451 3.10580 -1.04284 2.05579 -3.06970 0.02893 1.09252 -2.09204 2.76232 -0.39507 -1.45607 1.66973 0.70166 -2.45572 -0.52382 2.66909 -2.64419 0.54873 1.47873 -1.61154 3.09431 -0.05098 -0.00428 3.13361 -3.10770 0.03582 -0.00759 3.13592 0.01363 -3.11916 -3.12431 0.02608 1.22720 -2.88711 -0.82887 -1.91807 0.25080 2.30904 -0.01139 3.13650 3.12199 -0.01331 -3.13964 0.00676 0.01052 -3.12626 3.11983 -0.03708 -0.00604 3.12023 -3.12199 0.04166 0.00436 -3.11517 -3.10118 0.04273 -0.00893 3.13498 3.10294 -0.05708 0.01278 3.13595 0.00990 -3.13600 -3.13363 0.00366 -0.00019 -3.13753 3.13507 -0.00227 0.00686 -3.13674 -3.12831 0.01128 -0.00104 3.14157 3.13585 -0.00473 0.00176 3.13664 -3.12464 0.01024 0.00076 3.13755 3.13996 -0.00643 0.00160 -3.13729 3.12036 -0.01853 -0.00849 3.13378 -3.13166 0.01061 0.00303 3.14127 -3.13651 0.00173 -0.00602 3.13890 3.13456 -0.00370 0.00426 3.13766 -3.13059 0.00281 0.00371 -3.13977 -3.13307 0.00663 -0.00593 -3.13932 3.13295 -0.00044 0.00012 -3.13958 3.14104 0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.003915 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.032461e-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 R56 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 3 34 9 21 22 4 7 8 5 10 6 9 11 13 14 16 15 17 29 30 12 31 12 18 32 19 33 23 35 24 36 25 37 26 38 20 39 20 40 41 42 43 44 45 46 47 27 48 28 49 27 50 28 51 52 53 1.4657 1.0578 1.5084 1.486 1.4856 1.568 1.5535 1.5545 1.4229 1.433 1.4529 1.5275 1.4526 1.4413 1.4175 1.4166 1.4176 1.4176 1.1072 1.1035 1.3912 1.0923 1.4271 1.4344 1.0965 1.3967 1.0933 1.4131 1.095 1.4121 1.0952 1.4131 1.0929 1.4143 1.0967 1.3937 1.0966 1.4299 1.0958 1.0953 1.1131 1.1036 1.1038 1.1129 1.1037 1.1016 1.414 1.0962 1.4156 1.0964 1.4142 1.0964 1.4137 1.0963 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 3 9 9 21 1 1 1 4 4 7 3 3 5 4 4 6 5 5 11 3 3 14 3 3 15 2 2 2 5 5 29 4 4 12 6 6 12 10 10 11 6 6 19 7 7 23 8 8 24 7 7 25 8 8 26 11 11 20 13 13 20 18 18 19 2 2 2 42 42 43 2 2 2 45 45 46 14 14 27 15 15 28 16 16 27 17 17 28 23 23 25 24 24 26 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 34 21 22 22 4 7 8 7 8 8 5 10 10 6 9 9 11 13 13 14 16 16 15 17 17 5 29 30 29 30 30 12 31 31 12 18 18 11 32 32 19 33 33 23 35 35 24 36 36 25 37 37 26 38 38 20 39 39 20 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 27 48 48 28 49 49 27 50 50 28 51 51 25 52 52 26 53 53 109.3827 111.0679 113.2073 112.1895 108.9444 105.3261 110.4467 112.0425 111.7992 108.0917 122.284 118.8066 118.8641 119.8848 120.7344 119.3806 119.6573 123.5935 116.7474 122.1371 119.1568 118.7003 118.5691 122.5759 118.7914 112.9484 109.7666 105.9411 111.6451 109.5148 106.6784 122.0701 118.7147 119.2152 118.8113 120.3336 120.8541 120.7068 120.1939 119.0989 121.8029 120.2342 117.9624 120.7438 120.0398 119.2107 120.6446 118.0263 121.329 120.6432 117.9284 121.416 120.6647 119.6776 119.6494 121.0565 118.4065 120.5369 120.7648 119.6609 119.5743 119.2905 120.7065 120.0027 112.3302 109.3609 109.3396 108.5191 108.7963 108.414 112.2358 109.1709 109.5336 108.6854 108.6423 108.4982 120.2553 119.6391 120.1045 120.2871 119.7869 119.9254 120.3738 119.6379 119.9881 120.2044 119.7356 120.06 119.2822 120.3175 120.3986 119.4041 120.3173 120.2785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D136 34 34 34 21 21 21 22 22 22 9 9 9 22 22 22 9 9 9 21 21 21 1 1 7 7 8 8 1 1 4 4 8 8 1 1 4 4 7 7 3 3 10 10 3 3 5 5 4 4 9 9 4 4 4 6 6 6 5 5 13 13 5 5 11 11 3 3 16 16 3 3 14 14 3 3 17 17 3 3 15 15 4 4 31 31 6 6 18 18 6 6 12 12 6 6 33 33 7 7 35 35 8 8 36 36 7 7 37 37 8 8 38 38 11 11 39 39 13 13 40 40 14 14 48 48 15 15 49 49 16 16 50 50 17 17 51 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 3 3 3 9 9 9 9 9 9 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 20 20 20 20 20 20 20 20 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 4 7 8 5 29 30 5 29 30 42 43 44 42 43 44 45 46 47 45 46 47 5 10 5 10 5 10 14 16 14 16 14 16 15 17 15 17 15 17 6 9 6 9 12 31 12 31 11 13 11 13 2 29 30 2 29 30 12 18 12 18 19 33 19 33 23 35 23 35 25 37 25 37 24 36 24 36 26 38 26 38 11 32 11 32 10 32 10 32 20 39 20 39 20 40 20 40 27 48 27 48 28 49 28 49 27 50 27 50 28 51 28 51 19 41 19 41 18 41 18 41 25 52 25 52 26 53 26 53 23 52 23 52 24 53 24 49.0508 169.4144 -74.11 -169.4193 65.2851 -49.5376 63.3144 -61.9813 -176.804 -63.1207 176.3298 57.7642 64.6996 -55.8499 -174.4155 65.3592 -174.0725 -55.4027 -61.3164 59.2519 177.9217 -59.7562 117.768 -175.8895 1.6348 62.5923 -119.8834 158.2396 -22.654 -83.4577 95.6487 40.1671 -140.7265 -30.0275 152.9084 -151.5126 31.4233 84.7158 -92.3483 177.3034 -2.9013 -0.2195 179.5757 -178.0476 2.0545 -0.4374 179.6647 0.7488 -178.7541 -179.0493 1.4479 70.2904 -165.4362 -47.5166 -109.9134 14.36 132.2797 -0.6381 179.722 178.8982 -0.7417 -179.898 0.3666 0.5858 -179.1497 178.7612 -2.1182 -0.3491 178.7714 -178.8796 2.3864 0.2577 -178.4762 -177.6945 2.4334 -0.5175 179.6104 177.8004 -3.2543 0.7425 179.6879 0.5518 -179.6816 -179.5509 0.2158 -0.0022 -179.7713 179.6357 -0.1334 0.3838 -179.729 -179.2486 0.6385 -0.058 179.9975 179.6833 -0.2612 0.0973 179.712 -179.0304 0.5843 0.0395 179.7684 179.9073 -0.3638 0.0857 -179.7595 178.775 -1.0703 -0.4907 179.5424 -179.4364 0.5967 0.1667 179.9776 -179.718 0.0929 -0.3338 179.8539 179.6107 -0.2015 0.2491 179.783 -179.3638 0.1701 0.2221 -179.8894 -179.5065 0.3821 -0.3401 -179.8736 179.5047 -0.0288 0.0017 -179.8868 179.9685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 342.28429999999975 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14.6597 16.1395 -7242.5424 -3851.0999 -1990.7708 62.9333 95.6822 188.2351 333.8225 306.0432 317.9076 -1681.6201 -1543.0839 -924.7165 20.6444 35.3636 66.8757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28429999999975 AuxInfo=1/0/N:21,22,27,28,23,25,24,26,20,19,18,14,16,15,17,13,12,10,9,11,7,8,6,5,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53ONCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s3;s3;s2s5;s4;s6;s10s11;s6;s7;s8;s7;s8;s11;s13;s18s19;s2;s2;s14;s15;s16;s17;s23s25;s24s26;s9;s9;s10;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2366588 0.1463096 0.1193405 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= 318 318 319 319 320 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 20898 LenP2D= 64678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.67D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 319 319 319 319 319 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1133.77926766978 -1133.92756992001 -0.148302250227 -1134.15412853503 -0.226558615020 -1134.16565578947 -0.011527254438 -1134.18415465522 -0.018498865756 -1134.18650219705 -0.002347541823 -1134.18659467621 -0.000092479168 -1134.18661581484 -0.000021138623 -1134.18676996878 -0.000154153947 -1134.18679580520 -0.000025836419 -1134.18678967934 0.000006125866 -1134.18679664310 -0.000006963764 -1134.18679686554 -0.000000222437 -1134.18679686664 -0.000000001105 -1134.18679686670 -0.000000000051 -1134.18679686683 -0.000000000137 -1134.18679686683 0.000000000005 -1134.18679687 17 1.129358688196e+03 -7.806352190889e+03 2.958177441120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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. -1.02014263e+00 7.84634661e-01 6.50608551e-02 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006949772 -0.000246763 -0.030534225 -0.004045188 0.010480881 -0.002856401 0.002343647 0.003057475 -0.000897223 0.014195405 -0.016993303 0.007817883 -0.017487528 0.016793849 0.004873500 0.002582509 0.011379706 -0.005669906 -0.003993311 0.004823270 0.002113363 -0.003514798 -0.005497211 0.001031294 0.010368335 0.006251593 0.003135892 0.013615041 -0.002007728 -0.004878310 -0.002534476 -0.017902041 0.009028943 -0.015172160 -0.002573752 0.004897484 0.012931776 0.008786413 -0.008185237 -0.000830792 0.002787977 0.004747834 0.003338157 -0.002785023 -0.009215721 -0.005025969 -0.000644647 -0.011446200 -0.000444546 -0.002956797 0.005089382 0.012878338 -0.008773848 -0.000094470 -0.014537014 -0.002913013 0.005957778 -0.014986544 0.007280720 0.001497000 0.011749844 -0.008508427 -0.003985220 0.009008344 -0.013579882 -0.002412941 0.003328907 -0.000272072 0.008954094 0.004932646 0.004265233 -0.005562631 0.002647474 -0.005463301 -0.005078621 -0.001556088 0.002644098 0.009430989 0.007645805 -0.007857109 0.001603226 0.004368165 0.010064207 0.003655493 0.004798105 -0.001858329 -0.006139296 -0.005302921 -0.005193028 -0.006466944 -0.000286483 0.001996779 0.000195513 -0.000476639 -0.004409302 0.001992133 -0.005429029 -0.001226889 0.001469033 -0.005065349 0.006458993 0.005398430 -0.000469420 0.002382281 0.002549943 -0.000884513 -0.001104112 -0.000022338 -0.000006969 0.001605501 0.002699302 -0.003351695 -0.001806462 0.002274187 -0.000398316 -0.004443959 0.002080432 -0.003143935 0.003787123 -0.000627988 -0.003888208 -0.002157186 0.002175155 -0.007808087 0.004161578 0.003489543 -0.001069611 -0.000400940 -0.001834219 -0.000222650 0.000144294 0.001501615 -0.004423470 0.007892113 0.002823693 0.000478704 0.000988934 -0.001979832 0.000063558 0.001470834 -0.000136202 0.002327458 -0.000408100 0.004946452 0.002949426 0.003023303 -0.003353574 0.001377927 -0.003465922 -0.003868983 -0.000877500 0.001936110 0.004961824 0.004201693 -0.004017435 0.001125607 0.002051719 0.005003314 0.001729464 0.030534225 0.006587016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1134.20353372668 -1134.20354943468 -0.000015708000 -1134.20354915965 0.000000275030 -1134.20354955439 -0.000000394742 -1134.20354956308 -0.000000008688 -1134.20354956864 -0.000000005565 -1134.20354956882 -0.000000000177 -1134.20354956888 -0.000000000055 -1134.20354956880 0.000000000078 -1134.20354957 9 1.128224446380e+03 -7.750076085793e+03 2.930738846123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.709548 -14.024927 -9.960063 -9.932382 -9.925374 -9.922749 -9.921870 -9.921141 -9.917387 -9.916877 -9.910536 -9.909277 -9.909115 -9.908476 -9.906213 -9.904667 -9.902776 -9.901941 -9.901299 -9.899860 -9.898723 -9.898563 -9.894097 -9.893779 -9.893691 -9.892220 -9.890169 -9.883926 -0.890970 -0.854984 -0.796931 -0.772145 -0.761437 -0.749455 -0.714791 -0.699151 -0.671566 -0.670139 -0.667017 -0.660733 -0.658068 -0.652241 -0.633239 -0.596095 -0.564472 -0.558149 -0.551775 -0.538491 -0.534594 -0.524815 -0.515969 -0.500227 -0.472857 -0.459741 -0.458410 -0.447269 -0.444156 -0.436651 -0.429963 -0.420045 -0.408449 -0.402572 -0.396559 -0.389031 -0.387540 -0.383645 -0.376941 -0.370358 -0.367516 -0.365612 -0.362696 -0.359627 -0.356912 -0.354891 -0.348204 -0.342558 -0.338365 -0.334606 -0.329292 -0.312942 -0.312335 -0.304292 -0.300201 -0.296282 -0.292433 -0.289195 -0.284831 -0.282000 -0.260854 -0.254129 -0.225488 -0.222293 -0.218669 -0.211229 -0.204967 -0.197059 -0.190405 -0.186476 -0.076132 -0.044174 -0.038091 -0.033711 -0.025668 -0.020302 -0.015816 0.042436 0.061122 0.086932 0.090155 0.093896 0.096150 0.100589 0.104657 0.109238 0.110012 0.113124 0.119823 0.122332 0.125924 0.131950 0.133767 0.137496 0.139302 0.143827 0.144660 0.147412 0.150064 0.153987 0.157923 0.163435 0.171627 0.172796 0.180990 0.182589 0.186918 0.187420 0.194849 0.197089 0.201320 0.207323 0.211674 0.214162 0.222460 0.225791 0.234122 0.235339 0.241496 0.245433 0.249556 0.257047 0.261542 0.263638 0.267768 0.270866 0.276264 0.278327 0.282349 0.287080 0.292632 0.298473 0.301863 0.303691 0.307533 0.308637 0.315090 0.322545 0.326396 0.329262 0.337512 0.339969 0.342860 0.348583 0.355926 0.357687 0.360315 0.364728 0.369320 0.369860 0.372073 0.374148 0.377934 0.382537 0.389021 0.391581 0.393554 0.396873 0.403298 0.404783 0.409666 0.411356 0.416226 0.417465 0.422183 0.424456 0.428920 0.433126 0.445747 0.448156 0.452510 0.456273 0.470003 0.478387 0.483200 0.487467 0.490964 0.492522 0.497463 0.505938 0.508956 0.517186 0.535135 0.546687 0.558320 0.562908 0.572646 0.579502 0.588249 0.592179 0.596150 0.605580 0.612210 0.618509 0.626429 0.630953 0.633429 0.646578 0.648113 0.653266 0.663706 0.671800 0.681357 0.685629 0.694802 0.698706 0.705875 0.718871 0.733699 0.737165 0.744076 0.763149 0.768954 0.793479 0.821020 0.835364 0.845088 0.872569 0.884629 0.886854 0.906411 0.907421 0.927564 0.936433 0.941128 0.948238 0.951725 0.957363 0.963015 0.971016 0.981908 0.990048 1.002254 1.011747 1.017718 1.023656 1.039850 1.050368 1.058141 1.070607 1.074356 1.087809 1.094779 1.116999 1.130298 1.137086 1.145716 1.151250 1.164477 1.179400 1.200464 1.201136 1.213366 1.238737 1.241695 1.265150 1.270489 1.274731 1.289801 1.307604 1.325563 1.330989 1.357640 1.374737 1.396521 1.416537 1.454502 1.457868 1.481078 1.514710 1.532669 1.549956 1.631317 1.890207 22.299578 22.372537 22.406965 22.486399 22.539472 22.566933 22.571427 22.571722 22.574383 22.590463 22.596617 22.605907 22.639784 22.664751 22.668874 22.692019 22.696145 22.699085 22.710392 22.712461 22.758544 22.774801 22.790531 22.795319 22.804961 22.833382 31.535796 41.663715 29.116396 22.049291 15.958981 15.955723 15.957088 15.953761 15.957202 15.953866 15.952951 15.953982 15.955242 15.955060 15.954260 15.954464 15.953733 15.953193 15.955620 15.956007 15.955911 15.953400 15.952761 15.954054 15.955546 15.956135 15.954156 15.955836 15.953853 15.954139 2.258770 1.852514 1.492920 1.532559 1.499676 1.523908 1.556031 1.623017 1.612807 1.596994 1.621942 1.638741 1.624049 1.432023 1.580545 1.622803 1.540303 1.427212 1.488993 1.465535 1.478424 1.501784 1.413590 1.483345 1.108802 1.252892 1.104215 1.258605 1.111966 1.159356 1.282375 1.274526 1.356530 1.280521 1.387303 1.325360 1.263523 1.298922 1.418979 1.319418 1.301142 1.220612 1.266792 1.237841 1.167089 1.283843 1.094823 1.302140 1.172547 1.190885 1.369381 1.118641 1.320253 1.167296 1.408545 1.425665 1.433311 1.158785 1.441395 1.469528 1.634336 1.273906 1.254936 1.154238 1.236652 1.158929 1.271995 1.419928 2.057386 2.035013 1.419511 1.461311 1.404149 1.406570 1.410470 1.445704 1.457707 1.657763 1.229021 1.541301 1.244753 1.568387 1.257383 1.316516 1.528315 1.286944 1.279851 1.404362 1.190558 1.514764 1.140303 1.236508 1.109368 1.235480 1.188333 1.085888 1.144897 1.204180 1.242063 1.312609 1.412134 1.245939 1.355176 1.303386 1.353841 1.283235 1.597972 1.584378 1.552387 1.528496 1.319982 1.340813 1.504411 1.555606 1.544860 1.176893 1.110647 1.173774 1.164391 1.364633 1.382280 1.481777 1.316524 1.378523 1.447371 1.428685 1.504550 1.354619 1.417428 1.372389 1.617798 1.461954 1.708771 1.720112 1.763406 1.596050 1.518232 1.677890 1.484173 1.520475 1.568627 1.782785 2.239345 1.669599 1.637898 1.844662 1.750258 1.955661 1.869072 1.577330 1.705772 1.628510 1.662993 1.870961 1.802283 1.700463 1.908925 1.898037 1.898178 1.865836 1.856091 1.693239 2.014881 1.776860 1.706364 2.289076 2.060483 2.107729 1.964513 2.010738 1.982469 2.058125 2.132735 1.872971 2.079968 1.924934 2.028625 1.990111 1.948360 2.018824 2.154033 2.126708 2.158285 1.673372 1.807541 1.924321 2.044876 1.950373 2.255738 2.108687 2.206591 2.446436 1.928865 2.334935 2.706921 2.466460 2.596496 2.902030 2.236482 2.490985 2.403618 2.125973 1.945544 2.716187 2.590011 2.373483 2.315289 2.301186 2.636058 2.241900 2.629317 2.638575 2.280754 2.279688 2.316184 2.683468 2.537901 2.665022 2.770948 2.576732 2.791100 2.787044 2.858615 2.887562 2.992264 2.967594 2.774592 2.778948 2.827618 2.770257 2.819067 2.814131 2.858395 2.819814 2.892048 2.886897 2.963416 2.721846 2.839494 2.860662 3.047556 2.861833 2.862455 2.844478 2.723857 2.627829 2.659081 2.683156 2.633583 2.656143 2.842054 2.690966 2.649305 2.966048 2.790601 2.887012 2.887066 2.747434 2.995044 2.790363 2.860029 2.943593 3.090116 3.111280 2.949629 3.058769 3.051166 3.420573 2.986007 2.946588 3.001373 2.968274 3.977287 5.377130 57.409457 57.407525 57.405867 57.407358 57.387151 57.406292 57.405664 57.403790 57.404616 57.399005 57.405289 57.408896 57.414421 57.395612 57.395958 57.401739 57.399489 57.400863 57.399896 57.406764 57.389104 57.388207 57.385488 57.396695 57.385949 57.397991 80.071266 105.840825 1.128224446380D+03 PT17623.800S Mon Mar 5 18:48:50 2018 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 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 C 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13225 0.85947 0.93176 0.93230 1.20580 1.27461 0.98943 0.42076 0.48011 0.27444 1.15952 0.83080 0.83446 0.77566 1.04683 1.01977 0.90659 0.24141 0.24121 0.11053 1.17435 0.81353 0.72692 0.69938 0.89795 0.91152 0.74637 0.03343 0.05737 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0.75287 0.54423 0.83879 0.84431 0.94283 0.13989 0.07770 0.24766 1.17432 0.81396 0.74861 0.54537 0.82858 0.89696 0.91769 0.20620 0.11503 0.17467 1.17435 0.81394 0.75327 0.54349 0.91155 0.91991 0.79838 0.09591 0.20573 0.22655 1.17437 0.81406 0.75221 0.53589 0.93222 0.89906 0.79505 0.13057 0.07826 0.18750 1.17437 0.81410 0.75346 0.52974 0.93424 0.89405 0.79731 0.12413 0.01715 0.21056 1.17428 0.81427 0.73380 0.69099 0.94133 0.82163 0.91894 0.21710 0.11518 0.20419 1.17427 0.81430 0.73308 0.69381 0.82478 0.93302 0.92567 0.11247 0.20973 0.20449 1.17437 0.81408 0.75311 0.52441 0.84297 0.85797 0.92466 0.15807 0.09071 0.13086 1.17438 0.81409 0.75381 0.52485 0.81223 0.89563 0.91537 0.21966 0.09974 0.02589 1.17438 0.81409 0.75367 0.52188 0.83999 0.86600 0.91737 0.12500 0.16489 0.05941 1.17438 0.81409 0.75374 0.52698 0.80800 0.88986 0.92681 0.15862 0.05733 0.14808 1.17439 0.81413 0.75462 0.52930 0.84852 0.86609 0.90746 0.19357 0.16549 -0.00877 1.17438 0.81413 0.75418 0.53275 0.81274 0.90240 0.90776 0.19157 0.16155 0.00105 0.51632 0.26666 0.50715 0.20954 0.51409 0.21841 0.51937 0.23758 0.52043 0.26149 0.45098 0.14565 0.52091 0.22945 0.51133 0.20266 0.50888 0.19374 0.51920 0.21278 0.51950 0.23387 0.51965 0.24940 0.51943 0.24759 0.51531 0.27473 0.51373 0.25642 0.51236 0.22881 0.51535 0.27940 0.51397 0.25625 0.51152 0.22599 0.52046 0.25245 0.52007 0.25043 0.52030 0.25279 0.52016 0.24929 0.52035 0.25293 0.51991 0.25049 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 H H H H H H H H H H H H H H H H H H H H H H H H H -0.500929 -0.166771 -0.080875 0.256404 0.204086 0.172136 0.293640 0.364685 -0.602365 -0.357826 0.416622 -0.549437 -0.346601 -0.349301 -0.418494 -0.376595 -0.421395 -0.443082 -0.299185 -0.249102 -0.631712 -0.625626 -0.271227 -0.235640 -0.236693 -0.257890 -0.244792 -0.252517 0.217022 0.283312 0.267508 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0.58825 0.59218 0.59615 0.60558 0.61221 0.61851 0.62643 0.63095 0.63343 0.64658 0.64811 0.65327 0.66371 0.67180 0.68136 0.68563 0.69480 0.69871 0.70588 0.71887 0.73370 0.73716 0.74408 0.76315 0.76895 0.79348 0.82102 0.83536 0.84509 0.87257 0.88463 0.88685 0.90641 0.90742 0.92756 0.93643 0.94113 0.94824 0.95173 0.95736 0.96302 0.97102 0.98191 0.99005 1.00225 1.01175 1.01772 1.02366 1.03985 1.05037 1.05814 1.07061 1.07436 1.08781 1.09478 1.11700 1.13030 1.13709 1.14572 1.15125 1.16448 1.17940 1.20046 1.20114 1.21337 1.23874 1.24170 1.26515 1.27049 1.27473 1.28980 1.30760 1.32556 1.33099 1.35764 1.37474 1.39652 1.41654 1.45450 1.45787 1.48108 1.51471 1.53267 1.54996 1.63132 1.89021 22.29958 22.37254 22.40696 22.48640 22.53947 22.56693 22.57143 22.57172 22.57438 22.59046 22.59662 22.60591 22.63978 22.66475 22.66887 22.69202 22.69615 22.69909 22.71039 22.71246 22.75854 22.77480 22.79053 22.79532 22.80496 22.83338 31.53580 41.66372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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0.16281 1.17435 0.81369 0.74307 0.46501 0.90262 0.86305 0.81856 -0.08654 -0.03208 0.15645 1.17436 0.81373 0.74890 0.50400 0.90808 0.87876 0.81234 -0.04244 -0.10852 0.12438 1.17441 0.81372 0.75120 0.45728 0.83028 0.84896 0.89759 0.02067 0.00502 -0.09444 1.17443 0.81379 0.75100 0.46044 0.81538 0.85478 0.90408 0.09530 -0.02639 -0.18894 1.17428 0.81396 0.71921 0.74804 0.97020 0.90863 0.76873 0.30974 0.15734 0.02032 1.17436 0.81389 0.75181 0.57828 0.94209 0.88659 0.79592 0.11131 0.13592 0.17411 1.17435 0.81378 0.75426 0.45680 0.91895 0.88114 0.80975 -0.05162 -0.23413 0.05293 1.17436 0.81392 0.74892 0.59391 0.91557 0.89457 0.80922 0.16312 0.17455 0.24777 1.17436 0.81397 0.75141 0.54188 0.90678 0.89505 0.81595 0.05195 0.21336 0.21602 1.17437 0.81395 0.75083 0.54800 0.83551 0.88320 0.90097 0.10336 0.14048 0.20498 1.17438 0.81399 0.75079 0.56273 0.80505 0.87164 0.93729 0.15917 0.08859 0.24310 1.17439 0.81398 0.75375 0.55304 0.83852 0.85149 0.92048 0.16544 0.07314 0.23505 1.17436 0.81399 0.74833 0.56119 0.83307 0.88129 0.90747 0.21093 0.12022 0.15789 1.17438 0.81397 0.75258 0.56028 0.90884 0.89838 0.80591 0.09121 0.20816 0.22439 1.17441 0.81409 0.75301 0.53888 0.92647 0.87990 0.79925 0.12728 0.08822 0.17099 1.17440 0.81413 0.75318 0.54049 0.92951 0.87505 0.80366 0.11637 0.04895 0.19681 1.17428 0.81428 0.73354 0.68961 0.94133 0.81509 0.91939 0.21194 0.10812 0.19853 1.17428 0.81431 0.73278 0.69422 0.83692 0.92168 0.91936 0.12354 0.19716 0.19301 1.17441 0.81411 0.75285 0.53506 0.83973 0.86417 0.90201 0.17673 0.06920 0.13150 1.17442 0.81412 0.75340 0.53818 0.82043 0.87944 0.90402 0.21318 0.11415 0.02226 1.17442 0.81413 0.75328 0.53456 0.83229 0.87506 0.89672 0.11360 0.15670 0.08621 1.17441 0.81412 0.75361 0.53564 0.81375 0.87264 0.91822 0.14471 0.06749 0.15123 1.17442 0.81416 0.75427 0.54081 0.84216 0.87474 0.88541 0.18626 0.15281 0.01705 1.17442 0.81415 0.75400 0.54432 0.81753 0.88701 0.89809 0.18011 0.16499 0.01390 0.51791 0.25037 0.51172 0.20014 0.51403 0.21959 0.51584 0.24512 0.51986 0.25853 0.43913 0.14011 0.51729 0.22734 0.51059 0.20579 0.50984 0.19899 0.51557 0.22098 0.51614 0.24050 0.51636 0.25814 0.51596 0.25368 0.50980 0.28224 0.51204 0.25390 0.51137 0.23265 0.51001 0.28706 0.51229 0.25603 0.51121 0.22339 0.51667 0.26128 0.51637 0.25959 0.51657 0.26248 0.51636 0.25847 0.51638 0.26113 0.51611 0.25857 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 H H H H H H H H H H H H H H H H H H H H H H H H H -0.492803 -0.225258 -0.089320 0.240375 0.181830 0.186397 0.295318 0.346137 -0.590430 -0.364270 0.423803 -0.535914 -0.380730 -0.355652 -0.406719 -0.379269 -0.408748 -0.438106 -0.272507 -0.252549 -0.606095 -0.607260 -0.259789 -0.233606 -0.236953 -0.245810 -0.242090 -0.248522 0.231722 0.288139 0.266386 0.239033 0.221607 0.420759 0.255373 0.283627 0.291170 0.263454 0.243352 0.225500 0.230366 0.207955 0.234059 0.255978 0.202935 0.231680 0.265401 0.222055 0.224044 0.220949 0.225177 0.222491 0.225325 0.00000 -1.18876143e+00 8.27963623e-01 7.68673234e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0215 2.1045 0.0195 3.6822 -156.6699 -151.3339 -156.6400 -1.8560 4.9031 -8.1571 -1.7886 3.5474 -1.7588 -1.8560 4.9031 -8.1571 -65.2574 13.9376 15.9229 26.6289 5.5528 34.7075 -3.0382 13.1034 10.8451 20.9159 -7298.9874 -3869.2850 -2150.5946 23.0585 131.8494 109.6666 292.0320 324.1053 256.6590 -1706.7220 -1600.8034 -936.1202 -16.1896 44.0007 61.7124 0 -1134.2035496 3.118E-9 1.697E-5 -1.3297985,2.6373861,-1.3075876,-1.3798568,3.6453167,-6.0646131 C01 [X(C26H25N1O1)] -1.1887614 0.8279636 0.0076867 @ -0.000037252 -0.000013534 0.000024342 -0.000012717 -0.000023290 0.000040700 0.000010368 -0.000010860 -0.000019281 -0.000033951 -0.000072823 -0.000010014 -0.000030231 0.000035503 -0.000010631 0.000007717 -0.000017610 -0.000002345 0.000008758 0.000009882 -0.000025117 0.000005821 0.000036203 -0.000018054 0.000022725 -0.000012020 -0.000035991 -0.000000373 0.000021090 -0.000006517 0.000014083 -0.000029257 0.000007508 -0.000010399 0.000034086 0.000000080 -0.000006842 -0.000003160 -0.000002178 0.000010510 -0.000004166 -0.000000569 -0.000012843 -0.000008987 0.000030487 0.000013129 -0.000012165 0.000006840 0.000006232 0.000043661 0.000020581 0.000007681 0.000009783 -0.000004496 0.000008484 -0.000034600 0.000013389 0.000010988 0.000006584 -0.000017172 0.000021514 0.000023895 -0.000020914 0.000036152 -0.000021507 0.000017406 -0.000000923 0.000005975 -0.000019856 -0.000014359 0.000014317 0.000033750 0.000018502 0.000012844 0.000036145 -0.000014660 -0.000015596 -0.000021091 -0.000016369 0.000010343 -0.000014728 -0.000000142 -0.000002188 -0.000024668 0.000007580 -0.000011880 -0.000014715 0.000013978 -0.000017602 0.000012049 0.000008243 0.000011148 0.000001343 0.000003680 -0.000001787 -0.000007794 -0.000021203 -0.000027672 0.000007893 0.000042125 0.000014400 0.000012109 0.000006386 -0.000006507 -0.000003490 -0.000009335 0.000008966 -0.000000554 -0.000001271 0.000014445 0.000005569 0.000002178 0.000006188 -0.000010610 -0.000002225 -0.000001027 -0.000003629 0.000000376 -0.000012858 -0.000000075 0.000011563 -0.000006578 0.000001112 -0.000009129 0.000006417 -0.000003884 -0.000016283 -0.000001598 0.000012532 -0.000018083 -0.000007103 -0.000001632 -0.000018813 0.000003493 -0.000005072 -0.000004714 0.000010517 0.000009792 0.000001513 0.000000022 0.000017460 -0.000005500 0.000007620 -0.000000931 -0.000009940 0.000003506 0.000002672 0.000008836 0.000011239 0.000002854 0.000002009 0.000000187 -0.000004020 0.000004101 0.000018210 -0.000004686 -0.000007676 -0.000004147 -0.000001903 342.28429999999975 AuxInfo=1/0/N:21,22,27,28,23,25,24,26,20,19,18,14,16,15,17,13,12,10,9,11,7,8,6,5,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53ONCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s3;s3;s2s5;s4;s6;s10s11;s6;s7;s8;s7;s8;s11;s13;s18s19;s2;s2;s14;s15;s16;s17;s23s25;s24s26;s9;s9;s10;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000264987 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C26H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.28429999999975 0 1 AuxInfo=1/0/N:21,22,27,28,23,25,24,26,20,19,18,14,16,15,17,13,12,10,9,11,7,8,6,5,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53ONCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s3;s3;s2s5;s4;s6;s10s11;s6;s7;s8;s7;s8;s11;s13;s18s19;s2;s2;s14;s15;s16;s17;s23s25;s24s26;s9;s9;s10;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29762.inp" -scrdir="/scratch/" chk=000264987-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 000264987 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000277 0.000070 0.092378 0.023769 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.717060e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2556.9091974478 330 772 330 98 98 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 53 53 53 1.00e+00 60 F C26H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28429999999975 AuxInfo=1/0/N:21,22,27,28,23,25,24,26,20,19,18,14,16,15,17,13,12,10,9,11,7,8,6,5,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(12,13,14,15)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:53ONCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s3;s3;s2s5;s4;s6;s10s11;s6;s7;s8;s7;s8;s11;s13;s18s19;s2;s2;s14;s15;s16;s17;s23s25;s24s26;s9;s9;s10;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2366588 0.1463096 0.1193405 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= 23871 NPrTT= 121941 LenC2= 20898 LenP2D= 64678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.67D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 317 318 318 319 319 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1133.81463530667 -1133.93239357010 -0.117758263429 -1134.14202799389 -0.209634423790 -1132.60935294300 1.532675050894 -1134.03923500703 -1.429882064027 -1134.18891061549 -0.149675608469 -1134.20223756499 -0.013326949500 -1134.20322515209 -0.000987587095 -1134.20337309326 -0.000147941169 -1134.20339615721 -0.000023063954 -1134.20355429458 -0.000158137365 -1134.20357433921 -0.000020044629 -1134.20356436598 0.000009973223 -1134.20357593167 -0.000011565689 -1134.20357630773 -0.000000376057 -1134.20357631036 -0.000000002627 -1134.20357631061 -0.000000000247 -1134.20357631061 -0.000000000002 -1134.20357631059 0.000000000017 -1134.20357631 19 1.128224423125e+03 -7.750075989503e+03 2.930738792620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 770000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 7.23D+02 1.21D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.38D+02 2.45D+00. 159 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 6.32D-01 5.22D-02. 159 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.74D-04 1.02D-03. 112 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 5.95D-08 2.30D-05. 9 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 6.49D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 3.40D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 760 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.703 1.819 295.924 -14.559 0.368 230.268 631.706 16.954 564.166 -49.379 12.316 462.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14481.200S Mon Mar 5 19:49:29 2018 -18.70954 -14.02494 -9.96007 -9.93238 -9.92538 -9.92274 -9.92187 -9.92114 -9.91738 -9.91688 -9.91053 -9.90927 -9.90910 -9.90847 -9.90623 -9.90466 -9.90279 -9.90195 -9.90131 -9.89985 -9.89872 -9.89858 -9.89409 -9.89377 -9.89370 -9.89222 -9.89016 -9.88392 -0.89097 -0.85499 -0.79692 -0.77215 -0.76143 -0.74945 -0.71479 -0.69915 -0.67157 -0.67014 -0.66702 -0.66073 -0.65807 -0.65224 -0.63324 -0.59610 -0.56447 -0.55815 -0.55178 -0.53850 -0.53460 -0.52481 -0.51596 -0.50023 -0.47285 -0.45973 -0.45842 -0.44726 -0.44415 -0.43665 -0.42996 -0.42005 -0.40845 -0.40258 -0.39656 -0.38903 -0.38754 -0.38365 -0.37694 -0.37036 -0.36752 -0.36562 -0.36270 -0.35963 -0.35691 -0.35489 -0.34820 -0.34256 -0.33836 -0.33460 -0.32929 -0.31295 -0.31234 -0.30429 -0.30020 -0.29629 -0.29243 -0.28919 -0.28483 -0.28200 -0.26085 -0.25413 -0.22549 -0.22230 -0.21867 -0.21123 -0.20497 -0.19706 -0.19041 -0.18647 -0.07613 -0.04417 -0.03810 -0.03372 -0.02567 -0.02030 -0.01581 0.04243 0.06112 0.08693 0.09017 0.09390 0.09615 0.10058 0.10465 0.10924 0.11002 0.11313 0.11983 0.12234 0.12592 0.13195 0.13376 0.13749 0.13930 0.14382 0.14466 0.14741 0.15006 0.15399 0.15792 0.16343 0.17164 0.17279 0.18099 0.18258 0.18692 0.18741 0.19485 0.19710 0.20134 0.20733 0.21167 0.21416 0.22247 0.22579 0.23413 0.23535 0.24151 0.24543 0.24956 0.25706 0.26156 0.26364 0.26776 0.27086 0.27628 0.27832 0.28235 0.28710 0.29263 0.29848 0.30186 0.30370 0.30753 0.30864 0.31508 0.32254 0.32642 0.32926 0.33750 0.33995 0.34286 0.34861 0.35594 0.35769 0.36029 0.36472 0.36932 0.36986 0.37209 0.37415 0.37794 0.38253 0.38901 0.39162 0.39359 0.39691 0.40332 0.40479 0.40967 0.41136 0.41627 0.41748 0.42219 0.42447 0.42893 0.43312 0.44577 0.44817 0.45251 0.45627 0.47001 0.47837 0.48319 0.48748 0.49096 0.49252 0.49747 0.50596 0.50895 0.51717 0.53514 0.54669 0.55831 0.56290 0.57264 0.57951 0.58826 0.59218 0.59615 0.60558 0.61220 0.61849 0.62643 0.63094 0.63343 0.64657 0.64809 0.65326 0.66373 0.67179 0.68135 0.68562 0.69479 0.69868 0.70587 0.71887 0.73369 0.73714 0.74406 0.76313 0.76897 0.79347 0.82100 0.83537 0.84510 0.87254 0.88462 0.88683 0.90641 0.90741 0.92756 0.93643 0.94114 0.94824 0.95174 0.95734 0.96301 0.97102 0.98191 0.99005 1.00226 1.01173 1.01772 1.02365 1.03985 1.05037 1.05813 1.07061 1.07437 1.08782 1.09477 1.11700 1.13029 1.13708 1.14572 1.15125 1.16448 1.17941 1.20046 1.20113 1.21336 1.23871 1.24170 1.26514 1.27047 1.27473 1.28978 1.30761 1.32556 1.33100 1.35764 1.37472 1.39655 1.41650 1.45450 1.45782 1.48110 1.51471 1.53267 1.54997 1.63132 1.89019 22.29958 22.37254 22.40697 22.48640 22.53947 22.56692 22.57142 22.57172 22.57439 22.59046 22.59662 22.60591 22.63979 22.66475 22.66888 22.69202 22.69614 22.69909 22.71039 22.71246 22.75854 22.77481 22.79052 22.79532 22.80497 22.83338 31.53578 41.66372 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 H H H H H H H H H H H H H H H H H H H H H H H H H -0.492808 -0.225422 -0.089609 0.240649 0.181970 0.186347 0.295693 0.345811 -0.590296 -0.364455 0.423861 -0.535886 -0.380663 -0.355883 -0.406526 -0.379234 -0.408724 -0.438130 -0.272540 -0.252562 -0.606072 -0.607329 -0.259786 -0.233662 -0.237045 -0.245764 -0.242026 -0.248460 0.231739 0.288107 0.266341 0.239007 0.221587 0.420841 0.255414 0.283485 0.291212 0.263493 0.243352 0.225506 0.230355 0.207966 0.234070 0.255963 0.202963 0.231719 0.265419 0.222038 0.224063 0.220967 0.225168 0.222463 0.225311 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 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 -0.071968 -0.225422 -0.089609 0.240649 0.181970 0.186347 0.295693 0.345811 -0.070451 -0.098114 0.423861 -0.296879 -0.159076 -0.100469 -0.123041 -0.088021 -0.145231 -0.194778 -0.047033 -0.022207 0.091928 0.092772 -0.037748 -0.009599 -0.016077 -0.020596 -0.019563 -0.023149 0.00000 1.22121452e+00 7.64070791e-01 -1.51608857e-01 3.53702603e+02 1.81903200e+00 2.95924294e+02 -1.45588447e+01 3.68491187e-01 2.30267777e+02 -5.8043 -2.1125 -0.0008 -0.0006 0.0005 7.4145 24.4510 33.4711 44.5689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2949 33.4369 44.5524 55.3143 60.4674 63.5670 79.8641 87.8735 108.7750 137.5618 161.7263 195.2750 225.2930 226.9991 233.2057 237.1491 243.2588 256.0595 264.9663 289.6362 307.0750 342.8152 360.5412 386.5329 402.8509 405.2722 407.6224 435.8664 442.2930 456.7149 474.2019 493.1788 516.5191 525.8642 546.1603 570.3971 580.4747 615.1469 616.8335 619.6481 638.8338 671.0014 689.6693 704.4995 710.9486 728.4695 753.5273 762.8227 763.1044 787.7810 809.4369 823.7056 839.5147 856.6612 859.7246 865.9239 884.3913 900.1947 902.0644 937.5602 941.2260 956.1154 980.8304 984.8391 986.5808 988.0068 989.5012 991.3233 992.4422 996.1411 997.6203 999.5238 1006.5731 1026.7605 1029.2630 1031.6303 1039.4379 1055.0683 1062.7585 1076.6046 1088.0166 1137.4565 1147.1943 1155.6483 1160.5238 1166.8506 1169.1778 1173.3416 1179.2596 1184.5658 1186.0594 1190.1645 1195.9453 1217.3035 1240.3360 1245.5866 1258.0037 1279.6009 1308.0198 1312.5505 1349.4296 1366.3907 1375.7799 1377.8476 1388.5179 1405.6462 1420.3458 1428.2095 1429.7952 1432.7146 1440.2607 1453.6488 1466.3618 1469.2371 1473.9300 1476.4278 1479.0385 1484.8827 1492.3855 1517.4987 1562.0079 1586.0325 1586.7931 1599.7142 1600.0989 1604.4024 1610.0646 1629.1860 2413.3455 2925.5305 2934.4009 2986.6385 3044.8358 3052.2385 3054.1544 3094.2844 3106.5368 3116.0368 3118.1552 3121.6632 3123.8597 3126.5765 3129.0505 3132.5266 3136.6214 3143.4905 3149.9785 3152.2992 3156.9586 3161.3171 3165.9095 3173.0197 3177.4107 4.0589 4.8899 4.5674 4.1492 4.1300 4.3861 4.2968 2.6349 3.5546 4.6063 3.7391 4.5045 2.4090 3.6589 2.1796 2.4429 1.3666 3.3114 3.5978 4.3105 3.7850 3.8353 4.5024 2.6850 2.7907 2.8453 2.8650 2.8065 3.0356 4.2972 3.4748 4.4343 4.7885 4.0655 3.6407 4.5248 4.9235 6.3176 6.3799 5.1560 6.0131 5.8539 3.9276 1.8360 1.8321 3.9618 1.4004 1.8377 2.1756 3.5360 3.9374 1.9897 1.9770 3.4979 1.2796 1.2466 2.0551 2.6399 3.2336 1.6471 1.6424 1.3778 1.4274 1.3979 1.5481 5.2945 4.7611 1.6066 2.6802 2.0321 1.4377 1.6528 2.4752 2.2009 2.0961 1.7031 2.0509 2.2111 1.4230 1.6038 1.6402 1.3070 1.4489 1.6989 1.8379 1.1577 1.1103 1.6787 1.2746 1.4862 1.3645 1.4078 2.0106 2.0663 2.0139 2.1452 1.6636 1.5460 1.3465 1.3417 2.0732 1.5984 8.1877 8.8887 4.6131 2.7660 1.1442 3.5456 2.2142 2.1938 1.1890 2.0495 1.0452 1.0681 2.1810 2.1725 1.0582 1.0578 1.1930 2.7311 7.3094 3.8216 5.1986 1.6727 3.6717 5.9419 4.4548 6.4516 1.0841 1.0475 1.0481 1.0637 1.0847 1.0890 1.0902 1.1018 1.1010 1.0850 1.0844 1.0863 1.0874 1.0895 1.0888 1.0888 1.0928 1.0934 1.0948 1.0940 1.0990 1.1006 1.0989 1.0933 1.0946 0.0014 0.0032 0.0053 0.0075 0.0089 0.0104 0.0161 0.0120 0.0248 0.0514 0.0576 0.1012 0.0720 0.1111 0.0698 0.0809 0.0476 0.1279 0.1488 0.2130 0.2103 0.2656 0.3448 0.2364 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0.6505 0.4900 2.4916 0.3576 0.4390 3.1202 1.8968 1.9567 1.5032 6.5830 4.4294 1.6259 0.4751 1.5512 11.9673 18.3388 2.8244 8.9094 1.4890 2.4052 9.5181 3.1179 2.0643 20.2521 0.3333 0.1489 5.8175 5.0716 7.2430 2.8744 46.2068 54.4254 6.5967 43.0234 50.2356 62.7515 25.6272 0.8306 25.5551 42.8426 1.6308 1.1961 0.4383 13.6778 27.0579 5.5679 4.3793 1.1938 0.7216 3.0628 1.6446 6.3575 3.6345 0.6610 1.3691 50.0198 14.3706 5.1627 6.9466 8.2542 6.9966 17.0868 2.1698 8.2588 11.9194 7.8094 1.4656 3.8860 46.5943 6.0803 4.3761 8.6798 6.7839 0.3441 9.9795 12.1019 16.0446 17.5405 1.5345 0.6380 6.4657 3.4681 4.9907 9.2197 12.3615 0.9071 2.1122 21.3854 1.0759 0.7327 1.2626 1.8009 1.0846 5.1284 0.4556 8.2947 13.6309 5.8711 0.5274 12.3106 2.5110 24.5854 18.7039 19.2019 16.2368 4.2808 28.9833 0.8596 13.0274 5.6832 34.8381 28.1300 7.7662 4.2571 1.2965 1679.8543 38.9836 65.6040 33.1112 19.4789 10.2164 17.1005 16.9927 22.1795 4.2801 0.4542 0.7724 3.1277 8.2811 15.0611 9.4544 25.8172 33.5625 17.8823 36.5562 30.4270 32.5190 34.8254 6.6256 11.1265 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.03 0.03 0.00 -0.01 -0.01 0.01 -0.02 0.03 0.02 -0.02 0.03 0.01 0.00 -0.01 0.01 0.01 -0.03 0.00 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.01 0.04 -0.03 0.11 0.02 -0.01 0.04 0.04 -0.03 0.11 -0.01 0.03 -0.11 0.15 -0.10 -0.05 0.00 -0.02 0.05 -0.18 0.11 0.01 0.01 0.00 0.03 0.02 0.00 0.02 -0.01 0.04 -0.13 0.01 0.02 -0.06 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.12 -0.08 -0.09 -0.01 -0.02 0.06 -0.21 0.14 -0.02 0.00 0.01 0.04 -0.06 0.05 -0.07 -0.01 0.00 0.05 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.05 -0.04 0.16 0.05 -0.04 0.17 -0.02 0.04 -0.17 0.01 -0.02 0.02 0.29 -0.20 -0.07 0.00 -0.04 0.05 -0.28 0.18 0.04 0.02 0.02 0.03 0.03 -0.01 0.07 -0.02 0.06 -0.20 0.01 0.03 -0.08 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.00 -0.04 0.03 0.00 -0.02 0.01 0.00 -0.02 0.24 -0.16 -0.13 -0.01 -0.03 0.06 -0.36 0.24 -0.01 0.00 0.02 0.04 -0.09 0.07 -0.10 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