Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 5-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 332.22829999999976 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;5;6;7;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3046,4.3269,-.4824;1.6161,5.3536,-2.3709;-.6919,3.9058,-3.071;2.294,-2.4005,-1.5134;2.5895,-2.5738,.8647;.9594,-.798,-2.4804;3.63,-4.0386,-.5884;5.3433,4.6694,.6885;6.8286,4.4015,.7593;6.2912,5.4424,-.1905;4.4369,3.6225,.0897;3.9791,2.588,1.0843;2.193,3.6019,-.7981;2.7874,1.9945,.9392;1.8834,2.3942,-.1377;.7013,1.705,-.484;1.3383,4.1497,-1.7682;.3095,.3877,.1788;-.1464,2.2572,-1.4491;.1558,3.4649,-2.0875;1.2329,-.7907,-.057;1.5143,-1.3242,-1.3439;2.6831,5.3252,-3.3234;1.8103,-1.4936,.9921;-1.3398,5.1619,-2.8329;2.7946,-2.9668,-.4045;.6906,.1758,-2.4766;1.3582,-1.1473,-3.3401;3.575,-4.5009,-1.4822;3.7959,-4.6109,.2246;4.8993,5.2042,1.5246;7.364,4.7302,1.6443;7.2012,3.4725,.3365;6.2984,5.2124,-1.2522;6.4585,6.4899,.0379;4.9733,3.129,-.7425;4.6583,2.3249,1.8891;2.4663,1.23,1.6371;.2247,.5352,1.2632;-.7017,.1343,-.1653;-1.0737,1.7614,-1.7213;2.476,4.6036,-4.123;2.7384,6.3294,-3.7486;3.6347,5.0821,-2.8413;1.6235,-1.1663,2.0165;-1.9608,5.1113,-1.9295;-.6145,5.973,-2.7358;-1.9808,5.3372,-3.6991; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. 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 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 21 21 23 23 23 24 25 25 25 11 13 17 23 20 25 22 26 24 26 22 27 28 26 29 30 9 10 11 31 10 32 33 34 35 12 36 14 37 15 17 15 38 16 18 19 20 21 39 40 20 41 22 24 42 43 44 45 46 47 48 1.4511 1.3642 1.3747 1.4306 1.3712 1.4332 1.3397 1.3421 1.338 1.3444 1.3699 1.0101 1.01 1.3713 1.0078 1.008 1.5109 1.5061 1.5086 1.0874 1.5081 1.0852 1.0866 1.0863 1.0851 1.5062 1.1062 1.3393 1.0855 1.4109 1.4041 1.4617 1.0837 1.4115 1.5258 1.3981 1.4033 1.5156 1.0977 1.0978 1.3991 1.0862 1.4213 1.3885 1.0967 1.0919 1.0941 1.0915 1.0974 1.0924 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 20 22 24 22 22 27 26 26 29 9 9 10 10 11 8 8 10 10 32 8 8 9 9 34 1 1 1 8 8 12 11 11 14 1 1 15 12 12 15 13 13 14 15 15 18 2 2 13 16 16 16 21 21 39 16 16 20 3 3 17 18 18 22 4 4 6 2 2 2 42 42 43 5 5 21 3 3 3 46 46 47 4 4 5 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 13 23 25 26 26 27 28 28 29 30 30 11 31 11 31 31 32 33 32 33 33 34 35 34 35 35 8 12 36 12 36 36 14 37 37 15 17 17 15 38 38 14 16 16 18 19 19 13 20 20 21 39 40 39 40 40 20 41 41 17 19 19 22 24 24 6 21 21 42 43 44 43 44 44 21 45 45 46 47 48 47 48 48 5 7 7 117.975 115.1676 116.2392 116.8414 114.501 118.3536 114.414 116.212 116.3741 115.842 117.637 119.0925 116.9062 120.1752 116.9567 113.6501 118.0057 118.0614 118.7103 117.8527 114.0178 117.7663 118.0125 117.8447 118.6033 114.1438 106.7616 110.889 107.3528 113.3994 108.4701 109.7408 120.2202 117.766 121.9819 121.6935 116.6521 121.586 120.5912 120.4336 118.9507 116.313 119.1348 124.413 122.0062 118.9642 119.0221 121.4332 119.8608 118.671 116.5682 109.4542 107.4382 107.7697 109.4462 105.6353 121.6646 120.6847 117.6479 121.8216 118.1187 119.9599 123.5998 121.968 114.3136 116.0628 122.0986 121.7892 110.9539 106.1908 111.0775 109.3181 109.8377 109.3787 125.3753 115.5371 119.0852 110.6221 111.4311 105.9237 109.6788 109.1602 109.9439 126.8576 116.507 116.6136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 23 23 17 17 17 25 25 20 20 20 26 26 22 22 26 26 24 24 27 27 28 28 29 29 30 30 11 11 31 31 11 11 31 31 9 9 9 10 10 10 31 31 31 32 32 33 33 1 1 8 8 36 36 11 11 37 37 1 1 17 17 1 1 15 15 12 12 38 38 13 13 14 14 15 15 15 19 19 19 15 15 18 18 2 2 13 13 16 16 39 39 40 40 16 16 41 41 18 18 24 24 18 18 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 11 11 11 13 13 17 17 23 23 23 20 20 25 25 25 22 22 26 26 24 24 26 26 22 22 22 22 26 26 26 26 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 8 12 36 15 17 13 20 42 43 44 17 19 46 47 48 6 21 5 7 21 45 4 7 4 21 4 21 4 5 4 5 32 33 32 33 34 35 34 35 1 12 36 1 12 36 1 12 36 34 35 34 35 14 37 14 37 14 37 15 38 15 38 14 16 14 16 2 20 2 20 13 16 13 16 18 19 18 19 21 39 40 21 39 40 20 41 20 41 3 19 3 19 22 24 22 24 22 24 3 17 3 17 4 6 4 6 5 45 5 45 -164.5117 -40.5331 79.3361 26.0078 -156.9542 73.1811 -108.9984 58.084 176.7731 -64.398 -65.3652 118.2715 -60.6824 61.6099 -178.8491 -176.9384 0.5445 0.4913 -177.7441 -0.0887 179.3464 -0.7197 177.5141 -155.7929 26.7157 -13.0291 169.4796 -19.042 162.5371 -163.6726 17.9066 -141.2679 2.4323 1.5919 145.2921 -0.4251 143.0583 -145.1406 -1.6573 -150.9436 86.6392 -35.5391 -80.7444 156.8385 34.6601 65.0556 -57.3615 -179.5399 144.7575 0.1763 0.239 -144.3422 29.6846 -152.3291 149.7829 -32.2308 -88.748 89.2383 -3.5252 178.2977 178.5755 0.3984 2.507 178.4076 -174.3852 1.5154 0.2969 -177.5489 177.3383 -0.5075 -13.7498 170.5909 164.454 -11.2053 179.4238 -1.5849 -5.0311 173.9602 -64.2545 58.3283 172.5678 116.7547 -120.6625 -6.423 0.7029 -178.6687 179.7248 0.3531 5.4112 -178.291 -176.7082 -0.4104 -60.4281 123.7595 176.1162 0.3038 61.7047 -114.1077 176.7435 0.31 -3.8665 179.7 -177.2992 0.0405 -1.197 176.1427 177.1454 -2.2715 0.9722 -178.4446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 24 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00325 0.00505 0.00581 0.00708 0.00807 0.01292 0.01406 0.01473 0.01551 0.01604 0.01802 0.01877 0.01891 0.01990 0.02020 0.02045 0.02060 0.02069 0.02092 0.02125 0.02133 0.02174 0.02256 0.02341 0.02376 0.02408 0.02440 0.02486 0.02937 0.03041 0.03076 0.03348 0.03566 0.03746 0.03822 0.04926 0.04980 0.05304 0.05700 0.06291 0.08488 0.09985 0.10056 0.10079 0.10478 0.10513 0.10596 0.10628 0.10652 0.13579 0.13886 0.15076 0.15384 0.15833 0.15937 0.15972 0.15983 0.15996 0.16000 0.16006 0.16012 0.16013 0.16029 0.16082 0.16105 0.16268 0.16881 0.17293 0.19537 0.22192 0.22558 0.23278 0.23456 0.23623 0.24185 0.24704 0.24866 0.24913 0.24975 0.24989 0.25002 0.25054 0.25978 0.26863 0.27329 0.28168 0.30031 0.30057 0.30481 0.31094 0.31512 0.31930 0.32939 0.33623 0.33794 0.33950 0.33997 0.34172 0.34387 0.34486 0.34599 0.34620 0.34720 0.34989 0.35134 0.35215 0.35241 0.35269 0.35339 0.35371 0.35383 0.35867 0.36336 0.39572 0.40360 0.40807 0.42805 0.43507 0.44577 0.44968 0.45462 0.45793 0.45907 0.46134 0.46328 0.46432 0.46838 0.48984 0.48995 0.50035 0.50632 0.51853 0.53642 0.54662 0.56050 0.56443 0.62889 -1.54126130e-12 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 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 2.75304 2.57812 2.60081 2.71410 2.59550 2.71628 2.53737 2.53819 2.53651 2.54311 2.58131 1.90904 1.90974 2.59332 1.90765 1.90766 2.85519 2.84952 2.84870 2.05522 2.85004 2.05057 2.05305 2.05298 2.05089 2.84787 2.08663 2.53245 2.05136 2.66697 2.65226 2.76473 2.04844 2.66821 2.88349 2.64358 2.65046 2.86598 2.07287 2.07359 2.64338 2.05251 2.68949 2.62083 2.07043 2.06246 2.06794 2.06102 2.07164 2.06430 2.06229 2.04976 1.99601 2.02089 2.04370 2.00049 2.07069 2.01502 2.01952 2.02711 2.02092 2.02206 2.07615 2.03610 2.09571 2.04178 1.98852 2.05470 2.05859 2.07064 2.05682 1.99443 2.05411 2.05710 2.05614 2.06772 1.99659 1.86514 1.92648 1.87033 1.98045 1.89778 1.91971 2.09681 2.05753 2.12850 2.12245 2.03786 2.12145 2.10215 2.10301 2.07732 2.02875 2.07812 2.17398 2.12880 2.07768 2.07657 2.10899 2.10114 2.07271 2.03289 1.91146 1.87671 1.88019 1.90958 1.84416 2.12169 2.10419 2.05728 2.11911 2.06825 2.09422 2.15910 2.12593 1.99624 2.02760 2.12832 2.12633 1.93468 1.85609 1.93669 1.91021 1.91445 1.91075 2.18835 2.01747 2.07733 1.92982 1.94124 1.85152 1.91607 1.90749 1.91655 2.20911 2.03448 2.03894 -2.90547 -0.74439 1.34588 0.48009 -2.71807 1.38353 -1.78687 1.04428 3.11911 -1.08749 -1.19013 2.01237 -1.05275 1.08086 -3.11903 -3.08577 0.01031 0.00397 -3.09723 -0.00241 3.13071 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-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.75304 2.57812 2.60081 2.71410 2.59550 2.71628 2.53737 2.53819 2.53651 2.54311 2.58131 1.90904 1.90974 2.59332 1.90765 1.90766 2.85519 2.84952 2.84871 2.05522 2.85004 2.05057 2.05305 2.05298 2.05089 2.84787 2.08663 2.53245 2.05136 2.66697 2.65226 2.76473 2.04844 2.66821 2.88349 2.64358 2.65046 2.86598 2.07287 2.07359 2.64338 2.05251 2.68949 2.62083 2.07043 2.06246 2.06794 2.06102 2.07164 2.06430 2.06229 2.04976 1.99601 2.02090 2.04370 2.00049 2.07069 2.01502 2.01952 2.02711 2.02092 2.02206 2.07615 2.03610 2.09571 2.04178 1.98852 2.05470 2.05859 2.07064 2.05682 1.99443 2.05411 2.05710 2.05614 2.06772 1.99659 1.86514 1.92648 1.87033 1.98045 1.89778 1.91971 2.09681 2.05753 2.12850 2.12245 2.03786 2.12145 2.10215 2.10301 2.07732 2.02875 2.07812 2.17398 2.12880 2.07768 2.07657 2.10899 2.10114 2.07271 2.03289 1.91146 1.87671 1.88019 1.90958 1.84416 2.12169 2.10419 2.05728 2.11911 2.06825 2.09422 2.15910 2.12593 1.99624 2.02760 2.12832 2.12633 1.93468 1.85609 1.93669 1.91021 1.91445 1.91075 2.18835 2.01747 2.07733 1.92982 1.94124 1.85152 1.91607 1.90749 1.91655 2.20911 2.03448 2.03894 -2.90547 -0.74439 1.34588 0.48009 -2.71807 1.38353 -1.78688 1.04427 3.11911 -1.08750 -1.19013 2.01238 -1.05275 1.08086 -3.11903 -3.08577 0.01031 0.00397 -3.09723 -0.00241 3.13071 -0.00798 3.09313 -2.75497 0.43208 -0.24448 2.94258 -0.36412 2.81382 -2.82440 0.35354 -2.46586 0.03987 0.02654 2.53226 -0.00540 2.50124 -2.53928 -0.03264 -2.62095 1.53479 -0.60743 -1.39813 2.75761 0.61539 1.15307 -0.97437 -3.11660 2.53297 0.00554 0.00386 -2.52358 0.54113 -2.62828 2.63403 -0.53538 -1.51907 1.59470 -0.05852 3.12394 3.11205 0.01133 0.04546 3.11711 -3.03686 0.03478 0.01193 -3.10131 3.09700 -0.01625 -0.25778 2.95805 2.84353 -0.22382 3.12639 -0.03362 -0.09139 3.03178 -1.11857 1.01964 3.01545 2.04143 -2.10355 -0.10773 0.01517 -3.11738 3.13891 0.00635 0.08695 -3.11645 -3.08286 -0.00307 -1.05839 2.15348 3.07034 -0.00098 1.07363 -1.99768 3.08502 0.00345 -0.06537 3.13624 -3.09470 -0.00118 -0.01866 3.07485 3.09219 -0.04066 0.01477 -3.11808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000073 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.603579e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 21 21 23 23 23 24 25 25 25 11 13 17 23 20 25 22 26 24 26 22 27 28 26 29 30 9 10 11 31 10 32 33 34 35 12 36 14 37 15 17 15 38 16 18 19 20 21 39 40 20 41 22 24 42 43 44 45 46 47 48 1.4568 1.3643 1.3763 1.4362 1.3735 1.4374 1.3427 1.3432 1.3423 1.3458 1.366 1.0102 1.0106 1.3723 1.0095 1.0095 1.5109 1.5079 1.5075 1.0876 1.5082 1.0851 1.0864 1.0864 1.0853 1.507 1.1042 1.3401 1.0855 1.4113 1.4035 1.463 1.084 1.412 1.5259 1.3989 1.4026 1.5166 1.0969 1.0973 1.3988 1.0861 1.4232 1.3869 1.0956 1.0914 1.0943 1.0906 1.0963 1.0924 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 17 20 22 24 22 22 27 26 26 29 9 9 10 10 11 8 8 10 10 32 8 8 9 9 34 1 1 1 8 8 12 11 11 14 1 1 15 12 12 15 13 13 14 15 15 18 2 2 13 16 16 16 21 21 39 16 16 20 3 3 17 18 18 22 4 4 6 2 2 2 42 42 43 5 5 21 3 3 3 46 46 47 4 4 5 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 13 23 25 26 26 27 28 28 29 30 30 11 31 11 31 31 32 33 32 33 33 34 35 34 35 35 8 12 36 12 36 36 14 37 37 15 17 17 15 38 38 14 16 16 18 19 19 13 20 20 21 39 40 39 40 40 20 41 41 17 19 19 22 24 24 6 21 21 42 43 44 43 44 44 21 45 45 46 47 48 47 48 48 5 7 7 117.4426 114.3628 115.7887 117.0956 114.6197 118.642 115.452 115.7099 116.1451 115.7904 115.8552 118.9547 116.6597 120.0755 116.9852 113.9338 117.7257 117.9483 118.639 117.8473 114.2724 117.6918 117.8634 117.8082 118.4719 114.3963 106.8644 110.3794 107.162 113.4714 108.7348 109.9912 120.1383 117.8879 121.9539 121.6074 116.7608 121.55 120.4441 120.4934 119.0218 116.239 119.0675 124.5601 121.971 119.042 118.9787 120.8362 120.3864 118.7574 116.4759 109.5188 107.5273 107.7272 109.4109 105.6627 121.5637 120.561 117.8734 121.416 118.5021 119.9898 123.7073 121.8069 114.376 116.1729 121.9439 121.8299 110.8491 106.3459 110.9639 109.447 109.6899 109.4779 125.3834 115.5926 119.0223 110.5703 111.2248 106.0845 109.7829 109.2912 109.8102 126.5727 116.5671 116.8226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 23 23 17 17 17 25 25 20 20 20 26 26 22 22 26 26 24 24 27 27 28 28 29 29 30 30 11 11 31 31 11 11 31 31 9 9 9 10 10 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-2.3297 0.8463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22829999999976 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-0.48208 -0.47617 -0.46687 -0.46299 -0.45574 -0.45148 -0.44847 -0.44187 -0.44077 -0.43308 -0.43221 -0.42385 -0.41586 -0.40874 -0.39846 -0.39179 -0.38236 -0.37251 -0.36537 -0.35944 -0.35722 -0.35616 -0.34476 -0.33766 -0.31602 -0.31074 -0.30470 -0.29887 -0.29591 -0.28962 -0.28197 -0.26768 -0.25209 -0.24774 -0.22803 -0.21410 -0.20971 -0.03631 -0.01528 -0.00070 0.01337 0.04538 0.07317 0.09166 0.09641 0.10173 0.10358 0.10933 0.11884 0.12253 0.13087 0.13347 0.13902 0.14313 0.14685 0.15272 0.15409 0.15769 0.16466 0.16538 0.16911 0.17124 0.17296 0.17768 0.18821 0.19273 0.19449 0.19940 0.21641 0.22544 0.23068 0.24160 0.24484 0.24858 0.25717 0.26532 0.26868 0.27958 0.29190 0.29262 0.30872 0.31551 0.32717 0.34161 0.34754 0.35593 0.38389 0.39050 0.39602 0.40965 0.41976 0.44279 0.46381 0.47355 0.48195 0.49027 0.49427 0.50751 0.51085 0.51785 0.52014 0.52635 0.53408 0.54040 0.54335 0.55362 0.55861 0.56200 0.56642 0.57247 0.58073 0.58451 0.58851 0.59254 0.59984 0.60479 0.60882 0.61261 0.62091 0.62787 0.63276 0.63853 0.63932 0.64584 0.65400 0.65706 0.66118 0.66333 0.66656 0.67358 0.67746 0.70183 0.70862 0.70992 0.71828 0.72660 0.73031 0.75023 0.76091 0.76810 0.77773 0.77978 0.78923 0.79092 0.79944 0.80884 0.81310 0.81992 0.82337 0.83287 0.83687 0.83759 0.84327 0.85030 0.85316 0.86355 0.86703 0.87324 0.87441 0.87723 0.88211 0.88675 0.89107 0.89871 0.90444 0.91265 0.91434 0.91729 0.92210 0.92811 0.94584 0.94920 0.95618 0.96699 0.97495 0.98136 0.98700 0.99938 1.01729 1.02233 1.02594 1.03128 1.04764 1.06643 1.07190 1.08317 1.08868 1.09920 1.11689 1.13149 1.14492 1.15485 1.16354 1.17068 1.18459 1.18620 1.20283 1.23243 1.23884 1.24596 1.26471 1.26689 1.28961 1.29998 1.30680 1.31851 1.33111 1.33812 1.35088 1.35486 1.35825 1.37187 1.37730 1.37870 1.38466 1.39865 1.41219 1.43587 1.43787 1.44167 1.45053 1.46818 1.47049 1.48308 1.49497 1.52970 1.54234 1.56082 1.56762 1.57963 1.58986 1.60296 1.62007 1.63216 1.63552 1.65477 1.66629 1.67019 1.68951 1.70897 1.72422 1.73398 1.73794 1.74923 1.76462 1.77068 1.77546 1.78202 1.78831 1.79399 1.79836 1.81349 1.81686 1.82293 1.83665 1.84589 1.85855 1.86761 1.87737 1.88773 1.90028 1.90674 1.91271 1.91992 1.93342 1.93803 1.94393 1.95361 1.96199 1.96584 1.97202 1.98383 1.99238 1.99922 2.01355 2.02306 2.02777 2.03068 2.03974 2.04168 2.05033 2.05483 2.06120 2.07466 2.07613 2.07879 2.08254 2.09651 2.10137 2.10830 2.11646 2.12092 2.12903 2.13683 2.14412 2.16179 2.16737 2.17408 2.18105 2.19749 2.20639 2.21079 2.22559 2.24436 2.26542 2.27006 2.28509 2.29533 2.30130 2.30427 2.31676 2.32541 2.33273 2.33943 2.34749 2.35309 2.36906 2.37882 2.38995 2.40127 2.40946 2.41148 2.42205 2.42410 2.42858 2.45241 2.45918 2.46415 2.46826 2.47610 2.49813 2.50043 2.51564 2.52152 2.52967 2.53046 2.53975 2.54647 2.54974 2.55318 2.57633 2.57946 2.58716 2.59018 2.60524 2.61615 2.62048 2.63779 2.64239 2.65703 2.65882 2.67327 2.67465 2.69022 2.69520 2.71427 2.71786 2.73077 2.73519 2.73813 2.74506 2.75885 2.76242 2.77814 2.78955 2.80355 2.80584 2.81514 2.81702 2.82032 2.82892 2.84313 2.85497 2.86289 2.86770 2.87270 2.90031 2.91914 2.94155 2.96161 2.96870 2.97798 3.00313 3.02612 3.04799 3.06290 3.09596 3.10130 3.13936 3.14370 3.16180 3.20397 3.21009 3.22979 3.25005 3.25823 3.25987 3.29766 3.30501 3.34380 3.35016 3.35262 3.37309 3.37535 3.38395 3.41844 3.42471 3.44361 3.44584 3.47803 3.51323 3.54853 3.57996 3.58341 3.59525 3.61105 3.68541 3.93562 4.00928 4.08725 4.11810 4.12465 4.16087 4.18072 4.20017 4.25130 4.30050 4.30995 4.34326 4.35855 4.37000 4.39681 4.42610 4.44128 4.45984 4.54507 4.57681 4.59553 4.65797 4.67042 4.73478 4.77448 5.14974 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 O O N N N N 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 -0.569275 -0.550852 -0.553479 -0.574810 -0.533377 -0.651934 -0.637824 -0.094843 -0.236957 -0.238104 0.156983 -0.123093 0.281919 -0.089547 0.047436 0.057169 0.256815 -0.335456 -0.220081 0.322346 0.103614 0.443773 -0.087979 0.041955 -0.091154 0.597750 0.286727 0.285391 0.284781 0.284943 0.113675 0.124270 0.123671 0.122640 0.121918 0.108614 0.113573 0.104257 0.130264 0.127787 0.104478 0.116238 0.127496 0.123382 0.104577 0.113771 0.130240 0.126312 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7472 1.0697 -1.0761 1.6913 -134.5696 -141.6544 -140.4695 5.3409 -3.0152 -0.5554 4.3283 -2.7566 -1.5717 5.3409 -3.0152 -0.5554 -946.0511 -917.2474 313.3894 -283.7085 -204.7835 109.0926 -308.1803 -249.9731 73.3960 13.8592 -8265.0956 -10633.0207 -2315.4480 -1868.0766 172.8753 -2528.3098 1017.1670 -29.0047 1067.3210 -2756.1143 -1722.6632 -2051.0574 407.3077 9.7052 -632.8672 0 -1181.9432735 1.78E-9 7.183E-7 3.2179545,-2.0494619,-1.1684926,3.9708109,-2.2417131,-0.4129114 C01 [X(C19H22N4O3)] 0.2939725 0.420845 -0.423377 -0.000000408 0.000000169 0.000000108 0.000000038 -0.000000337 -0.000000626 0.000000531 -0.000000787 -0.000001294 0.000001055 -0.000000106 0.000000494 0.000000138 0.000000274 0.000000558 0.000001193 -0.000000384 -0.000000245 0.000000894 0.000000232 0.000001140 -0.000000910 0.000000625 0.000000786 -0.000000915 0.000000850 0.000001433 -0.000000734 0.000000653 0.000001029 -0.000000634 0.000000388 0.000000570 -0.000000774 0.000000474 0.000000507 -0.000000321 0.000000002 -0.000000291 -0.000000594 0.000000280 0.000000204 -0.000000231 0.000000060 -0.000000259 -0.000000069 -0.000000249 -0.000000568 0.000000104 -0.000000240 -0.000000621 -0.000000070 -0.000000203 -0.000000616 0.000000131 -0.000000413 -0.000000980 0.000000307 -0.000000447 -0.000001012 0.000000241 -0.000000036 -0.000000088 0.000000452 -0.000000358 0.000000024 0.000000513 -0.000000275 -0.000000297 -0.000000233 -0.000000032 0.000000221 0.000000302 -0.000000744 -0.000001742 0.000000526 0.000000119 0.000000769 0.000000878 -0.000000444 -0.000000405 0.000001419 -0.000000450 -0.000000003 0.000001224 0.000000093 0.000001188 0.000000616 0.000000338 0.000001279 -0.000001347 0.000000653 0.000000579 -0.000001272 0.000001013 0.000001553 -0.000000622 0.000000850 0.000001607 -0.000000292 0.000000530 0.000001079 -0.000000972 0.000000710 0.000001025 -0.000000160 0.000000392 0.000000825 -0.000001052 0.000000640 0.000000768 -0.000000799 0.000000258 0.000000109 -0.000000514 -0.000000070 -0.000000601 0.000000068 -0.000000423 -0.000000917 0.000000432 -0.000000646 -0.000001261 0.000000877 -0.000000395 -0.000000318 0.000000456 -0.000000285 -0.000000346 0.000000372 -0.000000069 0.000000113 -0.000000498 0.000000263 0.000000069 -0.000000029 -0.000000798 -0.000001975 0.000000097 -0.000000685 -0.000001574 0.000000586 -0.000000990 -0.000001998 332.22829999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;5;6;7;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2974,4.3418,-.4388;1.646,5.3751,-2.3421;-.6569,3.936,-3.0895;2.3355,-2.3802,-1.5097;2.5948,-2.5536,.8719;1.0037,-.7859,-2.4951;3.6742,-4.0104,-.5681;5.3618,4.6461,.7078;6.8445,4.3573,.7407;6.3009,5.4144,-.1875;4.4307,3.6166,.1199;3.9575,2.5941,1.1209;2.1911,3.6174,-.7745;2.7613,2.009,.9708;1.8729,2.4076,-.1212;.6985,1.7165,-.4911;1.3476,4.1683,-1.7517;.3011,.3938,.1576;-.1373,2.2713,-1.4661;.1728,3.4825,-2.0934;1.2367,-.7782,-.0686;1.5433,-1.3074,-1.3537;2.6384,5.2988,-3.3776;1.803,-1.4759,.9877;-1.3528,5.1631,-2.8135;2.8229,-2.9481,-.3943;.6972,.1767,-2.4899;1.4175,-1.1096,-3.3584;3.6181,-4.4846,-1.4575;3.8085,-4.6022,.2387;4.9491,5.1776,1.5622;7.4007,4.6715,1.6179;7.1918,3.4262,.3015;6.2792,5.1927,-1.2508;6.4883,6.4568,.0493;4.9421,3.1142,-.7199;4.6246,2.3366,1.9376;2.4222,1.2609,1.6782;.1966,.5336,1.2405;-.7015,.1355,-.2059;-1.0581,1.7719,-1.7533;2.3099,4.6343,-4.1843;2.7553,6.312,-3.7663;3.595,4.9487,-2.978;1.599,-1.1487,2.0079;-1.993,5.0526,-1.9305;-.6537,5.9888,-2.6622;-1.9752,5.361,-3.6877; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22829999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;5;6;7;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2974,4.3418,-.4388;1.646,5.3751,-2.3421;-.6569,3.936,-3.0895;2.3355,-2.3802,-1.5097;2.5948,-2.5536,.8719;1.0037,-.7859,-2.4951;3.6742,-4.0104,-.5681;5.3618,4.6461,.7078;6.8445,4.3573,.7407;6.3009,5.4144,-.1875;4.4307,3.6166,.1199;3.9575,2.5941,1.1208;2.1911,3.6174,-.7745;2.7613,2.009,.9708;1.8729,2.4076,-.1212;.6985,1.7165,-.4911;1.3476,4.1683,-1.7517;.3011,.3938,.1576;-.1373,2.2713,-1.4661;.1728,3.4825,-2.0934;1.2367,-.7782,-.0686;1.5433,-1.3074,-1.3537;2.6384,5.2988,-3.3776;1.803,-1.4759,.9877;-1.3528,5.1631,-2.8135;2.8229,-2.9481,-.3943;.6972,.1767,-2.4899;1.4175,-1.1096,-3.3584;3.6181,-4.4846,-1.4575;3.8085,-4.6022,.2387;4.9491,5.1776,1.5622;7.4007,4.6715,1.6179;7.1918,3.4262,.3015;6.2792,5.1927,-1.2508;6.4883,6.4568,.0493;4.9421,3.1142,-.7199;4.6246,2.3366,1.9376;2.4222,1.2609,1.6782;.1966,.5336,1.2405;-.7015,.1355,-.2059;-1.0581,1.7719,-1.7533;2.3099,4.6343,-4.1843;2.7553,6.312,-3.7663;3.595,4.9487,-2.978;1.599,-1.1487,2.0079;-1.993,5.0526,-1.9305;-.6537,5.9888,-2.6622;-1.9752,5.361,-3.6877; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. 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 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 21 21 23 23 23 24 25 25 25 11 13 17 23 20 25 22 26 24 26 22 27 28 26 29 30 9 10 11 31 10 32 33 34 35 12 36 14 37 15 17 15 38 16 18 19 20 21 39 40 20 41 22 24 42 43 44 45 46 47 48 1.4568 1.3643 1.3763 1.4362 1.3735 1.4374 1.3427 1.3432 1.3423 1.3458 1.366 1.0102 1.0106 1.3723 1.0095 1.0095 1.5109 1.5079 1.5075 1.0876 1.5082 1.0851 1.0864 1.0864 1.0853 1.507 1.1042 1.3401 1.0855 1.4113 1.4035 1.463 1.084 1.412 1.5259 1.3989 1.4026 1.5166 1.0969 1.0973 1.3988 1.0861 1.4232 1.3869 1.0956 1.0914 1.0943 1.0906 1.0963 1.0924 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 11 17 20 22 24 22 22 27 26 26 29 9 9 10 10 11 8 8 10 10 32 8 8 9 9 34 1 1 1 8 8 12 11 11 14 1 1 15 12 12 15 13 13 14 15 15 18 2 2 13 16 16 16 21 21 39 16 16 20 3 3 17 18 18 22 4 4 6 2 2 2 42 42 43 5 5 21 3 3 3 46 46 47 4 4 5 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 13 23 25 26 26 27 28 28 29 30 30 11 31 11 31 31 32 33 32 33 33 34 35 34 35 35 8 12 36 12 36 36 14 37 37 15 17 17 15 38 38 14 16 16 18 19 19 13 20 20 21 39 40 39 40 40 20 41 41 17 19 19 22 24 24 6 21 21 42 43 44 43 44 44 21 45 45 46 47 48 47 48 48 5 7 7 117.4426 114.3628 115.7887 117.0956 114.6197 118.642 115.452 115.7099 116.1451 115.7904 115.8552 118.9547 116.6597 120.0755 116.9852 113.9338 117.7257 117.9483 118.639 117.8473 114.2724 117.6918 117.8634 117.8082 118.4719 114.3963 106.8644 110.3794 107.162 113.4714 108.7348 109.9912 120.1383 117.8879 121.9539 121.6074 116.7608 121.55 120.4441 120.4934 119.0218 116.239 119.0675 124.5601 121.971 119.042 118.9787 120.8362 120.3864 118.7574 116.4759 109.5188 107.5273 107.7272 109.4109 105.6627 121.5637 120.561 117.8734 121.416 118.5021 119.9898 123.7073 121.8069 114.376 116.1729 121.9439 121.8299 110.8491 106.3459 110.9639 109.447 109.6899 109.4779 125.3834 115.5926 119.0223 110.5703 111.2248 106.0845 109.7829 109.2912 109.8102 126.5727 116.5671 116.8226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 13 13 13 11 11 23 23 17 17 17 25 25 20 20 20 26 26 22 22 26 26 24 24 27 27 28 28 29 29 30 30 11 11 31 31 11 11 31 31 9 9 9 10 10 10 31 31 31 32 32 33 33 1 1 8 8 36 36 11 11 37 37 1 1 17 17 1 1 15 15 12 12 38 38 13 13 14 14 15 15 15 19 19 19 15 15 18 18 2 2 13 13 16 16 39 39 40 40 16 16 41 41 18 18 24 24 18 18 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 11 11 11 13 13 17 17 23 23 23 20 20 25 25 25 22 22 26 26 24 24 26 26 22 22 22 22 26 26 26 26 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 8 12 36 15 17 13 20 42 43 44 17 19 46 47 48 6 21 5 7 21 45 4 7 4 21 4 21 4 5 4 5 32 33 32 33 34 35 34 35 1 12 36 1 12 36 1 12 36 34 35 34 35 14 37 14 37 14 37 15 38 15 38 14 16 14 16 2 20 2 20 13 16 13 16 18 19 18 19 21 39 40 21 39 40 20 41 20 41 3 19 3 19 22 24 22 24 22 24 3 17 3 17 4 6 4 6 5 45 5 45 -166.4713 -42.6507 77.113 27.5072 -155.7337 79.2706 -102.38 59.8327 178.712 -62.3088 -68.1897 115.3005 -60.3181 61.9285 -178.707 -176.8013 0.5906 0.2277 -177.4581 -0.138 179.3763 -0.4573 177.2233 -157.8484 24.7565 -14.0076 168.5973 -20.8624 161.2201 -161.8259 20.2566 -141.2832 2.2843 1.5205 145.088 -0.3096 143.3105 -145.4903 -1.8702 -150.1694 87.9373 -34.8033 -80.1069 157.9998 35.2592 66.0659 -55.8274 -178.568 145.1285 0.3172 0.221 -144.5903 31.0048 -150.5891 150.9191 -30.6749 -87.0363 91.3697 -3.3532 178.9888 178.3072 0.6492 2.6046 178.5971 -173.9994 1.993 0.6836 -177.6922 177.4447 -0.9311 -14.7699 169.4839 162.9223 -12.8239 179.129 -1.9262 -5.2366 173.7083 -64.089 58.4216 172.7733 116.9655 -120.5239 -6.1722 0.8693 -178.6128 179.8461 0.364 4.9821 -178.5592 -176.6346 -0.1759 -60.6408 123.3857 175.9179 -0.0555 61.5149 -114.4585 176.7588 0.1977 -3.7456 179.6932 -177.3129 -0.068 -1.0693 176.1756 177.1693 -2.3297 0.8463 -178.6528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00252 0.00283 0.00323 0.00351 0.00418 0.00487 0.00576 0.00608 0.00909 0.00996 0.01044 0.01067 0.01332 0.01354 0.01417 0.01559 0.01646 0.01649 0.01673 0.01715 0.01933 0.01978 0.01991 0.02094 0.02224 0.02264 0.02432 0.02523 0.02559 0.02811 0.02881 0.02948 0.03258 0.03408 0.03905 0.04010 0.04391 0.05112 0.05309 0.05551 0.05824 0.05931 0.06059 0.06756 0.07889 0.08383 0.08728 0.08738 0.08780 0.08857 0.08918 0.10874 0.11409 0.11808 0.11832 0.11973 0.12645 0.12732 0.12847 0.13022 0.13391 0.13505 0.13959 0.15277 0.16760 0.17148 0.17746 0.17861 0.18254 0.18341 0.18383 0.18545 0.18656 0.18791 0.19038 0.19757 0.20062 0.20592 0.20899 0.21040 0.21841 0.22623 0.22672 0.23428 0.23692 0.24540 0.24808 0.26066 0.26571 0.27146 0.27317 0.27600 0.28386 0.30560 0.30969 0.31296 0.32448 0.32807 0.32886 0.33109 0.33499 0.33693 0.34207 0.34334 0.34396 0.34612 0.34763 0.35006 0.35316 0.35572 0.35684 0.35969 0.36067 0.36113 0.36213 0.36350 0.36679 0.36721 0.38012 0.39510 0.40159 0.41007 0.41804 0.43702 0.45474 0.46143 0.46435 0.47088 0.47489 0.47593 0.48061 0.48143 0.49655 0.51251 0.51482 0.55690 0.58245 0.59015 Angle between quadratic step and forces= 69.90 degrees. 1 2 0.00000962 0.00000000 0.00000000 0.00000000 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 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 2.75304 2.57812 2.60081 2.71410 2.59550 2.71628 2.53737 2.53819 2.53651 2.54311 2.58131 1.90904 1.90974 2.59332 1.90765 1.90766 2.85519 2.84952 2.84870 2.05522 2.85004 2.05057 2.05305 2.05298 2.05089 2.84787 2.08663 2.53245 2.05136 2.66697 2.65226 2.76473 2.04844 2.66821 2.88349 2.64358 2.65046 2.86598 2.07287 2.07359 2.64338 2.05251 2.68949 2.62083 2.07043 2.06246 2.06794 2.06102 2.07164 2.06430 2.06229 2.04976 1.99601 2.02089 2.04370 2.00049 2.07069 2.01502 2.01952 2.02711 2.02092 2.02206 2.07615 2.03610 2.09571 2.04178 1.98852 2.05470 2.05859 2.07064 2.05682 1.99443 2.05411 2.05710 2.05614 2.06772 1.99659 1.86514 1.92648 1.87033 1.98045 1.89778 1.91971 2.09681 2.05753 2.12850 2.12245 2.03786 2.12145 2.10215 2.10301 2.07732 2.02875 2.07812 2.17398 2.12880 2.07768 2.07657 2.10899 2.10114 2.07271 2.03289 1.91146 1.87671 1.88019 1.90958 1.84416 2.12169 2.10419 2.05728 2.11911 2.06825 2.09422 2.15910 2.12593 1.99624 2.02760 2.12832 2.12633 1.93468 1.85609 1.93669 1.91021 1.91445 1.91075 2.18835 2.01747 2.07733 1.92982 1.94124 1.85152 1.91607 1.90749 1.91655 2.20911 2.03448 2.03894 -2.90547 -0.74439 1.34588 0.48009 -2.71807 1.38353 -1.78687 1.04428 3.11911 -1.08749 -1.19013 2.01237 -1.05275 1.08086 -3.11903 -3.08577 0.01031 0.00397 -3.09723 -0.00241 3.13071 -0.00798 3.09313 -2.75497 0.43208 -0.24448 2.94258 -0.36412 2.81382 -2.82439 0.35355 -2.46586 0.03987 0.02654 2.53226 -0.00540 2.50124 -2.53928 -0.03264 -2.62095 1.53479 -0.60743 -1.39813 2.75762 0.61539 1.15307 -0.97437 -3.11660 2.53297 0.00554 0.00386 -2.52358 0.54114 -2.62828 2.63403 -0.53538 -1.51907 1.59470 -0.05853 3.12394 3.11205 0.01133 0.04546 3.11711 -3.03686 0.03478 0.01193 -3.10131 3.09699 -0.01625 -0.25778 2.95805 2.84353 -0.22382 3.12639 -0.03362 -0.09140 3.03178 -1.11856 1.01965 3.01546 2.04143 -2.10354 -0.10773 0.01517 -3.11738 3.13891 0.00635 0.08695 -3.11645 -3.08286 -0.00307 -1.05838 2.15349 3.07035 -0.00097 1.07364 -1.99768 3.08502 0.00345 -0.06537 3.13624 -3.09469 -0.00119 -0.01866 3.07485 3.09219 -0.04066 0.01477 -3.11808 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.75304 2.57812 2.60081 2.71410 2.59550 2.71628 2.53737 2.53819 2.53651 2.54311 2.58131 1.90904 1.90974 2.59332 1.90765 1.90766 2.85519 2.84952 2.84871 2.05522 2.85004 2.05057 2.05305 2.05298 2.05089 2.84787 2.08663 2.53245 2.05136 2.66697 2.65226 2.76473 2.04844 2.66821 2.88349 2.64358 2.65046 2.86598 2.07287 2.07359 2.64338 2.05251 2.68949 2.62083 2.07043 2.06246 2.06794 2.06102 2.07164 2.06430 2.06229 2.04976 1.99601 2.02090 2.04370 2.00049 2.07069 2.01502 2.01952 2.02711 2.02092 2.02205 2.07615 2.03610 2.09571 2.04178 1.98852 2.05470 2.05859 2.07064 2.05682 1.99443 2.05411 2.05710 2.05614 2.06772 1.99659 1.86514 1.92648 1.87033 1.98045 1.89778 1.91971 2.09681 2.05753 2.12850 2.12245 2.03786 2.12145 2.10215 2.10301 2.07732 2.02875 2.07812 2.17398 2.12880 2.07768 2.07657 2.10899 2.10114 2.07271 2.03289 1.91146 1.87671 1.88019 1.90958 1.84416 2.12169 2.10419 2.05728 2.11911 2.06825 2.09422 2.15910 2.12593 1.99624 2.02760 2.12832 2.12633 1.93468 1.85609 1.93669 1.91021 1.91445 1.91075 2.18835 2.01747 2.07733 1.92982 1.94124 1.85152 1.91607 1.90749 1.91655 2.20911 2.03448 2.03894 -2.90547 -0.74439 1.34588 0.48009 -2.71807 1.38353 -1.78688 1.04428 3.11911 -1.08749 -1.19013 2.01238 -1.05275 1.08085 -3.11903 -3.08577 0.01031 0.00397 -3.09723 -0.00241 3.13071 -0.00798 3.09313 -2.75497 0.43208 -0.24448 2.94258 -0.36412 2.81382 -2.82439 0.35355 -2.46586 0.03987 0.02654 2.53226 -0.00540 2.50124 -2.53928 -0.03264 -2.62095 1.53479 -0.60743 -1.39813 2.75761 0.61539 1.15307 -0.97437 -3.11660 2.53297 0.00554 0.00386 -2.52358 0.54113 -2.62828 2.63403 -0.53538 -1.51907 1.59470 -0.05852 3.12394 3.11205 0.01133 0.04546 3.11711 -3.03686 0.03478 0.01193 -3.10131 3.09700 -0.01625 -0.25778 2.95805 2.84353 -0.22382 3.12639 -0.03362 -0.09139 3.03178 -1.11857 1.01964 3.01546 2.04143 -2.10354 -0.10773 0.01517 -3.11738 3.13891 0.00635 0.08695 -3.11645 -3.08286 -0.00307 -1.05839 2.15348 3.07034 -0.00097 1.07363 -1.99768 3.08502 0.00345 -0.06537 3.13624 -3.09469 -0.00118 -0.01866 3.07485 3.09219 -0.04066 0.01477 -3.11808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000054 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.488947e-12 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 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 21 21 23 23 23 24 25 25 25 11 13 17 23 20 25 22 26 24 26 22 27 28 26 29 30 9 10 11 31 10 32 33 34 35 12 36 14 37 15 17 15 38 16 18 19 20 21 39 40 20 41 22 24 42 43 44 45 46 47 48 1.4568 1.3643 1.3763 1.4362 1.3735 1.4374 1.3427 1.3432 1.3423 1.3458 1.366 1.0102 1.0106 1.3723 1.0095 1.0095 1.5109 1.5079 1.5075 1.0876 1.5082 1.0851 1.0864 1.0864 1.0853 1.507 1.1042 1.3401 1.0855 1.4113 1.4035 1.463 1.084 1.412 1.5259 1.3989 1.4026 1.5166 1.0969 1.0973 1.3988 1.0861 1.4232 1.3869 1.0956 1.0914 1.0943 1.0906 1.0963 1.0924 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 17 20 22 24 22 22 27 26 26 29 9 9 10 10 11 8 8 10 10 32 8 8 9 9 34 1 1 1 8 8 12 11 11 14 1 1 15 12 12 15 13 13 14 15 15 18 2 2 13 16 16 16 21 21 39 16 16 20 3 3 17 18 18 22 4 4 6 2 2 2 42 42 43 5 5 21 3 3 3 46 46 47 4 4 5 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 13 23 25 26 26 27 28 28 29 30 30 11 31 11 31 31 32 33 32 33 33 34 35 34 35 35 8 12 36 12 36 36 14 37 37 15 17 17 15 38 38 14 16 16 18 19 19 13 20 20 21 39 40 39 40 40 20 41 41 17 19 19 22 24 24 6 21 21 42 43 44 43 44 44 21 45 45 46 47 48 47 48 48 5 7 7 117.4426 114.3628 115.7887 117.0956 114.6197 118.642 115.452 115.7099 116.1451 115.7904 115.8552 118.9547 116.6597 120.0755 116.9852 113.9338 117.7257 117.9483 118.639 117.8473 114.2724 117.6918 117.8634 117.8082 118.4719 114.3963 106.8644 110.3794 107.162 113.4714 108.7348 109.9912 120.1383 117.8879 121.9539 121.6074 116.7608 121.55 120.4441 120.4934 119.0218 116.239 119.0675 124.5601 121.971 119.042 118.9787 120.8362 120.3864 118.7574 116.4759 109.5188 107.5273 107.7272 109.4109 105.6627 121.5637 120.561 117.8734 121.416 118.5021 119.9898 123.7073 121.8069 114.376 116.1729 121.9439 121.8299 110.8491 106.3459 110.9639 109.447 109.6899 109.4779 125.3834 115.5926 119.0223 110.5703 111.2248 106.0845 109.7829 109.2912 109.8102 126.5727 116.5671 116.8226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 23 23 17 17 17 25 25 20 20 20 26 26 22 22 26 26 24 24 27 27 28 28 29 29 30 30 11 11 31 31 11 11 31 31 9 9 9 10 10 10 31 31 31 32 32 33 33 1 1 8 8 36 36 11 11 37 37 1 1 17 17 1 1 15 15 12 12 38 38 13 13 14 14 15 15 15 19 19 19 15 15 18 18 2 2 13 13 16 16 39 39 40 40 16 16 41 41 18 18 24 24 18 18 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 11 11 11 13 13 17 17 23 23 23 20 20 25 25 25 22 22 26 26 24 24 26 26 22 22 22 22 26 26 26 26 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 8 12 36 15 17 13 20 42 43 44 17 19 46 47 48 6 21 5 7 21 45 4 7 4 21 4 21 4 5 4 5 32 33 32 33 34 35 34 35 1 12 36 1 12 36 1 12 36 34 35 34 35 14 37 14 37 14 37 15 38 15 38 14 16 14 16 2 20 2 20 13 16 13 16 18 19 18 19 21 39 40 21 39 40 20 41 20 41 3 19 3 19 22 24 22 24 22 24 3 17 3 17 4 6 4 6 5 45 5 -166.4713 -42.6507 77.113 27.5072 -155.7337 79.2706 -102.38 59.8327 178.712 -62.3088 -68.1897 115.3005 -60.3181 61.9285 -178.707 -176.8013 0.5906 0.2277 -177.4581 -0.138 179.3763 -0.4573 177.2233 -157.8484 24.7565 -14.0076 168.5973 -20.8624 161.2201 -161.8259 20.2566 -141.2832 2.2843 1.5205 145.088 -0.3096 143.3105 -145.4903 -1.8702 -150.1694 87.9373 -34.8033 -80.1069 157.9998 35.2592 66.0659 -55.8274 -178.568 145.1285 0.3172 0.221 -144.5903 31.0048 -150.5891 150.9191 -30.6749 -87.0363 91.3697 -3.3532 178.9888 178.3072 0.6492 2.6046 178.5971 -173.9994 1.993 0.6836 -177.6922 177.4447 -0.9311 -14.7699 169.4839 162.9223 -12.8239 179.129 -1.9262 -5.2366 173.7083 -64.089 58.4216 172.7733 116.9655 -120.5239 -6.1722 0.8693 -178.6128 179.8461 0.364 4.9821 -178.5592 -176.6346 -0.1759 -60.6408 123.3857 175.9179 -0.0555 61.5149 -114.4585 176.7588 0.1977 -3.7456 179.6932 -177.3129 -0.068 -1.0693 176.1756 177.1693 -2.3297 0.8463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 48 48 48 1.00e+00 60 F 0.000000 2.723553 0.000000 4.777825 2.816559 0.000000 6.874412 7.830353 7.165619 0.000000 7.053889 8.607829 8.269306 2.401906 0.000000 5.981876 6.196340 5.040617 2.299296 4.122240 0.000000 8.361672 9.764700 9.394803 2.310000 2.315387 4.608956 0.000000 2.380991 4.862210 7.151855 7.965216 7.714803 7.665407 8.911244 0.000000 3.738105 6.128993 8.433234 8.413623 8.113994 8.428408 9.043309 1.510899 0.000000 3.199188 5.129555 7.682368 8.844712 8.851343 8.475246 9.791390 1.507901 1.508177 0.000000 1.456848 4.112039 6.023810 6.557983 6.481248 6.161553 7.695218 1.507470 2.600109 2.612381 0.000000 2.433650 5.006973 6.389144 5.856156 5.330802 5.764097 6.822906 2.520570 3.404101 3.893249 1.507029 0.000000 1.364284 2.417496 3.684036 6.044272 6.399577 4.874402 7.773399 3.648116 4.949474 4.523741 2.411565 2.785635 0.000000 2.777788 4.852841 5.646528 5.059565 4.566671 4.786730 6.279695 3.712978 4.715941 5.046528 2.468820 1.340115 2.440897 0.000000 2.423065 3.713557 4.188908 5.006533 5.110824 4.073019 6.680960 4.227394 5.409373 5.352848 2.839395 2.433777 1.411301 1.463033 0.000000 3.694466 4.208274 3.676273 4.527776 4.866973 3.220427 6.454332 5.636175 6.801804 6.719658 4.232357 3.740323 2.433442 2.545139 1.411954 0.000000 2.357003 1.376288 2.421132 6.627056 7.322707 5.021470 8.585163 4.731938 6.038508 5.341790 3.648650 4.188226 1.403516 3.751352 2.456519 2.832235 0.000000 4.991979 5.733327 4.899882 3.822832 3.802405 2.986985 5.594776 6.632897 7.672357 7.830910 5.238408 4.374763 3.851300 3.053271 2.569716 1.525875 4.357428 0.000000 4.140009 3.685312 2.382588 5.268172 6.017481 3.421568 7.402291 6.372301 7.613632 7.277707 5.019165 4.854332 2.777055 3.795928 2.422464 1.398921 2.425940 2.520638 0.000000 3.638542 2.411261 1.373478 6.276144 7.147944 4.367063 8.410120 6.010510 7.301276 6.702102 4.800633 5.044264 2.414778 4.273197 2.816941 2.441773 1.402563 3.824051 1.398815 0.000000 5.531532 6.572678 5.910629 2.418800 2.425074 2.437629 4.078980 6.858754 7.646952 8.000570 5.436111 4.493368 4.553096 3.342638 3.249128 2.586850 5.226167 1.516609 3.624956 4.835817 0.000000 5.985587 6.756035 5.945400 1.342718 2.758971 1.365972 3.530457 7.367144 8.036032 8.317310 5.895269 5.212841 5.000905 4.229088 3.927983 3.256060 5.493633 2.592553 3.955283 5.036740 1.423217 0.000000 3.160190 1.436240 3.577597 7.908786 8.928613 6.362011 9.778958 4.953140 5.961409 4.858417 4.274932 5.412181 3.131020 5.454004 4.421476 4.992770 2.363846 6.482243 4.530359 3.320722 7.060049 6.995537 0.000000 6.173620 7.619031 7.208636 2.708959 1.342264 3.639385 3.513623 7.086753 7.713851 8.311958 5.795774 4.607010 5.403517 3.614289 4.039326 3.687629 6.290373 2.537862 4.881381 6.061085 1.386885 2.361840 8.102524 0.000000 5.285600 3.042949 1.437393 8.497393 9.418726 6.406654 10.698866 7.599484 8.970870 8.095518 6.666682 7.090690 4.370993 6.418257 5.024534 4.634647 3.067410 5.857372 3.413987 2.381246 7.038374 7.237810 4.033075 8.275556 0.000000 7.305493 8.628809 8.171006 1.343152 1.345757 3.521090 1.372326 8.082883 8.416099 9.059344 6.778281 5.856590 6.606842 5.142041 5.446213 5.126563 7.393424 4.222892 6.095431 7.159835 2.707556 2.291251 8.771919 2.262250 9.438283 0.000000 5.321313 5.286418 4.040541 3.191061 4.728299 1.010223 5.485232 7.208315 8.105798 8.008553 5.708179 5.432439 4.124704 4.426513 3.459783 2.523123 4.111094 2.685734 2.476261 3.370578 2.658071 2.051667 5.549127 4.005973 5.401073 4.321421 0.000000 6.463422 6.567866 5.462040 2.423873 4.622399 1.010591 4.614488 8.075868 8.725943 8.744447 6.596597 6.342948 5.442403 5.502094 4.801839 4.089628 5.517479 3.983552 4.174736 4.923106 3.311352 2.018335 6.523721 4.378554 6.878815 3.760488 1.711031 0.000000 8.890761 10.093876 9.583650 2.464945 3.194050 4.646716 1.009486 9.544545 9.665437 10.334457 8.293240 7.541286 8.255022 6.985504 7.234214 6.921821 8.950653 6.116337 7.729494 8.703398 4.619225 3.796036 10.018094 4.280850 10.937386 2.030575 5.596876 4.454977 0.000000 8.984144 10.530150 10.194005 3.187984 2.463901 5.468467 1.009489 9.389545 9.473213 10.330848 8.243153 7.251697 8.438262 6.733530 7.281013 7.080292 9.324092 6.104759 8.106799 9.166175 4.618581 4.303733 10.605501 3.788998 11.459274 2.026777 6.321600 5.554628 1.710835 0.000000 2.725915 5.117956 7.389679 8.566652 8.111082 8.221382 9.517454 1.087574 2.222661 2.223708 2.187578 2.802197 3.937097 3.895670 4.468755 5.853444 4.997120 6.816239 6.594621 6.248947 7.205065 7.883963 5.454871 7.382175 7.672032 8.624148 7.714100 8.730013 10.210168 9.934612 0.000000 4.601685 7.020923 9.360841 9.228424 8.709424 9.360620 9.697400 2.232894 1.085118 2.240723 3.489632 4.051883 5.828728 5.388098 6.221430 7.622272 6.945991 8.416333 8.490787 8.211516 8.398700 8.881781 6.930210 8.337924 9.823496 9.113918 9.056161 9.694477 10.373021 10.040277 2.503879 0.000000 4.068479 6.445389 8.565115 7.783219 7.564083 7.990982 8.272403 2.236467 1.086428 2.232865 2.773613 3.438610 5.118694 4.699546 5.432046 6.761227 6.238643 7.529774 7.627201 7.416505 7.299137 7.553289 6.146223 7.317126 9.258994 7.759111 7.780204 8.204353 8.857011 8.712424 3.112232 1.824017 0.000000 3.205453 4.763551 7.284960 8.542213 8.836617 8.069939 9.589024 2.230822 2.232392 1.086388 2.789338 4.215200 4.406962 5.239037 5.333778 6.618606 5.061762 7.794303 7.053616 6.397130 7.904232 8.043081 4.217875 8.337749 7.790394 8.885573 7.606290 8.233952 10.038673 10.210951 3.111662 3.123881 2.522484 0.000000 3.859198 5.507896 8.201257 9.887850 9.850028 9.434636 10.856470 2.231881 2.238984 1.085283 3.507955 4.740625 5.215993 5.875609 6.142265 7.502288 5.908258 8.663310 7.982103 7.302244 8.940859 9.311530 5.282660 9.260696 8.446949 10.103734 8.912073 9.725052 11.411556 11.380661 2.508839 2.545653 3.121399 1.825396 0.000000 2.071472 4.313688 6.135121 6.132458 6.337772 5.820110 7.238140 2.135644 2.701408 2.724091 1.104196 2.151321 2.797170 2.972502 3.205934 4.473721 3.885372 5.450632 5.202693 4.976773 5.413433 5.612868 4.140427 5.817129 6.943078 6.430340 5.457256 6.101271 7.748498 7.857927 3.076567 3.732921 2.490309 2.527838 3.762366 0.000000 3.380749 6.034990 7.464889 6.274750 5.400902 6.519990 6.889588 2.718392 3.231687 4.098676 2.231569 1.085532 3.862362 2.124638 3.437393 4.658068 5.263516 5.063141 5.853681 6.113939 5.020470 5.797085 6.400884 4.837232 8.141898 6.050861 6.300234 7.085904 7.685638 7.190258 2.883961 3.641502 3.233363 4.589270 4.900534 2.787094 0.000000 3.839163 5.804502 6.274391 4.840228 3.902576 4.859811 5.865135 4.587193 5.479327 5.981358 3.465708 2.108368 3.409109 1.083986 2.203241 2.807952 4.622923 2.750096 4.178350 4.921351 2.935093 4.069528 6.473954 2.889679 7.046436 4.708716 4.639394 5.656479 6.653815 6.194342 4.662497 6.034961 5.415948 6.238164 6.795851 3.941475 2.464732 0.000000 5.190150 6.194947 5.572678 4.541905 3.926515 4.043179 6.001028 6.623911 7.685392 7.945104 5.356127 4.290076 4.189110 2.971069 2.859397 2.156382 4.846600 1.096917 3.233778 4.451057 2.125184 3.454418 7.070871 2.585037 6.345744 4.657524 3.780745 5.033953 6.645867 6.358069 6.652567 8.316455 7.627692 8.056869 8.722920 5.746550 4.831551 2.381984 0.000000 5.808441 6.125997 4.770856 4.153620 4.388448 2.999518 6.038777 7.612084 8.698356 8.769309 6.209919 5.432442 4.562242 4.109161 3.434650 2.130927 4.780323 1.097299 2.543218 3.940724 2.147164 2.904966 6.919109 3.208450 5.700903 4.686799 2.678543 3.997330 6.447538 6.556166 7.776741 9.462887 8.566795 8.683193 9.576895 6.402115 6.148709 3.817550 1.748484 0.000000 5.225196 4.543371 2.574848 5.368118 6.240615 3.368055 7.565380 7.452080 8.680762 8.359121 6.085940 5.838964 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9.316502 7.855289 9.184169 8.058591 7.232498 6.407116 4.179074 4.374551 4.825755 5.630409 9.359029 1.784167 1.786703 0.000000 0.2448762 0.1437623 0.1023580 1 -1181.94327351 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 3.82D-14 1.00D-09 XBig12= 2.77D+02 7.52D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.82D-14 1.00D-09 XBig12= 4.01D+01 8.06D-01. 144 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 3.58D-01 6.57D-02. 144 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 1.13D-03 2.47D-03. 144 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 1.71D-06 9.22D-05. 106 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 1.55D-09 2.48D-06. 18 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 1.48D-12 8.65D-08. 3 vectors produced by pass 7 Test12= 3.82D-14 1.00D-09 XBig12= 1.68D-15 3.72D-09. 1 vectors produced by pass 8 Test12= 3.82D-14 1.00D-09 XBig12= 3.87D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 848 with 147 vectors. Isotropic polarizability for W= 0.000000 317.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.14685 0.15272 0.15409 0.15769 0.16466 0.16538 0.16911 0.17124 0.17296 0.17768 0.18821 0.19273 0.19449 0.19940 0.21641 0.22544 0.23068 0.24160 0.24484 0.24858 0.25717 0.26532 0.26868 0.27958 0.29190 0.29262 0.30872 0.31551 0.32717 0.34161 0.34754 0.35593 0.38389 0.39050 0.39602 0.40965 0.41976 0.44279 0.46381 0.47355 0.48195 0.49027 0.49427 0.50751 0.51085 0.51785 0.52014 0.52635 0.53408 0.54040 0.54335 0.55362 0.55861 0.56200 0.56642 0.57247 0.58073 0.58451 0.58851 0.59254 0.59984 0.60479 0.60882 0.61261 0.62091 0.62787 0.63276 0.63853 0.63932 0.64584 0.65400 0.65706 0.66118 0.66333 0.66656 0.67358 0.67746 0.70183 0.70862 0.70992 0.71828 0.72660 0.73031 0.75023 0.76091 0.76810 0.77773 0.77978 0.78923 0.79092 0.79944 0.80884 0.81310 0.81992 0.82337 0.83287 0.83687 0.83759 0.84327 0.85030 0.85316 0.86355 0.86703 0.87324 0.87441 0.87723 0.88211 0.88675 0.89107 0.89871 0.90444 0.91265 0.91434 0.91729 0.92210 0.92811 0.94584 0.94920 0.95618 0.96699 0.97495 0.98136 0.98700 0.99938 1.01729 1.02233 1.02594 1.03128 1.04764 1.06643 1.07190 1.08317 1.08868 1.09920 1.11689 1.13149 1.14492 1.15485 1.16354 1.17068 1.18459 1.18620 1.20283 1.23243 1.23884 1.24596 1.26471 1.26689 1.28961 1.29998 1.30680 1.31851 1.33111 1.33812 1.35088 1.35486 1.35825 1.37187 1.37730 1.37870 1.38466 1.39865 1.41219 1.43587 1.43787 1.44167 1.45053 1.46818 1.47049 1.48308 1.49497 1.52970 1.54234 1.56082 1.56762 1.57963 1.58986 1.60296 1.62007 1.63216 1.63552 1.65477 1.66629 1.67019 1.68951 1.70897 1.72422 1.73398 1.73794 1.74923 1.76462 1.77068 1.77546 1.78202 1.78831 1.79399 1.79836 1.81349 1.81686 1.82293 1.83665 1.84589 1.85855 1.86761 1.87737 1.88773 1.90028 1.90674 1.91271 1.91992 1.93342 1.93803 1.94393 1.95361 1.96199 1.96584 1.97202 1.98383 1.99238 1.99922 2.01355 2.02306 2.02777 2.03068 2.03974 2.04168 2.05033 2.05483 2.06120 2.07466 2.07613 2.07879 2.08254 2.09651 2.10137 2.10830 2.11646 2.12092 2.12903 2.13683 2.14412 2.16179 2.16737 2.17408 2.18105 2.19749 2.20639 2.21079 2.22559 2.24436 2.26542 2.27006 2.28509 2.29533 2.30130 2.30427 2.31676 2.32541 2.33273 2.33943 2.34749 2.35309 2.36906 2.37882 2.38995 2.40127 2.40946 2.41148 2.42205 2.42410 2.42858 2.45241 2.45918 2.46415 2.46826 2.47610 2.49813 2.50043 2.51564 2.52152 2.52967 2.53046 2.53975 2.54647 2.54974 2.55318 2.57633 2.57946 2.58716 2.59018 2.60524 2.61615 2.62048 2.63779 2.64239 2.65703 2.65882 2.67327 2.67465 2.69022 2.69520 2.71427 2.71786 2.73077 2.73519 2.73813 2.74506 2.75885 2.76242 2.77814 2.78955 2.80355 2.80584 2.81514 2.81702 2.82032 2.82892 2.84313 2.85497 2.86289 2.86770 2.87270 2.90031 2.91914 2.94155 2.96161 2.96870 2.97798 3.00313 3.02612 3.04799 3.06290 3.09596 3.10130 3.13936 3.14370 3.16180 3.20397 3.21009 3.22979 3.25005 3.25823 3.25987 3.29766 3.30501 3.34380 3.35016 3.35262 3.37309 3.37535 3.38395 3.41844 3.42471 3.44361 3.44584 3.47803 3.51323 3.54853 3.57996 3.58341 3.59525 3.61105 3.68541 3.93562 4.00928 4.08725 4.11810 4.12465 4.16087 4.18072 4.20017 4.25130 4.30050 4.30995 4.34326 4.35855 4.37000 4.39681 4.42610 4.44128 4.45984 4.54507 4.57681 4.59553 4.65797 4.67042 4.73478 4.77448 5.14974 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 O O N N N N 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 -0.569275 -0.550852 -0.553479 -0.574810 -0.533378 -0.651934 -0.637824 -0.094843 -0.236957 -0.238104 0.156983 -0.123093 0.281919 -0.089547 0.047436 0.057169 0.256815 -0.335456 -0.220082 0.322347 0.103614 0.443773 -0.087979 0.041956 -0.091154 0.597750 0.286727 0.285391 0.284781 0.284943 0.113675 0.124270 0.123671 0.122640 0.121918 0.108614 0.113573 0.104258 0.130264 0.127787 0.104478 0.116238 0.127496 0.123382 0.104577 0.113771 0.130240 0.126312 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N N C C C C C C C C C C C C C C C C C C C -0.569275 -0.550852 -0.553479 -0.574810 -0.533378 -0.079816 -0.068100 0.018832 0.010985 0.006454 0.265597 -0.009519 0.281919 0.014710 0.047436 0.057169 0.256815 -0.077406 -0.115604 0.322347 0.103614 0.443773 0.279137 0.146533 0.279169 0.597750 0.00000 329.051 -18.684 329.319 64.298 -48.219 294.151 374.538 -22.315 359.957 74.577 -50.968 355.610 -0.6808 0.0009 0.0010 0.0011 2.7267 5.5935 19.9481 28.0811 40.5211 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 19.9187 28.0771 40.5174 48.2557 49.4289 59.1667 70.5333 78.7433 101.3369 117.1426 134.7482 154.2729 162.5126 169.0044 198.1096 219.6515 221.3451 225.9427 259.9541 269.4750 285.3542 310.8475 314.7336 343.5988 348.3052 352.7924 414.1349 438.5503 445.4641 452.2589 460.7304 467.0242 473.6989 489.6567 500.0057 525.2360 531.5321 550.2953 583.3629 598.6006 617.1104 638.5441 661.6900 679.0714 709.0026 731.3647 734.1971 745.9722 775.9850 782.8398 789.8968 797.1450 826.4099 836.1743 875.1518 878.9706 910.7066 929.3470 938.2062 956.7242 977.0367 980.6962 988.5597 997.7925 1004.5118 1049.6415 1059.7153 1062.9287 1065.8012 1079.8175 1089.1593 1137.5074 1143.6730 1168.2160 1172.3616 1177.0250 1187.7020 1197.5459 1198.7856 1211.0548 1214.5360 1218.5368 1222.0960 1225.2007 1239.8026 1260.4799 1306.2535 1317.9369 1318.2628 1326.7604 1346.9768 1357.0951 1366.5352 1389.6433 1415.6191 1437.9730 1451.2781 1468.3281 1477.9416 1478.5351 1485.8580 1487.2195 1490.2783 1492.2849 1497.0455 1507.0664 1516.1739 1516.8364 1529.5702 1591.2999 1603.7191 1624.4312 1634.0407 1642.7810 1651.4522 1701.6446 2953.3784 3030.4516 3035.8352 3036.7036 3069.4657 3110.6466 3120.5216 3139.4434 3141.1493 3143.5720 3149.5825 3155.2887 3159.3362 3192.3367 3198.3088 3220.9216 3221.2534 3232.3941 3572.6068 3594.2752 3694.3988 3718.4474 5.1739 5.2099 3.9947 3.7727 3.4251 3.1311 2.8668 3.8569 3.6424 4.4988 2.1044 1.2733 1.3957 3.4142 4.1769 4.9223 5.4574 4.0581 4.2561 3.8733 5.4566 4.9507 2.3916 3.0033 4.8689 3.2494 3.7890 2.0620 2.7200 1.2636 3.5299 1.4278 1.6942 2.4008 4.0570 2.6030 1.9531 3.8318 5.7696 6.0332 4.3444 4.0285 4.8034 3.9222 4.3573 6.6787 3.5195 7.3410 1.6655 2.0238 4.3629 5.0819 4.9231 1.2692 1.4625 1.9495 3.8236 2.4400 3.2113 3.8894 1.4004 2.5463 1.5359 3.2800 5.0695 3.1558 1.5973 1.6309 2.5065 1.5791 3.2257 1.5456 2.1284 1.2571 1.2547 2.0110 1.4256 1.3780 1.3940 1.8846 1.4445 1.7412 2.4794 1.7483 1.4345 3.1855 1.3634 2.6525 4.6251 1.9607 2.4868 1.5524 2.5909 3.8580 1.6603 1.9435 2.8791 1.2684 2.1636 1.0905 1.5792 1.4296 1.0675 1.0827 2.2904 1.0495 1.0525 1.4481 3.4761 5.4013 8.4167 1.3502 7.0674 3.2077 1.7283 7.2740 1.0822 1.0605 1.0327 1.0346 1.1026 1.1059 1.0990 1.0513 1.0902 1.0588 1.1043 1.1067 1.0898 1.0908 1.0872 1.1191 1.0963 1.1161 1.0470 1.0467 1.1025 1.1021 0.0012 0.0024 0.0039 0.0052 0.0049 0.0065 0.0084 0.0141 0.0220 0.0364 0.0225 0.0179 0.0217 0.0575 0.0966 0.1399 0.1575 0.1221 0.1695 0.1657 0.2618 0.2818 0.1396 0.2089 0.3480 0.2383 0.3829 0.2337 0.3180 0.1523 0.4415 0.1835 0.2240 0.3391 0.5976 0.4231 0.3251 0.6837 1.1568 1.2737 0.9748 0.9678 1.2391 1.0657 1.2905 2.1048 1.1178 2.4069 0.5909 0.7307 1.6038 1.9026 1.9810 0.5229 0.6599 0.8874 1.8685 1.2417 1.6654 2.0975 0.7876 1.4429 0.8844 1.9240 3.0139 2.0485 1.0568 1.0856 1.6775 1.0848 2.2545 1.1783 1.6403 1.0108 1.0161 1.6414 1.1848 1.1643 1.1803 1.6285 1.2554 1.5233 2.1817 1.5462 1.2992 2.9819 1.3706 2.7145 4.7356 2.0335 2.6583 1.6845 2.8506 4.3896 1.9603 2.3678 3.5727 1.6112 2.7844 1.4046 2.0542 1.8630 1.3969 1.4206 3.0244 1.4045 1.4255 1.9630 4.7916 8.0585 12.7541 2.0991 11.1182 5.1004 2.7771 12.4097 5.5615 5.7384 5.6077 5.6213 6.1206 6.3050 6.3055 6.1051 6.3379 6.1646 6.4540 6.4916 6.4090 6.5496 6.5523 6.8404 6.7026 6.8710 7.8735 7.9673 8.8654 8.9786 0.3482 0.2548 0.0821 3.5459 4.1318 2.5502 2.9151 2.4610 3.6413 3.6917 3.0861 0.4513 2.7732 1.0267 2.7048 2.7247 9.8605 3.4615 5.9374 2.1074 9.9664 2.0881 6.7687 14.8007 2.0883 8.0755 8.6639 326.3842 188.0429 97.3156 64.9402 151.9967 162.3387 35.0964 2.1731 8.5938 45.7299 26.3159 20.9050 5.0304 2.6076 22.8757 1.5152 19.6706 3.4407 9.7589 7.6249 6.7079 1.0621 8.4104 18.3824 21.3140 40.5971 7.8846 14.3522 31.8351 17.3112 23.4070 7.8871 23.8867 18.1017 74.8015 8.3901 12.3962 55.2076 91.7624 55.0727 8.6667 99.5643 59.6506 98.9183 137.0408 272.0197 3.1723 7.4881 40.0644 26.7095 15.0752 0.2368 21.0876 1.2312 76.4620 11.9899 0.7132 19.9416 93.0118 43.7627 241.2355 13.4966 16.1036 9.4461 37.4701 70.9701 10.1001 59.0024 119.7965 88.4446 30.0665 515.1910 0.8194 226.0900 63.7453 5.6671 4.3206 57.5428 10.4495 11.2972 2.0674 146.9187 276.9467 75.0862 219.7894 59.2998 636.7820 468.8884 28.7058 99.5412 50.6429 112.2125 68.6809 20.2711 49.8828 44.9833 27.7469 52.2051 18.0372 43.4729 31.1240 15.4318 10.5391 1.8936 0.7699 25.8439 31.8208 141.0349 88.5743 158.3600 56.7742 0.03 0.03 -0.03 0.03 -0.03 -0.05 0.03 -0.05 0.00 -0.16 -0.09 -0.04 0.03 -0.04 -0.05 -0.17 -0.06 0.03 -0.14 -0.12 -0.10 -0.03 0.13 0.06 -0.02 0.22 0.11 -0.05 0.19 0.10 0.05 0.08 0.01 0.07 0.05 -0.01 0.05 0.00 -0.01 0.08 0.02 -0.01 0.06 0.01 0.00 0.06 -0.00 0.03 0.04 -0.02 -0.02 0.06 0.01 0.06 0.05 -0.02 0.03 0.04 -0.03 0.00 0.02 -0.01 0.02 -0.10 -0.06 0.00 0.03 -0.04 -0.04 0.08 -0.01 -0.01 0.03 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0.11 -0.09 -0.13 -0.00 0.00 -0.07 0.03 -0.01 -0.09 0.03 0.00 -0.04 -0.03 0.16 0.02 -0.08 0.15 0.08 -0.03 0.15 0.02 -0.17 -0.08 0.01 -0.05 -0.05 0.10 -0.08 0.03 0.15 -0.07 0.05 0.12 -0.05 0.07 0.09 -0.05 0.06 0.06 0.06 -0.04 -0.07 -0.05 -0.08 0.00 0.04 0.01 -0.00 -0.06 -0.09 -0.01 -0.05 -0.07 0.01 0.04 0.01 -0.04 0.03 -0.06 -0.13 0.01 -0.05 -0.11 -0.04 0.04 0.03 -0.04 0.07 0.07 -0.02 0.05 0.04 -0.03 0.05 0.05 -0.00 0.03 0.02 0.03 -0.00 -0.02 -0.01 0.03 0.02 0.03 -0.01 -0.02 0.05 -0.02 -0.05 0.03 -0.01 -0.03 0.03 -0.01 -0.01 -0.02 -0.06 -0.01 0.09 0.18 0.19 0.06 0.02 -0.01 -0.03 -0.09 -0.08 -0.02 -0.05 0.00 -0.02 -0.08 -0.03 -0.09 -0.12 -0.01 -0.09 -0.11 0.03 -0.03 -0.05 0.03 0.12 0.04 -0.02 0.10 -0.07 -0.18 -0.05 -0.08 -0.14 -0.07 -0.06 -0.11 0.07 -0.05 -0.14 -0.11 0.01 0.01 -0.05 0.10 0.09 -0.04 0.07 0.06 0.03 -0.00 -0.03 0.03 -0.01 -0.03 0.08 -0.05 -0.09 0.27 0.15 0.15 0.01 0.20 0.21 0.08 0.30 0.31 0.10 0.06 -0.01 -0.08 -0.15 -0.12 -0.09 -0.05 -0.01 0.01 -0.10 -0.11 0.02 -0.05 -0.07 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