Gaussian 09 GINC-KIMIK2077 CBGUSER 000049409 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:15,22,23,20,21,18,19,16,17,13,14,6,8,4,7,3,11,12,9,10,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3/rA:48ONCCCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s3;s2s6;s5;s5;s9;s10;s11;s12s13;s2;s9;s10;s11;s12;s16;s17;s18s20;s19s21;s3;s4;s4;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17903.inp" -scrdir="/scratch/" chk=000049409.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 000049409 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 16 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 40 7 8 15 4 6 7 24 5 25 26 9 10 8 27 28 29 30 31 32 11 16 12 17 13 18 14 19 14 33 34 35 36 37 38 39 20 41 21 42 22 43 23 44 22 45 23 46 47 48 1.448 0.9734 1.4633 1.4643 1.4551 1.5196 1.5306 1.5242 1.0967 1.5451 1.0951 1.0986 1.5424 1.5369 1.5272 1.0961 1.0958 1.0822 1.0985 1.0975 1.0946 1.4105 1.4245 1.4069 1.4162 1.5092 1.4186 1.5008 1.4107 1.5174 1.0988 1.098 1.0978 1.0934 1.0955 1.096 1.0954 1.3951 1.0895 1.3971 1.0841 1.3905 1.0892 1.39 1.0879 1.3808 1.0857 1.3846 1.0861 1.0853 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 8 4 4 4 6 6 7 3 3 3 5 5 25 1 1 1 4 4 9 3 3 3 8 8 27 2 2 2 3 3 29 2 2 2 6 6 31 5 5 11 5 5 12 9 9 13 10 10 14 11 11 11 14 14 33 12 12 12 13 13 35 2 2 2 37 37 38 9 9 20 10 10 21 11 11 22 12 12 23 16 16 22 17 17 23 18 18 20 19 19 21 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 8 15 15 6 7 24 7 24 24 5 25 26 25 26 26 4 9 10 9 10 10 8 27 28 27 28 28 3 29 30 29 30 30 6 31 32 31 32 32 11 16 16 12 17 17 13 18 18 14 19 19 14 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 108.3685 105.3211 112.537 112.5337 113.5201 113.1805 111.243 103.913 104.6522 109.7682 110.5636 109.2584 108.8521 111.5773 110.296 106.165 107.1183 104.2179 106.1265 109.7072 109.2837 119.573 105.1387 110.3287 112.3063 111.1847 110.2472 107.6782 101.3856 107.8226 110.6063 116.7786 111.091 108.8467 104.3923 111.7921 111.5947 109.1984 111.5508 108.2946 127.2811 116.0995 116.5878 123.0427 119.8924 116.8589 126.3328 119.3109 114.3479 121.6998 120.3904 117.8562 115.677 108.1712 108.5553 106.1425 111.3483 106.495 109.4342 109.4911 111.5085 108.3321 112.5465 105.3812 110.3568 112.4927 110.4129 108.2537 106.9153 108.2154 123.1023 120.2859 116.6118 122.3042 122.1223 115.3377 122.2681 119.8697 117.8575 121.2536 120.2813 118.4624 119.4769 120.1267 120.3961 119.8833 119.9672 120.1433 119.1308 120.3416 120.5241 119.3015 120.2989 120.3989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 40 40 40 8 8 8 15 15 15 7 7 7 15 15 15 7 7 7 8 8 8 6 6 6 7 7 7 24 24 24 4 4 4 7 7 7 24 24 24 4 4 4 6 6 6 24 24 24 3 3 3 25 25 25 26 26 26 1 1 4 4 10 10 1 1 4 4 9 9 3 3 3 27 27 27 28 28 28 5 5 16 16 5 5 11 11 5 5 17 17 5 5 12 12 9 9 9 18 18 18 9 9 13 13 10 10 10 19 19 19 10 10 14 14 11 11 11 33 33 33 34 34 34 9 9 41 41 10 10 42 42 11 11 43 43 12 12 44 44 16 16 45 45 17 17 46 46 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 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 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 4 9 10 3 29 30 3 29 30 6 31 32 6 31 32 37 38 39 37 38 39 5 25 26 5 25 26 5 25 26 8 27 28 8 27 28 8 27 28 2 29 30 2 29 30 2 29 30 1 9 10 1 9 10 1 9 10 11 16 11 16 11 16 12 17 12 17 12 17 2 31 32 2 31 32 2 31 32 13 18 13 18 20 41 20 41 14 19 14 19 21 42 21 42 14 33 34 14 33 34 22 43 22 43 13 35 36 13 35 36 23 44 23 44 12 35 36 12 35 36 12 35 36 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 48 -170.7537 -54.5202 72.5822 -45.4946 -168.6902 72.4022 -168.4433 68.3611 -50.5465 36.2398 -81.6791 156.8655 159.1907 41.2718 -80.1836 179.9076 58.8946 -62.109 61.0985 -59.9145 179.0819 -179.5919 -56.4211 59.1047 62.2681 -174.5611 -59.0353 -61.8705 61.3003 176.8261 -138.2654 101.77 -18.3643 -14.8927 -134.8573 105.0084 100.2527 -19.7119 -139.8462 159.9244 -83.2453 42.3789 36.33 153.1603 -81.2155 -75.1356 41.6946 167.3188 -66.1148 -178.6533 48.4466 172.0699 59.5313 -73.3687 54.3298 -58.2087 168.8912 142.4241 -39.7068 -103.1639 74.7052 24.1797 -157.9511 -167.9578 17.4247 76.8423 -97.7751 -50.6971 134.6854 -12.1099 107.5726 -132.7649 107.2855 -133.032 -13.3695 -133.368 -13.6856 105.9769 0.9114 -177.9729 -176.9488 4.1669 178.7521 -1.1842 -3.1438 176.92 7.0718 -175.6459 -178.1585 -0.8762 176.0486 -9.7927 1.1053 175.264 31.4311 150.2789 -94.5454 -149.6367 -30.789 84.3868 -2.7782 178.0298 178.2083 -0.9837 65.5294 -175.8712 -59.6456 -111.8191 6.7803 123.0059 0.2891 -179.1051 177.6739 -1.7203 -80.3841 160.2989 44.1883 159.6567 40.3397 -75.7709 44.1581 -75.159 168.7305 0.4512 -179.3555 -179.6103 0.583 -0.7198 178.3722 -175.2474 3.8447 -0.0167 -179.3343 179.1908 -0.1268 0.1333 -179.5548 179.5382 -0.1499 1.1772 -179.5065 -179.0167 0.2996 0.0751 179.7629 -179.0154 0.6724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 16022 LenP2D= 50777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.21D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00242 0.00396 0.00604 0.00862 0.00907 0.00948 0.01066 0.01137 0.01321 0.01525 0.01606 0.01653 0.01827 0.01966 0.02005 0.02017 0.02065 0.02089 0.02132 0.02186 0.02209 0.02232 0.02247 0.02267 0.02272 0.02293 0.02598 0.03315 0.03379 0.03594 0.04219 0.04272 0.04781 0.05043 0.05225 0.05384 0.05518 0.05694 0.05810 0.05974 0.06251 0.06593 0.06625 0.07139 0.07181 0.07539 0.07946 0.08252 0.08379 0.09042 0.09156 0.09384 0.09440 0.09934 0.10460 0.11052 0.12121 0.12418 0.13794 0.15092 0.15324 0.15712 0.15858 0.15969 0.15998 0.15999 0.16000 0.16000 0.16002 0.16008 0.16036 0.16055 0.16195 0.18374 0.19199 0.19709 0.19832 0.21997 0.22009 0.22147 0.22688 0.22709 0.23800 0.24541 0.25396 0.25673 0.27545 0.27779 0.28278 0.29265 0.29723 0.30394 0.30979 0.31465 0.32430 0.33150 0.33655 0.33827 0.33864 0.33899 0.33916 0.33937 0.34045 0.34056 0.34127 0.34184 0.34188 0.34205 0.34263 0.34334 0.34454 0.34771 0.34897 0.35053 0.35081 0.35257 0.35314 0.35338 0.35358 0.35607 0.35884 0.36929 0.37820 0.38934 0.39535 0.40319 0.41267 0.42055 0.43793 0.44062 0.45359 0.45481 0.46299 0.46925 0.47980 0.48916 0.52507 RFO step: Lambda=-3.83064562D-08. 1 2 0.00068778 0.00000029 0.00000087 0.00000085 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 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 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0.00028 0.00041 0.00031 0.00027 0.00039 0.00034 0.00034 0.00023 0.00018 0.00018 0.00010 0.00005 0.00005 0.00096 0.00081 0.00079 0.00064 0.00094 0.00078 -0.00059 -0.00071 -0.00046 -0.00058 -0.00047 -0.00059 0.00110 0.00119 0.00120 0.00111 0.00121 0.00121 0.00110 0.00120 0.00120 -0.00039 -0.00023 -0.00024 -0.00007 0.00014 0.00009 0.00000 -0.00004 -0.00024 -0.00012 -0.00011 0.00000 0.00002 0.00013 -0.00009 0.00002 -0.00035 -0.00029 -0.00031 -0.00051 -0.00045 -0.00047 0.00010 0.00004 0.00024 0.00019 0.00019 0.00014 0.00014 0.00007 0.00002 0.00003 0.00007 -0.00008 0.00018 0.00003 0.00038 0.00039 0.00040 0.00028 0.00030 0.00030 0.00033 0.00035 0.00035 0.00005 0.00010 0.00010 0.00015 0.00011 0.00009 0.00000 -0.00002 -0.00004 -0.00002 0.00002 0.00004 -0.00005 -0.00006 0.00010 0.00009 -0.00003 -0.00006 -0.00008 -0.00011 -0.00004 -0.00003 -0.00002 -0.00001 2.81922 1.87626 2.79984 2.80773 2.77271 2.91537 2.96565 2.92306 2.08736 2.96207 2.09073 2.09275 2.95766 2.93315 2.94286 2.08585 2.09059 2.08178 2.12015 2.11888 2.08970 2.70191 2.69925 2.69573 2.68232 2.88546 2.69138 2.86649 2.67890 2.92136 2.09135 2.09638 2.08902 2.09027 2.08928 2.11988 2.08810 2.65816 2.06734 2.66785 2.06544 2.65757 2.07389 2.66682 2.07319 2.66818 2.07049 2.66524 2.07063 2.07047 2.07057 1.87908 1.84796 2.01685 2.00300 1.94756 2.02334 1.91573 1.79579 1.89332 1.88114 2.04713 1.89966 1.91049 1.87429 1.86673 1.85636 1.81178 1.85942 1.88745 1.89343 1.93037 2.06355 1.84167 1.93313 1.93046 1.95674 1.92695 1.87579 1.79254 1.93844 1.96314 1.97443 1.91880 1.87766 1.82489 1.94379 1.92699 1.91758 1.97634 1.87541 2.23843 1.98863 2.05533 2.14992 2.06469 2.06358 2.20304 2.06981 2.01032 2.12939 2.08343 2.06794 2.02486 1.87712 1.91553 1.89917 1.88758 1.85207 1.93503 1.90104 1.96052 1.89802 1.90727 1.85954 1.91907 1.97648 1.91772 1.88113 1.88242 1.88425 2.14232 2.05700 2.08382 2.12748 2.06803 2.08738 2.14321 2.05991 2.08005 2.12616 2.06951 2.08750 2.08281 2.09418 2.10619 2.08997 2.09016 2.10294 2.07217 2.10104 2.10989 2.07559 2.10073 2.10686 -2.95046 -0.95331 1.28187 -0.77246 -2.88810 1.28945 -3.01043 1.15712 -0.94852 0.58798 -1.48199 2.71918 2.83413 0.76416 -1.31784 -3.07737 1.10039 -1.00807 1.04713 -1.05830 3.11644 -2.95413 -0.82307 1.19920 1.28121 -2.87091 -0.84864 -0.85469 1.27638 -2.98454 -2.45842 1.70352 -0.37436 -0.27753 -2.39877 1.80653 1.71222 -0.40903 -2.48691 2.76017 -1.43217 0.66725 0.62966 2.72050 -1.46327 -1.36894 0.72190 2.82132 -1.10752 -3.08026 0.91325 3.03156 1.05882 -1.23086 1.04478 -0.92795 3.06555 2.58516 -0.60083 -1.75708 1.34012 0.45799 -2.72799 -3.04035 0.21050 1.26980 -1.76254 -0.92749 2.32336 -0.17262 1.91506 -2.27116 1.93326 -2.26224 -0.16528 -2.25900 -0.17132 1.92565 -0.00345 3.13293 -3.09919 0.03718 -3.13703 0.01482 -0.03483 3.11702 0.17592 -3.04162 -3.07486 -0.00922 3.05731 -0.05849 0.01948 -3.09632 0.52679 2.65708 -1.61868 -2.60974 -0.47945 1.52798 -0.01341 3.13531 3.12354 -0.01093 1.09963 -3.09570 -1.03990 -1.96666 0.12120 2.17699 -0.00115 -3.13732 3.06717 -0.06900 -1.36118 2.83235 0.80897 2.80344 0.71378 -1.30960 0.79887 -1.29078 2.96902 0.00659 -3.13780 3.13777 -0.00662 -0.01909 3.13879 3.09644 -0.02888 -0.01521 3.14075 3.11917 -0.00805 0.00183 3.14030 3.13794 -0.00677 0.01858 -3.13746 -3.12020 0.00695 0.00806 -3.13040 3.13325 -0.00521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000007 0.003603 0.000688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.864547e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 40 7 8 15 4 6 7 24 5 25 26 9 10 8 27 28 29 30 31 32 11 16 12 17 13 18 14 19 14 33 34 35 36 37 38 39 20 41 21 42 22 43 23 44 22 45 23 46 47 48 1.4918 0.9929 1.4817 1.4857 1.4672 1.5428 1.5694 1.5468 1.1046 1.5674 1.1064 1.1074 1.5652 1.5522 1.5573 1.1038 1.1063 1.1016 1.1219 1.1213 1.1058 1.4298 1.4284 1.4265 1.4194 1.5269 1.4242 1.5169 1.4176 1.5459 1.1067 1.1094 1.1055 1.1061 1.1056 1.1218 1.105 1.4066 1.094 1.4118 1.093 1.4063 1.0975 1.4112 1.0971 1.4119 1.0957 1.4104 1.0957 1.0956 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 5 7 7 8 4 4 4 6 6 7 3 3 3 5 5 25 1 1 1 4 4 9 3 3 3 8 8 27 2 2 2 3 3 29 2 2 2 6 6 31 5 5 11 5 5 12 9 9 13 10 10 14 11 11 11 14 14 33 12 12 12 13 13 35 2 2 2 37 37 38 9 9 20 10 10 21 11 11 22 12 12 23 16 16 22 17 17 23 18 18 20 19 19 21 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 8 15 15 6 7 24 7 24 24 5 25 26 25 26 26 4 9 10 9 10 10 8 27 28 27 28 28 3 29 30 29 30 30 6 31 32 31 32 32 11 16 16 12 17 17 13 18 18 14 19 19 14 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 107.6647 105.8728 115.5599 114.7693 111.5766 115.9379 109.7652 102.8921 108.4795 107.7791 117.3021 108.8354 109.4607 107.3807 106.9709 106.3525 103.8173 106.5285 108.1449 108.4899 110.591 118.2366 105.5202 110.7608 110.6082 112.1096 110.4042 107.478 102.7057 111.0663 112.4731 113.1326 109.9363 107.5822 104.5532 111.3705 110.4149 109.8646 113.2381 107.4547 128.2592 113.9333 117.762 123.1878 118.2922 118.2333 126.2211 118.5923 115.1859 122.0041 119.3725 118.4841 116.0085 107.5493 109.7553 108.8165 108.1543 106.1155 110.8687 108.9209 112.3301 108.7515 109.2762 106.5435 109.9565 113.2456 109.8743 107.7794 107.856 107.9587 122.7455 117.8578 119.3942 121.896 118.4888 119.599 122.7965 118.023 119.1792 121.8207 118.5722 119.6064 119.3364 119.9876 120.6757 119.7468 119.756 120.4905 118.7265 120.3805 120.8878 118.9215 120.3638 120.7145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 40 40 40 8 8 8 15 15 15 7 7 7 15 15 15 7 7 7 8 8 8 6 6 6 7 7 7 24 24 24 4 4 4 7 7 7 24 24 24 4 4 4 6 6 6 24 24 24 3 3 3 25 25 25 26 26 26 1 1 4 4 10 10 1 1 4 4 9 9 3 3 3 27 27 27 28 28 28 5 5 16 16 5 5 11 11 5 5 17 17 5 5 12 12 9 9 9 18 18 18 9 9 13 13 10 10 10 19 19 19 10 10 14 14 11 11 11 33 33 33 34 34 34 9 9 41 41 10 10 42 42 11 11 43 43 12 12 44 44 16 16 45 45 17 17 46 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 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 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 19 19 19 19 14 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 4 9 10 3 29 30 3 29 30 6 31 32 6 31 32 37 38 39 37 38 39 5 25 26 5 25 26 5 25 26 8 27 28 8 27 28 8 27 28 2 29 30 2 29 30 2 29 30 1 9 10 1 9 10 1 9 10 11 16 11 16 11 16 12 17 12 17 12 17 2 31 32 2 31 32 2 31 32 13 18 13 18 20 41 20 41 14 19 14 19 21 42 21 42 14 33 34 14 33 34 22 43 22 43 13 35 36 13 35 36 23 44 23 44 12 35 36 12 35 36 12 35 36 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 -169.0406 -54.6063 73.4607 -44.2762 -165.5021 73.8572 -172.506 66.2681 -54.3726 33.7376 -84.8542 155.8496 162.435 43.8431 -75.4531 -176.303 63.0643 -57.7394 60.0161 -60.6166 178.5797 -169.2373 -47.146 68.705 73.4306 -164.4782 -48.6271 -48.953 73.1382 -171.0108 -140.811 97.6539 -21.4047 -15.8491 -137.3842 103.5572 98.1528 -23.3823 -142.4409 158.1146 -82.0832 38.207 36.0524 155.8547 -83.8552 -78.4584 41.3438 161.6339 -63.4785 -176.5052 52.306 173.6825 60.6559 -70.533 59.8559 -53.1708 175.6404 148.0634 -34.4713 -100.7187 76.7466 26.1874 -156.3473 -174.1653 12.1011 72.7806 -100.9529 -53.1139 133.1525 -9.9531 109.6567 -130.1961 110.704 -129.6862 -9.539 -129.4943 -9.8846 110.2626 -0.175 179.5165 -177.5568 2.1347 -179.7469 0.8437 -1.9959 178.5947 10.0933 -174.2651 -176.1697 -0.5281 175.1699 -3.3586 1.1213 -177.4073 30.2029 152.2558 -92.726 -149.4978 -27.4449 87.5733 -0.7735 179.6381 178.9515 -0.6369 62.9935 -177.3785 -59.5902 -112.6854 6.9426 124.7309 -0.0698 -179.7509 175.7255 -3.9555 -78.0115 162.2591 46.328 160.6091 40.8797 -75.0514 45.753 -73.9763 170.0925 0.3744 -179.7885 179.7751 -0.3878 -1.0996 179.834 177.4131 -1.6533 -0.8694 179.9525 178.7145 -0.4637 0.1075 179.929 179.7853 -0.3931 1.0663 -179.7599 -178.7696 0.4042 0.4639 -179.357 179.5233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:15,22,23,20,21,18,19,16,17,13,14,6,8,4,7,3,11,12,9,10,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3/rA:48ONCCCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s3;s2s6;s5;s5;s9;s10;s11;s12s13;s2;s9;s10;s11;s12;s16;s17;s18s20;s19s21;s3;s4;s4;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.462104 0.000000 3.021321 2.365621 0.000000 2.408161 3.771628 1.542763 0.000000 1.491806 4.730664 2.656185 1.567435 0.000000 4.492933 2.407337 1.569419 2.573711 4.015352 0.000000 2.996154 1.481666 1.546823 2.619230 3.376892 2.437009 0.000000 5.158183 1.485697 2.489227 3.763909 5.081810 1.557309 2.367860 0.000000 2.450255 6.090108 3.978177 2.542174 1.565163 5.103087 4.712908 6.270659 0.000000 2.465144 5.078197 3.084238 2.564641 1.552172 4.459914 3.935582 5.537699 2.675395 0.000000 3.781018 7.269957 5.012104 3.574817 2.695444 5.999403 5.965831 7.324396 1.429776 3.243214 0.000000 3.824759 5.959375 3.841349 3.295482 2.620739 4.909427 4.999499 6.177805 3.285887 1.426527 3.267826 0.000000 4.598649 7.652250 5.319915 4.102479 3.301228 6.236493 6.486738 7.661273 2.637395 3.152108 1.526929 2.522192 0.000000 4.528949 6.720505 4.412052 3.506081 3.088496 5.191958 5.751750 6.646875 3.129093 2.574799 2.606043 1.516896 1.545896 0.000000 5.296987 1.467245 3.743818 5.022864 5.866179 3.752980 2.494811 2.487306 7.177814 6.290654 8.451723 7.290696 8.953570 8.108594 0.000000 2.696503 6.371442 4.558062 3.162757 2.510756 5.588600 4.956732 6.564193 1.428383 3.890198 2.446858 4.682523 3.900064 4.515279 7.258735 0.000000 2.709310 4.919317 3.482219 3.481271 2.551956 4.946489 3.895039 5.707785 3.822933 1.419422 4.516283 2.442436 4.429317 3.853547 5.958378 4.829854 0.000000 4.826543 8.445485 6.239806 4.731200 3.954444 7.127610 7.114716 8.435777 2.453906 4.642439 1.424206 4.648758 2.492140 3.818115 9.563776 2.777132 5.860578 0.000000 4.907702 6.585676 4.739070 4.529368 3.903397 5.726637 5.819452 6.883166 4.655671 2.455264 4.540909 1.417598 3.543302 2.522226 7.889460 6.044088 2.793378 5.858022 0.000000 4.056445 7.691612 5.888141 4.441442 3.848031 6.789686 6.302901 7.789664 2.488474 5.120958 2.856731 5.731867 4.376415 5.308327 8.535503 1.406636 6.109238 2.424884 7.082022 0.000000 4.114309 5.684967 4.473322 4.679902 3.871122 5.775537 4.925347 6.483758 5.054040 2.474979 5.508750 2.840910 5.081384 4.354665 6.700190 6.162426 1.411778 6.856647 2.430199 7.390549 0.000000 4.961493 8.653280 6.632240 5.108055 4.425897 7.494734 7.282855 8.664756 2.871187 5.433196 2.485131 5.721956 3.822906 5.028624 9.625926 2.432764 6.552942 1.406324 7.005257 1.411946 7.696048 0.000000 5.042738 6.480240 5.024560 5.116633 4.408968 6.129534 5.806156 7.036178 5.401669 2.861716 5.526167 2.472003 4.724927 3.837716 7.640793 6.687471 2.440935 6.862768 1.411231 7.822967 1.410378 7.901564 0.000000 3.320286 2.733342 1.104580 2.180082 2.839636 2.186807 2.157820 3.041865 4.295956 2.663960 5.173389 3.274770 5.198351 4.111680 4.131108 5.125694 2.850562 6.515194 3.914032 6.479632 3.593341 7.091487 4.068793 0.000000 3.366819 4.462148 2.169412 1.106386 2.171869 2.698835 3.532259 4.149912 2.741311 2.859335 3.364073 3.090170 3.645338 2.889859 5.806696 3.558277 4.009953 4.496092 4.332457 4.652282 5.040589 5.056857 5.177594 2.591209 0.000000 2.593885 3.965522 2.178296 1.107444 2.167169 2.882333 2.793645 3.866214 2.671775 3.498467 3.827913 4.298368 4.673750 4.334602 5.028682 2.764208 4.362807 4.733302 5.588442 3.945403 5.648745 4.810776 6.173629 3.088274 1.772133 0.000000 5.183013 3.107655 2.215736 3.147821 4.485953 1.103779 3.308474 2.222044 5.569394 4.621871 6.265945 4.771574 6.240980 5.004827 4.479463 6.257581 5.131692 7.444579 5.402455 7.437373 5.740342 7.982439 5.864714 2.348951 2.957347 3.680473 0.000000 4.726214 3.225688 2.215665 2.597245 4.161646 1.106289 3.063641 2.202361 4.949611 4.881398 5.792994 5.279785 6.167810 5.272252 4.413905 5.276404 5.589543 6.764521 6.262164 6.334916 6.538508 7.026391 6.840937 3.036577 2.535088 2.568038 1.782048 0.000000 2.648557 2.140634 2.223761 3.099958 3.347813 3.409253 1.101622 3.340673 4.765162 3.689538 6.035536 4.903714 6.531543 5.878766 2.831457 5.049977 3.299618 7.218636 5.604152 6.427633 4.297678 7.408587 5.370552 2.429121 4.091779 3.398815 4.142350 4.097050 0.000000 2.956828 2.173700 2.198847 2.742137 3.523034 2.881623 1.121948 2.767867 4.590914 4.456656 5.932461 5.584837 6.693097 6.160733 2.774518 4.511435 4.576600 6.919547 6.570900 5.764350 5.756149 6.876649 6.661986 3.076076 3.712547 2.457514 3.919413 3.132639 1.794169 0.000000 5.515944 2.163027 3.167511 4.160790 5.539495 2.206629 2.853482 1.121290 6.556877 6.241776 7.659769 6.945757 8.166463 7.282728 2.674647 6.625854 6.499966 8.641598 7.779632 7.747982 7.400865 8.706886 8.000082 3.942236 4.565809 3.958006 3.012536 2.331061 3.883482 2.811148 0.000000 6.138033 2.139229 3.335849 4.679744 5.987605 2.237632 3.314190 1.105826 7.216447 6.256697 8.190458 6.754016 8.384080 7.239176 2.887272 7.602157 6.354661 9.339128 7.293974 8.829252 6.945659 9.646886 7.395804 3.629296 4.927684 4.886886 2.415022 2.915219 4.164920 3.832571 1.795549 0.000000 5.609275 8.515143 6.154276 4.899961 4.288788 6.896571 7.396310 8.382296 3.452231 4.220115 2.139003 3.446257 1.106690 2.172134 9.844892 4.546508 5.511894 2.538766 4.321249 4.753403 6.095283 3.925473 5.596514 6.077792 4.275437 5.379606 6.829880 6.710393 7.528789 7.558165 8.839663 9.070816 0.000000 4.837134 8.158322 5.905085 4.796146 3.723649 6.972326 6.962865 8.330508 3.174866 3.264301 2.169629 2.636155 1.109360 2.165446 9.418975 4.414165 4.303971 2.987828 3.347551 4.874153 4.773410 4.290087 4.377482 5.647999 4.497640 5.428660 6.969647 7.024312 6.839139 7.232561 8.901891 9.043944 1.771160 0.000000 5.591617 7.469509 5.227423 4.478942 4.166858 5.843566 6.629901 7.315016 4.207929 3.465336 3.510624 2.147210 2.170383 1.105463 8.893226 5.580350 4.588960 4.550505 2.563006 6.282687 4.802120 5.851562 3.973931 4.806676 3.754933 5.333950 5.467897 5.950859 6.770128 7.118309 8.007000 7.785201 2.373700 2.578062 0.000000 4.494558 6.217245 3.885421 2.933784 3.006081 4.423646 5.321320 5.943078 3.069424 2.917282 2.766612 2.190779 2.177688 1.106135 7.627128 4.313828 4.261674 3.910532 3.298650 5.125106 4.929928 4.966201 4.547216 3.782959 2.070530 3.677176 4.245882 4.357465 5.648699 5.655320 6.497015 6.539882 2.601367 3.076133 1.772554 0.000000 6.326189 2.117193 4.478196 5.861924 6.792194 4.203196 3.436369 2.754074 8.135328 7.102799 9.359907 7.992310 9.766431 8.809019 1.105608 8.279346 6.741053 10.502358 8.480329 9.557008 7.335854 10.614696 8.194811 4.751558 6.536455 5.923485 4.748263 4.903155 3.799210 3.803526 2.958733 2.719399 10.630757 10.246909 9.512689 8.299362 0.000000 5.448792 2.170363 4.143821 5.203020 6.102168 4.069682 2.845981 2.816214 7.252701 6.772618 8.576863 7.829999 9.242522 8.521279 1.121802 7.121608 6.573186 9.570337 8.576724 8.302631 7.466533 9.476510 8.430345 4.762147 6.012981 4.964766 4.947983 4.474512 3.307978 2.664876 2.539787 3.369254 10.097909 9.769631 9.370158 7.965888 1.799514 0.000000 5.162823 2.115679 4.145193 5.365130 5.934622 4.504760 2.746784 3.432267 7.291268 6.252372 8.596284 7.354602 9.103048 8.325474 1.104973 7.372517 5.697879 9.727583 7.873282 8.673189 6.377642 9.785920 7.454315 4.381467 6.252414 5.435392 5.207814 5.230651 2.633936 3.084017 3.718336 3.844028 10.063563 9.449418 9.134107 7.976718 1.786764 1.801054 0.000000 0.992882 5.370075 3.974806 3.276735 2.027368 5.467648 3.922395 6.136339 2.551941 2.731018 3.736008 4.051702 4.590406 4.778105 6.122016 2.729976 2.841524 4.664356 5.059445 3.931117 4.167653 4.766286 5.125612 4.152021 4.125973 3.448312 6.113200 5.690360 3.419883 3.864855 6.493531 7.103869 5.614027 4.635302 5.824592 4.932392 7.161991 6.269461 5.867849 0.000000 2.277312 5.715810 4.220307 3.053691 2.615951 5.262468 4.301603 6.016376 2.167365 4.100855 3.431020 5.123736 4.792839 5.184105 6.449659 1.093992 4.816923 3.871110 6.449899 2.164722 6.215014 3.422723 6.927383 4.907862 3.725146 2.455315 6.075393 4.995272 4.384911 3.703010 5.995581 7.096127 5.521502 5.279023 6.280208 4.909830 7.501489 6.229296 6.533304 2.461193 0.000000 2.244886 4.540075 3.480598 3.598962 2.707910 5.013014 3.446634 5.535106 4.020006 2.165494 4.966703 3.428692 5.170400 4.734699 5.377379 4.741715 1.092981 6.227442 3.885859 6.057064 2.170721 6.706679 3.428954 3.058420 4.373837 4.286746 5.395477 5.660951 2.633925 4.035336 6.239131 6.256317 6.270940 5.079597 5.564866 5.019073 6.235423 5.933413 4.984255 2.354689 4.504053 0.000000 5.820240 9.360645 7.090616 5.609036 4.852754 7.915856 8.068193 9.293768 3.439879 5.320773 2.168283 5.068581 2.622369 4.058608 10.533120 3.874525 6.552622 1.097455 6.135360 3.418743 7.403970 2.164967 7.228564 7.280521 5.231208 5.694362 8.121238 7.547124 8.174946 7.934024 9.536951 10.145967 2.244394 3.000023 4.556363 4.260390 11.442570 10.578485 10.710866 5.628662 4.968479 7.033490 0.000000 5.906693 7.425698 5.544664 5.293524 4.783616 6.346550 6.741001 7.577053 5.352292 3.442275 4.990107 2.168134 3.740214 2.692390 8.774439 6.774859 3.890435 6.203031 1.097086 7.704314 3.425437 7.459169 2.173696 4.731715 4.901858 6.341384 5.876023 6.821949 6.611611 7.491593 8.479613 7.903583 4.274402 3.543337 2.259223 3.496998 9.304031 9.471474 8.822856 6.058998 7.280989 4.982866 6.303383 0.000000 4.634859 8.096739 6.512584 5.151774 4.681215 7.348539 6.735144 8.205797 3.472746 6.038816 3.952175 6.752662 5.471680 6.375580 8.793858 2.172487 6.929075 3.426135 8.106761 1.095656 8.253861 2.184618 8.784858 7.204863 5.455689 4.479189 8.092567 6.833055 6.874532 6.044194 8.031092 9.275789 5.819636 5.952351 7.359388 6.134836 9.830834 8.431406 8.926411 4.502112 2.491218 6.743773 4.334566 8.764902 0.000000 4.689521 5.933454 5.119942 5.508657 4.725508 6.409640 5.301743 6.902782 5.953678 3.459781 6.495409 3.936513 6.135055 5.450282 6.766089 6.952119 2.174684 7.814199 3.430184 8.196002 1.095731 8.581822 2.181294 4.239080 5.977654 6.421511 6.408590 7.254600 4.523986 6.162919 7.833645 7.305936 7.157551 5.764836 5.876252 6.009293 7.348622 7.592150 6.291324 4.682610 6.894347 2.495601 8.386719 4.340338 8.996435 0.000000 6.008861 9.683315 7.689986 6.162024 5.521036 8.490977 8.321641 9.653845 3.966705 6.508182 3.471731 6.736063 4.667622 5.954415 10.624011 3.433410 7.619316 2.176399 7.984194 2.186860 8.737593 1.095646 8.907544 8.173431 6.068645 5.803002 8.977566 7.956428 8.461487 7.859195 9.635644 10.638391 4.579736 5.079591 6.690994 5.896420 11.616190 10.418687 10.794675 5.768186 4.337937 7.766246 2.495539 8.374047 2.533396 9.617102 0.000000 6.099815 7.250479 5.967249 6.165210 5.504213 6.975660 6.712538 7.814376 6.475418 3.957371 6.519321 3.461229 5.599088 4.701950 8.365489 7.770761 3.439548 7.820852 2.180683 8.883287 2.183647 8.907122 1.095696 4.951210 6.183953 7.235195 6.609725 7.739462 6.249901 7.625138 8.827953 8.061628 6.383783 5.168282 4.637071 5.441365 8.828856 9.226062 8.142034 6.152427 8.017189 4.341329 8.104798 2.507119 9.853531 2.525989 9.889246 0.000000 0.3430656 0.1970806 0.1497717 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15862 LenP2D= 49965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.48D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 272 273 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.463468991083 -943.618789871413 -0.155320880330 -943.862591083505 -0.243801212092 -943.870406449944 -0.007815366439 -943.880933509051 -0.010527059108 -943.882523435007 -0.001589925955 -943.882557803158 -0.000034368152 -943.882565997924 -0.000008194766 -943.882266054261 0.000299943663 -943.882278406666 -0.000012352406 -943.882276390228 0.000002016438 -943.882278847362 -0.000002457134 -943.882278857922 -0.000000010561 -943.882278858675 -0.000000000753 -943.882278858826 -0.000000000151 -943.882278858819 0.000000000007 -943.882278858845 -0.000000000026 -943.882278859 17 9.403826735051e+02 -6.159057862371e+03 2.292989064086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 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. -7.29526707e-01 -1.22255845e-01 1.19637766e-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 8 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 0.020110437 0.020178683 -0.007824158 0.014656454 -0.000276006 -0.002829939 -0.004558352 -0.002829874 0.001134423 0.008039241 -0.002047723 -0.002611196 -0.014617801 -0.004328013 0.003490945 0.000211381 0.003520295 0.013595394 0.014636232 -0.005352233 0.004449103 0.006168952 -0.005084018 0.008371300 -0.004985959 0.002120021 0.005208991 -0.001591417 -0.005074471 -0.003414135 -0.012832894 -0.003952307 0.000772538 0.001812368 -0.007730155 0.011266018 -0.007805829 0.005919902 0.007186318 0.005945669 -0.010048907 -0.000924734 0.008660413 -0.010726386 -0.002416846 0.010697013 0.003633101 -0.002333652 -0.005466188 0.002038013 -0.011337171 -0.000160480 -0.003002276 0.002373439 -0.004688427 0.001064573 0.004719425 0.011874078 0.011870028 -0.005260019 0.005824135 0.003924160 -0.008945591 -0.019190732 -0.004465809 0.002931503 0.002636015 -0.016496986 0.003514743 -0.003164315 -0.004781769 -0.006527368 -0.006503379 -0.003892783 0.003281490 -0.003423774 0.005075006 -0.003400358 -0.000351505 -0.002341526 0.004863187 -0.003960150 0.004590425 0.003594257 -0.006280651 -0.003892422 -0.005882236 -0.007542711 0.011258224 -0.003443580 0.002251688 0.014517253 -0.001889585 0.007890664 -0.000297083 0.001239606 -0.007690448 0.001032833 0.000070032 0.001875566 -0.007571704 -0.002408198 0.000467897 -0.005063161 0.002264609 -0.001635642 0.008928739 0.003406269 0.006274875 0.000373560 0.002317565 -0.002829848 0.015264356 -0.002424238 -0.001219618 -0.002731903 -0.006024143 -0.009747186 -0.003884056 -0.011324694 0.005953438 -0.002476158 -0.001402460 0.000254462 0.009061485 0.000648111 -0.001807829 -0.005520813 0.002826932 -0.004033030 -0.001447940 0.005365826 0.000355976 0.006613508 -0.001867089 0.004649892 -0.000547645 -0.004508253 -0.007142432 0.002008986 -0.000063816 0.001983750 -0.007129022 0.000171435 0.020178683 0.006745437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.907717441231 -943.907748909804 -0.000031468574 -943.907748521885 0.000000387919 -943.907749046401 -0.000000524516 -943.907749062727 -0.000000016325 -943.907749065840 -0.000000003114 -943.907749066096 -0.000000000256 -943.907749066179 -0.000000000083 -943.907749066150 0.000000000029 -943.907749066 9 9.389397861568e+02 -6.067525877525e+03 2.248063916999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759690 -13.968894 -9.972203 -9.918152 -9.916934 -9.912654 -9.911655 -9.904817 -9.903340 -9.903047 -9.902911 -9.902663 -9.901947 -9.901595 -9.901516 -9.901154 -9.898964 -9.896976 -9.896913 -9.893622 -9.892178 -9.887386 -9.882124 -0.931503 -0.829019 -0.786711 -0.774219 -0.726196 -0.721899 -0.693656 -0.684078 -0.674511 -0.654756 -0.643903 -0.625512 -0.595896 -0.582197 -0.560746 -0.539198 -0.535065 -0.519528 -0.508517 -0.498841 -0.490289 -0.465202 -0.453774 -0.432911 -0.428104 -0.418706 -0.414311 -0.410285 -0.403286 -0.388466 -0.384444 -0.380595 -0.374749 -0.369912 -0.366645 -0.360366 -0.350734 -0.347239 -0.340185 -0.336692 -0.328062 -0.321010 -0.316926 -0.311084 -0.307089 -0.300053 -0.297101 -0.295583 -0.289255 -0.286748 -0.284695 -0.271565 -0.265313 -0.259171 -0.234685 -0.220027 -0.216490 -0.213730 -0.212138 -0.144105 -0.043789 -0.037172 -0.034783 -0.032405 0.049973 0.079258 0.082097 0.085023 0.092536 0.096559 0.099346 0.105610 0.107277 0.111719 0.119272 0.119780 0.129558 0.132121 0.135758 0.138770 0.141483 0.144095 0.146604 0.148127 0.154690 0.158677 0.161289 0.164545 0.175127 0.176854 0.181943 0.185410 0.191870 0.193577 0.197540 0.202900 0.213889 0.215178 0.217332 0.224493 0.227292 0.236408 0.242797 0.247290 0.250645 0.257731 0.260264 0.265572 0.272066 0.274544 0.277625 0.283249 0.287056 0.289932 0.294522 0.299936 0.310382 0.320170 0.327291 0.332009 0.334572 0.337793 0.342913 0.346230 0.350119 0.354515 0.358071 0.363551 0.368719 0.372454 0.376992 0.377532 0.386212 0.386838 0.391639 0.400640 0.406149 0.409831 0.414820 0.416180 0.422398 0.427759 0.431263 0.437671 0.439103 0.451298 0.453671 0.459698 0.470862 0.476969 0.483073 0.491766 0.497402 0.499395 0.512290 0.520767 0.528196 0.530572 0.532427 0.549505 0.558826 0.574292 0.593839 0.601146 0.612152 0.620220 0.625821 0.630899 0.640352 0.662667 0.669522 0.679161 0.685129 0.696738 0.717766 0.728688 0.742377 0.766515 0.779685 0.798181 0.817390 0.830479 0.845842 0.859642 0.874471 0.896639 0.912339 0.914024 0.916612 0.922906 0.929616 0.949652 0.960867 0.963996 0.971343 0.993577 1.001604 1.005166 1.016173 1.028842 1.041125 1.045300 1.058160 1.065624 1.085277 1.099329 1.116314 1.121987 1.129978 1.149078 1.166600 1.171381 1.179996 1.187430 1.199780 1.212324 1.239209 1.244088 1.257231 1.271743 1.287396 1.289427 1.299701 1.322216 1.349528 1.378885 1.394839 1.435417 1.482895 1.496019 1.514029 1.552107 1.585853 1.815447 22.317940 22.400766 22.516176 22.546221 22.580123 22.583611 22.587363 22.591106 22.609776 22.626534 22.656082 22.678852 22.682268 22.692182 22.710472 22.715700 22.720280 22.732982 22.757153 22.795677 22.805510 31.554378 41.574237 29.117043 22.049067 15.959864 15.954985 15.954468 15.954044 15.953617 15.955318 15.956392 15.955479 15.958737 15.955324 15.954158 15.955790 15.954484 15.955578 15.953896 15.953928 15.957828 15.957631 15.955470 15.957646 15.957392 2.463161 1.682704 1.489470 1.486643 1.460200 1.493980 1.557879 1.590535 1.608767 1.533822 1.543988 1.505826 1.528863 1.491651 1.484480 1.470581 1.490203 1.332307 1.544221 1.416779 1.306047 1.302049 1.083968 1.234844 1.059012 1.229205 1.222865 1.180249 1.320202 1.199704 1.256215 1.245052 1.265200 1.224346 1.169514 1.213712 1.197410 1.142994 1.216028 1.184727 1.187556 1.355340 1.434790 1.152810 1.102357 1.294520 1.365874 1.391403 1.402250 1.455316 1.535923 1.450785 1.671851 1.210877 1.847745 1.181557 1.250339 1.462391 1.408499 1.640169 1.441111 1.414221 1.444254 1.407745 1.574821 1.229435 1.525586 1.207559 1.137614 1.541234 1.423388 1.263968 1.183380 1.548418 1.319977 1.192770 1.246589 1.187674 1.170417 1.161754 1.133756 1.159586 1.100508 1.276533 1.371992 1.335554 1.152702 1.329915 1.376185 1.307293 1.308754 1.399205 1.584579 1.676096 1.294016 1.412582 1.372273 1.538418 1.502610 1.178681 1.321453 1.438496 1.254211 1.413730 1.201501 1.244670 1.215721 1.235635 1.498076 1.264242 1.561228 1.354267 1.361617 1.377791 1.397862 1.481746 1.653875 1.306336 1.579626 1.495678 1.591593 1.699176 1.980709 1.560093 1.864134 1.762308 1.906770 2.010313 1.709840 1.959118 1.713886 1.975599 1.883975 1.804982 1.778646 2.131474 1.763370 1.741266 1.957584 1.862730 1.883810 2.164101 1.927895 1.844180 2.065205 2.039445 2.381839 2.232485 2.251264 2.162323 1.830060 1.924972 1.888215 2.097804 1.989017 2.142671 2.146995 1.897112 2.164018 1.946442 1.962211 1.922853 2.057217 1.974557 2.022670 2.885348 3.039403 2.740181 2.363989 2.243246 2.068745 2.228217 2.316720 2.203233 2.771187 2.115733 2.195728 2.334618 2.279309 2.241248 2.453534 2.312332 2.700012 2.663098 2.892425 2.767563 2.881552 2.848806 2.814118 2.855430 2.964064 2.987581 2.851257 2.875205 2.844394 2.986320 2.862351 2.963726 2.911616 2.943914 2.533524 2.997772 2.889554 2.720174 2.777099 2.836373 2.791389 2.762845 2.775975 2.696072 2.609545 2.819630 2.657701 2.766309 2.771206 2.602124 2.699964 2.771836 2.945409 2.835606 3.068313 2.987293 2.846537 2.851777 2.881772 2.986513 3.091480 2.930718 3.009029 2.959369 3.080801 3.881756 3.062883 5.110035 57.410816 57.407545 57.403088 57.413157 57.408897 57.402989 57.404445 57.403921 57.410628 57.410730 57.396164 57.399583 57.396872 57.383166 57.396070 57.396944 57.388528 57.392562 57.399446 57.385654 57.387735 80.072812 105.844875 9.389397861568D+02 PT10154.500S 2017-05-15T13:54:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O 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 -0.456294 -0.047201 -0.058805 -0.623819 0.169361 -0.518447 -0.422844 -0.407018 0.178314 0.177129 0.266303 0.347139 -0.590845 -0.659341 -0.656589 -0.385068 -0.349865 -0.413728 -0.469641 -0.261384 -0.271514 -0.253167 -0.242463 0.296147 0.236700 0.243223 0.227586 0.222035 0.255368 0.197091 0.180217 0.225199 0.222680 0.253307 0.223664 0.233049 0.223799 0.186460 0.225176 0.345447 0.279994 0.260170 0.237639 0.240786 0.233623 0.234601 0.234445 0.231378 0.00000 -9.91265 -9.91166 -9.90482 -9.90334 -9.90305 -9.90291 -9.90266 -9.90195 -9.90160 -9.90152 -9.90115 -9.89896 -9.89698 -9.89691 -9.89362 -9.89218 -9.88739 -9.88212 -0.93150 -0.82902 -0.78671 -0.77422 -0.72620 -0.72190 -0.69366 -0.68408 -0.67451 -0.65476 -0.64390 -0.62551 -0.59590 -0.58220 -0.56075 -0.53920 -0.53506 -0.51953 -0.50852 -0.49884 -0.49029 -0.46520 -0.45377 -0.43291 -0.42810 -0.41871 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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 1.13236 0.85938 0.94233 0.94588 1.19202 1.27728 0.96497 0.42228 0.49755 0.23656 1.15941 0.83088 0.83530 0.72819 0.92917 1.19124 0.88965 0.09289 0.36654 0.04778 1.17433 0.81401 0.72487 0.57653 0.85336 0.92164 0.84116 0.02018 0.13502 -0.01052 1.17432 0.81395 0.72431 0.68577 0.86803 0.90372 0.88223 0.10569 0.23211 0.17201 1.17451 0.81361 0.72738 0.70611 0.87461 0.86953 0.74569 -0.00403 -0.01373 0.00403 1.17431 0.81418 0.72389 0.63735 0.86106 0.90500 0.88747 0.10891 0.20639 0.17531 1.17437 0.81413 0.73416 0.63160 0.78594 0.92017 0.91476 0.04752 0.22388 0.17077 1.17437 0.81421 0.73276 0.61895 0.90387 0.91139 0.80168 0.15295 0.20234 0.06996 1.17441 0.81376 0.74561 0.47913 0.87505 0.88938 0.80891 -0.15322 -0.04929 0.22923 1.17438 0.81375 0.74663 0.47778 0.82994 0.87997 0.87479 0.10268 -0.09539 -0.00385 1.17441 0.81380 0.75261 0.45559 0.90433 0.87505 0.79245 -0.17452 -0.00914 0.12422 1.17439 0.81379 0.75248 0.43432 0.81792 0.91194 0.85438 0.10572 -0.14618 -0.05552 1.17426 0.81413 0.72259 0.67015 0.88359 0.88588 0.90604 0.14939 0.17748 0.19405 1.17423 0.81412 0.71765 0.71885 0.86250 0.93434 0.88873 0.10937 0.25310 0.16130 1.17429 0.81436 0.73448 0.68200 0.88184 0.89408 0.90321 0.16416 0.19574 0.18718 1.17438 0.81399 0.75160 0.54752 0.93505 0.88921 0.79134 0.13419 0.08301 0.25436 1.17438 0.81398 0.75099 0.55817 0.80851 0.92615 0.88128 0.18379 0.05981 0.22769 1.17438 0.81398 0.75153 0.55837 0.91108 0.89781 0.80577 0.14157 0.10490 0.24891 1.17439 0.81400 0.75197 0.55902 0.82139 0.91165 0.88079 0.20194 0.11899 0.21106 1.17439 0.81412 0.75163 0.54171 0.90738 0.91072 0.79375 -0.00579 0.16778 0.21118 1.17440 0.81412 0.75283 0.54026 0.81983 0.91047 0.87816 0.21599 0.01066 0.13736 1.17441 0.81412 0.75463 0.54038 0.92555 0.89510 0.78655 0.11829 0.05878 0.18424 1.17441 0.81413 0.75458 0.53834 0.81031 0.93014 0.86572 0.16165 0.13680 0.05662 0.51761 0.20915 0.51582 0.26442 0.51273 0.24586 0.51663 0.25875 0.51610 0.26602 0.51785 0.23155 0.51095 0.31422 0.51248 0.31256 0.51774 0.26189 0.51514 0.26592 0.51043 0.24727 0.51540 0.26774 0.51373 0.26425 0.51349 0.26627 0.50854 0.31000 0.51324 0.26234 0.48630 0.17060 0.51314 0.19831 0.51345 0.21420 0.51710 0.25151 0.51711 0.24956 0.51633 0.25558 0.51618 0.25665 0.51619 0.25492 0.51612 0.25753 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 O 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 -0.470620 -0.071059 -0.050574 -0.562142 0.102279 -0.493863 -0.417295 -0.382471 0.187040 0.199335 0.291195 0.336758 -0.577560 -0.634192 -0.631324 -0.374654 -0.384738 -0.408311 -0.445196 -0.266864 -0.254093 -0.252051 -0.242704 0.273232 0.219757 0.241406 0.224612 0.217878 0.250595 0.174827 0.174959 0.220378 0.218941 0.242304 0.216860 0.222022 0.220239 0.181465 0.224421 0.343098 0.288548 0.272343 0.231389 0.233335 0.228090 0.227166 0.228889 0.226348 0.00000 -7.29889222e-01 -1.21370999e-01 2.12641855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8552 -0.3085 0.5405 1.9568 -135.2513 -129.5307 -132.2291 1.3141 -3.3986 -2.7924 -2.9143 2.8063 0.1079 1.3141 -3.3986 -2.7924 -76.1232 -25.8153 -10.5384 -10.4822 20.0196 10.5860 0.7289 -10.7712 -1.5590 19.9285 -5956.3074 -3108.3942 -1031.8766 -195.0099 -49.1209 -300.6300 -48.2799 2.9537 -7.6180 -1521.7940 -1201.3148 -730.8758 -21.0635 -7.5986 -68.3537 0 -943.9077491 3.31E-9 1.355E-5 -2.166691,2.0864379,0.0802531,0.9769711,-2.5267886,-2.0760625 C01 [X(C21H25N1O1)] -0.7298892 -0.121371 0.2126419 @ 0.000042793 0.000026104 -0.000042060 -0.000029256 -0.000013474 -0.000037532 0.000023813 -0.000009074 0.000039543 0.000004340 0.000026443 0.000024894 -0.000054671 -0.000050310 0.000043091 0.000001597 0.000005021 -0.000026115 0.000033541 0.000030279 0.000007605 -0.000010138 0.000006831 0.000015056 0.000027759 0.000019528 -0.000007417 0.000007734 0.000005411 -0.000015538 0.000003695 -0.000013488 -0.000001643 -0.000000885 0.000016496 0.000003550 -0.000005058 0.000012428 0.000003270 0.000004283 -0.000005020 0.000001697 -0.000009227 0.000000442 0.000007730 -0.000002281 -0.000005932 -0.000002544 -0.000015196 -0.000004661 0.000001211 -0.000006783 -0.000006538 0.000005418 -0.000009111 -0.000011827 0.000002713 -0.000001064 0.000005968 0.000003726 0.000005770 0.000009364 -0.000009145 -0.000003054 0.000002466 -0.000008704 -0.000002904 -0.000005886 0.000014709 -0.000008122 -0.000002406 0.000005516 0.000000748 -0.000003115 -0.000011556 -0.000005070 -0.000004809 -0.000022411 -0.000002386 -0.000001409 0.000003745 -0.000000680 -0.000000057 0.000011470 -0.000005207 -0.000012405 -0.000004353 -0.000006342 -0.000001124 -0.000007837 0.000010602 0.000000080 -0.000000914 -0.000000952 -0.000002328 -0.000000855 -0.000001391 0.000003766 0.000007351 -0.000000877 0.000002477 0.000003607 -0.000001772 0.000000100 0.000002135 0.000001326 -0.000002664 -0.000000976 -0.000000324 -0.000003913 -0.000002476 -0.000001699 -0.000001250 -0.000003687 0.000006834 -0.000002539 -0.000006805 0.000002919 -0.000005674 0.000003118 -0.000000152 0.000001055 -0.000001066 0.000004781 -0.000005270 -0.000002564 -0.000000976 0.000003976 0.000000490 0.000001058 -0.000000037 0.000003619 0.000001458 0.000000182 -0.000008686 0.000003041 -0.000002631 0.000005743 -0.000001571 0.000003468 -0.000000506 -0.000000942 -0.000004045 0.000004386 282.2307999999998 AuxInfo=1/0/N:15,22,23,20,21,18,19,16,17,13,14,6,8,4,7,3,11,12,9,10,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3/rA:48ONCCCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s3;s2s6;s5;s5;s9;s10;s11;s12s13;s2;s9;s10;s11;s12;s16;s17;s18s20;s19s21;s3;s4;s4;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000049409 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:15,22,23,20,21,18,19,16,17,13,14,6,8,4,7,3,11,12,9,10,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3/rA:48ONCCCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s3;s2s6;s5;s5;s9;s10;s11;s12s13;s2;s9;s10;s11;s12;s16;s17;s18s20;s19s21;s3;s4;s4;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4510.inp" -scrdir="/scratch/" chk=000049409-Freq.chk nprocshared=8 mem=31GB #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 000049409 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 16 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000407 0.000095 0.111370 0.024971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.650926e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1936.6143932066 280 652 280 83 83 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:15,22,23,20,21,18,19,16,17,13,14,6,8,4,7,3,11,12,9,10,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3/rA:48ONCCCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s3;s2s6;s5;s5;s9;s10;s11;s12s13;s2;s9;s10;s11;s12;s16;s17;s18s20;s19s21;s3;s4;s4;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.462104 0.000000 3.021321 2.365621 0.000000 2.408161 3.771628 1.542763 0.000000 1.491806 4.730663 2.656185 1.567434 0.000000 4.492933 2.407337 1.569419 2.573711 4.015352 0.000000 2.996153 1.481667 1.546824 2.619230 3.376892 2.437010 0.000000 5.158183 1.485697 2.489227 3.763910 5.081810 1.557310 2.367861 0.000000 2.450256 6.090107 3.978176 2.542174 1.565163 5.103087 4.712908 6.270659 0.000000 2.465144 5.078197 3.084238 2.564641 1.552172 4.459914 3.935582 5.537699 2.675395 0.000000 3.781018 7.269957 5.012104 3.574816 2.695444 5.999403 5.965831 7.324397 1.429775 3.243214 0.000000 3.824760 5.959375 3.841349 3.295483 2.620739 4.909427 4.999499 6.177805 3.285887 1.426527 3.267826 0.000000 4.598650 7.652250 5.319914 4.102479 3.301228 6.236492 6.486738 7.661273 2.637394 3.152108 1.526929 2.522192 0.000000 4.528949 6.720504 4.412051 3.506081 3.088496 5.191958 5.751750 6.646875 3.129092 2.574799 2.606042 1.516896 1.545895 0.000000 5.296986 1.467245 3.743818 5.022864 5.866178 3.752981 2.494811 2.487307 7.177814 6.290654 8.451722 7.290696 8.953570 8.108594 0.000000 2.696503 6.371443 4.558063 3.162757 2.510757 5.588601 4.956732 6.564194 1.428384 3.890199 2.446858 4.682524 3.900064 4.515279 7.258735 0.000000 2.709310 4.919317 3.482218 3.481271 2.551955 4.946489 3.895039 5.707785 3.822932 1.419421 4.516282 2.442436 4.429317 3.853547 5.958378 4.829854 0.000000 4.826544 8.445485 6.239806 4.731201 3.954445 7.127610 7.114716 8.435778 2.453907 4.642440 1.424207 4.648758 2.492140 3.818114 9.563776 2.777132 5.860578 0.000000 4.907702 6.585676 4.739070 4.529368 3.903397 5.726637 5.819452 6.883166 4.655670 2.455264 4.540909 1.417598 3.543302 2.522225 7.889459 6.044088 2.793378 5.858022 0.000000 4.056445 7.691612 5.888140 4.441441 3.848031 6.789686 6.302900 7.789664 2.488474 5.120958 2.856731 5.731867 4.376414 5.308327 8.535503 1.406635 6.109237 2.424885 7.082021 0.000000 4.114309 5.684967 4.473321 4.679902 3.871122 5.775537 4.925347 6.483758 5.054040 2.474979 5.508750 2.840910 5.081385 4.354666 6.700189 6.162426 1.411778 6.856647 2.430199 7.390549 0.000000 4.961493 8.653280 6.632240 5.108056 4.425897 7.494734 7.282855 8.664757 2.871187 5.433197 2.485132 5.721957 3.822906 5.028624 9.625926 2.432764 6.552942 1.406325 7.005257 1.411946 7.696049 0.000000 5.042739 6.480240 5.024560 5.116634 4.408969 6.129535 5.806157 7.036178 5.401670 2.861717 5.526167 2.472003 4.724928 3.837717 7.640793 6.687472 2.440936 6.862769 1.411233 7.822967 1.410378 7.901565 0.000000 3.320286 2.733342 1.104580 2.180083 2.839636 2.186807 2.157821 3.041865 4.295956 2.663961 5.173389 3.274771 5.198351 4.111680 4.131108 5.125695 2.850562 6.515194 3.914033 6.479632 3.593341 7.091488 4.068793 0.000000 3.366819 4.462147 2.169411 1.106386 2.171868 2.698835 3.532259 4.149912 2.741311 2.859335 3.364072 3.090170 3.645338 2.889859 5.806695 3.558277 4.009952 4.496093 4.332456 4.652282 5.040588 5.056857 5.177594 2.591209 0.000000 2.593885 3.965522 2.178296 1.107444 2.167168 2.882334 2.793645 3.866214 2.671775 3.498467 3.827913 4.298369 4.673750 4.334602 5.028681 2.764208 4.362807 4.733302 5.588442 3.945403 5.648745 4.810777 6.173630 3.088275 1.772134 0.000000 5.183013 3.107655 2.215736 3.147821 4.485952 1.103779 3.308474 2.222044 5.569393 4.621871 6.265945 4.771574 6.240980 5.004827 4.479463 6.257582 5.131692 7.444579 5.402454 7.437372 5.740341 7.982439 5.864714 2.348950 2.957346 3.680473 0.000000 4.726214 3.225688 2.215665 2.597245 4.161645 1.106289 3.063641 2.202361 4.949611 4.881398 5.792994 5.279785 6.167810 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9.226062 8.142034 6.152427 8.017189 4.341329 8.104798 2.507118 9.853531 2.525990 9.889245 0.000000 C21H25NO 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 0 282.2307999999998 AuxInfo=1/0/N:15,22,23,20,21,18,19,16,17,13,14,6,8,4,7,3,11,12,9,10,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3/rA:48ONCCCCCCC3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s2s3;s2s6;s5;s5;s9;s10;s11;s12s13;s2;s9;s10;s11;s12;s16;s17;s18s20;s19s21;s3;s4;s4;s6;s6;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s15;s1;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3430656 0.1970806 0.1497717 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= 17766 NPrTT= 89811 LenC2= 15862 LenP2D= 49965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.48D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 271 272 273 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -943.525138816106 -943.666614754829 -0.141475938723 -943.881661050920 -0.215046296091 -943.891933053564 -0.010272002644 -943.905819589170 -0.013886535606 -943.907774833900 -0.001955244731 -943.907822726567 -0.000047892666 -943.907829367020 -0.000006640453 -943.907788036301 0.000041330718 -943.907788236500 -0.000000200198 -943.907788567843 -0.000000331343 -943.907788909088 -0.000000341244 -943.907788918220 -0.000000009132 -943.907788919231 -0.000000001011 -943.907788919384 -0.000000000153 -943.907788919388 -0.000000000003 -943.907788919405 -0.000000000018 -943.907788919 17 9.389397461112e+02 -6.067526041421e+03 2.248064113184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189584. IVT= 258234 IEndB= 258234 NGot= 4160749568 MDV= 3386653865 LenX= 3386653865 LenY= 3386575024 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945376. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 4.02D+02 6.25D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 7.01D+01 1.32D+00. 144 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 3.11D-01 4.21D-02. 144 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 6.93D-05 6.45D-04. 76 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.24D-08 9.29D-06. 5 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.62D-12 9.22D-08. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.26D-15 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 660 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.805 -18.295 251.238 25.988 10.402 180.287 393.666 -26.485 458.605 79.264 36.364 344.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4531.700S 2017-05-17T06:32:04.000+02:00 -18.75970 -13.96888 -9.97219 -9.91814 -9.91692 -9.91266 -9.91166 -9.90481 -9.90334 -9.90305 -9.90291 -9.90265 -9.90194 -9.90161 -9.90151 -9.90116 -9.89895 -9.89698 -9.89691 -9.89363 -9.89217 -9.88740 -9.88213 -0.93150 -0.82902 -0.78671 -0.77421 -0.72620 -0.72190 -0.69366 -0.68408 -0.67451 -0.65476 -0.64390 -0.62551 -0.59590 -0.58220 -0.56075 -0.53920 -0.53506 -0.51952 -0.50852 -0.49884 -0.49029 -0.46520 -0.45377 -0.43291 -0.42811 -0.41871 -0.41431 -0.41028 -0.40328 -0.38846 -0.38444 -0.38059 -0.37475 -0.36991 -0.36665 -0.36037 -0.35073 -0.34724 -0.34018 -0.33669 -0.32806 -0.32101 -0.31692 -0.31108 -0.30709 -0.30005 -0.29710 -0.29558 -0.28925 -0.28675 -0.28470 -0.27157 -0.26532 -0.25918 -0.23468 -0.22003 -0.21648 -0.21373 -0.21213 -0.14410 -0.04379 -0.03717 -0.03478 -0.03240 0.04998 0.07926 0.08210 0.08503 0.09253 0.09654 0.09934 0.10562 0.10728 0.11171 0.11928 0.11977 0.12956 0.13212 0.13576 0.13877 0.14149 0.14410 0.14661 0.14812 0.15470 0.15867 0.16129 0.16455 0.17513 0.17685 0.18194 0.18542 0.19187 0.19359 0.19755 0.20291 0.21389 0.21518 0.21733 0.22449 0.22729 0.23641 0.24280 0.24729 0.25066 0.25774 0.26027 0.26557 0.27206 0.27453 0.27764 0.28325 0.28706 0.28993 0.29452 0.29995 0.31042 0.32015 0.32730 0.33201 0.33455 0.33782 0.34291 0.34622 0.35014 0.35450 0.35808 0.36356 0.36872 0.37247 0.37700 0.37754 0.38622 0.38687 0.39167 0.40066 0.40617 0.40981 0.41481 0.41617 0.42244 0.42776 0.43126 0.43768 0.43911 0.45131 0.45368 0.45970 0.47087 0.47698 0.48309 0.49179 0.49740 0.49940 0.51234 0.52078 0.52820 0.53056 0.53244 0.54950 0.55878 0.57428 0.59381 0.60113 0.61215 0.62022 0.62584 0.63090 0.64037 0.66267 0.66952 0.67918 0.68515 0.69673 0.71779 0.72870 0.74233 0.76656 0.77965 0.79819 0.81739 0.83048 0.84585 0.85963 0.87448 0.89664 0.91233 0.91403 0.91661 0.92291 0.92962 0.94965 0.96088 0.96399 0.97134 0.99357 1.00160 1.00516 1.01619 1.02884 1.04113 1.04527 1.05816 1.06564 1.08530 1.09934 1.11631 1.12200 1.12998 1.14909 1.16661 1.17138 1.18001 1.18741 1.19978 1.21232 1.23921 1.24409 1.25723 1.27175 1.28737 1.28943 1.29972 1.32223 1.34955 1.37889 1.39486 1.43541 1.48291 1.49603 1.51402 1.55212 1.58584 1.81546 22.31795 22.40077 22.51617 22.54622 22.58013 22.58362 22.58737 22.59111 22.60977 22.62653 22.65608 22.67886 22.68227 22.69218 22.71047 22.71570 22.72028 22.73298 22.75716 22.79569 22.80551 31.55439 41.57424 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 O 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 -0.470668 -0.071008 -0.050915 -0.561830 0.102449 -0.494061 -0.417515 -0.382222 0.187472 0.199489 0.290992 0.336350 -0.577476 -0.634145 -0.631304 -0.374864 -0.384788 -0.408221 -0.445255 -0.266859 -0.254044 -0.252090 -0.242708 0.273338 0.219702 0.241371 0.224654 0.217930 0.250652 0.174869 0.174950 0.220314 0.218902 0.242275 0.216861 0.222047 0.220229 0.181476 0.224424 0.343104 0.288588 0.272371 0.231354 0.233333 0.228076 0.227151 0.228887 0.226364 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 O N C C C C C C C C C C C C C C C C C C C C C -0.127564 -0.071008 0.222423 -0.100756 0.102449 -0.051477 0.008006 0.013041 0.187472 0.199489 0.290992 0.336350 -0.116299 -0.195237 -0.005175 -0.086275 -0.112417 -0.176867 -0.211922 -0.038783 -0.026893 -0.023203 -0.016343 0.00000 7.41563325e-01 1.19468862e-02 2.05409107e-01 2.47804904e+02 -1.82953269e+01 2.51238210e+02 2.59882216e+01 1.04020027e+01 1.80287035e+02 -9.7487 -3.6513 -0.0004 -0.0004 0.0002 11.1935 17.6839 39.3275 48.5954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2434 39.2052 48.4579 57.7332 72.2285 98.3221 111.8206 135.8557 160.3002 169.1216 218.6687 238.4282 241.3151 265.3235 283.7131 300.1623 304.6776 311.7543 339.3479 349.7115 370.8197 396.7265 424.4444 435.7693 449.6743 473.6355 507.4064 515.8024 534.0372 552.0384 566.3045 585.8075 611.1159 619.5546 645.5285 669.7424 736.6930 760.9374 766.4287 769.1025 776.1031 785.7812 799.3819 820.1249 852.8552 865.5658 879.4779 887.0761 908.4894 927.0176 935.5862 957.1797 961.9378 969.1346 972.4250 974.3950 995.2109 995.9091 1002.1299 1028.8880 1043.9973 1053.6019 1060.7805 1065.6425 1082.4188 1097.6496 1106.0775 1111.9553 1126.7085 1146.6870 1159.3899 1160.5436 1165.9249 1175.4677 1176.6523 1186.1688 1198.1119 1211.3933 1216.2948 1220.3841 1231.4885 1243.9156 1255.0883 1268.4947 1275.5801 1282.1815 1290.4731 1293.4588 1313.1651 1327.2044 1330.5313 1344.5721 1357.7389 1359.5684 1375.4246 1378.8211 1426.1489 1430.7394 1432.2920 1442.3836 1456.0294 1463.5468 1471.5168 1472.6098 1477.4323 1478.1421 1480.5606 1489.4843 1496.2194 1581.2992 1588.7952 1605.9389 1609.6990 2830.0059 2830.7164 2850.5903 2967.4396 2987.1679 2994.8508 2999.0845 3011.6307 3014.8255 3020.7398 3026.1103 3046.0532 3050.3379 3064.6951 3069.7817 3073.9378 3111.5373 3115.8848 3130.3046 3131.7509 3149.9495 3153.2378 3164.3280 3170.6005 3530.1928 3.7049 3.9086 2.7753 4.3694 2.6725 3.8275 3.1924 2.5505 3.2663 3.5524 3.5470 1.4166 1.9695 3.4808 3.7985 3.0420 4.5294 2.6920 2.7892 2.6513 2.3732 1.7315 1.9225 3.3760 2.8490 2.9338 3.5729 4.0709 3.8512 3.9389 4.3236 2.9594 4.5666 4.0823 4.5311 4.9261 3.1560 3.1619 1.5158 1.3766 3.4629 2.9759 1.5453 2.3949 3.9758 2.5634 1.3372 1.4603 2.3184 2.3819 2.6920 1.7194 1.7404 1.9467 1.8163 1.7794 1.3286 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