Gaussian 09 GINC-KIMIK2031 CBGUSER 000101616 EM64L-G09RevD.01 27-Jul-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 310.2408999999998 0 1 AuxInfo=1/0/N:11,22,25,20,21,23,24,8,16,17,18,19,6,7,9,10,14,15,4,5,12,13,3,1,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3,22.3,25.1/rA:52OO1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s3;s1s9;s2s10;s12;s13;s14;s14;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31387.inp" -scrdir="/scratch/" chk=000101616.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 000101616 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 12 42 13 4 5 11 6 9 26 7 10 27 8 28 29 8 30 31 32 33 12 34 35 13 36 37 38 39 40 14 41 15 16 17 18 19 20 43 21 44 23 45 24 46 22 47 22 48 49 25 50 25 51 52 1.4287 0.9725 1.2289 1.482 1.4819 1.4639 1.539 1.5328 1.096 1.5391 1.5328 1.1002 1.5255 1.097 1.097 1.5256 1.0968 1.0968 1.0971 1.0957 1.529 1.0986 1.0976 1.5139 1.0974 1.0947 1.0941 1.0935 1.0942 1.511 1.0956 1.4927 1.3852 1.3852 1.376 1.3759 1.3949 1.0861 1.3949 1.0837 1.395 1.085 1.3949 1.0857 1.3947 1.0861 1.3949 1.0862 1.0861 1.3947 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 4 4 5 3 3 3 6 6 9 3 3 3 7 7 10 4 4 4 8 8 28 5 5 5 8 8 30 6 6 6 7 7 32 4 4 4 12 12 34 5 5 5 13 13 36 3 3 3 38 38 39 1 1 1 9 9 14 2 2 10 12 12 16 13 13 18 14 14 20 14 14 21 15 15 23 15 15 24 16 16 22 17 17 22 20 20 21 18 18 25 19 19 25 23 23 24 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 42 5 11 11 6 9 26 9 26 26 7 10 27 10 27 27 8 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 38 39 40 39 40 40 9 14 41 14 41 41 10 15 15 16 17 17 18 19 19 20 43 43 21 44 44 23 45 45 24 46 46 22 47 47 22 48 48 21 49 49 25 50 50 25 51 51 24 52 52 107.5685 109.8612 113.7605 113.7734 112.7756 113.5075 106.2449 110.5541 105.4592 107.7493 112.7766 113.5046 106.5591 110.5527 106.8344 106.0744 111.3509 109.9737 110.5052 108.8578 109.4996 106.5219 111.3373 110.5776 109.9431 109.5339 108.8619 106.4522 111.4555 109.189 110.033 109.1775 110.0254 106.8419 112.7435 110.4803 110.5532 108.8409 111.1469 102.5988 111.7018 109.4003 110.2804 106.9545 111.0387 107.3004 113.0 112.2349 111.3991 107.7178 108.0088 103.9821 108.4804 108.004 106.579 114.0758 110.294 109.1131 122.6435 119.2557 118.1008 119.3065 119.3052 121.3883 118.6174 118.6067 122.7758 119.3086 121.2613 119.4301 119.3096 123.3717 117.2932 118.613 122.9101 118.4649 118.6139 122.1269 119.2582 119.9962 119.9991 120.0048 119.9932 120.041 119.9647 120.0042 119.9981 119.9976 119.9925 120.0227 119.9843 119.9951 120.008 119.9968 120.0096 119.9984 119.9919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 42 42 42 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 9 9 9 26 26 26 3 3 3 6 6 6 26 26 26 3 3 3 10 10 10 27 27 27 3 3 3 7 7 7 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 5 5 36 36 37 37 1 1 9 9 41 41 2 2 10 10 12 12 17 17 12 12 16 16 13 13 19 19 13 13 18 18 14 14 43 43 14 14 44 44 15 15 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 50 50 19 19 51 51 1 1 1 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 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 9 14 41 6 9 26 6 9 26 7 10 27 7 10 27 38 39 40 38 39 40 8 28 29 8 28 29 8 28 29 12 34 35 12 34 35 12 34 35 8 30 31 8 30 31 8 30 31 13 36 37 13 36 37 13 36 37 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 1 14 41 1 14 41 1 14 41 2 15 2 15 2 15 16 17 16 17 16 17 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 24 46 24 46 22 47 22 47 22 48 22 48 25 50 25 50 25 51 25 51 21 49 21 49 20 49 20 49 24 52 24 52 23 52 23 52 59.646 -176.2367 -59.1086 57.3413 -175.9412 -57.7115 -71.5124 55.2051 173.4348 -57.3555 175.9305 59.551 71.4912 -55.2228 -171.6023 65.0591 -56.9935 -173.133 -61.7783 176.1691 60.0296 -54.8067 -175.5587 67.1202 176.9179 56.1658 -61.1553 60.7183 -60.0338 -177.3549 53.2871 -68.743 178.3829 -178.8367 59.1332 -53.7409 -64.0701 173.8998 61.0257 54.8284 -67.1832 175.5562 -176.9004 61.088 -56.1726 -61.9148 176.0737 58.813 -56.497 -174.7201 67.4886 175.629 57.4059 -60.3853 60.1668 -58.0563 -175.8475 50.7551 -69.9418 173.0943 172.1598 51.4629 -65.501 -71.7527 167.5505 50.5865 -50.7606 69.943 -173.1042 71.8534 -167.4429 -50.4902 -172.1211 -51.4175 65.5353 -179.7901 59.794 -63.4082 -56.8402 -177.256 59.5417 55.4378 -64.9781 171.8197 -29.4665 150.5695 90.2086 -89.7554 -153.0246 27.0115 89.3057 -90.6805 -150.0125 30.0014 -26.1718 153.8421 -149.9566 30.0485 30.0086 -149.9863 -179.9796 -0.0304 0.0062 179.9554 179.987 1.8773 0.0012 -178.1085 -179.9914 1.2885 0.0033 -178.7167 -179.9993 0.3604 0.0059 -179.6343 -0.0098 179.9793 -179.9599 0.0292 -0.005 -179.6029 178.2186 -1.3792 -0.0068 -179.7279 178.7709 -0.9502 -0.0117 -179.9258 179.6391 -0.275 0.006 179.9084 -179.9831 -0.0807 0.0014 -179.901 179.5996 -0.3028 0.001 -179.945 179.7222 -0.2238 0.0083 179.9543 179.9225 -0.1315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 312 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 18226 LenP2D= 56210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.97D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00257 0.00363 0.00457 0.00499 0.00548 0.00608 0.00861 0.00890 0.01112 0.01413 0.01687 0.01921 0.02098 0.02129 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02172 0.02188 0.02206 0.02225 0.02251 0.02281 0.02301 0.02357 0.02389 0.02596 0.03310 0.03468 0.03545 0.03885 0.03977 0.04096 0.04463 0.04794 0.04801 0.04826 0.05017 0.05167 0.05457 0.05571 0.05761 0.06135 0.06347 0.06830 0.07234 0.07479 0.07541 0.07915 0.07973 0.08202 0.08244 0.08405 0.08649 0.08902 0.10720 0.12345 0.12654 0.12868 0.13875 0.14725 0.15733 0.15875 0.15979 0.15988 0.16000 0.16000 0.16001 0.16001 0.16012 0.16030 0.16067 0.16141 0.16191 0.17487 0.17926 0.19276 0.19925 0.20773 0.21186 0.21944 0.21984 0.22000 0.22027 0.23072 0.23471 0.24007 0.24937 0.25009 0.26026 0.26982 0.27227 0.28357 0.28780 0.28924 0.29198 0.29655 0.29909 0.31179 0.31344 0.32901 0.33669 0.33754 0.33880 0.33943 0.34001 0.34012 0.34032 0.34035 0.34046 0.34103 0.34162 0.34202 0.34242 0.34273 0.34397 0.34488 0.35125 0.35195 0.35261 0.35270 0.35273 0.35276 0.35278 0.35314 0.35398 0.35548 0.36304 0.36890 0.37109 0.38019 0.39328 0.42479 0.42547 0.43177 0.43427 0.46015 0.46468 0.46491 0.46556 0.47787 0.48137 0.49484 0.50334 0.52735 0.89279 RFO step: Lambda=-5.43058036D-08. 1 2 3 0.00186308 0.00000106 0.00000000 0.00000052 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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-0.00005 -0.00008 0.00006 -0.00001 -0.00002 -0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00001 0.00000 0.00000 -0.00002 0.00007 0.00009 0.00010 0.00012 0.00007 0.00007 0.00013 0.00014 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00006 -0.00004 -0.00007 -0.00005 -0.00001 -0.00005 -0.00001 2.79956 1.87220 2.39781 2.84427 2.83522 2.79551 2.93891 2.91448 2.09761 2.93750 2.92661 2.09700 2.92783 2.09301 2.09603 2.92982 2.09604 2.09355 2.09703 2.09165 2.93869 2.10065 2.09206 2.89953 2.09274 2.08287 2.10894 2.08480 2.08452 2.87805 2.09571 2.84005 2.67839 2.67793 2.68609 2.68950 2.67107 2.07149 2.67034 2.06807 2.66850 2.06957 2.66004 2.06922 2.67298 2.07076 2.67433 2.07201 2.07173 2.67210 2.07019 2.67733 2.07000 2.07075 1.89207 1.89761 2.00333 2.01197 1.94852 1.97077 1.83195 1.96274 1.87373 1.86650 1.96241 1.95205 1.83738 1.96739 1.88595 1.84877 1.92819 1.91362 1.91556 1.91959 1.92264 1.86316 1.92396 1.91884 1.91591 1.92099 1.91888 1.86441 1.95196 1.89751 1.92741 1.89795 1.92398 1.86238 1.99876 1.92251 1.88975 1.90005 1.88763 1.85981 1.92125 1.87416 1.93735 1.87925 1.97414 1.87341 2.01362 1.90840 1.91662 1.87628 1.88518 1.85707 1.90725 1.86871 1.92031 1.96677 1.89594 1.90473 2.07156 2.09594 2.11566 2.09520 2.10533 2.08227 2.15000 2.05705 2.07606 2.10118 2.09288 2.08911 2.09903 2.07451 2.10920 2.10187 2.10296 2.07804 2.10486 2.06039 2.11793 2.09743 2.08366 2.10208 2.09972 2.09047 2.09298 2.08670 2.09841 2.09806 2.09631 2.09239 2.09448 2.09510 2.09398 2.09411 2.09207 2.09502 2.09609 0.94056 3.07567 -1.13967 1.05936 -2.99202 -0.96509 -1.22310 1.00871 3.03563 -1.05711 2.99190 0.99213 1.22064 -1.01353 -3.01329 1.14710 -0.96968 -3.00120 -1.07855 3.08786 1.05634 -0.99350 -3.11190 1.12999 3.05358 0.93518 -1.10611 1.00528 -1.11312 3.12877 0.94190 -1.20643 3.04935 -3.11695 1.01791 -1.00949 -1.06436 3.07050 1.04310 0.97911 -1.14172 3.09538 -3.07802 1.08434 -0.96174 -1.04108 3.12128 1.07520 -1.03953 -3.08059 1.15981 3.01214 0.97108 -1.07171 0.95322 -1.08784 -3.13063 0.90204 -1.19390 3.05156 3.01690 0.92096 -1.11677 -1.21727 2.96998 0.93225 -0.88978 1.20590 -3.04124 1.22976 -2.95775 -0.92170 -3.00429 -0.90861 1.12743 -3.08128 1.12674 -0.98602 -0.92090 -2.99606 1.17437 1.09328 -0.98188 -3.09465 -0.96112 2.17262 1.07675 -2.07269 -3.13950 -0.00575 2.62137 -0.55056 -1.56432 1.54693 0.54342 -2.62851 -2.89600 0.23159 0.25355 -2.90205 3.10233 -0.03514 -0.00932 3.13639 -3.10735 0.06607 0.00413 -3.10564 3.12549 0.01137 -0.00196 -3.11608 -3.13740 0.00449 -0.00920 3.13270 0.00672 -3.14005 -3.13897 -0.00256 0.00368 -3.13150 3.11281 -0.02237 0.01158 -3.12926 3.12609 -0.01475 0.01070 -3.13104 -3.13120 0.01024 0.00113 3.13525 -3.13523 -0.00111 -0.00631 -3.14043 3.12886 -0.00526 -0.01010 3.13388 3.13073 -0.00846 -0.00100 3.13820 3.14075 -0.00324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.009367 0.001863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.238854e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 12 42 13 4 5 11 6 9 26 7 10 27 8 28 29 8 30 31 32 33 12 34 35 13 36 37 38 39 40 14 41 15 16 17 18 19 20 43 21 44 23 45 24 46 22 47 22 48 49 25 50 25 51 52 1.4815 0.9907 1.2688 1.5051 1.5004 1.4793 1.5552 1.5423 1.11 1.5544 1.5487 1.1097 1.5493 1.1076 1.1092 1.5504 1.1092 1.1079 1.1097 1.1068 1.555 1.1116 1.1071 1.5344 1.1074 1.1022 1.116 1.1032 1.1031 1.523 1.109 1.503 1.4174 1.4171 1.4214 1.4232 1.4135 1.0962 1.4131 1.0944 1.4121 1.0952 1.4077 1.095 1.4145 1.0958 1.4152 1.0965 1.0963 1.414 1.0955 1.4168 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 4 4 5 3 3 3 6 6 9 3 3 3 7 7 10 4 4 4 8 8 28 5 5 5 8 8 30 6 6 6 7 7 32 4 4 4 12 12 34 5 5 5 13 13 36 3 3 3 38 38 39 1 1 1 9 9 14 2 2 10 12 12 16 13 13 18 14 14 20 14 14 21 15 15 23 15 15 24 16 16 22 17 17 22 20 20 21 18 18 25 19 19 25 23 23 24 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 42 5 11 11 6 9 26 9 26 26 7 10 27 10 27 27 8 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 38 39 40 39 40 40 9 14 41 14 41 41 10 15 15 16 17 17 18 19 19 20 43 43 21 44 44 23 45 45 24 46 46 22 47 47 22 48 48 21 49 49 25 50 50 25 51 51 24 52 52 108.4038 108.7237 114.7789 115.2712 111.6394 112.9203 104.9677 112.4488 107.3621 106.9413 112.4366 111.8374 105.277 112.7346 108.0541 105.9232 110.4818 109.6428 109.7554 109.9821 110.1566 106.7494 110.2288 109.9496 109.7778 110.0641 109.9414 106.8196 111.8383 108.7216 110.4298 108.743 110.2386 106.7075 114.5251 110.1474 108.2663 108.8662 108.1578 106.5614 110.0658 107.3834 111.0047 107.6683 113.1223 107.3391 115.3725 109.3467 109.8179 107.5026 108.0108 106.3971 109.2772 107.0674 110.0196 112.6899 108.6345 109.1332 118.682 120.0853 121.2311 120.0418 120.6282 119.3075 123.1936 117.8523 118.9495 120.3865 119.9175 119.6956 120.2649 118.8606 120.8489 120.4287 120.4944 119.0585 120.6001 118.0583 121.3416 120.1748 119.3851 120.4394 120.3046 119.775 119.9193 119.5592 120.2289 120.2106 120.1095 119.8852 120.0054 120.0404 119.9765 119.9831 119.8665 120.0369 120.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 42 42 42 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 9 9 9 26 26 26 3 3 3 6 6 6 26 26 26 3 3 3 10 10 10 27 27 27 3 3 3 7 7 7 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 5 5 36 36 37 37 1 1 9 9 41 41 2 2 10 10 12 12 17 17 12 12 16 16 13 13 19 19 13 13 18 18 14 14 43 43 14 14 44 44 15 15 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 50 50 19 19 51 1 1 1 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 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 9 14 41 6 9 26 6 9 26 7 10 27 7 10 27 38 39 40 38 39 40 8 28 29 8 28 29 8 28 29 12 34 35 12 34 35 12 34 35 8 30 31 8 30 31 8 30 31 13 36 37 13 36 37 13 36 37 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 1 14 41 1 14 41 1 14 41 2 15 2 15 2 15 16 17 16 17 16 17 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 24 46 24 46 22 47 22 47 22 48 22 48 25 50 25 50 25 51 25 51 21 49 21 49 20 49 20 49 24 52 24 52 23 52 23 53.7843 176.1188 -65.406 60.6962 -171.4411 -55.3039 -70.0666 57.7961 173.9333 -60.5811 171.4014 56.8293 69.9138 -58.1037 -172.6758 65.711 -55.5736 -171.9685 -61.7986 176.9168 60.5219 -56.9176 -178.2933 64.7501 174.9673 53.5916 -63.365 57.6117 -63.764 179.2794 53.9747 -69.1173 174.7258 -178.5873 58.3206 -57.8362 -60.982 175.9259 59.7691 56.1107 -65.4041 177.3604 -176.3461 62.139 -55.0964 -59.6378 178.8474 61.6119 -59.5772 -176.5094 66.4436 172.5643 55.632 -61.4149 54.5966 -62.3356 -179.3826 51.6803 -68.4069 174.8392 172.8547 52.7675 -63.9864 -69.7501 170.1627 53.4088 -50.9841 69.0906 -174.2512 70.4627 -169.4626 -52.8045 -172.1363 -52.0616 64.5966 -176.5505 64.5521 -56.5056 -52.771 -171.6684 67.2738 62.6385 -56.2589 -177.3167 -55.1312 124.4109 61.6232 -118.8347 -179.9449 -0.4028 150.2296 -31.5086 -89.5928 88.669 31.1801 -150.5581 -165.9448 13.2573 14.5195 -166.2784 177.7497 -2.019 -0.535 179.6963 -178.0364 3.7857 0.2381 -177.9399 179.0848 0.6606 -0.109 -178.5332 -179.7629 0.2579 -0.5259 179.4949 0.3854 -179.9115 -179.8455 -0.1423 0.2098 -179.4218 178.351 -1.2806 0.6593 -179.2985 179.1059 -0.8519 0.6092 -179.3995 -179.4123 0.579 0.0652 179.6374 -179.6347 -0.0625 -0.3619 -179.9342 179.2692 -0.3031 -0.5778 179.5616 179.3799 -0.4806 -0.0542 179.8063 179.9545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:11,22,25,20,21,23,24,8,16,17,18,19,6,7,9,10,14,15,4,5,12,13,3,1,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3,22.3,25.1/rA:52OO1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s3;s1s9;s2s10;s12;s13;s14;s14;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2916214 0.1439558 0.1173265 -9.92095 -9.91385 -9.91267 -9.91220 -9.91160 -9.91080 -9.91008 -9.90793 -9.90415 -9.89993 -9.88924 -9.88651 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-0.00820 0.00184 -0.00206 0.00243 -0.00014 -0.00416 -0.00450 0.00005 0.00030 -0.00108 -0.00205 0.00188 0.01680 0.00119 0.00109 -0.00075 -0.01204 -0.00310 0.03723 -0.47381 0.01695 -0.01949 -0.39027 -0.17156 -0.10851 -0.14188 -0.01765 -0.31255 -0.29397 -0.50981 -0.22845 -0.21846 -0.23091 -0.20617 -0.06490 -0.25534 -0.05643 0.03287 -0.11790 -0.10184 -0.03980 -0.10813 0.12068 -0.18721 0.06208 0.14218 0.04739 0.03390 0.01531 -0.28690 0.15759 -0.46198 0.45902 -0.62731 0.43471 -0.57977 -0.25310 -0.29067 -0.03846 -0.01654 0.06148 -0.27506 -0.29162 -0.01192 0.02827 -0.27674 0.23674 -0.32730 -0.04565 0.08235 -0.14423 0.44839 -0.14891 -0.31002 -0.19848 -0.28868 -0.30290 -0.08167 0.09251 0.73696 -0.32688 -0.64844 -0.61488 2.34015 1.06789 -0.31595 -0.71443 0.39080 -0.34782 0.77699 0.66708 0.56815 0.13642 0.11286 0.10271 0.10591 -0.11079 -0.01872 -0.10088 -0.18344 -0.25427 0.14938 0.10604 0.00177 -0.03493 0.27993 -0.08804 -0.08469 -0.23027 -0.32323 0.29306 0.35612 0.25388 -0.17856 -0.21718 -0.24611 0.14522 0.05966 0.38218 -0.15810 0.84993 0.85338 -1.86535 1.33667 2.45115 0.01574 0.68338 -0.76417 -0.70706 0.19524 0.68329 -0.33011 -0.10592 -0.23271 0.18529 0.45595 -0.17291 0.31152 0.03580 0.15720 0.42087 0.29351 -0.14269 0.11488 0.00427 0.07850 -0.17695 -0.56636 0.31695 0.31077 -0.00034 0.04646 -0.39676 -0.31511 -0.20296 -0.38854 -0.45673 -0.09191 -0.65898 0.19643 0.30270 0.22205 -0.06038 0.14525 0.11157 -0.04933 0.24163 -0.14670 -0.03453 0.30166 -0.51202 -2.27811 -1.29135 -0.11750 -1.00410 0.94413 -0.84294 -0.65829 0.78028 -0.08087 -0.16446 -0.72498 0.17863 0.13935 2.57155 1.13433 0.49357 -0.77819 0.38667 -0.27421 0.14359 -0.15116 0.09715 -1.78650 1.12843 -0.22204 0.12412 -0.03400 -0.19134 0.03096 -0.06556 0.02218 0.04242 0.10028 0.00544 -0.00363 0.00351 0.07627 0.04811 0.01689 -0.02169 0.00485 0.01075 0.02783 0.06443 0.01589 0.01800 0.00405 -0.00164 0.00079 -0.02013 0.00606 0.00250 0.00078 -0.01023 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 52 H 1S 2S 1 -3.5713 -3.8199 -0.9088 5.3077 -140.6369 -141.6243 -144.6996 -7.6555 8.9030 -0.2318 1.6834 0.6959 -2.3793 -7.6555 8.9030 -0.2318 -136.9244 55.2796 -8.6087 -30.8336 -24.6909 32.3953 7.5546 0.5597 12.0184 46.2498 -7723.8288 -3564.9361 -1255.8011 -162.7357 297.0444 -23.1270 29.1533 -41.3793 35.1496 -1990.8842 -1635.9457 -828.5381 0.2641 90.6971 3.2697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:11,22,25,20,21,23,24,8,16,17,18,19,6,7,9,10,14,15,4,5,12,13,3,1,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3,22.3,25.1/rA:52OO1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s3;s1s9;s2s10;s12;s13;s14;s14;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2580174 0.1611424 0.1289768 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= 294 294 294 294 294 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 18379 LenP2D= 56782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.32D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 294 295 295 295 295 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1057.78145523761 -1057.95459854682 -0.173143309214 -1058.14569665020 -0.191098103375 -1055.08176591863 3.063930731570 -1057.88701550054 -2.805249581919 -1058.25212863957 -0.365113139022 -1058.26951944548 -0.017390805910 -1058.27104898171 -0.001529536234 -1058.27144357989 -0.000394598180 -1058.27144866615 -0.000005086258 -1058.27192105641 -0.000472390262 -1058.27193180789 -0.000010751484 -1058.27192936486 0.000002443030 -1058.27193238471 -0.000003019844 -1058.27193245214 -0.000000067434 -1058.27193245480 -0.000000002659 -1058.27193245493 -0.000000000131 -1058.27193245499 -0.000000000055 -1058.27193245504 -0.000000000055 -1058.27193246 19 1.054490959733e+03 -6.885037324539e+03 2.561913349876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40504497e+00 -1.50285665e+00 -3.57551956e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027187780 0.022162519 -0.015797450 0.036196083 0.027451331 0.018417265 -0.002666551 0.005779474 -0.005098293 0.008341034 -0.006895185 -0.001373312 -0.001113452 -0.001807087 0.009888217 0.001704366 -0.004480807 -0.001514172 -0.002326185 -0.004002180 0.001859745 0.001488691 -0.002383100 0.001286072 -0.010567895 -0.001464234 0.002939100 0.006373965 -0.000248719 -0.004900880 -0.004004228 0.002858087 -0.002452603 -0.006711848 -0.007160198 0.011631093 -0.025171989 -0.012462374 -0.013025340 -0.009115469 -0.019983336 -0.026417436 0.036162188 -0.021221072 0.014967196 -0.006575150 0.012065828 0.003379232 0.015561669 0.000054075 0.013311633 -0.027443207 -0.012165646 -0.001399374 -0.003155880 0.026914857 -0.013425116 -0.005955808 0.011164092 0.001323969 0.008890532 -0.002209108 0.006910517 0.003521090 0.006714616 0.010580293 -0.012108903 -0.008124578 0.002726073 0.001576910 0.012117687 -0.005794634 -0.011940891 0.004130509 -0.005105558 0.001126891 0.006632494 0.006540386 0.004890798 0.005117978 0.002679357 0.007444362 0.000357421 -0.001115795 -0.002078931 -0.002954590 -0.007362141 -0.004582172 -0.003248541 -0.006088226 -0.004797764 -0.001154145 0.006032185 0.003413290 0.002730368 0.006824053 0.001205623 -0.007337900 0.001224016 -0.005436839 -0.003281130 -0.006619501 0.005216092 0.002434892 0.005364776 -0.000664590 -0.005396440 0.006251278 -0.005279086 -0.002498347 -0.002791238 -0.002152479 -0.013260188 -0.006114042 0.006841766 0.002998474 -0.002760373 -0.006851003 0.001579200 0.003385191 -0.011979871 -0.001986142 0.005534597 -0.002414645 -0.006306655 -0.016475856 -0.004820071 -0.000475506 -0.004762097 0.000613203 -0.006706199 -0.004963022 0.003466308 -0.005594064 0.002739934 0.007212369 -0.000379902 0.003046433 -0.003185972 0.005613007 0.001883923 0.005151443 -0.001988485 0.004247157 0.001643403 0.003650179 0.005786979 -0.005967217 -0.003223369 0.000618652 -0.000416721 0.005741863 -0.003355527 -0.005745036 0.002130277 -0.002667341 0.036196083 0.009611495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1058.30438233033 -1058.30437035407 0.000011976255 -1058.30461747612 -0.000247122046 -1058.30462378568 -0.000006309564 -1058.30461994342 0.000003842266 -1058.30462699913 -0.000007055708 -1058.30462741559 -0.000000416462 -1058.30462742266 -0.000000007067 -1058.30462742288 -0.000000000226 -1058.30462742300 -0.000000000114 -1058.30462742 10 1.052768435565e+03 -6.883222120898e+03 2.561957416892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752016 -18.750562 -13.988899 -9.990487 -9.943392 -9.930317 -9.926306 -9.925111 -9.923856 -9.923439 -9.921717 -9.918726 -9.916156 -9.912584 -9.906929 -9.895582 -9.894923 -9.894794 -9.894063 -9.890886 -9.889421 -9.889109 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0.974425 0.982619 0.993164 0.997453 1.010234 1.026571 1.039703 1.045260 1.064075 1.067071 1.081505 1.088506 1.097764 1.113926 1.114332 1.131671 1.149633 1.154481 1.161764 1.172218 1.187587 1.198692 1.208669 1.214526 1.228201 1.233026 1.241939 1.283714 1.291759 1.303511 1.314109 1.353415 1.378279 1.381355 1.417047 1.428699 1.466190 1.496016 1.515797 1.561773 1.610892 1.764099 1.783889 22.311799 22.347457 22.475884 22.503939 22.542925 22.550342 22.582068 22.585462 22.587067 22.603968 22.629343 22.650391 22.668519 22.670115 22.679089 22.680060 22.685029 22.689072 22.702256 22.718648 22.764530 22.810094 31.575479 41.543592 41.584231 29.116569 29.118158 22.049067 15.956010 15.959161 15.958938 15.953610 15.954568 15.956013 15.958765 15.955588 15.955594 15.954356 15.956983 15.954372 15.954371 15.955756 15.958262 15.957255 15.957264 15.955946 15.956263 15.955753 15.954625 15.953809 2.605161 2.511904 1.653727 1.510089 1.504985 1.457671 1.453153 1.609683 1.596038 1.591906 1.552731 1.606890 1.515144 1.468380 1.562283 1.560836 1.461211 1.473960 1.431414 1.449409 1.349295 1.396724 1.235108 1.323193 1.047119 1.330813 1.156694 1.263397 1.179805 1.402931 1.134060 1.260015 1.226409 1.321210 1.192675 1.314046 1.414441 1.324525 1.180020 1.317470 1.352639 1.315651 1.423373 1.135436 1.280419 1.241190 1.468790 1.355337 1.332740 1.470057 1.335565 1.325570 1.227064 1.309324 1.406181 1.383225 1.318734 1.435086 1.856951 1.179513 1.332041 1.944316 1.213891 2.239255 1.463865 1.774426 1.732571 1.378533 1.436285 1.373698 1.716067 1.357166 1.269578 1.130389 1.387507 1.330348 1.451404 1.212776 1.374726 1.299335 1.270912 1.370817 1.279776 1.168823 1.342476 1.252569 1.239325 1.308165 1.349458 1.334044 1.215288 1.277491 1.237682 1.267094 1.153912 1.235237 1.405656 1.333943 1.333748 1.479187 1.390583 1.425493 1.498222 1.378411 1.410520 1.546515 1.361709 1.244574 1.375915 1.364382 1.336331 1.465153 1.446675 1.429270 1.466129 1.290766 1.523446 1.396503 1.418831 1.503608 1.437834 1.350573 1.416609 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2.734414 2.782542 2.885013 2.932258 2.739912 2.847422 2.770102 2.772162 2.899116 2.873437 3.034299 2.831841 2.857403 2.931861 3.009435 2.934412 3.109774 4.162648 4.860343 5.136330 57.410004 57.408392 57.415426 57.411511 57.405987 57.412800 57.403445 57.402912 57.405483 57.412903 57.406063 57.404346 57.392654 57.387227 57.399476 57.376759 57.369411 57.393980 57.392033 57.397997 57.380831 57.384004 80.070159 105.847340 105.841604 1.052768435565D+03 PT16905S 2017-07-27T20:31:03.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|52 H 1S|2S 1.13231 0.85946 0.94435 0.90541 1.23265 1.25288 0.97652 0.44651 0.47008 0.20059 1.13248 0.85916 0.97476 0.86239 1.16820 1.23373 0.98615 0.29889 0.32849 0.32693 1.15934 0.83085 0.82273 0.79978 0.90132 1.23325 0.89384 0.05930 0.40986 -0.00526 1.17431 0.81400 0.72839 0.56666 0.79429 0.88989 0.92657 -0.06846 0.05261 0.11835 1.17432 0.81402 0.72854 0.56821 0.86959 0.88438 0.85210 0.02821 0.04494 0.05872 1.17423 0.81417 0.72159 0.60869 0.91027 0.88331 0.89163 0.20594 0.08855 0.14762 1.17423 0.81418 0.72157 0.60877 0.88348 0.88061 0.92048 0.10798 0.10328 0.21834 1.17424 0.81418 0.72226 0.61956 0.86955 0.91637 0.89416 0.08437 0.22103 0.14658 1.17424 0.81403 0.72013 0.68075 0.91643 0.87905 0.89312 0.26395 0.08984 0.20530 1.17419 0.81401 0.72134 0.68319 0.90121 0.88412 0.92895 0.15435 0.12093 0.25791 1.17419 0.81428 0.72859 0.72338 0.92585 0.93588 0.85305 0.21144 0.22502 0.13759 1.17435 0.81390 0.73934 0.62767 0.89823 0.88626 0.80203 0.12771 0.10541 0.08066 1.17456 0.81369 0.79127 0.34009 0.86291 0.91596 0.70903 0.05633 0.06159 0.15701 1.17431 0.81386 0.76162 0.33562 0.86255 0.88846 0.87411 -0.08967 -0.12644 -0.10498 1.17429 0.81379 0.75925 0.39792 0.92029 0.91136 0.81858 -0.14362 -0.10959 0.13066 1.17434 0.81399 0.75575 0.53591 0.86751 0.88827 0.88381 0.21186 0.11880 0.16223 1.17431 0.81397 0.75182 0.52887 0.86627 0.90243 0.88037 0.16595 0.22518 0.10511 1.17432 0.81397 0.75285 0.53732 0.92914 0.91344 0.80588 0.00792 0.19983 0.23177 1.17434 0.81395 0.75465 0.53613 0.94801 0.89588 0.79444 0.16303 0.12716 0.17847 1.17437 0.81410 0.75570 0.51041 0.85519 0.89757 0.87382 0.11532 0.18112 0.06266 1.17437 0.81408 0.75394 0.51518 0.86323 0.88247 0.88278 0.19305 0.04753 0.14370 1.17438 0.81413 0.75591 0.51743 0.85363 0.88555 0.88660 0.09546 0.09416 0.16777 1.17437 0.81406 0.75402 0.51889 0.93518 0.89711 0.79450 0.13497 0.06350 0.17515 1.17438 0.81409 0.75604 0.51541 0.91515 0.90944 0.80058 -0.04766 0.17455 0.22105 1.17439 0.81410 0.75820 0.51276 0.93504 0.89131 0.79503 0.11227 0.04605 0.19723 0.52297 0.21172 0.51838 0.23334 0.51848 0.27307 0.51981 0.27520 0.51991 0.27482 0.51840 0.28072 0.51882 0.27373 0.52043 0.25959 0.51971 0.27129 0.51595 0.24207 0.51099 0.24396 0.51679 0.23812 0.52119 0.27466 0.51960 0.24711 0.51936 0.23864 0.52459 0.25689 0.50186 0.16934 0.52048 0.24844 0.52388 0.22916 0.52251 0.22074 0.51536 0.20849 0.52132 0.25209 0.52209 0.25221 0.52117 0.25038 0.52085 0.24395 0.52036 0.24216 0.52003 0.24224 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420750 -0.171186 -0.105000 0.003383 -0.023022 -0.446009 -0.432930 -0.462308 -0.636852 -0.640188 -0.729264 -0.255562 0.117555 0.610559 0.327050 -0.412470 -0.414287 -0.366433 -0.386060 -0.240267 -0.270334 -0.245022 -0.261765 -0.233044 -0.236378 0.265311 0.248283 0.208449 0.204991 0.205265 0.200876 0.207451 0.219973 0.209006 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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 52 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|52 H 1S|2S 1.13237 0.85942 0.94419 0.93334 1.26060 1.20885 0.96166 0.48471 0.45154 0.22748 1.13252 0.85913 0.97265 0.87926 1.06288 1.25404 1.05071 0.33039 0.37417 0.31835 1.15941 0.83084 0.82490 0.80058 0.90149 1.21185 0.88829 0.08091 0.41022 0.01825 1.17438 0.81403 0.72915 0.56824 0.77687 0.88692 0.91810 -0.03329 0.06596 0.11548 1.17439 0.81404 0.73065 0.56916 0.86480 0.88717 0.82463 0.03770 0.07660 0.03995 1.17428 0.81420 0.72028 0.63026 0.90906 0.87059 0.87986 0.20030 0.09137 0.13472 1.17428 0.81420 0.72040 0.62980 0.87202 0.87204 0.91570 0.10725 0.11005 0.20655 1.17430 0.81421 0.72123 0.63935 0.85902 0.91276 0.87981 0.09159 0.21444 0.13277 1.17430 0.81405 0.72314 0.66272 0.91591 0.85967 0.88546 0.25871 0.08070 0.18915 1.17423 0.81403 0.71950 0.70315 0.89015 0.86889 0.93145 0.13597 0.11362 0.25877 1.17424 0.81430 0.72729 0.73070 0.91480 0.92231 0.85167 0.20553 0.21776 0.14437 1.17443 0.81393 0.73696 0.63921 0.92103 0.87061 0.75365 0.16568 0.06137 0.05081 1.17466 0.81371 0.79098 0.37975 0.76506 0.90954 0.76847 0.08922 0.06518 0.09234 1.17439 0.81392 0.75633 0.40211 0.89597 0.80696 0.88463 -0.18076 0.10130 -0.10922 1.17438 0.81387 0.75504 0.46654 0.85507 0.91527 0.82966 -0.00756 -0.18633 0.07322 1.17438 0.81392 0.75212 0.57346 0.92641 0.80379 0.88524 0.22632 0.20172 0.07456 1.17438 0.81403 0.75120 0.55965 0.89593 0.80048 0.91632 0.13850 0.18654 0.16373 1.17440 0.81398 0.75400 0.56062 0.85323 0.93756 0.81511 0.12076 0.18769 0.15971 1.17441 0.81399 0.75657 0.55906 0.86527 0.91581 0.81997 0.18448 0.08912 0.16729 1.17442 0.81412 0.75471 0.52872 0.89911 0.79826 0.90651 0.03616 0.17375 0.16550 1.17442 0.81414 0.75434 0.52290 0.91056 0.80539 0.88743 0.16057 0.19942 -0.00010 1.17442 0.81417 0.75433 0.53576 0.89425 0.80859 0.89909 0.03348 0.21963 0.11487 1.17441 0.81411 0.75417 0.52982 0.86491 0.91533 0.82637 0.18139 0.00190 0.18401 1.17441 0.81413 0.75521 0.53642 0.84562 0.94015 0.82019 0.06459 0.15301 0.12568 1.17445 0.81413 0.75919 0.53489 0.85403 0.91513 0.82298 0.14325 0.02038 0.18800 0.51598 0.23696 0.51402 0.23143 0.51318 0.28151 0.51417 0.28659 0.51421 0.28616 0.51312 0.28842 0.51314 0.28334 0.51527 0.26991 0.51391 0.29584 0.51080 0.25182 0.50678 0.25463 0.51673 0.26469 0.51204 0.29168 0.51555 0.25204 0.51600 0.23463 0.51561 0.25703 0.49144 0.17911 0.51179 0.20346 0.51281 0.21995 0.51746 0.25202 0.50944 0.21309 0.51562 0.24719 0.51675 0.26439 0.51653 0.26096 0.51561 0.25342 0.51505 0.24929 0.51527 0.25065 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.464171 -0.234116 -0.126726 -0.015826 -0.019088 -0.424924 -0.422306 -0.439480 -0.563820 -0.609761 -0.702989 -0.187696 0.151076 0.454387 0.310839 -0.431934 -0.400747 -0.377056 -0.345971 -0.251256 -0.229075 -0.248594 -0.246421 -0.229424 -0.226431 0.247060 0.254557 0.205302 0.199241 0.199628 0.198459 0.203521 0.214813 0.190246 0.237379 0.238590 0.218582 0.196281 0.232404 0.249368 0.227361 0.329451 0.284747 0.267245 0.230523 0.277470 0.237190 0.218865 0.222508 0.230974 0.235665 0.234079 0.00000 -1.20515050e+00 -1.58742561e+00 -7.69203982e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0632 -4.0348 -1.9551 5.4301 -139.0131 -142.7428 -147.1867 -3.7165 9.4130 2.1339 3.9678 0.2380 -4.2059 -3.7165 9.4130 2.1339 -59.4538 30.7560 -14.5544 -29.8031 16.2454 -27.1705 -4.3054 -4.1108 17.0111 35.4725 -6625.7961 -3899.0422 -1596.1521 23.9334 163.4718 -134.5619 114.3107 -99.3783 141.4430 -1691.3909 -1417.2752 -923.2833 23.1036 59.2536 -30.6104 0 -1058.3046274 8.878E-9 1.497E-5 2.949974,0.176978,-3.126952,-2.7631079,6.9983371,1.5864843 C01 [X(C22H27N1O2)] -1.2051505 -1.5874256 -0.769204 @ 0.000003454 -0.000045306 0.000035975 0.000021478 0.000031504 0.000024253 -0.000015015 0.000005374 0.000024884 0.000032173 0.000007475 -0.000026453 0.000005949 0.000017156 -0.000005256 0.000009044 -0.000022803 0.000016319 0.000008496 -0.000026161 0.000013127 -0.000013639 0.000003377 -0.000001506 -0.000009430 -0.000041567 0.000023695 -0.000014414 0.000020477 0.000017216 -0.000018286 -0.000000628 -0.000032030 0.000018240 0.000052176 -0.000043571 -0.000047276 -0.000027881 -0.000041792 -0.000025841 -0.000007645 -0.000002416 0.000032581 -0.000027544 0.000023871 0.000014036 0.000010058 0.000009891 0.000018713 0.000006259 0.000004704 -0.000006954 0.000001977 0.000002668 -0.000010711 0.000044765 -0.000028514 0.000004685 -0.000000250 -0.000002034 0.000001295 -0.000009283 -0.000012167 -0.000005288 -0.000004655 0.000005530 0.000007154 0.000003558 0.000001664 0.000010060 -0.000004640 0.000007080 -0.000000893 0.000004091 -0.000002576 -0.000008386 -0.000007142 -0.000000820 -0.000003731 -0.000000859 -0.000004061 -0.000006650 -0.000002961 0.000000247 -0.000001040 0.000002411 0.000004270 -0.000006219 0.000010488 -0.000000431 -0.000003288 0.000009080 -0.000000111 -0.000001443 -0.000001184 -0.000000533 -0.000005805 -0.000001494 0.000007002 0.000004291 0.000005663 0.000002695 -0.000000256 0.000001120 -0.000006159 -0.000001055 -0.000001555 -0.000005879 -0.000011644 0.000011629 -0.000013514 -0.000003246 0.000007092 0.000004700 0.000004211 -0.000001878 0.000004628 0.000004767 0.000000944 0.000006327 0.000000196 -0.000017237 -0.000001010 -0.000015039 0.000015084 -0.000002496 0.000000450 -0.000003497 -0.000003773 0.000001307 -0.000005559 -0.000000224 0.000010832 -0.000008157 0.000004877 0.000005994 -0.000005192 0.000005032 0.000001783 0.000000001 -0.000003389 0.000002275 -0.000004615 -0.000000611 0.000003947 -0.000001233 -0.000003739 -0.000001327 0.000005098 0.000001360 0.000006090 0.000002052 -0.000004869 0.000003371 0.000002017 -0.000002083 310.2408999999998 AuxInfo=1/0/N:11,22,25,20,21,23,24,8,16,17,18,19,6,7,9,10,14,15,4,5,12,13,3,1,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3,22.3,25.1/rA:52OO1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s3;s1s9;s2s10;s12;s13;s14;s14;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000101616 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:11,22,25,20,21,23,24,8,16,17,18,19,6,7,9,10,14,15,4,5,12,13,3,1,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3,22.3,25.1/rA:52OO1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s3;s1s9;s2s10;s12;s13;s14;s14;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32551.inp" -scrdir="/scratch/" chk=000101616-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 000101616 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000302 0.000078 0.063708 0.023979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.505039e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2210.1916460874 304 708 304 91 91 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 52 52 52 1.00e+00 60 F C22H27NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:11,22,25,20,21,23,24,8,16,17,18,19,6,7,9,10,14,15,4,5,12,13,3,1,2/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.3,18.3,22.3,25.1/rA:52OO1NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s4;s5;s3;s1s9;s2s10;s12;s13;s14;s14;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s1;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2580174 0.1611424 0.1289768 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= 20910 NPrTT= 105717 LenC2= 18379 LenP2D= 56782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.32D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 294 294 295 295 295 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1057.86282161222 -1058.01645809944 -0.153636487214 -1058.15741974130 -0.140961641860 -1055.26646607188 2.890953669421 -1057.92353246543 -2.657066393559 -1058.28552578539 -0.361993319960 -1058.30033063903 -0.014804853633 -1058.30400217762 -0.003671538596 -1058.30460010537 -0.000597927749 -1058.30460678038 -0.000006675011 -1058.30455064810 0.000056132280 -1058.30456101687 -0.000010368765 -1058.30455666265 0.000004354215 -1058.30456256921 -0.000005906554 -1058.30456268447 -0.000000115262 -1058.30456269017 -0.000000005704 -1058.30456269030 -0.000000000126 -1058.30456269034 -0.000000000044 -1058.30456269035 -0.000000000003 -1058.30456269 19 1.052768828984e+03 -6.883222909914e+03 2.561957872153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 4.20D+02 7.74D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 9.48D+01 2.29D+00. 156 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 3.44D-01 6.37D-02. 156 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 6.40D-05 5.44D-04. 87 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.76D-08 1.36D-05. 3 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.91D-12 8.46D-08. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.06D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 717 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.537 -3.534 241.567 -27.830 4.689 217.349 459.405 -32.793 405.839 -76.444 22.735 435.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10811.600S 2017-07-27T21:16:34.000+02:00 -18.75203 -18.75056 -13.98887 -9.99049 -9.94339 -9.93030 -9.92630 -9.92511 -9.92385 -9.92343 -9.92171 -9.91872 -9.91615 -9.91257 -9.90692 -9.89558 -9.89492 -9.89479 -9.89405 -9.89089 -9.88942 -9.88911 -9.88734 -9.88422 -9.88280 -0.94741 -0.91764 -0.84188 -0.79015 -0.75920 -0.72558 -0.71608 -0.70320 -0.68948 -0.68673 -0.66116 -0.65455 -0.63035 -0.62722 -0.57974 -0.57406 -0.55822 -0.53939 -0.53163 -0.52766 -0.50280 -0.50001 -0.49282 -0.46427 -0.45247 -0.43976 -0.43647 -0.42597 -0.42341 -0.41310 -0.40487 -0.40369 -0.39420 -0.39037 -0.38660 -0.37887 -0.37483 -0.36966 -0.36568 -0.36333 -0.35508 -0.35153 -0.34918 -0.34220 -0.33760 -0.33008 -0.32342 -0.31717 -0.31247 -0.30741 -0.30373 -0.30127 -0.29922 -0.29393 -0.28758 -0.28041 -0.27882 -0.27299 -0.26120 -0.24163 -0.23769 -0.21582 -0.20718 -0.20297 -0.20013 -0.16065 -0.09784 -0.05130 -0.02192 -0.01946 -0.01208 0.04349 0.06803 0.07399 0.08367 0.08980 0.09299 0.09498 0.09941 0.10625 0.10889 0.11285 0.11935 0.12053 0.12422 0.12626 0.13057 0.13531 0.14206 0.14452 0.14565 0.15053 0.15516 0.15895 0.16185 0.16925 0.17067 0.17296 0.17492 0.18155 0.18223 0.18651 0.18753 0.19658 0.20074 0.20627 0.20920 0.21262 0.22023 0.22350 0.22531 0.23014 0.23415 0.24279 0.24984 0.25267 0.26012 0.26874 0.26966 0.27466 0.28060 0.28756 0.29172 0.29780 0.30271 0.30570 0.31000 0.31433 0.31904 0.32394 0.32935 0.33513 0.33847 0.34080 0.34774 0.35287 0.35495 0.36272 0.36939 0.37038 0.37471 0.37704 0.38363 0.38866 0.39051 0.39169 0.39891 0.40289 0.40830 0.41008 0.41400 0.41893 0.42477 0.42700 0.43457 0.43741 0.43978 0.45234 0.45344 0.45839 0.46338 0.46688 0.47170 0.47518 0.48822 0.49483 0.49785 0.50826 0.52071 0.52146 0.53624 0.53703 0.55195 0.56086 0.56991 0.57186 0.58385 0.59013 0.60213 0.61584 0.62219 0.63453 0.63685 0.64427 0.64669 0.65972 0.66922 0.67676 0.70132 0.70697 0.71943 0.73064 0.74284 0.77294 0.78729 0.79977 0.81596 0.82420 0.84459 0.84949 0.85932 0.88212 0.89517 0.89825 0.90781 0.91634 0.93206 0.93863 0.94558 0.95460 0.96188 0.97443 0.98264 0.99315 0.99746 1.01023 1.02658 1.03969 1.04526 1.06408 1.06711 1.08152 1.08851 1.09774 1.11393 1.11435 1.13169 1.14963 1.15449 1.16176 1.17222 1.18755 1.19870 1.20868 1.21454 1.22820 1.23303 1.24192 1.28372 1.29176 1.30350 1.31412 1.35343 1.37828 1.38137 1.41705 1.42870 1.46621 1.49604 1.51581 1.56177 1.61089 1.76410 1.78389 22.31180 22.34746 22.47589 22.50394 22.54293 22.55034 22.58207 22.58547 22.58707 22.60397 22.62935 22.65039 22.66852 22.67012 22.67909 22.68006 22.68503 22.68908 22.70226 22.71865 22.76454 22.81009 31.57551 41.54359 41.58422 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.464245 -0.234096 -0.126737 -0.015888 -0.018394 -0.424989 -0.422547 -0.439546 -0.563687 -0.610090 -0.702907 -0.187505 0.151140 0.454089 0.310980 -0.431789 -0.400697 -0.377088 -0.346132 -0.251213 -0.229101 -0.248619 -0.246462 -0.229435 -0.226440 0.247090 0.254439 0.205340 0.199263 0.199659 0.198465 0.203515 0.214806 0.190237 0.237311 0.238605 0.218616 0.196213 0.232372 0.249322 0.227368 0.329456 0.284758 0.267188 0.230514 0.277522 0.237191 0.218870 0.222524 0.231008 0.235660 0.234080 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 N C C C C C C C C C C C C C C C C C C C C C C -0.134789 -0.234096 -0.126737 0.231203 0.236045 -0.020386 -0.024422 -0.021225 -0.136139 -0.152869 -0.024999 0.039863 0.151140 0.454089 0.310980 -0.147031 -0.133508 -0.146574 -0.068609 -0.014022 -0.010230 -0.026095 -0.015455 0.006225 0.007640 0.00000 -1.26811716e+00 1.46636784e+00 8.97493329e-01 2.67537290e+02 -3.53386206e+00 2.41567450e+02 -2.78298372e+01 4.68911916e+00 2.17349029e+02 -11.0231 -4.8660 -0.0005 0.0005 0.0008 7.0038 13.5009 19.3721 29.3657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9202 18.9271 29.3316 35.6316 56.9053 60.9020 71.5448 108.3929 109.3844 136.7732 152.4194 157.1563 177.2043 202.8984 212.3545 245.5100 250.9483 266.3336 289.5653 295.3396 304.5270 341.8391 369.9476 390.1276 398.6346 407.4343 414.5983 424.8035 432.8659 458.5198 488.2400 526.7583 538.1743 552.1521 571.1181 589.5472 597.4723 613.5174 615.9667 668.9013 696.3480 705.3845 712.7660 749.5378 760.4224 770.4762 786.5897 830.4156 856.0554 857.7930 870.2963 882.1281 889.6583 922.3992 937.6973 943.7390 954.7693 960.5163 983.0661 987.5448 988.1670 989.7531 991.7844 995.0955 1003.8822 1007.2780 1010.0192 1023.9824 1026.9212 1034.8691 1060.7275 1078.2879 1085.5750 1089.6080 1092.9170 1115.1835 1118.6081 1125.2625 1140.8115 1155.2427 1169.1460 1171.8585 1174.1312 1184.3435 1185.9587 1191.7065 1208.8175 1215.6955 1222.5250 1245.0604 1266.4323 1273.1866 1281.2172 1299.4931 1307.2107 1320.9470 1325.5007 1329.4099 1332.6867 1340.8661 1344.1598 1347.7786 1379.2575 1386.1558 1393.1727 1401.3000 1427.0858 1433.1549 1439.4203 1446.9869 1450.9555 1458.8624 1468.6699 1473.5446 1478.0899 1483.0879 1485.4388 1487.9564 1558.7235 1592.4018 1592.6975 1608.8789 1614.0157 2882.8480 2953.8361 2965.1045 2967.5490 2969.6940 2976.2375 2981.0002 2982.4529 3004.0401 3024.8017 3027.3807 3035.0349 3037.3436 3043.0544 3074.7999 3084.5337 3118.6721 3128.5096 3131.0435 3137.8010 3141.7167 3149.2028 3156.0540 3158.9653 3166.3488 3169.9004 3557.7336 6.0924 4.7017 4.2797 4.2651 3.8699 4.7005 5.5409 3.8001 2.9861 3.1500 3.1000 1.9470 2.5404 2.6645 4.4632 3.0377 3.6912 2.4562 1.6016 1.8173 2.9656 3.2007 3.0482 3.6103 2.8428 2.9426 3.3950 4.3389 3.5905 3.4250 3.0008 2.9650 2.2650 3.3141 2.8214 3.7719 2.9123 6.3631 6.3156 4.3201 1.7878 2.7818 1.9190 3.2646 3.5550 1.7031 2.2829 1.7931 2.0436 1.2501 1.2525 2.5522 2.3418 1.7937 1.4324 1.5335 2.2637 2.4730 3.5246 2.0318 2.0714 3.0252 2.3320 2.1678 1.6111 1.8341 1.5140 2.1816 1.9631 2.4447 2.7590 1.6688 1.7447 1.7835 2.0581 1.8128 1.4877 1.3495 3.2126 1.4571 1.0703 1.4903 1.0707 1.1412 1.1708 1.2267 1.7762 1.6240 1.5516 1.8714 1.3429 1.5152 1.4885 1.2396 1.3333 1.3360 1.3482 1.4540 1.4216 1.3544 1.4528 1.3654 4.4022 8.9564 1.5248 1.5346 1.1753 2.1613 2.0025 1.1128 1.1080 1.1060 1.0945 1.1518 1.9685 1.5490 1.3672 1.0612 7.9067 6.1633 6.4546 6.2921 6.0933 1.0570 1.0676 1.0702 1.0612 1.0681 1.0712 1.0782 1.0841 1.0631 1.0955 1.1005 1.0867 1.0851 1.1012 1.0974 1.0978 1.0847 1.0849 1.0883 1.0879 1.0934 1.0924 1.0971 1.0959 1.0982 1.1010 1.0660 0.0006 0.0010 0.0022 0.0032 0.0074 0.0103 0.0167 0.0263 0.0211 0.0347 0.0424 0.0283 0.0470 0.0646 0.1186 0.1079 0.1370 0.1027 0.0791 0.0934 0.1620 0.2204 0.2458 0.3237 0.2662 0.2878 0.3438 0.4613 0.3964 0.4243 0.4215 0.4847 0.3865 0.5953 0.5422 0.7724 0.6125 1.4112 1.4118 1.1389 0.5108 0.8155 0.5744 1.0806 1.2111 0.5957 0.8322 0.7285 0.8824 0.5420 0.5589 1.1701 1.0920 0.8991 0.7420 0.8047 1.2158 1.3443 2.0069 1.1675 1.1917 1.7461 1.3515 1.2648 0.9566 1.0964 0.9100 1.3477 1.2197 1.5426 1.8290 1.1432 1.2114 1.2476 1.4484 1.3283 1.0968 1.0068 2.4634 1.1458 0.8619 1.2058 0.8697 0.9431 0.9703 1.0264 1.5292 1.4141 1.3663 1.7092 1.2690 1.4471 1.4396 1.2333 1.3424 1.3735 1.3957 1.5140 1.4876 1.4348 1.5465 1.4614 4.9341 10.1393 1.7437 1.7755 1.4102 2.6155 2.4445 1.3728 1.3744 1.3869 1.3909 1.4735 2.5339 2.0074 1.7774 1.3843 11.3183 9.2081 9.6469 9.5961 9.3523 5.1759 5.4880 5.5436 5.5062 5.5501 5.5906 5.6452 5.6815 5.6522 5.9055 5.9428 5.8979 5.8980 6.0079 6.1127 6.1539 6.2159 6.2564 6.2860 6.3106 6.3587 6.3829 6.4387 6.4432 6.4871 6.5184 7.9494 0.8503 0.1671 0.3040 0.0458 0.7848 0.6590 2.7520 1.1216 1.0791 0.5358 2.2735 2.6912 3.1508 0.1102 3.2433 12.9302 2.8214 24.9055 52.3237 24.0581 11.6382 1.7526 1.7656 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