Gaussian 09 GINC-KIMIK2026 CBGUSER 000028248 EM64L-G09RevD.01 29-Apr-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 316.2222999999998 0 1 AuxInfo=1/0/N:14,15,20,8,9,24,23,25,10,21,16,12,17,22,18,6,19,13,7,11,5,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,20.3,22.1,23.1/rA:51OO1O1OCCCCCC3C3C3CCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s1;s12;s12;s13;s13;s17;s3s16s18;s17;s18;s4s21;s22;s23;s4s24;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s20;s20;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6782.inp" -scrdir="/scratch/" chk=000028248.chk nprocshared=4 mem=7GB #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 000028248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 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 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 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 20 21 21 21 22 23 23 24 24 25 11 13 11 19 22 25 6 7 8 9 7 10 26 11 27 28 29 30 31 32 33 12 34 14 15 16 17 35 36 37 38 39 40 41 19 42 43 18 20 19 21 44 45 46 22 47 48 23 24 49 25 50 51 1.3652 1.4215 1.2226 1.2226 1.34 1.359 1.5006 1.4951 1.4918 1.4925 1.4953 1.4552 1.0861 1.4853 1.0867 1.0957 1.0955 1.0953 1.0955 1.0955 1.0959 1.3469 1.0892 1.5026 1.5033 1.5239 1.5047 1.097 1.0948 1.0951 1.0938 1.095 1.0948 1.095 1.5005 1.0929 1.0945 1.34 1.4934 1.4765 1.4814 1.0947 1.0928 1.0947 1.5127 1.0981 1.0956 1.3463 1.4152 1.0804 1.3753 1.0805 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 22 6 6 7 7 8 5 5 7 7 10 5 5 6 6 11 5 5 5 28 28 29 5 5 5 31 31 32 6 6 12 1 1 2 10 10 14 1 1 1 16 16 17 12 12 12 36 36 37 12 12 12 39 39 40 13 13 13 19 19 42 13 13 18 17 17 19 3 3 16 17 17 17 44 44 45 18 18 18 22 22 47 4 4 21 22 22 24 23 23 25 4 4 24 1 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 25 8 9 8 9 9 10 26 10 26 26 11 27 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 34 34 2 7 7 14 15 15 16 17 35 17 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 42 43 42 43 43 18 20 20 19 21 21 16 18 18 44 45 46 45 46 46 22 47 48 47 48 48 21 23 23 24 49 49 25 50 50 24 51 51 115.7654 104.9523 117.3073 119.7055 119.4575 117.0087 113.5062 120.4061 117.54 118.2842 117.5467 113.2841 120.0534 117.2582 118.3437 117.9269 113.2889 110.4328 110.589 113.0153 107.9202 106.8879 107.7871 110.6093 113.2945 110.2971 107.835 107.7654 106.8121 127.7184 115.2927 116.9845 126.5941 111.8259 121.58 123.7857 121.1638 115.0505 109.4136 110.202 109.9213 104.9855 111.5119 110.705 110.1629 110.1175 112.9512 108.45 107.5338 107.4752 110.2292 110.2572 112.3779 108.5266 107.6504 107.6705 102.6266 114.8403 111.1937 108.8085 108.2954 110.5895 114.3834 118.7901 126.8264 105.6759 132.2681 122.0557 124.4193 123.6368 111.9296 110.2801 112.8545 110.0996 107.5452 108.3419 107.5667 115.2271 108.3664 111.0469 109.0769 107.2495 105.4195 114.6344 113.5769 131.7887 104.7808 127.717 127.5022 106.119 127.6048 126.2762 110.5711 115.6273 133.8017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 25 25 22 22 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 26 26 5 5 7 7 26 26 5 5 6 6 27 27 6 6 34 34 10 10 10 15 15 15 10 10 10 14 14 14 1 1 1 17 17 17 35 35 35 1 1 16 16 35 35 13 13 42 42 43 43 13 13 20 20 13 13 13 18 18 18 17 17 21 21 17 17 17 19 19 19 18 18 47 47 48 48 4 4 21 21 22 22 49 49 23 23 50 50 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 11 13 13 13 22 22 25 25 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 7 16 17 35 21 23 24 51 10 26 10 26 11 27 11 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 27 11 27 12 34 12 34 12 34 1 2 1 2 1 2 14 15 14 15 36 37 38 36 37 38 39 40 41 39 40 41 19 42 43 19 42 43 19 42 43 18 20 18 20 18 20 3 18 3 18 3 18 19 21 19 21 44 45 46 44 45 46 3 16 3 16 22 47 48 22 47 48 4 23 4 23 4 23 24 49 24 49 25 50 25 50 4 51 4 51 0.0016 179.9835 65.0508 -180.0 -57.7193 -179.9932 0.0 0.0076 -179.9955 -142.9623 2.4149 1.265 146.6422 1.1666 145.4524 -142.1574 2.1283 93.9031 -146.71 -25.7713 162.9958 -77.6173 43.3214 -52.476 66.9109 -172.1504 -79.5164 41.6935 161.3629 -148.5687 -27.3588 92.3106 65.982 -172.8081 -53.1388 139.0687 -3.5271 -2.8325 -145.4283 86.4234 -94.3685 156.2386 -24.5533 -60.3151 118.893 85.6921 -94.3249 155.8448 -24.1723 -59.9091 120.0739 0.0031 179.9999 -179.1934 0.8034 120.2649 -120.1613 -0.0016 -59.7321 59.8417 -179.9986 120.1428 -120.058 0.0647 -59.8601 59.9391 -179.9381 112.3219 -5.5684 -132.0903 -5.9317 -123.822 109.6561 -125.8598 116.2499 -10.272 -113.3098 66.7707 4.4095 -175.5101 124.8729 -55.0466 -175.2736 6.0612 -53.1949 128.1399 67.0633 -111.6019 -0.6299 179.179 179.282 -0.9091 -60.6885 179.0131 58.8139 119.403 -0.8954 -121.0945 177.7183 -3.6042 -2.1149 176.5626 -117.4875 120.0254 4.6887 62.2954 -60.1917 -175.5284 -122.7389 57.2695 -0.6327 179.3757 113.0683 -66.9233 -0.0071 -179.9772 179.9845 0.0145 0.0112 -179.9994 179.9813 -0.0293 -0.0119 179.9919 179.9985 0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 306 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= 20503 NPrTT= 103888 LenC2= 16615 LenP2D= 50647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.26D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00110 0.00179 0.00293 0.00595 0.00721 0.00744 0.00823 0.00827 0.00916 0.01138 0.01217 0.01321 0.01326 0.01573 0.01748 0.01960 0.02045 0.02138 0.02155 0.02280 0.02349 0.02375 0.02548 0.02711 0.02844 0.02865 0.03199 0.03992 0.04300 0.04358 0.04525 0.04741 0.04862 0.05042 0.05580 0.05706 0.05767 0.05980 0.06015 0.06218 0.06601 0.06887 0.07036 0.07071 0.07246 0.07324 0.07425 0.07555 0.08425 0.09294 0.09780 0.10034 0.10459 0.12130 0.13838 0.14282 0.15308 0.15840 0.15918 0.15979 0.15992 0.15999 0.16005 0.16007 0.16014 0.16019 0.16023 0.16027 0.16033 0.16046 0.16059 0.16076 0.16108 0.16152 0.16351 0.16413 0.18314 0.18635 0.21585 0.21624 0.22145 0.22680 0.22891 0.23680 0.24444 0.24850 0.24905 0.24996 0.25075 0.25349 0.25629 0.27023 0.27807 0.29136 0.29354 0.29821 0.30485 0.31804 0.31951 0.32183 0.32470 0.32916 0.33135 0.33251 0.33550 0.33891 0.33934 0.34034 0.34110 0.34149 0.34179 0.34184 0.34204 0.34211 0.34218 0.34237 0.34242 0.34249 0.34258 0.34269 0.34276 0.34297 0.34408 0.34468 0.34532 0.34629 0.34829 0.34997 0.35193 0.35308 0.35874 0.35945 0.35961 0.36114 0.38120 0.39227 0.42763 0.45908 0.48966 0.52516 0.53500 0.55738 0.56314 0.57672 0.92726 0.94720 RFO step: Lambda=-6.50357494D-08. 1 2 3 0.00425047 0.00000609 0.00000000 0.00000415 0.00000020 0.00000020 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 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 2.67211 2.83418 2.37733 2.38159 2.67335 2.66467 2.90257 2.95474 2.88655 2.88916 2.97209 2.80635 2.07122 2.79164 2.06611 2.09053 2.09128 2.08325 2.09054 2.08563 2.08928 2.58401 2.07869 2.86932 2.87203 2.91073 2.88219 2.09184 2.09399 2.09424 2.08156 2.09474 2.09465 2.08594 2.90988 2.08712 2.08409 2.59559 2.83381 2.81550 2.85252 2.09226 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0.00002 -0.00033 -0.00087 -0.00122 0.00021 0.00023 0.00056 0.00058 -0.00036 -0.00026 -0.00038 -0.00029 2.67207 2.83433 2.37739 2.38159 2.67328 2.66468 2.90247 2.95465 2.88664 2.88908 2.97235 2.80634 2.07121 2.79160 2.06612 2.09052 2.09128 2.08325 2.09054 2.08564 2.08928 2.58402 2.07869 2.86933 2.87201 2.91063 2.88234 2.09184 2.09399 2.09425 2.08155 2.09473 2.09467 2.08594 2.90983 2.08711 2.08410 2.59557 2.83377 2.81551 2.85249 2.09223 2.08176 2.09182 2.84565 2.09413 2.09423 2.61808 2.74337 2.05604 2.61172 2.05660 2.05261 2.04145 1.86364 2.05650 2.08892 2.08874 2.01373 1.98292 2.16577 1.97240 2.09337 1.94606 2.02404 2.14332 2.01456 2.06188 2.04048 1.98981 1.91345 1.93276 1.95547 1.88135 1.89364 1.88518 1.92355 1.96945 1.92294 1.88181 1.88473 1.87870 2.21106 2.02472 2.04740 2.14126 1.91817 2.22361 2.17870 2.10427 2.00020 1.93120 1.89539 1.86273 1.84396 1.97947 1.95070 1.92728 1.92885 1.98237 1.85749 1.88059 1.88217 1.93789 1.93706 1.95483 1.85851 1.88536 1.88647 1.82543 1.92740 1.98575 1.91126 1.93458 1.87896 1.94298 2.10310 2.23705 1.91900 2.24640 2.11773 2.19953 2.19805 1.88557 1.92147 1.95944 1.93318 1.88324 1.85720 1.90583 1.96833 1.88227 1.93265 1.90934 1.90348 1.86473 2.01883 1.90567 2.35846 1.87358 2.19530 2.21428 1.86639 2.21363 2.20316 1.91550 2.01823 2.34946 0.00802 3.13313 2.11952 -2.14727 -0.04167 3.12149 -0.00080 0.00022 3.14138 -2.47324 0.13648 0.06299 2.67272 -0.03555 2.53691 -2.50194 0.07051 1.49278 -2.71667 -0.61067 2.72676 -1.48269 0.62331 -1.07892 0.99482 3.10082 -1.42497 0.67975 2.78008 -2.64082 -0.53610 1.56423 1.13518 -3.04329 -0.94296 2.30746 -0.17228 -0.14220 -2.62195 2.62059 -0.51794 -2.39545 0.74920 0.02493 -3.11360 2.44106 -0.71799 -2.63682 0.48732 -0.13863 2.98551 0.00594 -3.13143 -3.13874 0.00707 2.14684 -2.08583 0.03211 -0.99875 1.05176 -3.11348 2.10748 -2.11210 -0.00189 -1.03030 1.03330 -3.13968 2.16301 0.10837 -2.00671 0.11475 -1.93989 2.22822 -2.02766 2.20088 0.08580 -2.16124 0.99062 -0.08901 3.06284 2.07164 -1.05969 3.02651 -0.10580 -1.19102 1.95985 0.87950 -2.25281 0.02185 -3.10819 -3.13099 0.02215 -1.15988 3.02491 0.88935 1.99388 -0.10452 -2.24008 -3.07726 0.05506 0.05377 -3.09709 -1.25973 2.91329 0.87875 1.89458 -0.21559 -2.25013 3.06359 -0.10384 -1.12493 1.99082 0.90886 -2.25857 0.00105 3.13523 -3.11589 0.01829 -0.00090 3.13843 -3.13497 0.00436 0.00041 -3.14063 -3.13894 0.00321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.016940 0.004251 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.935547e-07 Optimization completed on the basis of negligible forces. -- 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 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 20 21 21 21 22 23 23 24 24 25 11 13 11 19 22 25 6 7 8 9 7 10 26 11 27 28 29 30 31 32 33 12 34 14 15 16 17 35 36 37 38 39 40 41 19 42 43 18 20 19 21 44 45 46 22 47 48 23 24 49 25 50 51 1.414 1.4998 1.258 1.2603 1.4147 1.4101 1.536 1.5636 1.5275 1.5289 1.5728 1.4851 1.096 1.4773 1.0933 1.1063 1.1067 1.1024 1.1063 1.1037 1.1056 1.3674 1.1 1.5184 1.5198 1.5403 1.5252 1.107 1.1081 1.1082 1.1015 1.1085 1.1084 1.1038 1.5398 1.1045 1.1029 1.3735 1.4996 1.4899 1.5095 1.1072 1.1016 1.1069 1.5059 1.1082 1.1082 1.3854 1.4517 1.088 1.3821 1.0883 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 22 6 6 7 7 8 5 5 7 7 10 5 5 6 6 11 5 5 5 28 28 29 5 5 5 31 31 32 6 6 12 1 1 2 10 10 14 1 1 1 16 16 17 12 12 12 36 36 37 12 12 12 39 39 40 13 13 13 19 19 42 13 13 18 17 17 19 3 3 16 17 17 17 44 44 45 18 18 18 22 22 47 4 4 21 22 22 24 23 23 25 4 4 24 1 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 25 8 9 8 9 9 10 26 10 26 26 11 27 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 34 34 2 7 7 14 15 15 16 17 35 17 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 42 43 42 43 43 18 20 20 19 21 21 16 18 18 44 45 46 45 46 46 22 47 48 47 48 48 21 23 23 24 49 49 25 50 50 24 51 51 116.9682 106.7804 117.8401 119.6706 119.688 115.3733 113.6145 124.081 113.0136 119.9447 111.5073 115.9658 122.7971 115.4305 118.1339 116.9244 114.0019 109.6312 110.7401 112.0425 107.7929 108.4959 108.013 110.2146 112.8405 110.1756 107.8186 107.9875 107.6403 126.6881 116.003 117.3087 122.6863 109.8984 127.4075 124.829 120.5638 114.6068 110.6672 108.5841 106.7296 105.6511 113.4017 111.7733 110.4237 110.5172 113.58 106.4274 107.7497 107.8401 111.0327 110.9856 112.0004 106.4849 108.0233 108.0895 104.5868 110.4321 113.7749 109.5054 110.846 107.6583 111.3283 120.501 128.1678 109.9487 128.7101 121.3378 126.0232 125.9385 108.0361 110.0853 112.2658 110.7743 107.8887 106.4139 109.2023 112.7889 107.8466 110.7297 109.3967 109.0574 106.836 115.6678 109.1843 135.1341 107.3493 125.7827 126.8666 106.9365 126.8297 126.2336 109.7494 115.6374 134.6132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 25 25 22 22 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 26 26 5 5 7 7 26 26 5 5 6 6 27 27 6 6 34 34 10 10 10 15 15 15 10 10 10 14 14 14 1 1 1 17 17 17 35 35 35 1 1 16 16 35 35 13 13 42 42 43 43 13 13 20 20 13 13 13 18 18 18 17 17 21 21 17 17 17 19 19 19 18 18 47 47 48 48 4 4 21 21 22 22 49 49 23 23 50 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 11 13 13 13 22 22 25 25 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 7 16 17 35 21 23 24 51 10 26 10 26 11 27 11 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 27 11 27 12 34 12 34 12 34 1 2 1 2 1 2 14 15 14 15 36 37 38 36 37 38 39 40 41 39 40 41 19 42 43 19 42 43 19 42 43 18 20 18 20 18 20 3 18 3 18 3 18 19 21 19 21 44 45 46 44 45 46 3 16 3 16 22 47 48 22 47 48 4 23 4 23 4 23 24 49 24 49 25 50 25 50 4 51 4 0.458 179.5126 121.2165 -123.2509 -2.607 178.8218 -0.0324 -0.0086 179.9707 -141.6898 7.8198 3.6218 153.1314 -2.042 145.3332 -143.3688 4.0064 85.5254 -155.6594 -34.9919 156.2268 -84.9581 35.7095 -61.8123 57.0029 177.6704 -81.5142 39.078 159.4149 -151.1607 -30.5685 89.7684 65.1714 -174.2363 -53.8994 132.223 -9.8604 -8.1403 -150.2237 150.0273 -29.7958 -137.3672 42.8096 1.3225 -178.5007 139.8832 -41.1185 -151.0565 27.9418 -7.9096 171.0887 0.346 -179.408 -179.8329 0.4132 122.9827 -119.5295 1.8196 -57.2503 60.2375 -178.4134 120.7192 -121.0446 -0.1368 -59.0587 59.1775 -179.9147 123.9222 6.2039 -114.9834 6.573 -111.1454 127.6673 -116.1784 126.1032 4.916 -123.8433 56.7328 -5.0996 175.4764 118.6843 -60.7396 173.414 -6.0597 -68.2352 112.2911 50.4 -129.0737 1.2529 -178.0777 -179.3784 1.291 -66.7852 173.008 50.6346 113.8974 -6.3094 -128.6829 -176.3215 3.1528 3.0669 -177.4588 -72.0563 167.033 50.4696 108.6805 -12.2303 -128.7936 175.2944 -6.2399 -64.6828 113.783 51.8363 -129.698 0.0588 179.6539 -178.4771 1.118 -0.0633 179.8055 -179.6527 0.2161 0.044 -179.9298 -179.8258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:14,15,20,8,9,24,23,25,10,21,16,12,17,22,18,6,19,13,7,11,5,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,20.3,22.1,23.1/rA:51OO1O1OCCCCCC3C3C3CCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s1;s12;s12;s13;s13;s17;s3s16s18;s17;s18;s4s21;s22;s23;s4s24;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s20;s20;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4427272 0.0906033 0.0839338 -9.97426 -9.97185 -9.95006 -9.93789 -9.93445 -9.91947 -9.91794 -9.91615 -9.90886 -9.90426 -9.90061 -9.89996 -9.89812 -9.89668 -9.89230 -9.88354 -9.88255 -9.88161 -9.88141 -9.88105 -1.05299 -1.04121 -0.96431 -0.95920 -0.82899 -0.80749 -0.74217 -0.73403 -0.73040 -0.69943 -0.68227 -0.67333 -0.64879 -0.62998 -0.62513 -0.62071 -0.61738 -0.57121 -0.55102 -0.52359 -0.50931 -0.50626 -0.49993 -0.49008 -0.48152 -0.46370 -0.44965 -0.43875 -0.43159 -0.42644 -0.41866 -0.40584 -0.40457 -0.40133 -0.39770 -0.39182 -0.38942 -0.38551 -0.37823 -0.37448 -0.36402 -0.36274 -0.36015 -0.35596 -0.35158 -0.34900 -0.34458 -0.34263 -0.34000 -0.33658 -0.33258 -0.32292 -0.32185 -0.31840 -0.31683 -0.31071 -0.30151 -0.29251 -0.26910 -0.26284 -0.25239 -0.24923 -0.24278 -0.22552 -0.19983 -0.19471 -0.18782 -0.07993 -0.04552 -0.01513 -0.00736 0.00771 0.03473 0.06764 0.06853 0.07663 0.08469 0.08967 0.09330 0.10466 0.11015 0.11150 0.11286 0.11403 0.12005 0.12456 0.12776 0.13329 0.13544 0.13723 0.14107 0.14387 0.14547 0.14964 0.15601 0.15721 0.16243 0.16415 0.17082 0.17246 0.17941 0.18479 0.18603 0.18675 0.19687 0.20176 0.20253 0.20438 0.20969 0.21335 0.21662 0.22212 0.22434 0.22649 0.22823 0.23104 0.23731 0.24031 0.24304 0.25521 0.25918 0.26167 0.26510 0.27923 0.28422 0.28983 0.29281 0.30141 0.31349 0.31573 0.31735 0.32431 0.32492 0.33001 0.33109 0.33360 0.33786 0.34288 0.35174 0.35904 0.36048 0.36367 0.36769 0.37610 0.38099 0.38892 0.39370 0.39582 0.39999 0.40645 0.41139 0.41895 0.42705 0.43701 0.43982 0.44377 0.45358 0.45509 0.46423 0.46576 0.47057 0.47283 0.48052 0.48356 0.48953 0.49844 0.50682 0.51226 0.51947 0.53216 0.53924 0.54632 0.55314 0.56266 0.56927 0.57098 0.57559 0.58856 0.59161 0.60956 0.61749 0.62521 0.63427 0.65806 0.66151 0.68256 0.68886 0.70654 0.71672 0.73171 0.75456 0.76512 0.79710 0.80607 0.81777 0.82653 0.84305 0.85091 0.86214 0.86750 0.87956 0.88357 0.89259 0.89825 0.91286 0.92324 0.94494 0.94673 0.96231 0.97773 0.98275 0.98692 1.00131 1.01375 1.01924 1.02670 1.03226 1.05306 1.06407 1.06987 1.08564 1.09419 1.10663 1.11177 1.12212 1.13624 1.14075 1.14374 1.15120 1.15367 1.16677 1.17991 1.20381 1.20620 1.22010 1.22749 1.24984 1.25473 1.29085 1.30598 1.32544 1.33366 1.34179 1.38231 1.40725 1.42642 1.44410 1.48796 1.71053 1.71551 1.78258 1.83614 22.33940 22.37068 22.43616 22.45104 22.47088 22.55115 22.55583 22.57223 22.61214 22.61740 22.63160 22.63650 22.65588 22.66369 22.66775 22.69108 22.69491 22.69981 22.75485 22.78386 22.79330 41.52047 41.54648 41.55803 41.57691 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 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6PZ 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 -1.6227 0.3249 4.1465 4.4645 -146.7071 -139.2040 -151.9344 -9.8830 7.4015 -5.8643 -0.7586 6.7445 -5.9859 -9.8830 7.4015 -5.8643 -20.3612 -5.4907 11.6501 66.5449 32.7592 20.6635 -3.3466 -11.5491 5.4839 1.5124 -13624.6167 -2153.5038 -1136.2589 62.1075 -15.0149 140.4002 8.8982 32.6568 11.9421 -2557.5301 -2570.9347 -558.5367 -124.2277 -49.7106 21.6898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:14,15,20,8,9,24,23,25,10,21,16,12,17,22,18,6,19,13,7,11,5,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,20.3,22.1,23.1/rA:51OO1O1OCCCCCC3C3C3CCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s1;s12;s12;s13;s13;s17;s3s16s18;s17;s18;s4s21;s22;s23;s4s24;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s20;s20;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3030788 0.0961239 0.0817420 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= 284 286 286 287 287 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103888 LenC2= 16511 LenP2D= 49835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.11D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 287 287 288 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1114.58452881006 -1114.78184654361 -0.197317733547 -1114.92605964539 -0.144213101783 -1113.89511611454 1.030943530849 -1115.07471066274 -1.179594548198 -1115.15178417092 -0.077073508177 -1115.16689435423 -0.015110183312 -1115.16763100619 -0.000736651958 -1115.16767836857 -0.000047362379 -1115.16770324064 -0.000024872068 -1115.16794400695 -0.000240766316 -1115.16794909546 -0.000005088508 -1115.16794600307 0.000003092387 -1115.16795006111 -0.000004058043 -1115.16795016881 -0.000000107699 -1115.16795017117 -0.000000002359 -1115.16795017135 -0.000000000176 -1115.16795017135 0.000000000004 -1115.16795017138 -0.000000000038 -1115.16795017 19 1.111888141063e+03 -6.927156603367e+03 2.536716671599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 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. -6.38434234e-01 1.27820346e-01 1.63135095e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 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 -0.007486292 0.016120123 0.030125537 0.006314814 -0.034918502 -0.038929190 0.029297819 0.027684583 -0.046566945 0.024528698 -0.007070813 -0.020177678 0.007360445 0.024298848 -0.001572433 -0.017507365 -0.007401575 -0.012865486 0.017778432 -0.024517120 0.010436544 0.010887175 0.004831935 -0.009203497 -0.001890466 0.009857534 0.010664368 -0.013832521 -0.008939852 0.014845716 -0.030373057 0.024233309 0.026113581 -0.004727495 0.003138809 -0.002164895 0.017001737 -0.016798436 -0.021520005 0.005037865 -0.000956474 -0.001127610 0.001440339 -0.002595133 0.001619783 0.007161533 -0.007199524 0.000995322 -0.008246375 -0.012349906 0.039319155 -0.007222785 0.006792950 -0.015700449 0.001869350 -0.005221142 0.012854062 0.001394284 0.001901492 0.000044615 0.010275779 0.002091694 0.008416156 -0.029336360 -0.081160890 0.010292976 -0.020111901 0.014981038 0.018611068 0.006841030 0.025972186 -0.003458136 0.020174132 0.041596868 -0.013004885 0.006451872 -0.002106427 -0.007368904 -0.000715654 0.001007430 0.006774960 -0.002023493 0.005910180 -0.002424939 0.007500797 0.003081582 0.001204801 0.000577267 -0.004930807 -0.004534692 -0.004297470 0.005882957 -0.001535830 -0.004410716 -0.002486332 0.002421143 0.006343636 0.003597547 0.002000535 -0.002208074 -0.004508788 0.007349624 -0.004898171 -0.006497691 0.000992738 -0.006947893 0.000416106 -0.005420172 -0.004073198 0.007877183 0.000415910 0.005889442 -0.000424114 -0.002077979 -0.005196013 0.007188452 0.001907528 -0.008225005 -0.000408998 -0.003842293 0.001226574 -0.004045672 0.004218283 -0.005450850 -0.001222298 -0.003018925 -0.003988518 -0.001355685 -0.007014129 -0.006887900 0.001027053 0.004509394 0.006049870 0.001538232 0.001865818 -0.003536656 -0.007558388 0.002740331 0.004692625 0.001512108 -0.005415498 -0.000977664 -0.005033921 0.007087414 -0.003508081 -0.001527444 0.002213806 -0.000180226 0.005027291 0.000492114 0.002164683 0.003668441 -0.001588709 0.081160890 0.014219321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1115.22082873195 -1115.22103021816 -0.000201486213 -1115.22102845787 0.000001760287 -1115.22103143573 -0.000002977858 -1115.22123286020 -0.000201424467 -1115.22123650464 -0.000003644445 -1115.22123484674 0.000001657903 -1115.22123698415 -0.000002137411 -1115.22123707521 -0.000000091063 -1115.22123707798 -0.000000002764 -1115.22123707809 -0.000000000112 -1115.22123707813 -0.000000000040 -1115.22123708 12 1.109728538881e+03 -6.790995674370e+03 2.469890692326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821887 -18.809440 -18.764040 -18.754021 -10.033069 -9.987393 -9.973206 -9.958860 -9.947580 -9.943723 -9.938576 -9.927521 -9.926391 -9.923131 -9.919745 -9.915967 -9.912118 -9.907608 -9.905942 -9.902299 -9.900765 -9.897301 -9.893717 -9.893181 -9.887565 -1.008892 -1.006997 -0.948243 -0.932998 -0.811486 -0.797237 -0.735872 -0.731663 -0.719906 -0.693812 -0.678309 -0.665302 -0.645378 -0.630031 -0.627406 -0.616996 -0.611266 -0.574427 -0.538990 -0.520198 -0.509366 -0.499183 -0.497462 -0.485408 -0.478389 -0.457007 -0.448475 -0.430334 -0.425745 -0.419863 -0.413729 -0.406357 -0.403120 -0.397266 -0.392684 -0.387878 -0.387197 -0.382379 -0.381244 -0.368459 -0.363860 -0.362415 -0.357947 -0.355303 -0.351626 -0.347698 -0.343744 -0.343125 -0.339258 -0.338211 -0.333234 -0.327890 -0.325269 -0.319942 -0.314950 -0.313369 -0.305637 -0.293474 -0.286306 -0.261265 -0.252339 -0.244641 -0.244027 -0.231506 -0.203278 -0.199098 -0.196884 -0.093075 -0.057351 -0.028441 -0.012864 -0.002464 0.027822 0.056968 0.074049 0.075700 0.078186 0.079759 0.087490 0.092573 0.097938 0.100829 0.104589 0.109837 0.116414 0.120918 0.122494 0.123667 0.123980 0.129128 0.131797 0.134585 0.137136 0.141131 0.144369 0.150046 0.155240 0.156102 0.161865 0.163836 0.167645 0.169304 0.178331 0.181264 0.184787 0.186722 0.189552 0.195462 0.197533 0.198964 0.202857 0.204662 0.208053 0.216583 0.220088 0.224709 0.232486 0.233394 0.236699 0.242645 0.244264 0.254186 0.258037 0.261125 0.266487 0.280028 0.281216 0.284817 0.292565 0.295777 0.302515 0.311886 0.315537 0.320781 0.325338 0.326210 0.330650 0.331654 0.340013 0.346918 0.353308 0.356312 0.358884 0.362742 0.364810 0.366431 0.376263 0.380325 0.389966 0.396055 0.402168 0.404205 0.413004 0.417621 0.423721 0.429550 0.430618 0.434628 0.440426 0.442310 0.448659 0.455296 0.458876 0.463238 0.471257 0.486713 0.491039 0.497759 0.507051 0.509097 0.515997 0.520512 0.523696 0.528134 0.543753 0.546525 0.554194 0.574920 0.585646 0.592158 0.595469 0.606906 0.619696 0.633130 0.651280 0.656481 0.685298 0.691986 0.717209 0.740932 0.746815 0.761104 0.769851 0.785717 0.800135 0.815380 0.826650 0.838380 0.846108 0.848857 0.861107 0.873337 0.878906 0.890301 0.897169 0.911010 0.919996 0.938249 0.942069 0.951255 0.974306 0.979262 0.986454 0.989337 1.019309 1.027823 1.035240 1.043881 1.051023 1.073696 1.082353 1.087408 1.096434 1.107519 1.115573 1.116772 1.118583 1.131353 1.135990 1.140455 1.144082 1.155070 1.170577 1.175515 1.194219 1.202801 1.213934 1.231638 1.244389 1.280899 1.289505 1.319290 1.370353 1.392272 1.401158 1.409875 1.426045 1.456600 1.677391 1.691237 1.719385 1.786891 22.324088 22.349955 22.424420 22.435448 22.461641 22.522940 22.540349 22.560691 22.586097 22.597760 22.620644 22.630277 22.638936 22.651139 22.661536 22.663247 22.666112 22.669129 22.723120 22.748728 22.765064 41.501644 41.509351 41.551524 41.570533 29.116023 29.115597 29.116996 29.117032 15.956907 15.955607 15.957966 15.956826 15.956775 15.954294 15.959219 15.953401 15.954734 15.956058 15.955645 15.957615 15.954524 15.955236 15.955967 15.954791 15.955231 15.956467 15.956076 15.956365 15.956191 2.487703 2.468853 2.634206 2.781576 1.460161 1.566093 1.465668 1.657028 1.669386 1.494044 1.526853 1.627451 1.572406 1.359999 1.368930 1.578942 1.523238 1.689442 1.624937 1.610042 1.462056 1.559495 1.508593 1.197308 1.289160 1.352745 1.398639 1.385675 1.181807 1.291588 1.624882 1.329143 1.397355 1.535619 1.325339 1.123977 1.124012 1.067125 1.204400 1.373958 1.323338 1.348157 1.183832 1.515652 1.610939 1.407275 1.354005 1.005161 1.251021 1.591416 1.263797 1.364476 1.278385 1.808449 1.260072 2.148800 1.882440 1.351602 1.266266 2.303020 1.520647 1.704380 1.654555 2.130584 2.245355 1.311682 1.337588 1.846742 2.155623 1.796770 1.632290 1.877024 1.468077 1.882670 1.431101 1.209067 1.486335 1.245196 1.292918 1.470436 1.263467 1.217932 1.201447 1.195888 1.321287 1.220960 1.186966 1.122730 1.250907 1.219532 1.233924 1.316170 1.065160 1.098770 1.362942 1.386250 1.611958 1.358092 1.386234 1.082886 1.228957 1.024125 1.350587 1.299564 1.196794 1.183388 1.166030 1.254740 1.308013 1.331930 1.248783 1.174345 1.260304 1.460976 1.258906 1.705705 1.426379 1.388744 1.484699 1.835155 1.548906 1.656574 1.720011 1.577162 1.867051 1.388129 1.468712 1.538485 1.465943 1.404843 1.493263 1.583851 1.912496 1.770669 1.713065 1.615188 1.649880 1.975140 1.600024 1.732635 1.586240 1.945893 1.876508 2.152430 1.701045 2.038642 1.964859 1.993252 1.995440 2.085190 2.123280 1.791260 1.911761 1.684931 1.962468 2.160936 1.755668 1.961043 2.049576 1.733318 1.892980 2.203820 2.041161 2.536652 1.866624 2.101858 2.129833 2.637488 2.346033 2.142164 2.884884 1.995735 2.195540 2.055827 1.790211 2.187311 2.211124 2.243069 2.447266 1.929418 2.115689 1.897114 2.045861 2.337199 2.809287 2.292352 1.934220 2.279076 2.463534 2.439902 2.353768 2.461818 2.607276 2.652874 2.646967 2.520031 2.698180 2.625777 2.749135 2.916033 2.969319 2.956635 2.825248 2.790802 2.831785 2.785319 2.876241 2.893420 3.037242 3.053534 3.011463 2.979192 2.934314 2.869949 2.797246 2.964927 2.793978 2.878216 2.843918 2.815819 2.657903 2.728569 2.679094 2.718402 2.681833 2.775162 2.669395 2.630039 2.671610 2.756524 2.809752 2.786488 2.690236 2.732867 2.862895 2.792031 2.801163 2.930812 2.839929 2.713734 2.692348 2.628260 2.901543 2.797604 2.853538 2.970632 2.875012 3.002536 5.063184 5.084581 5.326441 5.403237 57.412898 57.415597 57.403291 57.405996 57.404553 57.415526 57.410152 57.408872 57.405680 57.391895 57.393140 57.398884 57.392545 57.396601 57.381174 57.384189 57.387494 57.380638 57.386099 57.397466 57.396715 105.847926 105.846811 105.843334 105.838351 1.109728538881D+03 PT21774.300S 2017-04-29T20:50:54.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 1.13230 0.85929 0.94689 0.88377 1.01395 1.21299 1.23465 0.13901 0.39054 0.40421 1.13247 0.85918 0.97389 0.84567 1.28372 1.06573 1.05302 0.41367 0.31160 0.25777 1.13246 0.85920 0.97450 0.84110 1.22645 0.99395 1.17857 0.35962 0.30813 0.28793 1.13230 0.85929 0.96024 0.86139 1.17033 1.10781 1.19158 0.31915 0.20541 0.36345 1.17420 0.81403 0.74256 0.38270 0.89634 0.83972 0.90467 0.04354 -0.07438 -0.10629 1.17411 0.81411 0.73574 0.51290 0.86549 0.91468 0.93040 0.03120 0.12050 0.20134 1.17407 0.81407 0.72999 0.55668 0.90020 0.89513 0.92730 0.11889 0.08188 0.21797 1.17418 0.81424 0.72593 0.70720 0.91513 0.92826 0.90185 0.19996 0.21969 0.18182 1.17419 0.81424 0.72671 0.70847 0.92936 0.90920 0.90229 0.21710 0.19493 0.19503 1.17435 0.81394 0.75122 0.49131 0.90237 0.85603 0.87313 0.07066 0.18109 0.24304 1.17452 0.81380 0.80515 0.23709 0.83957 0.82753 0.81919 0.06642 0.11921 0.12032 1.17443 0.81405 0.75537 0.35920 0.90514 0.82274 0.83728 -0.05518 0.04228 -0.06461 1.17429 0.81400 0.74284 0.56715 0.81542 0.90552 0.88859 0.00613 0.17192 0.05092 1.17417 0.81427 0.72516 0.72336 0.93823 0.90867 0.90222 0.25783 0.19612 0.18041 1.17419 0.81428 0.72736 0.71400 0.89964 0.92822 0.91564 0.17772 0.23339 0.21306 1.17415 0.81407 0.72674 0.62496 0.90733 0.93276 0.89020 0.14165 0.23035 0.09965 1.17441 0.81372 0.75540 0.44333 0.89716 0.77505 0.90202 -0.05350 0.13092 -0.03972 1.17435 0.81379 0.75564 0.37917 0.90677 0.79916 0.91048 -0.08645 0.16176 -0.03209 1.17457 0.81362 0.79154 0.36643 0.88629 0.73050 0.88346 0.12478 0.13649 0.14214 1.17413 0.81427 0.72474 0.71259 0.94621 0.92736 0.88956 0.24531 0.21756 0.16451 1.17412 0.81415 0.72024 0.69781 0.90142 0.88016 0.95423 0.13983 0.11830 0.24606 1.17431 0.81399 0.76979 0.28408 0.80794 0.93786 0.83057 0.04300 -0.14997 0.08373 1.17422 0.81417 0.74362 0.51167 0.90374 0.90066 0.88489 0.23096 0.02423 0.24725 1.17432 0.81422 0.75453 0.46223 0.85867 0.94639 0.84673 0.09630 0.16749 0.15282 1.17435 0.81416 0.77058 0.43959 0.94271 0.72557 0.91780 0.18117 0.05323 0.19607 0.51546 0.18635 0.51559 0.21010 0.51366 0.26389 0.51299 0.26318 0.51582 0.26122 0.51382 0.26509 0.51526 0.25474 0.51435 0.26685 0.52248 0.25738 0.51736 0.22461 0.51245 0.26258 0.51257 0.26752 0.51632 0.23148 0.51303 0.26956 0.51267 0.26745 0.51516 0.25314 0.51015 0.21591 0.50952 0.21556 0.50876 0.23401 0.51463 0.25061 0.51080 0.25126 0.50712 0.23436 0.51473 0.25644 0.51461 0.22053 0.51482 0.22942 0.51497 0.22633 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O 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 -0.217603 -0.196718 -0.161901 -0.170943 0.382906 -0.300474 -0.416181 -0.768263 -0.771521 -0.357140 0.177187 0.409312 -0.136776 -0.820420 -0.797509 -0.541852 0.201210 0.217422 -0.049826 -0.816251 -0.646337 0.404699 -0.435410 -0.273710 -0.215218 0.298194 0.274308 0.222448 0.223831 0.222959 0.221089 0.230002 0.218801 0.220135 0.258027 0.224968 0.219905 0.252194 0.217408 0.219883 0.231701 0.273936 0.274924 0.257232 0.234764 0.237943 0.258523 0.228835 0.264860 0.255753 0.258695 0.00000 -9.98739 -9.97321 -9.95886 -9.94758 -9.94372 -9.93858 -9.92752 -9.92639 -9.92313 -9.91975 -9.91597 -9.91212 -9.90761 -9.90594 -9.90230 -9.90076 -9.89730 -9.89372 -9.89318 -9.88756 -1.00889 -1.00700 -0.94824 -0.93300 -0.81149 -0.79724 -0.73587 -0.73166 -0.71991 -0.69381 -0.67831 -0.66530 -0.64538 -0.63003 -0.62741 -0.61700 -0.61127 -0.57443 -0.53899 -0.52020 -0.50937 -0.49918 -0.49746 -0.48541 -0.47839 -0.45701 -0.44847 -0.43033 -0.42575 -0.41986 -0.41373 -0.40636 -0.40312 -0.39727 -0.39268 -0.38788 -0.38720 -0.38238 -0.38124 -0.36846 -0.36386 -0.36242 -0.35795 -0.35530 -0.35163 -0.34770 -0.34374 -0.34312 -0.33926 -0.33821 -0.33323 -0.32789 -0.32527 -0.31994 -0.31495 -0.31337 -0.30564 -0.29347 -0.28631 -0.26127 -0.25234 -0.24464 -0.24403 -0.23151 -0.20328 -0.19910 -0.19688 -0.09308 -0.05735 -0.02844 -0.01286 -0.00246 0.02782 0.05697 0.07405 0.07570 0.07819 0.07976 0.08749 0.09257 0.09794 0.10083 0.10459 0.10984 0.11641 0.12092 0.12249 0.12367 0.12398 0.12913 0.13180 0.13458 0.13714 0.14113 0.14437 0.15005 0.15524 0.15610 0.16187 0.16384 0.16765 0.16930 0.17833 0.18126 0.18479 0.18672 0.18955 0.19546 0.19753 0.19896 0.20286 0.20466 0.20805 0.21658 0.22009 0.22471 0.23249 0.23339 0.23670 0.24264 0.24426 0.25419 0.25804 0.26112 0.26649 0.28003 0.28122 0.28482 0.29257 0.29578 0.30252 0.31189 0.31554 0.32078 0.32534 0.32621 0.33065 0.33165 0.34001 0.34692 0.35331 0.35631 0.35888 0.36274 0.36481 0.36643 0.37626 0.38033 0.38997 0.39605 0.40217 0.40421 0.41300 0.41762 0.42372 0.42955 0.43062 0.43463 0.44043 0.44231 0.44866 0.45530 0.45888 0.46324 0.47126 0.48671 0.49104 0.49776 0.50705 0.50910 0.51600 0.52051 0.52370 0.52813 0.54375 0.54652 0.55419 0.57492 0.58565 0.59216 0.59547 0.60691 0.61970 0.63313 0.65128 0.65648 0.68530 0.69199 0.71721 0.74093 0.74682 0.76110 0.76985 0.78572 0.80013 0.81538 0.82665 0.83838 0.84611 0.84886 0.86111 0.87334 0.87891 0.89030 0.89717 0.91101 0.92000 0.93825 0.94207 0.95125 0.97431 0.97926 0.98645 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47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 1.13244 0.85922 0.95062 0.92020 0.98654 1.16794 1.24803 0.17900 0.38035 0.47046 1.13252 0.85917 0.97379 0.85796 1.26973 1.06711 1.04409 0.44169 0.25149 0.36938 1.13254 0.85914 0.97844 0.85796 1.11129 0.99825 1.25584 0.25836 0.35330 0.38900 1.13240 0.85928 0.95821 0.89263 1.17906 1.17830 1.05983 0.37486 0.35218 0.24992 1.17436 0.81409 0.73780 0.43247 0.83740 0.87844 0.85570 0.07462 -0.06969 -0.04858 1.17427 0.81406 0.73404 0.58248 0.82011 0.93519 0.88787 0.10383 0.16830 0.04986 1.17420 0.81410 0.72893 0.58990 0.83349 0.91243 0.92196 0.05811 0.19728 0.18186 1.17422 0.81429 0.72370 0.71933 0.92001 0.93193 0.86851 0.21222 0.22554 0.15589 1.17424 0.81429 0.72612 0.70999 0.92526 0.86132 0.92734 0.22590 0.14386 0.22630 1.17440 0.81402 0.75226 0.49307 0.82882 0.90859 0.86875 0.19062 0.13622 0.09474 1.17466 0.81388 0.80677 0.24822 0.81297 0.87860 0.74401 0.02747 0.07114 0.13638 1.17447 0.81405 0.75530 0.38996 0.80314 0.87317 0.86332 0.13064 -0.16246 0.00188 1.17441 0.81395 0.73964 0.61626 0.82224 0.83969 0.89725 0.03593 0.14208 0.06817 1.17421 0.81430 0.72368 0.73007 0.91882 0.87942 0.92921 0.22158 0.16080 0.24133 1.17423 0.81430 0.72520 0.72839 0.91655 0.91097 0.89327 0.22353 0.22035 0.18313 1.17422 0.81415 0.72532 0.64642 0.85471 0.93350 0.91125 0.08833 0.22912 0.17914 1.17450 0.81377 0.76070 0.45370 0.92718 0.72764 0.88038 -0.09756 0.15230 -0.06427 1.17440 0.81387 0.75141 0.42135 0.91562 0.78437 0.88524 -0.12965 0.21526 -0.01033 1.17466 0.81378 0.79254 0.36932 0.87578 0.69298 0.88739 0.08180 0.18132 0.14932 1.17415 0.81430 0.72261 0.73349 0.93016 0.92354 0.89421 0.23771 0.21144 0.17212 1.17416 0.81418 0.71908 0.70594 0.92395 0.90591 0.88965 0.19399 0.15723 0.12047 1.17448 0.81406 0.77066 0.34149 0.79073 0.91721 0.80063 0.08280 -0.01151 -0.00582 1.17432 0.81418 0.74502 0.55160 0.89087 0.87183 0.87792 0.22511 0.11267 0.13607 1.17437 0.81425 0.75406 0.48207 0.85237 0.90562 0.86780 0.11990 0.19275 0.10730 1.17446 0.81419 0.77129 0.45864 0.92068 0.77402 0.84829 0.17654 0.09600 0.14459 0.51423 0.22633 0.51198 0.22066 0.50889 0.27633 0.50909 0.28084 0.50689 0.23193 0.50802 0.26891 0.51326 0.27390 0.50947 0.26655 0.51662 0.28599 0.50490 0.21335 0.50706 0.27124 0.50686 0.27037 0.51376 0.25134 0.50725 0.27381 0.50731 0.27377 0.51177 0.26001 0.50228 0.22901 0.50731 0.23341 0.50247 0.23901 0.50905 0.24221 0.50528 0.25540 0.50263 0.21466 0.50620 0.25679 0.51115 0.22756 0.51094 0.23902 0.51090 0.23166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O 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 -0.294802 -0.266927 -0.194122 -0.236665 0.313395 -0.270000 -0.412265 -0.745655 -0.734623 -0.261478 0.285903 0.356538 -0.149612 -0.793407 -0.789920 -0.556151 0.271659 0.178461 -0.018892 -0.813744 -0.604569 0.325273 -0.399574 -0.270492 -0.178699 0.259446 0.267352 0.214778 0.210066 0.261178 0.223073 0.212840 0.223972 0.197391 0.281745 0.221705 0.222768 0.234906 0.218940 0.218919 0.228216 0.268714 0.259280 0.258521 0.248736 0.239321 0.282711 0.237014 0.261294 0.250042 0.257441 0.00000 -1.98420070e+00 4.19303957e-01 1.00054811e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0433 1.0658 2.5431 5.7479 -163.6681 -142.8612 -145.6576 -5.1269 7.6417 -0.9745 -12.9392 7.8678 5.0714 -5.1269 7.6417 -0.9745 -170.8271 -31.8294 -7.5452 13.2618 -2.5320 77.5180 -5.5134 11.2124 -1.7244 26.0438 -13081.6764 -1395.8626 -3617.3722 751.5381 -431.3901 651.3318 -67.6885 -486.2901 -23.3873 -2326.6068 -2634.1737 -830.7950 12.1202 -229.2401 288.2180 0 -1115.2212371 9.837E-9 1.467E-5 -9.6199462,5.8494797,3.7704665,-3.8117261,5.6814203,-0.7245275 C01 [X(C21H26O4)] -1.9842007 0.419304 1.0005481 @ -0.000010439 0.000026661 -0.000039109 0.000009030 0.000009513 0.000008519 0.000015080 0.000001442 -0.000013861 -0.000029466 -0.000045487 -0.000018247 0.000005994 0.000009926 -0.000001206 -0.000027981 0.000000218 0.000044931 0.000027594 0.000023043 -0.000008204 -0.000006202 0.000003367 0.000000665 0.000008360 -0.000010312 -0.000005332 0.000020536 -0.000014961 -0.000037462 -0.000011309 -0.000033507 0.000016272 -0.000003940 0.000012461 0.000004999 0.000021686 -0.000016624 0.000017366 0.000008883 0.000011825 0.000024889 0.000000117 -0.000004953 -0.000000560 -0.000003611 0.000051244 0.000018062 -0.000036962 -0.000017059 -0.000013325 0.000037299 -0.000028842 0.000018997 -0.000015897 0.000000446 0.000003249 0.000015295 0.000014999 0.000011088 -0.000009889 -0.000004377 -0.000024627 -0.000005846 0.000001567 0.000022357 0.000016685 0.000001985 -0.000039521 0.000005927 -0.000000842 0.000007367 0.000019608 0.000033623 -0.000005572 0.000001175 0.000004822 -0.000003168 -0.000007319 0.000001377 0.000005891 -0.000005118 0.000001842 0.000002996 -0.000002301 0.000000813 0.000001950 -0.000004882 0.000000070 0.000000126 -0.000000924 0.000002563 -0.000006360 -0.000007619 0.000006142 0.000003720 0.000007409 0.000004674 0.000004528 -0.000004014 0.000009269 0.000007638 -0.000015476 -0.000000689 -0.000003392 -0.000000708 0.000001691 0.000001663 -0.000004699 0.000006521 -0.000002139 -0.000006028 -0.000003362 0.000001256 0.000002775 0.000005782 0.000001843 0.000005533 0.000007496 0.000003906 0.000003308 0.000008279 0.000004554 -0.000003034 -0.000017305 -0.000012693 0.000002213 -0.000022108 0.000003137 -0.000012736 -0.000006672 -0.000011082 -0.000002244 0.000007611 -0.000002156 0.000004106 -0.000016924 0.000002333 0.000003821 -0.000007232 -0.000007886 0.000000369 0.000000806 0.000005286 -0.000009634 -0.000010761 0.000008750 0.000000059 -0.000005952 0.000002267 0.000005415 -0.000004108 -0.000004702 316.2222999999998 AuxInfo=1/0/N:14,15,20,8,9,24,23,25,10,21,16,12,17,22,18,6,19,13,7,11,5,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,20.3,22.1,23.1/rA:51OO1O1OCCCCCC3C3C3CCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s1;s12;s12;s13;s13;s17;s3s16s18;s17;s18;s4s21;s22;s23;s4s24;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s20;s20;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000028248 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:14,15,20,8,9,24,23,25,10,21,16,12,17,22,18,6,19,13,7,11,5,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,20.3,22.1,23.1/rA:51OO1O1OCCCCCC3C3C3CCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s1;s12;s12;s13;s13;s17;s3s16s18;s17;s18;s4s21;s22;s23;s4s24;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s20;s20;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8319.inp" -scrdir="/scratch/" chk=000028248-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 000028248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 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 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| 0.000246 0.000068 0.091115 0.024267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.075864e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2096.1552292405 302 704 302 92 92 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 C21H26O4 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 0 316.2222999999998 AuxInfo=1/0/N:14,15,20,8,9,24,23,25,10,21,16,12,17,22,18,6,19,13,7,11,5,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,20.3,22.1,23.1/rA:51OO1O1OCCCCCC3C3C3CCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s1;s12;s12;s13;s13;s17;s3s16s18;s17;s18;s4s21;s22;s23;s4s24;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s20;s20;s21;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3030788 0.0961239 0.0817420 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103888 LenC2= 16511 LenP2D= 49835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.11D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 286 288 288 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1114.68783468246 -1114.85873489022 -0.170900207757 -1114.94066059438 -0.081925704167 -1114.18913789959 0.751522694792 -1115.16586932473 -0.976731425133 -1115.21254555779 -0.046676233065 -1115.21953622019 -0.006990662398 -1115.22107408844 -0.001537868254 -1115.22111840351 -0.000044315062 -1115.22112880148 -0.000010397970 -1115.22120162963 -0.000072828152 -1115.22120623585 -0.000004606224 -1115.22120350059 0.000002735256 -1115.22120667805 -0.000003177455 -1115.22120679005 -0.000000112005 -1115.22120679179 -0.000000001738 -1115.22120679202 -0.000000000225 -1115.22120679210 -0.000000000086 -1115.22120679212 -0.000000000016 -1115.22120679 19 1.109728715974e+03 -6.790996223585e+03 2.469891071578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 939524096 MDV= 939335851 LenX= 939335851 LenY= 939244206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523280 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= 670000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 4.69D+02 9.82D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.27D+02 3.21D+00. 153 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 4.14D-01 5.15D-02. 153 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.79D-04 8.10D-04. 86 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.76D-08 9.47D-06. 5 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 3.05D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 1.39D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 706 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.032 18.719 253.161 -4.915 -7.550 193.004 489.732 58.375 422.563 -26.143 -17.486 365.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7488.400S 2017-04-29T21:22:20.000+02:00 -18.82189 -18.80944 -18.76403 -18.75402 -10.03307 -9.98739 -9.97320 -9.95886 -9.94756 -9.94373 -9.93857 -9.92752 -9.92639 -9.92313 -9.91974 -9.91597 -9.91211 -9.90761 -9.90592 -9.90231 -9.90078 -9.89730 -9.89371 -9.89318 -9.88755 -1.00890 -1.00699 -0.94824 -0.93299 -0.81149 -0.79723 -0.73587 -0.73166 -0.71991 -0.69381 -0.67831 -0.66530 -0.64538 -0.63003 -0.62741 -0.61699 -0.61126 -0.57443 -0.53899 -0.52020 -0.50936 -0.49918 -0.49746 -0.48541 -0.47840 -0.45701 -0.44847 -0.43033 -0.42574 -0.41986 -0.41373 -0.40635 -0.40311 -0.39726 -0.39268 -0.38788 -0.38720 -0.38238 -0.38124 -0.36846 -0.36385 -0.36241 -0.35795 -0.35530 -0.35162 -0.34770 -0.34374 -0.34313 -0.33926 -0.33821 -0.33323 -0.32789 -0.32527 -0.31994 -0.31495 -0.31337 -0.30563 -0.29347 -0.28631 -0.26126 -0.25234 -0.24464 -0.24402 -0.23150 -0.20327 -0.19910 -0.19688 -0.09307 -0.05735 -0.02843 -0.01287 -0.00246 0.02782 0.05699 0.07405 0.07570 0.07819 0.07976 0.08747 0.09258 0.09793 0.10083 0.10459 0.10983 0.11640 0.12090 0.12249 0.12366 0.12395 0.12913 0.13179 0.13458 0.13714 0.14114 0.14437 0.15005 0.15525 0.15613 0.16187 0.16383 0.16766 0.16930 0.17834 0.18126 0.18479 0.18673 0.18955 0.19550 0.19754 0.19897 0.20287 0.20467 0.20805 0.21661 0.22008 0.22471 0.23250 0.23338 0.23671 0.24265 0.24426 0.25418 0.25805 0.26113 0.26649 0.28003 0.28122 0.28484 0.29258 0.29585 0.30252 0.31188 0.31553 0.32080 0.32534 0.32621 0.33064 0.33165 0.33999 0.34697 0.35332 0.35632 0.35892 0.36273 0.36479 0.36638 0.37626 0.38031 0.38998 0.39604 0.40218 0.40419 0.41306 0.41765 0.42370 0.42955 0.43061 0.43462 0.44040 0.44228 0.44865 0.45528 0.45888 0.46326 0.47124 0.48671 0.49103 0.49777 0.50704 0.50910 0.51601 0.52053 0.52368 0.52816 0.54375 0.54653 0.55417 0.57492 0.58564 0.59222 0.59550 0.60690 0.61974 0.63314 0.65125 0.65649 0.68540 0.69200 0.71725 0.74094 0.74685 0.76109 0.76991 0.78575 0.80010 0.81536 0.82666 0.83836 0.84610 0.84885 0.86112 0.87334 0.87891 0.89031 0.89718 0.91104 0.91999 0.93826 0.94206 0.95126 0.97430 0.97928 0.98645 0.98934 1.01933 1.02782 1.03525 1.04388 1.05104 1.07372 1.08237 1.08740 1.09645 1.10751 1.11556 1.11678 1.11859 1.13138 1.13600 1.14046 1.14410 1.15507 1.17059 1.17551 1.19419 1.20280 1.21392 1.23163 1.24439 1.28087 1.28949 1.31928 1.37035 1.39227 1.40117 1.40986 1.42601 1.45664 1.67740 1.69125 1.71940 1.78691 22.32409 22.34996 22.42443 22.43545 22.46164 22.52295 22.54035 22.56069 22.58610 22.59776 22.62064 22.63028 22.63894 22.65114 22.66154 22.66325 22.66612 22.66913 22.72312 22.74873 22.76506 41.50164 41.50935 41.55153 41.57054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O 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 -0.294689 -0.266910 -0.194154 -0.236780 0.313776 -0.270238 -0.412420 -0.745776 -0.734583 -0.261427 0.285920 0.356607 -0.150064 -0.793439 -0.789866 -0.556028 0.271817 0.178262 -0.018660 -0.813718 -0.604632 0.325466 -0.399869 -0.270445 -0.178587 0.259479 0.267425 0.214771 0.210072 0.261160 0.223045 0.212823 0.223957 0.197345 0.281818 0.221682 0.222766 0.234923 0.218930 0.218912 0.228220 0.268694 0.259260 0.258525 0.248708 0.239344 0.282703 0.237018 0.261386 0.250022 0.257448 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 O O O O C C C C C C C C C C C C C C C C C C C C C -0.294689 -0.266910 -0.194154 -0.236780 0.313776 -0.010758 -0.144995 -0.059773 -0.074758 -0.064082 0.285920 0.356607 0.131754 -0.114068 -0.123804 -0.028074 0.271817 0.178262 -0.018660 -0.067142 -0.084911 0.325466 -0.138483 -0.020424 0.078861 0.00000 1.85137539e+00 1.29845699e+00 2.11302898e-02 2.99031878e+02 1.87188266e+01 2.53161233e+02 -4.91538212e+00 -7.54992188e+00 1.93003661e+02 -15.1560 -9.8835 -2.8210 -0.0007 -0.0005 0.0002 0.1824 14.1024 16.3892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.7913 13.9231 16.2577 19.9582 26.3134 38.9405 47.1419 74.5710 79.6340 92.8742 104.6380 109.6253 120.8037 130.5241 151.4315 164.4531 174.3788 192.2559 196.8479 214.3392 225.9209 245.5061 249.8029 256.1790 265.3668 287.6748 318.6701 336.5607 344.8517 364.2809 375.5803 416.7354 429.9598 455.9147 496.7052 502.7011 511.7284 550.8334 566.5142 589.6791 596.2466 608.8039 623.1475 658.3671 690.6506 719.7029 722.7756 724.1022 752.2271 801.3759 813.8851 820.2312 825.6692 856.8163 869.8418 871.2204 878.8020 884.9512 903.1402 935.5127 950.3135 954.8035 962.0038 972.5973 977.6233 990.2989 997.3352 1009.7398 1027.6098 1035.1255 1035.4747 1048.5763 1050.1084 1052.3308 1073.7981 1081.0248 1086.3408 1109.6457 1124.6312 1128.7257 1151.1297 1152.2086 1165.4489 1195.5697 1197.5472 1212.3635 1219.8401 1241.8829 1243.6599 1284.0003 1286.3015 1308.2547 1309.7979 1326.3842 1346.9511 1365.6721 1373.5860 1389.3425 1391.0538 1396.8741 1400.9905 1402.1658 1418.4198 1430.3000 1451.2928 1453.7792 1454.2407 1462.4693 1464.8214 1466.5933 1470.9015 1471.3943 1476.3672 1484.0811 1490.5500 1495.2761 1592.8452 1619.3506 1624.5391 1666.6341 1684.4318 2958.5788 2966.6480 2971.2311 2975.8026 2976.0629 2979.6338 3011.5422 3019.4294 3027.3527 3029.7140 3033.8971 3048.2976 3059.6524 3068.4674 3078.6137 3082.0997 3090.4921 3090.5470 3097.0130 3098.0047 3102.2811 3122.7070 3153.1348 3217.8639 3233.6054 3267.5389 4.4317 4.2021 4.1551 3.8136 3.8061 4.4299 5.7664 4.3525 3.2025 3.6271 1.4468 1.1123 1.9720 2.6591 2.5610 1.3752 1.2727 2.8571 2.9869 2.1397 1.7047 2.2794 3.8754 3.5367 3.1174 3.6155 4.4432 3.0399 3.5102 3.9538 2.7741 2.4768 3.5965 2.6795 2.8060 2.5910 3.2465 4.5466 4.4350 3.5552 4.3002 3.6687 4.3496 5.4551 4.8178 1.2967 5.0355 4.1362 3.7033 3.7811 1.2675 3.3500 3.3666 1.6765 1.5844 5.1043 2.5949 2.5561 3.6272 2.1190 1.3962 1.7010 1.7327 2.3793 1.5903 1.2561 1.8283 1.5906 2.2421 2.2104 1.7700 2.5275 2.7642 1.6873 1.3832 1.6048 2.3856 2.1947 1.8088 1.4902 2.8808 1.3053 2.5468 1.8261 1.9792 1.6231 1.4865 2.2881 1.6254 1.6895 1.9191 1.5273 1.7925 1.7245 2.7442 1.7059 2.3574 1.2476 1.2735 1.3697 1.2195 1.3401 2.0212 1.0950 1.0609 1.0956 1.0656 1.0521 1.0941 1.0511 1.0492 1.0478 1.0854 1.1405 1.0583 4.6913 6.1113 9.9056 11.4252 8.5845 6.3182 1.0372 1.0390 1.0586 1.0370 1.0383 1.0364 1.0833 1.0998 1.0620 1.0968 1.0962 1.0955 1.0990 1.0990 1.0980 1.0973 1.1006 1.0912 1.0962 1.0984 1.0985 1.0876 1.0888 1.0915 1.0991 1.1083 0.0005 0.0005 0.0006 0.0009 0.0016 0.0040 0.0076 0.0143 0.0120 0.0184 0.0093 0.0079 0.0170 0.0267 0.0346 0.0219 0.0228 0.0622 0.0682 0.0579 0.0513 0.0809 0.1425 0.1368 0.1293 0.1763 0.2658 0.2029 0.2459 0.3091 0.2306 0.2534 0.3917 0.3281 0.4079 0.3858 0.5009 0.8128 0.8386 0.7284 0.9007 0.8012 0.9951 1.3931 1.3540 0.3957 1.5499 1.2778 1.2346 1.4307 0.4947 1.3279 1.3522 0.7252 0.7063 2.2827 1.1807 1.1794 1.7431 1.0926 0.7429 0.9137 0.9448 1.3261 0.8955 0.7258 1.0715 0.9555 1.3950 1.3954 1.1182 1.6374 1.7959 1.1009 0.9397 1.1049 1.6588 1.5922 1.3479 1.1186 2.2491 1.0210 2.0382 1.5379 1.6724 1.4056 1.3032 2.0791 1.4812 1.6411 1.8708 1.5401 1.8118 1.7876 2.9334 1.8745 2.6206 1.4189 1.4518 1.5746 1.4103 1.5524 2.3959 1.3198 1.3166 1.3643 1.3278 1.3258 1.3832 1.3320 1.3375 1.3366 1.3939 1.4800 1.3853 6.1800 9.1355 15.3042 17.7654 14.0491 10.5621 5.3492 5.3874 5.5062 5.4103 5.4183 5.4214 5.7885 5.9074 5.7344 5.9319 5.9451 5.9977 6.0614 6.0964 6.1315 6.1415 6.1934 6.1407 6.1947 6.2112 6.2290 6.2487 6.3778 6.6593 6.7713 6.9717 0.4138 0.4367 0.1811 0.3862 0.7607 1.2438 1.3382 1.9024 1.0177 2.6214 0.0952 0.5169 1.1056 0.4373 0.8778 1.0269 0.6093 3.1629 0.7549 5.5304 1.1419 5.6999 3.1020 0.5080 7.5872 5.2792 3.9140 2.1799 2.5618 15.8162 9.0103 0.6360 2.0931 5.0289 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