Gaussian 09 GINC-KIMIK2080 CBGUSER 000034842 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.23809999999986 0 1 AuxInfo=1/0/N:22,23,20,21,18,19,10,16,17,14,15,8,9,13,5,3,4,11,12,6,7,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3/rA:51NNCCCC3C3CCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;;s8;s5;s6s8;s7s9;s2s10;s6;s7;s11;s12;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s10;s10;s8;s8;s9;s9;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16269.inp" -scrdir="/scratch/" chk=000034842.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000034842 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 14 14 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 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 3 4 5 13 22 23 6 24 25 7 26 27 10 28 29 11 14 12 15 9 11 32 33 12 34 35 13 30 31 16 17 36 37 18 38 19 39 20 40 21 41 20 42 21 43 44 45 46 47 48 49 50 51 1.4748 1.4686 1.4606 1.4578 1.4641 1.4641 1.5179 1.0949 1.0955 1.5141 1.0941 1.0999 1.5298 1.0951 1.0967 1.4116 1.4098 1.4086 1.4093 1.5323 1.5139 1.0996 1.0958 1.5124 1.099 1.0956 1.5302 1.0964 1.0942 1.4099 1.4086 1.0976 1.0983 1.394 1.0862 1.3936 1.0883 1.3934 1.0881 1.3941 1.088 1.3873 1.0858 1.3883 1.0858 1.0858 1.0859 1.0957 1.0961 1.0958 1.0942 1.097 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 3 3 4 13 13 22 1 1 1 6 6 24 1 1 1 7 7 26 1 1 1 10 10 28 3 3 11 4 4 12 9 9 9 11 11 32 8 8 8 12 12 34 5 5 5 13 13 30 6 6 8 7 7 9 2 2 2 10 10 36 6 6 18 7 7 19 11 11 20 12 12 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 2 46 46 47 2 2 2 49 49 50 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 23 23 23 4 5 5 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 11 14 14 12 15 15 11 32 33 32 33 33 12 34 35 34 35 35 13 30 31 30 31 31 8 16 16 9 17 17 10 36 37 36 37 37 18 38 38 19 39 39 20 40 40 21 41 41 20 42 42 21 43 43 18 44 44 19 45 45 46 47 48 47 48 48 49 50 51 50 51 51 115.0947 113.4488 111.0941 110.6204 110.6274 110.2756 117.2729 107.6405 111.93 109.4508 108.5902 100.6426 113.1377 111.5056 109.6787 112.4293 105.5085 103.9626 110.189 112.5039 108.6264 111.5178 107.8735 105.897 123.4057 118.0089 118.5851 123.2769 117.7048 119.0083 113.6768 107.7898 112.7747 107.5743 110.6991 103.65 112.5912 108.1422 112.7913 107.8579 110.8419 104.1059 112.9589 110.9661 111.0823 111.7508 104.5502 105.07 123.7972 118.9791 117.221 123.2461 118.9021 117.8349 111.9819 109.6016 111.0024 108.4845 108.7286 106.8784 121.5404 120.6432 117.8158 121.2486 120.0481 118.7032 121.3849 120.1533 118.4596 121.2784 120.1787 118.5426 119.7584 120.0586 120.1829 119.7508 120.073 120.1758 119.7054 120.0852 120.2068 119.8101 120.041 120.1487 110.5399 112.2022 110.5944 108.372 106.5454 108.3868 112.2412 110.2124 112.3957 104.866 109.1717 107.585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 22 22 22 23 23 23 13 13 13 23 23 23 13 13 13 22 22 22 1 1 24 24 25 25 1 1 26 26 27 27 1 1 1 28 28 28 29 29 29 3 3 14 14 3 3 11 11 4 4 15 15 4 4 12 12 11 11 11 32 32 32 33 33 33 9 9 32 32 33 33 8 8 34 34 35 35 5 5 5 30 30 30 31 31 31 6 6 8 8 7 7 9 9 6 6 38 38 7 7 39 39 11 11 40 40 12 12 41 41 14 14 42 42 15 15 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 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 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 13 13 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 6 24 25 6 24 25 7 26 27 7 26 27 10 28 29 10 28 29 10 36 37 10 36 37 46 47 48 46 47 48 49 50 51 49 50 51 11 14 11 14 11 14 12 15 12 15 12 15 13 30 31 13 30 31 13 30 31 8 16 8 16 18 38 18 38 9 17 9 17 19 39 19 39 12 34 35 12 34 35 12 34 35 6 16 6 16 6 16 7 17 7 17 7 17 2 36 37 2 36 37 2 36 37 20 40 20 40 21 41 21 41 20 42 20 42 21 43 21 43 18 44 18 44 19 45 19 45 16 44 16 44 17 45 17 45 59.8418 -64.0118 -173.7022 -69.6764 166.4701 56.7796 68.5635 -59.3403 -173.9443 -160.7726 71.3236 -43.2804 -61.7504 63.374 -179.7211 166.7346 -68.141 48.7639 179.1194 -60.4373 57.3927 56.6221 177.0654 -65.1046 58.8326 -62.2624 176.5854 -178.465 60.4401 -60.7121 -70.8336 172.6837 52.6883 166.4681 49.9853 -70.01 -98.3594 81.8506 24.5727 -155.2172 133.564 -46.226 -104.9888 73.8493 22.4323 -158.7296 135.1031 -46.0588 -179.3051 -52.9126 63.583 55.0097 -178.5978 -62.1021 -60.8714 65.5211 -177.9832 -2.9673 177.6462 176.8215 -2.565 -178.1867 2.102 2.013 -177.6983 0.034 178.5032 -178.7897 -0.3205 -178.9337 0.9103 -0.0444 179.7996 -109.666 131.2656 16.6919 131.1939 12.1255 -102.4483 17.3959 -101.6725 143.7537 87.3811 -93.2225 -153.3558 26.0406 -40.7555 138.6409 84.4552 -94.0293 -156.3107 25.2047 -42.9429 138.5726 60.7743 -60.3167 -176.2031 -65.1987 173.7104 57.8239 -178.3249 60.5841 -55.3023 1.504 -179.0495 -177.9226 1.5239 0.4848 -179.298 179.0371 -0.7457 -0.2989 179.6341 179.4203 -0.6467 0.2589 -179.9924 -179.5871 0.1615 0.2231 179.6307 -179.2325 0.1751 -0.2748 179.911 179.5114 -0.3027 -0.8339 179.7593 179.2332 -0.1737 -0.0995 179.7144 -179.8479 -0.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 16541 LenP2D= 51457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.61D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00350 0.00461 0.00718 0.00829 0.00844 0.00894 0.01011 0.01092 0.01152 0.01270 0.01317 0.01538 0.01623 0.01906 0.02052 0.02053 0.02065 0.02070 0.02072 0.02116 0.02186 0.02191 0.02195 0.02205 0.02216 0.02224 0.02240 0.02519 0.02646 0.03636 0.03900 0.04167 0.04679 0.04823 0.04975 0.05149 0.05355 0.05527 0.05710 0.06304 0.06503 0.06662 0.07058 0.07083 0.07479 0.07500 0.08019 0.08222 0.08493 0.08762 0.09221 0.09562 0.09697 0.09839 0.09952 0.10355 0.10403 0.12080 0.12941 0.13019 0.13248 0.14142 0.15057 0.15809 0.15990 0.15994 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16007 0.16014 0.16020 0.16042 0.16094 0.17750 0.18532 0.18985 0.21282 0.21788 0.22000 0.22005 0.22209 0.22509 0.22646 0.22970 0.23619 0.24499 0.24793 0.24888 0.25805 0.26656 0.29439 0.29837 0.30450 0.30817 0.30912 0.31213 0.33476 0.33716 0.33770 0.33854 0.33869 0.33943 0.34011 0.34044 0.34105 0.34113 0.34135 0.34150 0.34163 0.34169 0.34181 0.34264 0.34301 0.34325 0.34399 0.34632 0.34995 0.35019 0.35038 0.35139 0.35239 0.35297 0.35301 0.35305 0.35601 0.36464 0.36569 0.36616 0.37676 0.39440 0.39780 0.41035 0.41078 0.41775 0.43831 0.44174 0.45690 0.45710 0.46004 0.47039 0.47223 0.48250 RFO step: Lambda=-1.19057574D-07. 1 2 0.00122128 0.00000084 0.00000043 0.00000018 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 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 A95 A96 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 2.83015 2.81828 2.80446 2.80464 2.79099 2.79084 2.90000 2.08631 2.08735 2.88067 2.10450 2.09100 2.91437 2.11299 2.09010 2.70424 2.68802 2.69288 2.68181 2.98372 2.88805 2.08994 2.08841 2.88029 2.08963 2.08806 2.91971 2.09067 2.09458 2.68715 2.68788 2.09445 2.12106 2.66491 2.07249 2.66374 2.07193 2.66576 2.07428 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-0.00016 0.00038 0.00029 0.00025 0.00015 -0.00023 -0.00037 -0.00011 -0.00024 0.00010 -0.00001 -0.00016 0.00004 -0.00007 -0.00022 -0.00002 -0.00013 -0.00028 0.00034 0.00049 0.00049 0.00064 0.00033 0.00048 -0.00064 -0.00054 -0.00035 -0.00026 -0.00062 -0.00053 0.00029 0.00039 0.00027 0.00045 0.00056 0.00043 0.00032 0.00042 0.00030 -0.00004 0.00002 -0.00018 -0.00012 -0.00006 -0.00008 -0.00016 -0.00018 0.00005 0.00000 0.00012 0.00007 -0.00004 -0.00002 0.00010 0.00012 0.00000 0.00001 -0.00005 -0.00004 -0.00008 -0.00005 -0.00006 -0.00003 0.00000 -0.00001 0.00005 0.00004 0.00013 0.00010 0.00011 0.00008 2.83005 2.81821 2.80481 2.80464 2.79109 2.79089 2.90004 2.08628 2.08735 2.88078 2.10461 2.09095 2.91426 2.11305 2.09005 2.70429 2.68798 2.69293 2.68179 2.98339 2.88818 2.08991 2.08847 2.88047 2.08962 2.08814 2.91979 2.09071 2.09449 2.68711 2.68780 2.09449 2.12112 2.66489 2.07250 2.66378 2.07194 2.66576 2.07429 2.66523 2.07391 2.67009 2.07095 2.67344 2.07089 2.07092 2.07121 2.08779 2.11771 2.08818 2.08477 2.08754 2.11827 1.97846 2.02726 1.96453 1.95180 1.97469 1.94996 2.00990 1.86132 1.87167 1.93625 1.91262 1.86550 1.95406 1.95654 1.85458 1.93691 1.89672 1.85968 1.97524 1.97298 1.87661 1.90927 1.86823 1.85418 2.15072 2.06219 2.06964 2.14881 2.05325 2.08112 2.02773 1.87761 1.89206 1.87154 1.93642 1.84936 1.98497 1.88381 1.89919 1.88529 1.95061 1.85422 1.95346 1.89680 1.94491 1.93951 1.87190 1.85510 2.16352 2.07034 2.04824 2.14883 2.06986 2.06379 1.98467 1.87151 1.94205 1.89781 1.89962 1.86371 2.13099 2.07180 2.08023 2.12297 2.06363 2.09651 2.13041 2.07092 2.08167 2.12456 2.07319 2.08544 2.08167 2.09904 2.10243 2.08223 2.10004 2.10090 2.08234 2.09755 2.10300 2.08556 2.09670 2.10092 1.91500 1.97995 1.91484 1.88432 1.88509 1.88201 1.92808 1.90984 1.97276 1.87994 1.88486 1.88561 1.12712 -1.02906 -3.02253 -1.18819 2.93881 0.94535 1.15804 -1.03190 -3.05687 -2.77992 1.31333 -0.71165 -1.10869 1.07420 3.11504 2.85282 -1.24747 0.79337 -2.89798 -0.79949 1.23264 1.16486 -3.01983 -0.98770 0.99745 -1.11149 3.06582 -3.05213 1.12211 -0.98376 -1.05679 -3.12369 1.05737 3.00509 0.93819 -1.16394 -1.70320 1.39953 0.41278 -2.76767 2.46860 -0.71185 -1.91265 1.22490 0.28803 -2.85760 2.32743 -0.81821 -2.94867 -0.80007 1.23841 1.11762 -3.01695 -0.97848 -0.88435 1.26426 -2.98045 -0.13228 3.06088 3.04832 -0.04170 -3.06492 0.09669 0.03966 -3.08192 0.04942 -3.13344 -3.08807 0.01226 3.13667 -0.01831 -0.00881 3.11940 -1.82720 2.36455 0.35943 2.35925 0.26781 -1.73731 0.36663 -1.72481 2.55325 1.53367 -1.65889 -2.64952 0.44111 -0.63754 2.45309 1.40380 -1.69667 -2.78879 0.39393 -0.75516 2.42756 1.04508 -1.03850 -3.06256 -1.07916 3.12044 1.09638 -3.09984 1.09976 -0.92429 0.01188 3.13279 -3.08156 0.03936 -0.00689 3.13390 3.09547 -0.04693 -0.00602 -3.13832 3.11547 -0.01684 -0.00049 -3.13749 -3.12845 0.01773 0.02197 3.13741 -3.09882 0.01662 -0.00235 3.13593 3.14005 -0.00486 -0.02484 -3.14020 3.10745 -0.00791 0.00606 -3.13221 -3.14012 0.00479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000013 0.005320 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.993023e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 3 4 5 13 22 23 6 24 25 7 26 27 10 28 29 11 14 12 15 9 11 32 33 12 34 35 13 30 31 16 17 36 37 18 38 19 39 20 40 21 41 20 42 21 43 44 45 46 47 48 49 50 51 1.4977 1.4914 1.4841 1.4842 1.4769 1.4769 1.5346 1.104 1.1046 1.5244 1.1137 1.1065 1.5422 1.1181 1.106 1.431 1.4224 1.425 1.4192 1.5789 1.5283 1.1059 1.1051 1.5242 1.1058 1.105 1.545 1.1063 1.1084 1.422 1.4224 1.1083 1.1224 1.4102 1.0967 1.4096 1.0964 1.4107 1.0977 1.4104 1.0975 1.4129 1.0959 1.4147 1.0959 1.0959 1.096 1.1048 1.1206 1.105 1.1032 1.1047 1.1209 -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 = -0.0001|-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 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 A95 A96 3 3 4 13 13 22 1 1 1 6 6 24 1 1 1 7 7 26 1 1 1 10 10 28 3 3 11 4 4 12 9 9 9 11 11 32 8 8 8 12 12 34 5 5 5 13 13 30 6 6 8 7 7 9 2 2 2 10 10 36 6 6 18 7 7 19 11 11 20 12 12 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 2 46 46 47 2 2 2 49 49 50 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 23 23 23 4 5 5 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 11 14 14 12 15 15 11 32 33 32 33 33 12 34 35 34 35 35 13 30 31 30 31 31 8 16 16 9 17 17 10 36 37 36 37 37 18 38 38 19 39 39 20 40 40 21 41 41 20 42 42 21 43 43 18 44 44 19 45 45 46 47 48 47 48 48 49 50 51 50 51 51 113.3618 116.1493 112.5624 111.8221 113.1367 111.7172 115.1705 106.6506 107.2458 110.9387 109.5827 106.8622 111.9592 112.0966 106.2582 110.9873 108.6727 106.5481 113.1674 113.0472 107.5334 109.3918 107.0341 106.2356 123.2268 118.153 118.5843 123.1143 117.643 119.2423 116.1776 107.572 108.4026 107.2345 110.9579 105.9622 113.7241 107.9215 108.8086 108.0243 111.7805 106.2403 111.9439 108.6724 111.4288 111.1315 107.2439 106.2845 123.9617 118.62 117.3554 123.1236 118.5931 118.2427 113.7244 107.2283 111.2699 108.7377 108.8342 106.7789 122.0951 118.7083 119.1868 121.635 118.2393 120.1213 122.0628 118.6596 119.267 121.7265 118.7878 119.4857 119.2704 120.2658 120.4615 119.304 120.323 120.3725 119.3112 120.1785 120.4932 119.4954 120.1318 120.3725 109.7238 113.4433 109.7162 107.9664 107.9995 107.8293 110.4774 109.4329 113.0338 107.6961 107.9957 108.0351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 22 22 22 23 23 23 13 13 13 23 23 23 13 13 13 22 22 22 1 1 24 24 25 25 1 1 26 26 27 27 1 1 1 28 28 28 29 29 29 3 3 14 14 3 3 11 11 4 4 15 15 4 4 12 12 11 11 11 32 32 32 33 33 33 9 9 32 32 33 33 8 8 34 34 35 35 5 5 5 30 30 30 31 31 31 6 6 8 8 7 7 9 9 6 6 38 38 7 7 39 39 11 11 40 40 12 12 41 41 14 14 42 42 15 15 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 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 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 13 13 13 13 13 13 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 6 24 25 6 24 25 7 26 27 7 26 27 10 28 29 10 28 29 10 36 37 10 36 37 46 47 48 46 47 48 49 50 51 49 50 51 11 14 11 14 11 14 12 15 12 15 12 15 13 30 31 13 30 31 13 30 31 8 16 8 16 18 38 18 38 9 17 9 17 19 39 19 39 12 34 35 12 34 35 12 34 35 6 16 6 16 6 16 7 17 7 17 7 17 2 36 37 2 36 37 2 36 37 20 40 20 40 21 41 21 41 20 42 20 42 21 43 21 43 18 44 18 44 19 45 19 45 16 44 16 44 17 45 17 64.5937 -58.9581 -173.1541 -68.0688 168.3794 54.1834 66.3351 -59.1495 -175.1642 -159.2919 75.2235 -40.7912 -63.4977 61.5695 178.5096 163.4746 -71.4582 45.4819 -166.0743 -45.8324 70.5938 66.7295 -173.0286 -56.6023 57.1972 -63.6423 175.6995 -174.8452 64.3153 -56.3429 -60.5935 -179.0063 60.5464 172.1552 53.7423 -66.7049 -97.5895 80.1987 23.6622 -158.5497 141.4222 -40.7897 -109.5632 70.1975 16.5289 -163.7104 133.3783 -46.8609 -168.8778 -45.7563 71.0261 64.1042 -172.7743 -55.992 -50.5945 72.5269 -170.6907 -7.5783 175.3851 174.6426 -2.3941 -175.6153 5.5354 2.2777 -176.5716 2.8094 -179.5494 -176.9477 0.6935 179.7312 -1.028 -0.4985 178.7423 -104.6963 135.4792 20.6029 135.1728 15.3483 -99.528 21.0074 -98.8171 146.3066 87.8535 -95.0753 -151.834 25.2372 -36.5473 140.5239 80.4682 -97.1807 -159.7655 22.5856 -43.2317 139.1194 59.8626 -59.5243 -175.487 -61.8571 178.756 62.7934 -177.6256 62.9875 -52.9752 0.6825 179.4949 -176.5504 2.2621 -0.3912 179.5638 177.3663 -2.6786 -0.3477 -179.8128 178.4962 -0.9689 -0.0258 -179.764 -179.2525 1.0093 1.259 179.7602 -177.5464 0.9548 -0.1299 179.6782 179.9153 -0.2765 -1.4228 -179.9191 178.0413 -0.4551 0.3396 -179.4681 -179.9223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23809999999986 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 0.8184 0.4612 -0.3231 0.9934 -122.7042 -133.2465 -142.9849 -3.2203 -1.4118 3.7864 10.2743 -0.2680 -10.0064 -3.2203 -1.4118 3.7864 -41.0967 4.4929 -1.6021 -11.4237 4.8589 -11.3740 -12.8175 4.1981 11.3369 -12.6871 -7054.5864 -4025.1806 -508.1448 19.5571 57.9197 106.1305 117.2211 -6.5001 -21.7147 -1857.4985 -1383.4155 -856.2872 41.8665 32.3270 7.3363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:22,23,20,21,18,19,10,16,17,14,15,8,9,13,5,3,4,11,12,6,7,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3/rA:51NNCCCC3C3CCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;;s8;s5;s6s8;s7s9;s2s10;s6;s7;s11;s12;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s10;s10;s8;s8;s9;s9;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2932269 0.1784012 0.1178397 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= 276 277 277 277 277 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 18915 NPrTT= 94962 LenC2= 16464 LenP2D= 51064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.75D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -924.803515092170 -924.951530346771 -0.148015254601 -925.197495700721 -0.245965353951 -925.198133098556 -0.000637397834 -925.203656402639 -0.005523304083 -925.203784565748 -0.000128163109 -925.203830196359 -0.000045630612 -925.203851540685 -0.000021344325 -925.203861406586 -0.000009865901 -925.203859425491 0.000001981094 -925.203861977286 -0.000002551795 -925.203862026515 -0.000000049229 -925.203862028177 -0.000000001662 -925.203862028296 -0.000000000118 -925.203862028312 -0.000000000017 -925.203862028340 -0.000000000027 -925.203862028 16 9.215601358812e+02 -5.996760358219e+03 2.226044226678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 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. 3.22003030e-01 1.81446601e-01 -1.27107562e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 7 7 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 1 1 1 0.003752559 -0.004919679 -0.003403402 0.001745510 -0.005079007 0.008528193 -0.019196003 -0.000923702 -0.012472673 -0.008296556 -0.007714104 0.004709885 0.008027698 -0.011486973 -0.008457393 0.007382225 -0.002906753 -0.002610963 0.005672065 0.002166748 -0.001297835 0.001681133 0.016939354 -0.006245884 -0.009726575 -0.013810497 0.006851409 0.007781230 0.010937828 -0.000636980 -0.008018123 0.001039809 0.000289104 -0.005152699 0.004356795 0.003452370 -0.012785413 0.001361498 0.002832769 0.004374649 -0.001245002 0.000393520 0.006173903 -0.000551754 0.001442811 -0.004689401 0.000291840 0.000604814 -0.004796196 0.002195261 -0.000200829 0.014612070 0.003883974 -0.000787013 0.007745838 -0.012794883 -0.002213771 -0.007275346 0.011254128 0.007100652 -0.014468195 -0.001042137 -0.004341625 -0.001631911 0.001223836 0.011340969 -0.001884752 -0.010477972 0.011420598 -0.009487211 -0.004606789 0.002436602 0.011283346 -0.002454874 0.001700543 -0.006111616 0.011871345 0.005464181 0.009293109 -0.002616384 -0.001396752 0.004184737 0.012365168 0.005424477 0.001246651 -0.004370596 0.003759490 -0.002086487 -0.005268658 0.000376615 -0.004368021 0.006258607 -0.005025684 -0.002477851 0.004688482 0.000204596 0.000934778 -0.008502942 -0.001774275 -0.005262616 -0.000747865 0.000557562 0.006825164 0.004817433 0.001361972 0.001980420 0.005326907 0.004869033 0.008895553 0.000528165 -0.013284551 0.005018801 -0.004438622 -0.003351228 0.006288587 0.000175452 0.000757916 -0.006701948 0.000071199 0.000129248 -0.004620144 0.004723218 0.001126734 0.005692846 0.004260161 0.000307027 0.000745355 -0.006853812 -0.001443001 -0.001177137 0.006467973 0.002774043 -0.005967359 -0.003393125 -0.001950455 -0.000537899 0.006484177 0.001072125 0.010758648 -0.000015552 -0.010892872 0.001287599 -0.005240565 0.002998526 -0.006303683 0.001597612 -0.002698046 0.004703009 -0.001843440 0.004253203 0.004935659 -0.001981282 -0.014055756 0.019196003 0.006362285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.221670867784 -925.221695488152 -0.000024620368 -925.221695368259 0.000000119894 -925.221695642537 -0.000000274279 -925.221695649566 -0.000000007029 -925.221695655026 -0.000000005460 -925.221695655064 -0.000000000038 -925.221695655076 -0.000000000012 -925.221695655 8 9.202396597603e+02 -5.947546637847e+03 2.202287671225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 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 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 -13.985980 -13.981639 -9.916173 -9.911765 -9.911550 -9.908930 -9.907551 -9.906525 -9.906072 -9.903641 -9.902766 -9.902311 -9.900382 -9.899782 -9.898251 -9.897794 -9.897773 -9.897541 -9.896962 -9.896557 -9.895586 -9.893459 -9.887329 -0.832813 -0.827282 -0.772267 -0.770918 -0.715148 -0.698288 -0.690675 -0.678010 -0.670226 -0.637602 -0.632643 -0.620194 -0.614728 -0.573290 -0.569356 -0.539605 -0.531365 -0.529230 -0.507100 -0.499866 -0.490418 -0.448373 -0.440087 -0.432863 -0.431576 -0.422765 -0.415840 -0.407813 -0.399033 -0.397657 -0.390641 -0.384852 -0.372544 -0.370248 -0.366055 -0.359027 -0.356365 -0.352319 -0.349999 -0.341564 -0.328476 -0.326488 -0.322419 -0.320341 -0.319051 -0.311932 -0.307326 -0.303808 -0.299884 -0.295718 -0.289259 -0.283608 -0.280798 -0.278331 -0.274080 -0.218443 -0.216755 -0.210958 -0.205549 -0.157728 -0.153763 -0.036371 -0.033783 -0.031101 -0.025546 0.070207 0.082777 0.086834 0.088514 0.096138 0.096791 0.099387 0.105722 0.107320 0.114050 0.117843 0.118205 0.125312 0.130236 0.132109 0.136853 0.139780 0.141072 0.142707 0.147217 0.149473 0.152682 0.155987 0.160137 0.164424 0.167176 0.171707 0.178986 0.181915 0.185867 0.193635 0.196221 0.198501 0.203778 0.209588 0.213020 0.221445 0.223652 0.233222 0.234220 0.239548 0.241710 0.242567 0.244738 0.251423 0.259744 0.261793 0.264172 0.273301 0.275726 0.287745 0.297838 0.298686 0.301946 0.303356 0.322720 0.325020 0.333551 0.341475 0.344179 0.345214 0.351152 0.352945 0.359880 0.361608 0.364599 0.367359 0.373654 0.376513 0.377061 0.378022 0.381534 0.383249 0.387275 0.391846 0.400000 0.402217 0.404073 0.407849 0.411938 0.419762 0.425905 0.428740 0.431923 0.436843 0.443887 0.444169 0.455013 0.461572 0.470744 0.475741 0.484742 0.489578 0.498651 0.514092 0.526882 0.530246 0.540132 0.551096 0.555538 0.571568 0.590327 0.603374 0.607407 0.610747 0.629763 0.632359 0.643804 0.662616 0.675561 0.680292 0.686841 0.694871 0.702499 0.729311 0.744195 0.752229 0.783988 0.794290 0.803217 0.809910 0.832573 0.850313 0.870723 0.889818 0.901877 0.920128 0.921831 0.933726 0.936250 0.941048 0.961830 0.973186 0.981393 0.985542 0.998485 1.001452 1.012646 1.024120 1.035108 1.043819 1.046824 1.061543 1.066752 1.077502 1.089912 1.098673 1.110708 1.127437 1.136559 1.137137 1.145136 1.150892 1.164173 1.172055 1.194273 1.222795 1.227388 1.253601 1.257223 1.261140 1.268411 1.288590 1.293012 1.317407 1.339077 1.371185 1.392562 1.418105 1.450448 1.476978 1.500688 1.509124 1.538643 1.638841 22.327765 22.358273 22.514397 22.546156 22.556101 22.569638 22.583964 22.596538 22.598167 22.620710 22.645012 22.657663 22.668194 22.683584 22.694193 22.697374 22.705098 22.720541 22.727023 22.801238 22.810634 31.524205 31.569694 22.050295 22.048909 15.958800 15.956581 15.956799 15.955268 15.957792 15.955026 15.957799 15.954646 15.957940 15.954190 15.955613 15.955698 15.955835 15.953251 15.955544 15.956891 15.956660 15.955805 15.954681 15.954333 15.956823 1.715483 1.712951 1.492572 1.482387 1.432300 1.437705 1.546193 1.574101 1.606577 1.574833 1.418227 1.536375 1.531776 1.466733 1.496395 1.448651 1.421575 1.439785 1.397917 1.458307 1.381294 1.012826 1.045784 1.070057 1.095049 1.153265 1.132614 1.172119 1.292160 1.150477 1.255586 1.282716 1.254092 1.221317 1.164918 1.242536 1.184817 1.130997 1.193543 1.040843 1.221670 1.193504 1.228891 1.254570 1.208307 1.257300 1.365649 1.124547 1.106643 1.340504 1.329973 1.218967 1.350435 1.425158 1.459644 1.170767 1.178081 1.218192 1.233071 1.655166 1.735760 1.404534 1.459592 1.398773 1.442536 1.118309 1.315588 1.448604 1.340207 1.235344 1.165763 1.173948 1.259937 1.296286 1.186393 1.256605 1.202807 1.154207 1.123300 1.215572 1.165686 1.243973 1.189516 1.130983 1.323205 1.312021 1.098249 1.138638 1.377393 1.267186 1.255453 1.230826 1.223635 1.271787 1.402672 1.207641 1.330836 1.245943 1.336634 1.277115 1.316491 1.262519 1.406845 1.383498 1.359425 1.285376 1.240937 1.270811 1.496634 1.305723 1.412200 1.307483 1.266602 1.152308 1.284559 1.321087 1.543934 1.281433 1.501377 1.553890 1.603367 1.680204 1.594663 1.723274 1.581229 1.737581 1.795722 2.120328 1.655415 1.935875 1.959397 1.854238 1.622157 2.077424 1.922170 2.061609 1.956232 1.973425 2.156393 2.057154 1.723988 2.003299 1.864739 1.733349 2.058208 1.760605 1.842359 1.685784 1.936863 1.869353 1.970664 2.482721 1.812840 1.706628 2.137851 2.410991 1.995253 2.078146 2.086476 2.125287 1.834964 1.993108 2.023662 2.026256 1.794692 1.857679 1.914946 1.897620 2.023067 2.052431 2.659269 3.274480 2.873683 2.210568 2.175149 2.322437 2.057241 2.013791 2.464940 2.353090 2.359129 2.369331 2.374533 2.399137 2.291320 2.493422 2.691078 2.505382 2.532328 2.624222 2.770305 2.948869 2.828911 2.945008 2.947934 2.885305 2.909584 2.770482 2.851498 2.800473 2.890000 2.770597 2.953743 2.859654 2.840538 2.787776 2.815318 2.948395 2.827624 2.714035 2.725026 2.705516 2.653810 2.770941 2.616303 2.640854 2.719633 2.690922 2.635243 2.877773 2.607390 2.688655 2.949631 2.884043 2.673827 2.782850 2.765656 2.886499 2.794266 3.040411 2.967796 2.859022 2.753520 2.843788 3.102556 2.864554 3.573685 3.059525 3.032211 3.988009 57.410687 57.407573 57.394353 57.410159 57.410240 57.408086 57.404347 57.403259 57.398265 57.398276 57.409404 57.397371 57.400153 57.383459 57.392015 57.390967 57.384045 57.395613 57.403087 57.386990 57.384601 80.073215 80.071030 9.202396597603D+02 PT6108.300S Mon May 8 16:53:44 2017 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 1 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.15936 0.83085 0.83133 0.73934 0.91100 1.12327 0.99526 0.02372 0.29443 0.11421 1.15938 0.83090 0.83624 0.72354 0.99910 0.90064 1.12326 0.15734 0.03646 0.28631 1.17419 0.81408 0.71939 0.75875 0.95693 0.84754 0.87832 0.22636 0.10472 0.14853 1.17422 0.81406 0.72437 0.73867 0.87590 0.94803 0.85537 0.09776 0.21364 0.12740 1.17426 0.81415 0.73197 0.62661 0.80119 0.95647 0.90437 0.00718 0.25346 0.11456 1.17435 0.81381 0.75175 0.41622 0.91435 0.89178 0.79472 -0.13933 -0.06798 0.15573 1.17435 0.81378 0.75309 0.41996 0.90568 0.90952 0.78499 -0.18910 -0.08716 0.18039 1.17421 0.81408 0.72211 0.69213 0.89034 0.91134 0.89506 0.16438 0.17870 0.16600 1.17421 0.81409 0.72230 0.69259 0.93667 0.87002 0.89101 0.25155 0.09849 0.15514 1.17423 0.81412 0.72305 0.63958 0.86326 0.93095 0.89172 0.05752 0.21403 0.15963 1.17439 0.81382 0.75630 0.39649 0.90874 0.89669 0.78349 -0.19342 -0.04597 0.15022 1.17438 0.81381 0.75591 0.40590 0.91877 0.89656 0.77655 -0.16709 -0.08581 0.17892 1.17431 0.81414 0.73178 0.61923 0.89505 0.87212 0.88103 0.11421 0.13902 0.16441 1.17436 0.81392 0.75415 0.53079 0.93431 0.90731 0.78916 0.19179 0.04785 0.23543 1.17436 0.81396 0.75434 0.53687 0.93633 0.91671 0.77362 0.18612 0.07892 0.21473 1.17436 0.81398 0.75329 0.53234 0.93583 0.90137 0.79243 0.20992 0.07935 0.23058 1.17436 0.81399 0.75287 0.52771 0.92699 0.91780 0.78629 0.18734 0.10413 0.23644 1.17436 0.81409 0.75325 0.52177 0.93258 0.91124 0.79064 0.07950 0.08728 0.20817 1.17436 0.81411 0.75395 0.51284 0.91838 0.93204 0.78345 -0.02484 0.16032 0.23030 1.17437 0.81410 0.75501 0.51237 0.92271 0.91909 0.78938 -0.02710 0.16382 0.22573 1.17437 0.81411 0.75515 0.51211 0.93195 0.91915 0.77870 0.08945 0.04144 0.23157 1.17426 0.81428 0.73676 0.67002 0.81173 0.94946 0.93621 0.09760 0.23531 0.20137 1.17424 0.81431 0.73427 0.68542 0.95488 0.82754 0.91922 0.23106 0.11119 0.20942 0.52142 0.23536 0.51969 0.24689 0.52319 0.25549 0.51750 0.26597 0.52313 0.26403 0.51816 0.23463 0.51775 0.23563 0.52290 0.27052 0.51889 0.25648 0.51675 0.24814 0.51907 0.25833 0.51694 0.25006 0.52048 0.26168 0.52140 0.28543 0.52357 0.23182 0.52031 0.23161 0.52130 0.23973 0.52143 0.23998 0.52153 0.24782 0.52127 0.24934 0.52128 0.24777 0.52136 0.24926 0.51734 0.25478 0.51807 0.29219 0.51713 0.25515 0.51869 0.23547 0.51675 0.26078 0.51774 0.28462 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 N N 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 H H H -0.022749 -0.053188 -0.628816 -0.569412 -0.384230 0.294588 0.334477 -0.608336 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0.61075 0.62976 0.63236 0.64380 0.66262 0.67556 0.68029 0.68684 0.69487 0.70250 0.72931 0.74420 0.75223 0.78399 0.79429 0.80322 0.80991 0.83257 0.85031 0.87072 0.88982 0.90188 0.92013 0.92183 0.93373 0.93625 0.94105 0.96183 0.97319 0.98139 0.98554 0.99848 1.00145 1.01265 1.02412 1.03511 1.04382 1.04682 1.06154 1.06675 1.07750 1.08991 1.09867 1.11071 1.12744 1.13656 1.13714 1.14514 1.15089 1.16417 1.17206 1.19427 1.22280 1.22739 1.25360 1.25722 1.26114 1.26841 1.28859 1.29301 1.31741 1.33908 1.37118 1.39256 1.41810 1.45045 1.47698 1.50069 1.50912 1.53864 1.63884 22.32776 22.35827 22.51440 22.54616 22.55610 22.56964 22.58396 22.59654 22.59817 22.62071 22.64501 22.65766 22.66819 22.68358 22.69419 22.69737 22.70510 22.72054 22.72702 22.80124 22.81063 31.52420 31.56969 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 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 -13.98598 -13.98164 -9.91617 -9.91176 -9.91155 -9.90893 -9.90755 -9.90653 -9.90607 -9.90364 -9.90277 -9.90231 -9.90038 -9.89978 -9.89825 -9.89779 -9.89777 -9.89754 -9.89696 -9.89656 -9.89559 -9.89346 -9.88733 -0.83281 -0.82728 -0.77227 -0.77092 -0.71515 -0.69829 -0.69067 -0.67801 -0.67023 -0.63760 -0.63264 -0.62019 -0.61473 -0.57329 -0.56936 -0.53961 -0.53137 -0.52923 -0.50710 -0.49987 -0.49042 -0.44837 -0.44009 -0.43286 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0.21270 1.17440 0.81401 0.75277 0.54938 0.92397 0.89362 0.79276 0.19972 0.07696 0.23450 1.17440 0.81402 0.75230 0.54405 0.92447 0.90570 0.78123 0.18367 0.09577 0.24001 1.17440 0.81413 0.75277 0.53970 0.91610 0.90198 0.79082 0.09063 0.09259 0.19825 1.17441 0.81415 0.75340 0.53158 0.91013 0.91982 0.77815 -0.02422 0.15901 0.23827 1.17441 0.81414 0.75430 0.52934 0.90437 0.91026 0.79139 -0.01144 0.15981 0.22095 1.17442 0.81415 0.75465 0.52994 0.92500 0.90607 0.77326 0.07460 0.05929 0.23231 1.17431 0.81432 0.73505 0.67860 0.82565 0.94351 0.90156 0.12136 0.23218 0.18083 1.17429 0.81435 0.73339 0.68946 0.94397 0.82234 0.90895 0.22646 0.11341 0.19919 0.51651 0.24762 0.51700 0.25949 0.51533 0.27175 0.51460 0.27236 0.51382 0.28777 0.51215 0.23718 0.51275 0.26421 0.51585 0.28607 0.51559 0.26644 0.51333 0.25924 0.51571 0.26846 0.51338 0.26176 0.51545 0.28339 0.51130 0.29960 0.51873 0.24649 0.51593 0.23856 0.51704 0.25214 0.51706 0.25152 0.51659 0.25787 0.51639 0.25946 0.51635 0.25851 0.51641 0.25986 0.51378 0.26162 0.50876 0.30503 0.51328 0.26638 0.51481 0.24820 0.51324 0.26720 0.50827 0.30414 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 N N 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 H H H -0.061888 -0.093452 -0.608506 -0.548785 -0.364355 0.300871 0.325508 -0.586669 -0.593687 -0.437455 0.359514 0.329207 -0.354434 -0.367039 -0.368976 -0.412086 -0.415609 -0.271375 -0.254702 -0.247538 -0.243685 -0.607355 -0.625813 0.235870 0.223508 0.212927 0.213039 0.198415 0.250672 0.223036 0.198082 0.217974 0.227428 0.215832 0.224862 0.201166 0.189102 0.234782 0.245512 0.230818 0.231420 0.225537 0.224148 0.225141 0.223729 0.224605 0.186213 0.220342 0.236997 0.219562 0.187589 0.00000 4.17069783e-01 1.60462965e-01 -3.82678014e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0601 0.4079 -0.0973 1.1400 -121.8802 -133.8226 -143.1855 -2.7365 -1.1374 4.3753 11.0825 -0.8598 -10.2227 -2.7365 -1.1374 4.3753 -43.7177 2.6228 4.2123 -9.5834 0.9874 -0.6713 -7.2680 2.6074 10.2209 -16.3497 -7072.0849 -4235.0349 -571.3997 119.4025 80.9224 205.3145 148.2257 31.2880 -3.7430 -1891.9353 -1379.4363 -905.9906 37.7714 33.2078 34.3902 0 -925.2216957 7.627E-9 2.872E-5 8.2395962,-0.639255,-7.6003413,-2.0344992,-0.845607,3.25296 C01 [X(C21H28N2)] 0.4170698 0.160463 -0.0382678 @ -0.000092574 0.000013939 -0.000045776 -0.000021841 -0.000015872 -0.000015546 -0.000034066 -0.000055469 -0.000072432 0.000064665 -0.000031169 0.000023161 0.000152846 -0.000018758 0.000011553 0.000037672 0.000005959 -0.000009962 0.000015545 -0.000001391 -0.000008198 -0.000054983 -0.000043870 0.000073873 -0.000023040 0.000107927 -0.000078727 -0.000045856 0.000045349 -0.000023549 0.000002440 0.000046133 0.000012453 -0.000054032 -0.000056026 0.000003327 -0.000012946 0.000013804 0.000013075 -0.000023138 0.000010993 0.000019532 -0.000017101 0.000012784 0.000012226 0.000018293 -0.000006118 -0.000011287 0.000035005 0.000012941 0.000008518 -0.000002964 -0.000014097 -0.000012018 -0.000015292 -0.000000800 0.000000067 -0.000002725 -0.000000008 0.000001082 0.000011695 -0.000015734 -0.000003022 0.000020395 0.000007787 0.000064909 -0.000022300 -0.000073943 0.000013067 0.000002832 0.000003273 0.000050333 0.000028920 0.000007415 0.000026877 -0.000025361 0.000024277 0.000005234 -0.000006503 0.000011729 -0.000016136 0.000005991 0.000019955 0.000009242 -0.000036699 0.000010529 -0.000000643 0.000017098 -0.000019457 0.000000600 -0.000007903 -0.000030728 0.000016364 0.000013793 -0.000004953 -0.000004931 0.000011307 -0.000004883 -0.000017481 0.000007809 -0.000010670 0.000005773 0.000018470 -0.000014082 0.000015955 0.000000809 0.000002575 0.000009160 0.000014037 -0.000002683 -0.000015217 0.000001365 -0.000008904 -0.000002304 0.000005575 0.000005462 -0.000004048 -0.000005536 -0.000007798 -0.000006908 0.000000226 0.000006895 0.000007324 0.000000641 0.000001010 -0.000002175 -0.000001104 0.000000387 0.000003766 0.000003774 0.000001200 -0.000004967 -0.000001670 -0.000000449 0.000007283 -0.000000748 0.000010860 -0.000020196 0.000012596 0.000002701 -0.000011221 -0.000009944 -0.000003660 -0.000010851 -0.000004875 0.000024376 -0.000015673 0.000014071 0.000029958 0.000005408 0.000005334 0.000001301 -0.000006896 280.23809999999986 AuxInfo=1/0/N:22,23,20,21,18,19,10,16,17,14,15,8,9,13,5,3,4,11,12,6,7,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3/rA:51NNCCCC3C3CCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;;s8;s5;s6s8;s7s9;s2s10;s6;s7;s11;s12;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s10;s10;s8;s8;s9;s9;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000034842 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23809999999986 0 1 AuxInfo=1/0/N:22,23,20,21,18,19,10,16,17,14,15,8,9,13,5,3,4,11,12,6,7,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3/rA:51NNCCCC3C3CCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;;s8;s5;s6s8;s7s9;s2s10;s6;s7;s11;s12;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s10;s10;s8;s8;s9;s9;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21877.inp" -scrdir="/scratch/" chk=000034842-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 000034842 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 14 14 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 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000078 0.109222 0.024213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.270157e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1899.7976182671 286 664 286 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C21H28N2 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 0 280.23809999999986 AuxInfo=1/0/N:22,23,20,21,18,19,10,16,17,14,15,8,9,13,5,3,4,11,12,6,7,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,21.3/rA:51NNCCCC3C3CCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;;s8;s5;s6s8;s7s9;s2s10;s6;s7;s11;s12;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s10;s10;s8;s8;s9;s9;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2932269 0.1784012 0.1178397 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= 18915 NPrTT= 94962 LenC2= 16464 LenP2D= 51064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.75D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -924.856213099755 -924.991453615977 -0.135240516222 -925.215643052300 -0.224189436323 -925.215018863109 0.000624189191 -925.220956971829 -0.005938108719 -925.221455779588 -0.000498807759 -925.221497440807 -0.000041661219 -925.221682333928 -0.000184893121 -925.221682539166 -0.000000205238 -925.221682981614 -0.000000442447 -925.221683228850 -0.000000247237 -925.221683264669 -0.000000035819 -925.221683265864 -0.000000001194 -925.221683266028 -0.000000000165 -925.221683266019 0.000000000010 -925.221683266 15 9.202398099176e+02 -5.947546775519e+03 2.202287664068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037017. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.45D+02 8.35D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.20D+02 1.68D+00. 153 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 2.66D-01 4.13D-02. 153 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 5.48D-05 6.87D-04. 73 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.11D-08 5.99D-06. 3 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.54D-12 5.78D-08. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.21D-15 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 690 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.886 -9.361 281.193 -3.942 -21.811 152.689 477.550 -9.892 482.615 -15.073 -63.698 275.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6610.300S Mon May 8 17:21:38 2017 -13.98599 -13.98165 -9.91618 -9.91176 -9.91155 -9.90893 -9.90756 -9.90653 -9.90607 -9.90363 -9.90275 -9.90230 -9.90038 -9.89978 -9.89824 -9.89779 -9.89777 -9.89755 -9.89698 -9.89655 -9.89559 -9.89345 -9.88733 -0.83282 -0.82728 -0.77226 -0.77091 -0.71515 -0.69829 -0.69068 -0.67801 -0.67023 -0.63761 -0.63264 -0.62020 -0.61472 -0.57329 -0.56936 -0.53960 -0.53136 -0.52923 -0.50710 -0.49987 -0.49042 -0.44837 -0.44008 -0.43286 -0.43158 -0.42277 -0.41584 -0.40781 -0.39903 -0.39766 -0.39064 -0.38485 -0.37255 -0.37025 -0.36606 -0.35903 -0.35636 -0.35232 -0.35000 -0.34156 -0.32848 -0.32649 -0.32242 -0.32034 -0.31905 -0.31193 -0.30732 -0.30381 -0.29988 -0.29572 -0.28926 -0.28360 -0.28080 -0.27833 -0.27408 -0.21845 -0.21676 -0.21096 -0.20555 -0.15773 -0.15377 -0.03637 -0.03378 -0.03110 -0.02555 0.07020 0.08277 0.08684 0.08851 0.09614 0.09679 0.09939 0.10572 0.10732 0.11405 0.11785 0.11820 0.12531 0.13023 0.13210 0.13685 0.13979 0.14107 0.14270 0.14722 0.14948 0.15269 0.15599 0.16013 0.16444 0.16718 0.17172 0.17899 0.18191 0.18588 0.19364 0.19622 0.19850 0.20379 0.20958 0.21303 0.22144 0.22365 0.23322 0.23423 0.23955 0.24170 0.24258 0.24474 0.25143 0.25975 0.26180 0.26418 0.27329 0.27574 0.28774 0.29788 0.29875 0.30196 0.30336 0.32275 0.32501 0.33357 0.34149 0.34417 0.34523 0.35115 0.35295 0.35987 0.36160 0.36459 0.36736 0.37365 0.37651 0.37706 0.37801 0.38153 0.38325 0.38728 0.39184 0.39999 0.40222 0.40411 0.40790 0.41195 0.41980 0.42592 0.42884 0.43192 0.43691 0.44389 0.44418 0.45500 0.46158 0.47077 0.47575 0.48473 0.48958 0.49865 0.51411 0.52688 0.53023 0.54014 0.55109 0.55552 0.57159 0.59033 0.60338 0.60740 0.61071 0.62975 0.63235 0.64379 0.66262 0.67556 0.68027 0.68684 0.69486 0.70250 0.72936 0.74419 0.75223 0.78397 0.79427 0.80322 0.80991 0.83257 0.85029 0.87072 0.88980 0.90186 0.92013 0.92183 0.93373 0.93623 0.94104 0.96183 0.97317 0.98139 0.98552 0.99850 1.00145 1.01264 1.02412 1.03513 1.04382 1.04683 1.06155 1.06676 1.07751 1.08991 1.09867 1.11072 1.12744 1.13656 1.13717 1.14512 1.15089 1.16416 1.17206 1.19428 1.22279 1.22737 1.25360 1.25722 1.26114 1.26840 1.28858 1.29301 1.31741 1.33907 1.37122 1.39258 1.41810 1.45046 1.47697 1.50068 1.50913 1.53864 1.63886 22.32777 22.35828 22.51440 22.54616 22.55611 22.56964 22.58397 22.59654 22.59817 22.62071 22.64501 22.65766 22.66820 22.68359 22.69419 22.69737 22.70509 22.72054 22.72703 22.80124 22.81064 31.52420 31.56969 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 N N 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 H H H -0.061949 -0.093458 -0.608377 -0.549009 -0.363937 0.301021 0.325805 -0.587006 -0.593677 -0.437574 0.359784 0.328855 -0.354593 -0.367121 -0.368956 -0.412115 -0.415485 -0.271450 -0.254716 -0.247520 -0.243678 -0.607440 -0.625688 0.235806 0.223503 0.212932 0.213074 0.198210 0.250640 0.223026 0.198106 0.218051 0.227501 0.215880 0.224911 0.201234 0.189125 0.234750 0.245458 0.230822 0.231381 0.225564 0.224156 0.225125 0.223730 0.224634 0.186236 0.220346 0.236987 0.219523 0.187575 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 N N C C C C C C C C C C C C C C C C C C C C C -0.061949 -0.093458 -0.149068 -0.123003 0.084913 0.301021 0.325805 -0.141454 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1450 32.6181 44.6179 50.8937 57.9447 69.8571 86.9518 108.8898 137.5742 161.5923 172.8249 195.3721 224.0997 237.9575 244.3490 271.4036 283.8719 296.1885 326.1189 352.6112 361.9783 366.7932 383.4349 396.1507 402.5490 423.0025 447.2042 468.8220 484.9504 502.0107 529.3745 553.7112 576.3618 579.5628 610.0547 617.6245 705.6926 729.3862 736.8245 740.5073 760.0957 768.4909 773.3330 809.2095 816.2421 822.3960 829.0631 871.6199 878.1253 886.9423 906.6100 926.8705 943.9982 948.2808 952.2061 968.2421 969.1325 984.5825 985.6093 991.3601 1033.4425 1039.0237 1045.7304 1050.0850 1067.4268 1072.0417 1086.3180 1092.8061 1097.0064 1111.4211 1126.2910 1139.3523 1156.2625 1164.2049 1172.0756 1174.7050 1177.5603 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