Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 24-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 45 (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 401.2342095999997 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;7;8;9;10;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7138,.1967,-.3201;-2.5182,3.188,5.7075;-3.5195,-.5896,8.283;-2.6533,3.8373,-.1718;-5.4558,5.248,2.569;-4.82,5.2271,.4615;.201,-1.3991,2.0987;.1713,-5.8266,2.1306;-1.3697,.2913,2.5972;-3.06,1.8207,3.3258;1.262,-3.5279,1.8807;.4663,-3.515,3.1869;-.011,-4.3788,2.0069;1.1528,-2.113,1.2962;-.0371,-2.0724,3.3436;-.4299,-.2132,1.7476;-.2049,.5157,.5519;-2.1478,1.3917,2.3898;-.9949,1.6427,.2637;-1.9863,2.0905,1.1655;-2.8136,3.2058,.9006;-3.8739,2.8922,3.05;-3.8002,3.6126,1.834;-3.1635,1.2085,4.5642;-2.8973,1.9377,5.7535;-3.5342,-.1552,4.6795;-4.6902,4.7037,1.5919;-3.0259,1.3257,7.0155;-3.6412,-.77,5.9414;-3.398,-.0277,7.1116;.2031,-6.0796,3.1079;-.6,-6.3023,1.6846;1.0364,-6.0963,1.6846;2.2481,-3.7892,1.4968;.5502,-3.7716,4.243;-.9354,-4.5064,1.4436;.7167,-2.1855,.2999;2.1086,-1.6082,1.4373;.5866,-1.5702,4.0831;-1.1193,-2.0989,3.471;-.8365,2.1772,-.6729;-4.596,3.1778,3.8149;-3.7404,-.7405,3.7834;-2.8368,1.9017,7.9213;-3.9129,-1.8232,6.0125; 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 1 2 3 4 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 24 24 25 26 26 28 28 29 29 17 25 30 21 27 27 14 15 16 13 31 32 33 16 18 18 22 24 12 13 14 34 13 15 35 36 37 38 39 40 17 19 20 20 41 21 23 23 42 27 25 26 28 29 43 30 44 30 45 1.3062 1.3073 1.3048 1.2548 1.3553 1.2525 1.4352 1.4352 1.3884 1.4644 1.01 1.01 1.01 1.3637 1.3635 1.3756 1.3735 1.3853 1.5295 1.5363 1.5348 1.09 1.5383 1.5359 1.09 1.09 1.09 1.09 1.09 1.09 1.4183 1.4062 1.419 1.413 1.09 1.4136 1.4178 1.4153 1.09 1.4287 1.4202 1.4179 1.4085 1.4077 1.09 1.407 1.09 1.407 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 13 13 13 31 31 32 16 18 18 22 12 12 13 13 14 11 11 13 13 15 8 8 8 11 12 7 7 7 11 11 37 7 7 7 12 12 39 7 7 9 1 1 16 9 9 10 17 17 20 18 18 19 4 4 20 10 10 23 21 21 22 10 10 25 2 2 24 24 24 29 5 5 6 25 25 30 26 26 30 3 3 28 7 7 7 8 8 8 8 8 8 9 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 16 16 31 32 33 32 33 33 18 22 24 24 14 34 14 34 34 15 35 15 35 35 11 12 36 36 36 11 37 38 37 38 38 12 39 40 39 40 40 9 17 17 16 19 19 10 20 20 20 41 41 19 21 21 20 23 23 23 42 42 22 27 27 25 26 26 24 28 28 29 43 43 6 23 23 30 44 44 30 45 45 28 29 29 111.2017 125.7926 123.0054 109.4714 109.4711 109.4717 109.471 109.4716 109.4706 126.657 119.9747 121.3249 118.6893 106.2901 140.665 118.8782 130.2245 98.693 105.3969 141.7579 120.261 129.4145 98.4803 116.8295 116.8514 91.9169 136.4766 136.4948 107.0241 106.1886 106.1888 108.3755 108.3751 120.0002 107.3265 106.1062 106.1064 108.3297 108.3298 119.9996 118.1372 125.4537 116.3909 123.2891 117.0101 119.7008 121.7768 117.6312 120.592 121.1614 119.1722 119.6664 118.3195 118.9248 122.7546 118.8474 120.469 120.6814 122.602 117.1295 120.2685 117.1136 122.7597 120.1253 120.5037 121.1534 118.3428 121.0635 118.2663 120.6684 120.8536 119.9349 119.2115 115.1069 122.4411 122.452 120.2226 119.9443 119.8331 120.131 119.9627 119.9062 120.0129 120.2239 119.763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 31 31 31 32 32 32 33 33 33 18 18 16 16 22 22 24 24 18 18 24 24 18 18 22 22 14 14 34 34 14 14 34 34 12 12 12 13 13 13 34 34 34 15 15 35 35 11 11 11 13 13 13 35 35 35 7 7 9 9 1 1 16 16 9 9 10 10 17 17 41 41 18 18 19 19 4 4 20 20 10 10 42 42 21 21 22 22 10 10 26 26 10 10 25 25 2 2 24 24 24 24 43 43 25 25 44 44 26 26 45 45 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 16 16 18 18 18 18 18 18 22 22 22 22 24 24 24 24 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 27 27 27 27 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 11 37 38 11 37 38 12 39 40 12 39 40 9 17 9 17 11 12 36 11 12 36 11 12 36 7 17 10 20 9 20 9 20 23 42 23 42 25 26 25 26 15 35 15 35 8 36 8 36 7 37 38 7 37 38 7 37 38 8 36 8 36 7 39 40 7 39 40 7 39 40 1 19 1 19 20 41 20 41 19 21 19 21 18 21 18 21 4 23 4 23 22 27 22 27 21 27 21 27 5 6 5 6 2 28 2 28 29 43 29 43 30 44 30 44 30 45 30 45 3 29 3 29 3 28 3 28 15.9945 131.6013 -99.6119 -163.8092 -48.2024 80.5845 -17.3923 98.2643 -133.049 162.4178 -81.9256 46.7611 176.1814 -2.2064 -3.6004 178.0118 92.8368 25.0661 -121.07 -147.1634 145.0658 -1.0703 -27.164 -94.9347 118.9292 -175.7866 2.7474 -179.359 0.5884 -176.6065 3.4477 4.6198 -175.326 -1.4313 178.5684 177.3745 -2.6258 117.6679 -62.2665 -61.1211 118.9445 -2.0365 -128.6589 125.1932 -1.4292 160.0419 34.0988 26.2097 -99.7334 -8.0007 -122.1398 106.1383 56.5608 -57.5782 170.6999 -157.3003 88.5607 -43.1612 -162.0534 -36.0486 -27.5876 98.4171 11.4125 -102.7604 125.5858 -52.6185 -166.7914 61.5548 161.2616 47.0886 -84.5652 -5.5073 174.4811 176.0798 -3.9318 -178.0274 1.9725 1.9835 -178.0166 -2.6748 177.6795 177.2732 -2.3725 1.4048 -178.9639 -178.595 1.0363 178.7346 -0.7297 -0.8946 179.6412 -176.8268 2.7428 2.6288 -177.8017 -1.5987 178.8199 178.4017 -1.1798 -167.4003 12.6075 12.1568 -167.8355 -1.7076 178.7917 178.2287 -1.272 -179.816 0.1845 0.2482 -179.7514 -178.3686 1.6314 1.1458 -178.8541 0.9093 -179.0912 -179.0912 0.9084 -179.8134 0.0299 0.1866 -179.9702 178.7931 -1.0498 -1.2065 178.9506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 45 1.00e+00 60 F Berny optimization. local minimum Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00241 0.00317 0.00623 0.00915 0.00990 0.01455 0.01593 0.01634 0.01728 0.01792 0.01833 0.01870 0.01886 0.01907 0.01926 0.01929 0.01948 0.01966 0.01967 0.01983 0.01990 0.01991 0.01994 0.02023 0.02036 0.02056 0.02108 0.02179 0.02867 0.03149 0.03253 0.03711 0.04226 0.04690 0.04791 0.04968 0.05770 0.05886 0.05976 0.06154 0.07909 0.08165 0.08483 0.08848 0.08997 0.09778 0.10075 0.11706 0.14476 0.15647 0.15899 0.15943 0.15959 0.15988 0.16054 0.16292 0.16386 0.17069 0.19425 0.21501 0.22290 0.22693 0.23250 0.23435 0.23618 0.24042 0.24287 0.24390 0.24580 0.24864 0.24986 0.25016 0.25077 0.25165 0.25341 0.25816 0.26010 0.27504 0.27993 0.28142 0.29137 0.29525 0.33091 0.34406 0.34594 0.34722 0.34771 0.34796 0.34804 0.34816 0.34824 0.34833 0.34953 0.34974 0.34984 0.35391 0.36183 0.37804 0.37969 0.39016 0.40055 0.40578 0.41103 0.41914 0.42423 0.42741 0.43075 0.43652 0.43993 0.44116 0.44623 0.45349 0.45975 0.46130 0.46513 0.47145 0.47889 0.49413 0.49794 0.51732 0.54029 0.60451 0.63759 0.64934 0.65740 0.76780 0.81689 0.85201 -2.27462870e-11 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 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 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 2.56696 2.53986 2.54778 2.34852 2.38862 2.37167 2.79224 2.78638 2.58986 2.80762 1.93765 1.93790 1.93779 2.52877 2.52899 2.63383 2.59956 2.70626 2.85887 2.83888 2.86519 2.04990 2.83879 2.86241 2.04983 2.04955 2.05955 2.07417 2.07419 2.06458 2.69598 2.58260 2.65505 2.66221 2.04883 2.79674 2.76775 2.58094 2.04635 2.92121 2.64274 2.63913 2.62172 2.63575 2.04960 2.62880 2.04656 2.62573 2.04727 1.95695 2.17745 2.07195 1.96032 1.94367 1.94283 1.86957 1.86671 1.87620 2.08997 2.08108 2.11749 2.08429 1.88625 2.12910 2.01820 2.08514 2.06551 1.88347 2.12665 2.01856 2.08402 2.06878 2.05060 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1.88347 2.12665 2.01856 2.08402 2.06878 2.05060 2.05131 1.93595 2.11467 2.11372 1.80753 1.93322 1.95038 1.96833 1.91238 1.89204 1.81141 1.94579 1.91984 1.92630 1.98272 1.87870 2.03777 2.16142 2.08382 2.09417 2.08412 2.10489 2.04555 2.17310 2.06453 2.09512 2.10772 2.08031 2.01941 2.15675 2.10694 2.08749 2.20354 1.99200 2.19845 2.01667 2.06796 2.07309 2.18895 2.02113 2.10707 2.10799 2.06738 2.08008 2.07250 2.13061 2.11180 2.07573 2.09565 2.22191 2.01243 2.04845 2.05169 2.11028 2.12111 2.06561 2.12074 2.09680 2.06504 2.07901 2.13913 0.37253 2.48714 -1.68444 3.09492 -1.07366 1.03795 -0.37437 1.69906 -2.50141 -3.12477 -1.05134 1.03138 -2.81524 0.34703 -0.11806 3.04421 0.57917 -0.62831 3.11738 2.67614 1.46866 -1.06884 -1.51355 -2.72103 1.02465 -3.13003 -0.00815 -3.13788 0.00182 -3.12851 0.01485 -0.01456 3.12880 0.00835 -3.11776 -3.10614 0.05094 1.17361 -2.01013 -1.99567 1.10377 -0.00182 -2.48635 2.48415 -0.00037 2.71371 0.24009 0.07535 -2.39827 -0.21406 -2.30483 1.86919 0.91124 -1.17954 2.99448 -2.72766 1.46474 -0.64442 -2.71846 -0.24520 -0.07400 2.39926 0.21760 -1.86918 2.30220 -0.90675 -2.99353 1.17785 2.72742 0.64064 -1.47116 -0.00498 3.13267 -3.12538 0.01227 3.12798 -0.00513 -0.00969 3.14038 0.00080 3.12837 3.14048 -0.01513 0.00327 -3.12474 3.13652 0.00852 3.11779 -0.00604 -0.03849 3.12086 -3.09491 0.05190 0.02753 -3.10884 -0.03068 3.10619 3.09502 -0.05130 -2.85768 0.31192 0.28899 -2.82459 -0.02468 3.11491 -3.12508 0.01451 -3.10029 0.04548 0.00009 -3.13733 3.12212 -0.00459 -0.01748 3.13899 -0.01074 3.13998 3.12663 -0.00583 -3.13546 0.00621 -0.00885 3.13282 -3.13392 0.00760 -0.00133 3.14019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000025 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.434023e-11 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 1 2 3 4 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 24 24 25 26 26 28 28 29 29 17 25 30 21 27 27 14 15 16 13 31 32 33 16 18 18 22 24 12 13 14 34 13 15 35 36 37 38 39 40 17 19 20 20 41 21 23 23 42 27 25 26 28 29 43 30 44 30 45 1.3584 1.344 1.3482 1.2428 1.264 1.255 1.4776 1.4745 1.3705 1.4857 1.0254 1.0255 1.0254 1.3382 1.3383 1.3938 1.3756 1.4321 1.5128 1.5023 1.5162 1.0848 1.5022 1.5147 1.0847 1.0846 1.0899 1.0976 1.0976 1.0925 1.4267 1.3667 1.405 1.4088 1.0842 1.48 1.4646 1.3658 1.0829 1.5458 1.3985 1.3966 1.3874 1.3948 1.0846 1.3911 1.083 1.3895 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 13 13 13 31 31 32 16 18 18 22 12 12 13 13 14 11 11 13 13 15 8 8 8 11 12 7 7 7 11 11 37 7 7 7 12 12 39 7 7 9 1 1 16 9 9 10 17 17 20 18 18 19 4 4 20 10 10 23 21 21 22 10 10 25 2 2 24 24 24 29 5 5 6 25 25 30 26 26 30 3 3 28 7 7 7 8 8 8 8 8 8 9 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 16 16 31 32 33 32 33 33 18 22 24 24 14 34 14 34 34 15 35 15 35 35 11 12 36 36 36 11 37 38 37 38 38 12 39 40 39 40 40 9 17 17 16 19 19 10 20 20 20 41 41 19 21 21 20 23 23 23 42 42 22 27 27 25 26 26 24 28 28 29 43 43 6 23 23 30 44 44 30 45 45 28 29 29 112.125 124.7589 118.714 112.3178 111.3642 111.316 107.1182 106.9546 107.4985 119.7463 119.2369 121.3233 119.421 108.0743 121.9883 115.6342 119.4696 118.3452 107.915 121.8479 115.6549 119.4054 118.5326 117.4908 117.5314 110.9214 121.1614 121.1073 103.564 110.7653 111.7485 112.7772 109.5716 108.4061 103.7864 111.4857 109.9986 110.3688 113.6014 107.6416 116.7556 123.8401 119.3939 119.987 119.4113 120.6014 117.2014 124.5096 118.2889 120.0418 120.7633 119.1932 115.7038 123.5727 120.7186 119.6042 126.2537 114.1332 125.9621 115.5469 118.4853 118.7792 125.4178 115.8023 120.7264 120.7791 118.4518 119.1798 118.7453 122.0748 120.9974 118.9304 120.0718 127.306 115.3036 117.3677 117.5534 120.9099 121.531 118.3506 121.5095 120.1378 118.3182 119.1186 122.5632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 31 31 31 32 32 32 33 33 33 18 18 16 16 22 22 24 24 18 18 24 24 18 18 22 22 14 14 34 34 14 14 34 34 12 12 12 13 13 13 34 34 34 15 15 35 35 11 11 11 13 13 13 35 35 35 7 7 9 9 1 1 16 16 9 9 10 10 17 17 41 41 18 18 19 19 4 4 20 20 10 10 42 42 21 21 22 22 10 10 26 26 10 10 25 25 2 2 24 24 24 24 43 43 25 25 44 44 26 26 45 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 16 16 18 18 18 18 18 18 22 22 22 22 24 24 24 24 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 27 27 27 27 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 11 37 38 11 37 38 12 39 40 12 39 40 9 17 9 17 11 12 36 11 12 36 11 12 36 7 17 10 20 9 20 9 20 23 42 23 42 25 26 25 26 15 35 15 35 8 36 8 36 7 37 38 7 37 38 7 37 38 8 36 8 36 7 39 40 7 39 40 7 39 40 1 19 1 19 20 41 20 41 19 21 19 21 18 21 18 21 4 23 4 23 22 27 22 27 21 27 21 27 5 6 5 6 2 28 2 28 29 43 29 43 30 44 30 44 30 45 30 45 3 29 3 29 3 28 3 21.3445 142.5027 -96.5114 177.3258 -61.5159 59.47 -21.4496 97.3492 -143.3201 -179.036 -60.2372 59.0935 -161.301 19.8837 -6.7642 174.4205 33.184 -35.9997 178.6123 153.3316 84.1479 -61.24 -86.7203 -155.904 58.7081 -179.3377 -0.4671 -179.7874 0.1045 -179.2504 0.8507 -0.8344 179.2668 0.4781 -178.6342 -177.9685 2.9192 67.2433 -115.1721 -114.3435 63.241 -0.1046 -142.4571 142.3317 -0.0209 155.4841 13.7562 4.3172 -137.4107 -12.2645 -132.0572 107.0965 52.21 -67.5827 171.5709 -156.2837 83.9236 -36.9227 -155.7562 -14.0487 -4.2396 137.4678 12.4674 -107.0962 131.9062 -51.9531 -171.5167 67.4857 156.2696 36.706 -84.2916 -0.2853 179.4887 -179.0712 0.7028 179.2203 -0.2942 -0.555 179.9305 0.0456 179.2426 179.9364 -0.8666 0.1874 -179.0343 179.7096 0.4879 178.6362 -0.3463 -2.2055 178.812 -177.3253 2.9739 1.5777 -178.1232 -1.7576 177.9716 177.3312 -2.9396 -163.7331 17.872 16.5581 -161.8368 -1.4141 178.4716 -179.0539 0.8318 -177.6334 2.6056 0.0051 -179.7559 178.8841 -0.2632 -1.002 179.8507 -0.6155 179.9077 179.1428 -0.334 -179.6483 0.3556 -0.5066 179.4973 -179.5606 0.4355 -0.0763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 401.2342095999997 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;7;8;9;10;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3548,-.1441,-.5387;-1.0463,1.5196,5.1303;-3.8551,-.8481,8.0646;-2.619,3.9036,-.2718;-5.1261,5.2884,2.9507;-4.9052,5.4376,.7091;-.0586,-1.4929,1.9595;.6972,-5.6788,2.4075;-1.543,.1781,2.5292;-3.0744,1.7875,3.2388;1.4792,-3.2683,2.0872;.6025,-3.2943,3.3199;.3478,-4.2512,2.1902;1.175,-1.9961,1.3205;-.2423,-2.0371,3.3176;-.6875,-.3209,1.6292;-.4964,.3618,.3912;-2.2002,1.3131,2.2625;-1.1667,1.523,.1263;-2.065,2.0508,1.0744;-2.8147,3.2957,.7944;-3.7833,2.9424,3.002;-3.7276,3.699,1.8663;-3.2737,1.0791,4.4674;-2.2425,.9723,5.406;-4.5163,.5224,4.7779;-4.6635,4.9289,1.8307;-2.4143,.3197,6.6181;-4.7292,-.1259,5.9944;-3.6691,-.2168,6.8879;1.5425,-5.7905,2.977;-.0583,-6.1796,2.8872;.87,-6.1597,1.5184;2.5022,-3.6286,2.1019;.9619,-3.6753,4.2698;-.5343,-4.1591,1.566;1.015,-2.1724,.257;2.0083,-1.2907,1.4333;.114,-1.336,4.0832;-1.3025,-2.2221,3.5057;-1.0225,2.0445,-.8132;-4.4271,3.2689,3.8091;-5.3205,.5973,4.0539;-1.6018,.2461,7.3304;-5.6901,-.5594,6.2444; 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 0 401.2342095999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;7;8;9;10;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0F0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3548,-.1441,-.5387;-1.0463,1.5196,5.1303;-3.8551,-.8481,8.0646;-2.619,3.9036,-.2718;-5.1261,5.2884,2.9507;-4.9052,5.4376,.7091;-.0586,-1.4929,1.9595;.6972,-5.6788,2.4075;-1.543,.1781,2.5292;-3.0744,1.7875,3.2388;1.4792,-3.2683,2.0872;.6025,-3.2943,3.3199;.3478,-4.2512,2.1902;1.175,-1.9961,1.3205;-.2423,-2.0371,3.3176;-.6875,-.3209,1.6292;-.4964,.3618,.3912;-2.2002,1.3131,2.2625;-1.1667,1.523,.1263;-2.065,2.0508,1.0744;-2.8147,3.2957,.7944;-3.7833,2.9424,3.002;-3.7276,3.699,1.8663;-3.2737,1.0791,4.4674;-2.2425,.9723,5.406;-4.5163,.5224,4.7779;-4.6635,4.9289,1.8307;-2.4143,.3197,6.6181;-4.7292,-.1259,5.9944;-3.6691,-.2168,6.8879;1.5425,-5.7905,2.977;-.0583,-6.1796,2.8872;.87,-6.1597,1.5184;2.5022,-3.6286,2.1019;.9619,-3.6753,4.2698;-.5343,-4.1591,1.566;1.015,-2.1724,.257;2.0083,-1.2907,1.4333;.114,-1.336,4.0832;-1.3025,-2.2221,3.5057;-1.0225,2.0445,-.8132;-4.4271,3.2689,3.8091;-5.3205,.5973,4.0539;-1.6018,.2461,7.3304;-5.6901,-.5594,6.2444; 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 1 2 3 4 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 24 24 25 26 26 28 28 29 29 17 25 30 21 27 27 14 15 16 13 31 32 33 16 18 18 22 24 12 13 14 34 13 15 35 36 37 38 39 40 17 19 20 20 41 21 23 23 42 27 25 26 28 29 43 30 44 30 45 1.3584 1.344 1.3482 1.2428 1.264 1.255 1.4776 1.4745 1.3705 1.4857 1.0254 1.0255 1.0254 1.3382 1.3383 1.3938 1.3756 1.4321 1.5128 1.5023 1.5162 1.0848 1.5022 1.5147 1.0847 1.0846 1.0899 1.0976 1.0976 1.0925 1.4267 1.3667 1.405 1.4088 1.0842 1.48 1.4646 1.3658 1.0829 1.5458 1.3985 1.3966 1.3874 1.3948 1.0846 1.3911 1.083 1.3895 1.0834 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 14 14 15 13 13 13 31 31 32 16 18 18 22 12 12 13 13 14 11 11 13 13 15 8 8 8 11 12 7 7 7 11 11 37 7 7 7 12 12 39 7 7 9 1 1 16 9 9 10 17 17 20 18 18 19 4 4 20 10 10 23 21 21 22 10 10 25 2 2 24 24 24 29 5 5 6 25 25 30 26 26 30 3 3 28 7 7 7 8 8 8 8 8 8 9 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 16 16 31 32 33 32 33 33 18 22 24 24 14 34 14 34 34 15 35 15 35 35 11 12 36 36 36 11 37 38 37 38 38 12 39 40 39 40 40 9 17 17 16 19 19 10 20 20 20 41 41 19 21 21 20 23 23 23 42 42 22 27 27 25 26 26 24 28 28 29 43 43 6 23 23 30 44 44 30 45 45 28 29 29 112.125 124.7589 118.714 112.3178 111.3642 111.316 107.1182 106.9546 107.4985 119.7463 119.2369 121.3233 119.421 108.0743 121.9883 115.6342 119.4696 118.3452 107.915 121.8479 115.6549 119.4054 118.5326 117.4908 117.5314 110.9214 121.1614 121.1073 103.564 110.7653 111.7485 112.7772 109.5716 108.4061 103.7864 111.4857 109.9986 110.3688 113.6014 107.6416 116.7556 123.8401 119.3939 119.987 119.4113 120.6014 117.2014 124.5096 118.2889 120.0418 120.7633 119.1932 115.7038 123.5727 120.7186 119.6042 126.2537 114.1332 125.9621 115.5469 118.4853 118.7792 125.4178 115.8023 120.7264 120.7791 118.4518 119.1798 118.7453 122.0748 120.9974 118.9304 120.0718 127.306 115.3036 117.3677 117.5534 120.9099 121.531 118.3506 121.5095 120.1378 118.3182 119.1186 122.5632 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 31 31 31 32 32 32 33 33 33 18 18 16 16 22 22 24 24 18 18 24 24 18 18 22 22 14 14 34 34 14 14 34 34 12 12 12 13 13 13 34 34 34 15 15 35 35 11 11 11 13 13 13 35 35 35 7 7 9 9 1 1 16 16 9 9 10 10 17 17 41 41 18 18 19 19 4 4 20 20 10 10 42 42 21 21 22 22 10 10 26 26 10 10 25 25 2 2 24 24 24 24 43 43 25 25 44 44 26 26 45 45 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 16 16 18 18 18 18 18 18 22 22 22 22 24 24 24 24 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 27 27 27 27 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 11 37 38 11 37 38 12 39 40 12 39 40 9 17 9 17 11 12 36 11 12 36 11 12 36 7 17 10 20 9 20 9 20 23 42 23 42 25 26 25 26 15 35 15 35 8 36 8 36 7 37 38 7 37 38 7 37 38 8 36 8 36 7 39 40 7 39 40 7 39 40 1 19 1 19 20 41 20 41 19 21 19 21 18 21 18 21 4 23 4 23 22 27 22 27 21 27 21 27 5 6 5 6 2 28 2 28 29 43 29 43 30 44 30 44 30 45 30 45 3 29 3 29 3 28 3 28 21.3445 142.5027 -96.5114 177.3258 -61.5159 59.47 -21.4496 97.3492 -143.3201 -179.036 -60.2372 59.0935 -161.301 19.8837 -6.7642 174.4205 33.184 -35.9997 178.6123 153.3316 84.1479 -61.24 -86.7203 -155.904 58.7081 -179.3377 -0.4671 -179.7874 0.1045 -179.2504 0.8507 -0.8344 179.2668 0.4781 -178.6342 -177.9685 2.9192 67.2433 -115.1721 -114.3435 63.241 -0.1046 -142.4571 142.3317 -0.0209 155.4841 13.7562 4.3172 -137.4107 -12.2645 -132.0572 107.0965 52.21 -67.5827 171.5709 -156.2837 83.9236 -36.9227 -155.7562 -14.0487 -4.2396 137.4678 12.4674 -107.0962 131.9062 -51.9531 -171.5167 67.4857 156.2696 36.706 -84.2916 -0.2853 179.4887 -179.0712 0.7028 179.2203 -0.2942 -0.555 179.9305 0.0456 179.2426 179.9364 -0.8666 0.1874 -179.0343 179.7096 0.4879 178.6362 -0.3463 -2.2055 178.812 -177.3253 2.9739 1.5777 -178.1232 -1.7576 177.9716 177.3312 -2.9396 -163.7331 17.872 16.5581 -161.8368 -1.4141 178.4716 -179.0539 0.8318 -177.6334 2.6056 0.0051 -179.7559 178.8841 -0.2632 -1.002 179.8507 -0.6155 179.9077 179.1428 -0.334 -179.6483 0.3556 -0.5066 179.4973 -179.5606 0.4355 -0.0763 179.9198 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|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. 0.00180 0.00244 0.00258 0.00318 0.00510 0.00800 0.00864 0.00924 0.01071 0.01369 0.01403 0.01425 0.01591 0.01657 0.01696 0.01752 0.01772 0.01922 0.01992 0.02016 0.02069 0.02087 0.02260 0.02388 0.02464 0.02562 0.02646 0.02829 0.02921 0.03086 0.03257 0.03338 0.03480 0.03880 0.04497 0.04599 0.04610 0.04760 0.04992 0.05049 0.05301 0.06291 0.06390 0.07179 0.07425 0.07802 0.08423 0.08611 0.10018 0.10038 0.10689 0.11426 0.11857 0.11972 0.12971 0.13470 0.13721 0.15024 0.15557 0.16171 0.17027 0.17358 0.17576 0.18158 0.18385 0.18513 0.18605 0.19900 0.20094 0.20209 0.20670 0.20854 0.21036 0.21296 0.21825 0.21971 0.22890 0.23190 0.23263 0.23726 0.25266 0.25773 0.26741 0.27775 0.28668 0.30634 0.30922 0.31587 0.31818 0.31963 0.33031 0.33227 0.33844 0.34641 0.35076 0.35824 0.36130 0.36250 0.36366 0.36480 0.36522 0.36899 0.36981 0.37218 0.38181 0.38463 0.39470 0.39740 0.39848 0.40577 0.42037 0.42667 0.42856 0.42896 0.43506 0.44876 0.45189 0.46426 0.47613 0.48358 0.48729 0.52048 0.52935 0.54391 0.57295 0.57481 0.59217 0.74310 0.75476 Angle between quadratic step and forces= 75.59 degrees. 1 2 0.00001862 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 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 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 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4.819669 4.021179 2.314906 2.703618 0.000000 2.352919 5.005481 8.710177 2.816922 6.150824 5.444304 3.699182 7.780984 2.779205 3.660230 5.813904 6.044481 6.316220 4.392390 4.869569 2.426552 1.366654 2.382355 0.000000 3.643550 4.215470 7.776295 2.356281 4.834498 4.435123 4.167343 8.315889 2.428075 2.402636 6.471420 6.381882 6.839729 5.189922 5.006470 2.798227 2.404196 1.404994 1.408781 0.000000 4.863680 5.008242 8.432698 1.242784 3.736687 2.994149 5.646633 9.771301 3.787622 2.884004 7.949504 7.841223 8.300965 6.648121 6.436050 4.278040 3.760992 2.542452 2.510988 1.479971 0.000000 6.259937 3.747729 6.324809 3.605158 2.703614 3.569598 5.884857 9.734151 3.589365 1.375630 8.191594 7.631061 8.335007 7.197227 6.118286 4.702870 4.927412 2.389108 4.138978 2.731809 2.436508 0.000000 6.100828 4.753234 7.688402 2.417122 2.378571 2.397589 6.358166 10.383461 4.196260 2.442201 8.700712 8.352857 8.939801 7.534421 6.867070 5.045584 4.873804 2.860585 3.784374 2.471430 1.464632 1.365773 0.000000 6.302666 2.365374 4.122194 5.555713 4.842461 5.981837 4.820959 8.104443 2.750270 1.432089 6.866952 5.955616 6.834714 6.257055 4.496962 4.086999 4.984334 2.463484 4.845807 3.730562 4.314503 2.424599 3.719581 0.000000 6.582682 1.344038 3.603201 6.400842 5.742106 7.006341 4.767037 7.865827 3.065310 2.460321 6.545813 5.536280 6.658525 6.097674 4.173612 4.284175 5.345060 3.162152 5.416244 4.467289 5.195414 3.469034 4.708439 1.398478 0.000000 7.241462 3.627635 3.621892 6.366440 5.140507 6.392570 5.645897 8.441331 3.743820 2.459309 7.586509 6.549525 7.289946 7.119520 5.191470 5.028419 5.952239 3.509556 5.818840 4.696843 5.143453 3.089863 4.380638 1.396567 2.401479 0.000000 7.518787 5.966170 8.537514 3.106679 1.264002 1.255036 7.903185 11.899288 5.726671 3.791603 10.246496 9.877741 10.464979 9.072076 8.383459 6.588509 6.347818 4.396422 5.170372 3.950583 2.675628 2.468375 1.545837 4.868685 5.856450 5.303248 0.000000 7.687876 2.350465 2.352073 7.768971 6.744759 8.204496 5.526058 7.962039 4.183174 3.742996 6.968631 5.748119 6.937484 6.805184 4.600652 5.318013 6.515744 4.472587 6.719261 5.818169 6.552336 4.672154 5.976969 2.437433 1.387356 2.801095 7.015908 0.000000 8.278194 4.125290 2.360413 7.743024 6.223827 7.675754 6.321626 8.552607 4.717200 3.740631 7.980217 6.754181 7.567375 7.758979 5.563305 5.952089 7.039187 4.732162 7.060077 6.003440 6.512493 4.388993 5.716098 2.429435 2.781347 1.394781 6.549145 2.438540 0.000000 8.447012 3.603242 1.348228 8.327200 6.923328 8.466315 6.241228 8.304982 4.865716 4.205601 7.672181 6.359900 7.381027 7.591227 5.272933 6.046023 7.253173 5.088505 7.416799 6.442965 7.085163 5.009418 6.368198 2.773975 2.376006 2.390950 7.283074 1.391098 1.389474 0.000000 6.756661 8.048342 8.913258 11.038473 12.931077 13.144805 4.697689 1.025363 6.733906 8.877523 2.675315 2.689234 2.101372 4.156522 4.170079 6.058572 6.978129 8.060927 8.303785 8.838541 10.310604 10.228779 10.911411 8.521119 8.121722 8.933435 12.439178 8.139357 8.973669 8.574495 0.000000 6.952274 8.079893 8.345469 10.872276 12.537976 12.774765 4.777614 1.025492 6.538575 8.526111 3.388102 2.991401 2.090240 4.634336 4.168842 6.025161 7.015091 7.817755 8.257118 8.663243 10.087557 9.853869 10.587387 8.094758 7.890820 8.268384 12.071510 7.855685 8.253434 8.037305 1.649851 0.000000 6.378485 8.699988 9.664016 10.800387 13.002456 12.980960 4.778755 1.025434 6.856582 9.037493 3.009191 3.395217 2.089625 4.179528 4.633608 6.044039 6.757828 8.113083 8.069070 8.730644 10.173834 10.329684 10.883665 8.846929 8.698693 9.180863 12.396522 8.875646 9.369748 9.206136 1.648063 1.653942 0.000000 4.870924 6.947468 9.148858 9.412500 11.765401 11.790062 3.337570 2.748549 5.571145 7.856572 1.084759 2.281254 2.244306 2.244394 3.397508 4.619429 5.276508 6.823363 6.625899 7.360104 8.827563 9.137608 9.620852 7.817938 7.389071 8.582097 11.164738 7.756163 8.928253 8.522402 2.521970 3.698625 3.067730 0.000000 5.996685 5.635617 6.752570 9.533565 10.915665 11.408172 3.337953 2.748175 4.914622 6.870009 2.279726 1.084722 2.243526 3.400572 2.245137 4.576653 5.785230 6.237931 6.980115 7.222268 8.656617 8.241242 9.063625 6.370581 5.758447 6.920265 10.565336 5.733535 6.925361 6.345170 2.546075 3.037034 3.708237 2.659866 0.000000 4.619557 6.724097 8.013896 8.528170 10.595091 10.579895 2.736752 2.129437 4.555920 6.679197 2.262589 2.261965 1.084577 2.767792 2.766965 3.841758 4.671186 5.762311 5.895597 6.414586 7.833858 7.940290 8.487451 6.584920 6.632844 6.934641 9.985505 7.008423 7.312578 7.327409 2.994299 2.460603 2.444803 3.128737 3.127837 0.000000 2.276594 6.452030 9.296827 7.099485 10.031537 9.652163 2.124374 4.125605 4.151010 6.426111 2.183150 3.287923 2.916191 1.089866 3.311508 2.865251 2.953700 5.148540 4.293279 5.290544 6.697421 7.531211 7.717228 6.833214 6.856568 7.635190 9.227621 7.644256 8.372635 8.350685 4.557123 4.911940 4.184637 2.781388 4.285400 2.839139 0.000000 2.817363 5.558386 8.862850 7.162356 9.822723 9.674203 2.142397 4.682299 3.996241 6.210390 2.149075 3.090337 3.477818 1.097602 3.028635 2.871672 3.176492 5.017773 4.439066 5.280739 6.686157 7.343160 7.614811 6.536160 6.242800 7.552782 9.129794 7.002496 8.219106 7.945974 4.779991 5.503256 5.001100 2.481342 3.850658 3.835416 1.774250 0.000000 4.779200 3.255274 5.643035 7.340863 8.521943 9.080646 2.136453 4.691355 2.730074 4.542597 3.095389 2.157890 3.483772 3.032148 1.097613 2.773991 4.109267 3.960772 5.046881 5.027042 6.391130 5.887475 6.709989 4.178176 3.554037 5.037501 8.194306 3.944544 5.345413 4.840518 4.806993 4.992063 5.515300 3.858175 2.495260 3.837540 4.018882 3.257660 0.000000 4.839621 4.087217 5.402592 7.316214 8.446064 8.914687 2.114145 4.141704 2.602447 4.391808 3.293001 2.193886 2.927606 3.311174 1.092531 2.741163 4.126334 3.853424 5.046240 4.974964 6.331253 5.751546 6.605218 3.963470 3.833971 4.413632 8.077054 4.169468 4.725480 4.589293 4.594207 4.194275 4.916666 4.292364 2.796941 2.846790 3.990871 4.015413 1.767830 0.000000 2.600489 5.966718 9.757423 2.509564 6.444281 5.376367 4.596807 8.542875 3.863395 4.549206 6.549559 6.944579 7.108799 5.070335 5.859331 3.416568 2.135182 3.373721 1.084196 2.156418 2.713258 4.794142 4.151492 5.821057 6.427773 6.766402 5.344720 7.754805 8.049434 8.451383 9.073740 9.069649 8.736603 7.287408 7.905200 6.662107 4.804076 5.035514 6.057611 6.077481 0.000000 7.308865 4.029385 5.948665 4.508434 2.302959 3.813355 6.721608 10.406080 4.416975 2.085622 8.976874 8.283325 9.053912 8.080667 6.775590 5.623461 5.965274 3.343192 5.219422 3.813381 3.418964 1.082884 2.109198 2.561034 3.549201 2.913730 2.593358 4.543122 4.048642 4.712161 10.881300 10.450427 11.054724 9.925067 8.802076 8.681067 8.475979 8.237065 6.473202 6.325149 5.869973 0.000000 7.338313 4.503094 4.507988 6.077963 4.823006 5.898200 6.036768 8.849473 4.095111 2.669380 8.065062 7.124981 7.688316 7.509192 5.768028 5.309064 6.061601 3.668497 5.791144 4.646271 4.917830 2.994802 4.116248 2.142952 3.382661 1.084602 4.912952 3.885617 2.153565 3.379572 9.437383 8.658971 9.508305 9.102910 7.600624 7.191647 7.888320 8.008923 5.768180 4.939028 6.652523 2.827686 0.000000 8.118057 2.602015 2.610395 8.497318 7.551623 9.039085 5.852462 8.039006 4.802053 4.613620 7.023799 5.785978 7.102651 6.989715 4.812892 5.801758 7.027616 5.213406 7.329290 6.527486 7.313722 5.546508 6.804226 3.418484 2.154359 3.884079 7.845314 1.082992 3.421123 2.164199 8.079562 7.963290 8.995751 7.693737 5.596156 7.333022 7.920184 7.083045 3.998864 4.561797 8.359894 5.433159 4.968600 0.000000 9.095256 5.208449 2.600670 8.474106 6.735209 8.198722 7.137576 9.040385 5.616512 4.624158 8.718829 7.458510 8.156064 8.569582 6.358337 6.810429 7.879286 5.616135 7.888516 6.832443 7.268578 5.139183 6.415032 3.417778 3.864542 2.167623 7.117285 3.412212 1.083370 2.148467 9.505317 8.635668 9.835310 9.679570 7.606327 7.837533 9.132823 9.107482 6.241888 5.432895 8.853046 4.709746 2.504522 4.306070 0.000000 0.1885467 0.1113186 0.0745269 1 -1515.34676363 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.47D-14 1.00D-09 XBig12= 2.75D+02 8.33D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.47D-14 1.00D-09 XBig12= 5.24D+01 1.08D+00. 135 vectors produced by pass 2 Test12= 4.47D-14 1.00D-09 XBig12= 3.91D-01 5.84D-02. 135 vectors produced by pass 3 Test12= 4.47D-14 1.00D-09 XBig12= 2.34D-03 4.24D-03. 135 vectors produced by pass 4 Test12= 4.47D-14 1.00D-09 XBig12= 6.15D-06 2.18D-04. 113 vectors produced by pass 5 Test12= 4.47D-14 1.00D-09 XBig12= 8.00D-09 6.71D-06. 36 vectors produced by pass 6 Test12= 4.47D-14 1.00D-09 XBig12= 8.35D-12 2.95D-07. 3 vectors produced by pass 7 Test12= 4.47D-14 1.00D-09 XBig12= 1.01D-14 9.04D-09. 1 vectors produced by pass 8 Test12= 4.47D-14 1.00D-09 XBig12= 5.21D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 828 with 138 vectors. Isotropic polarizability for W= 0.000000 332.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT19914.500S 2019-05-24T05:42:32.000 -19.05009 -14.48580 -14.40510 -14.37530 -14.33737 -10.29424 -10.29046 -10.28316 -10.27980 -10.27456 -10.27378 -10.25308 -10.24841 -10.24347 -10.23838 -10.23484 -10.23274 -10.22885 -10.22803 -10.21768 -10.21136 -10.21059 -10.20752 -10.19762 -10.17367 -1.23609 -1.23017 -1.22713 -1.03301 -1.01575 -0.99730 -0.98795 -0.98229 -0.93707 -0.89554 -0.88422 -0.87626 -0.82140 -0.79050 -0.77592 -0.77119 -0.75744 -0.74367 -0.70894 -0.66550 -0.65745 -0.65102 -0.64026 -0.62745 -0.61737 -0.60170 -0.59230 -0.58307 -0.57344 -0.57036 -0.55999 -0.55396 -0.53797 -0.53173 -0.51812 -0.50705 -0.50372 -0.48874 -0.48394 -0.47969 -0.47160 -0.46594 -0.46250 -0.45907 -0.45377 -0.44985 -0.44529 -0.44342 -0.43223 -0.43084 -0.42322 -0.41674 -0.41259 -0.39379 -0.38948 -0.38861 -0.38455 -0.38237 -0.37586 -0.37502 -0.36692 -0.35965 -0.35511 -0.35234 -0.32599 -0.32121 -0.29637 -0.28765 -0.27976 -0.27074 -0.25686 -0.23696 -0.22346 -0.21185 -0.20850 -0.20276 -0.19124 -0.04645 -0.02504 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0.89266 0.90323 0.90510 0.91643 0.92893 0.93316 0.93959 0.95040 0.95500 0.96283 0.96843 0.98873 1.01082 1.01157 1.01636 1.03023 1.03817 1.04238 1.04372 1.05719 1.07188 1.08044 1.11455 1.11992 1.13452 1.14324 1.15532 1.16119 1.17418 1.17797 1.19322 1.20310 1.20485 1.20947 1.21182 1.22950 1.23794 1.24581 1.24832 1.25609 1.26433 1.26800 1.27984 1.28999 1.30221 1.31363 1.32875 1.33667 1.34565 1.35203 1.35546 1.36191 1.36793 1.37731 1.38646 1.39842 1.40598 1.41753 1.42355 1.43231 1.43372 1.43735 1.44515 1.46112 1.46530 1.49308 1.50293 1.51469 1.52273 1.53421 1.55275 1.56843 1.58298 1.59932 1.61595 1.63717 1.64772 1.67545 1.68381 1.68683 1.69267 1.69549 1.70710 1.71257 1.71705 1.72557 1.73092 1.73815 1.74520 1.74595 1.75393 1.76729 1.77318 1.78623 1.78868 1.79413 1.80048 1.80743 1.81060 1.81330 1.82407 1.83556 1.83622 1.85171 1.85227 1.86176 1.86645 1.87286 1.87839 1.88193 1.88312 1.89312 1.90097 1.90286 1.91364 1.91644 1.92288 1.93390 1.94246 1.94451 1.95276 1.95462 1.97035 1.97929 1.98163 1.98194 1.98764 2.00971 2.01916 2.03327 2.03526 2.03926 2.04813 2.05539 2.06040 2.07058 2.08444 2.09309 2.10369 2.11217 2.12353 2.12884 2.13552 2.14252 2.15759 2.16210 2.17135 2.17559 2.18282 2.18842 2.20189 2.21411 2.22297 2.22610 2.23654 2.24255 2.26216 2.26673 2.27908 2.28764 2.29785 2.31029 2.31434 2.32188 2.33613 2.34709 2.35024 2.35227 2.37470 2.38298 2.38549 2.38945 2.39851 2.40144 2.41546 2.43236 2.43877 2.45460 2.46314 2.47732 2.49424 2.49651 2.50100 2.51181 2.51431 2.52108 2.53766 2.53967 2.54823 2.55646 2.56021 2.57421 2.57815 2.58388 2.59924 2.61866 2.62346 2.63441 2.64091 2.64557 2.66036 2.66204 2.67090 2.69530 2.70070 2.71037 2.71650 2.71706 2.72410 2.72532 2.74415 2.75538 2.76106 2.77022 2.77814 2.78980 2.80117 2.80974 2.81949 2.82752 2.83723 2.86307 2.86888 2.89163 2.91314 2.92969 2.93293 2.94777 2.97531 2.98666 2.99824 3.01031 3.02859 3.04147 3.04720 3.05924 3.06900 3.07991 3.10918 3.12134 3.14669 3.16344 3.17498 3.22730 3.25418 3.26769 3.28285 3.28972 3.31334 3.31871 3.33696 3.34336 3.35087 3.38844 3.40917 3.42883 3.45677 3.49444 3.53235 3.60485 3.65701 3.77609 3.90655 4.00135 4.05504 4.08256 4.08929 4.11601 4.12665 4.14108 4.16605 4.23868 4.30156 4.31622 4.36150 4.39289 4.41150 4.42173 4.43506 4.45398 4.49994 4.54682 4.56363 4.60080 4.66123 4.69062 4.71475 4.74755 4.90333 5.29959 5.70174 5.77210 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 F F F 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 C H H H H H H H H H H H H H H H -0.302354 -0.288318 -0.298164 -0.592297 -0.665914 -0.646558 -0.568774 -0.522643 -0.643173 -0.596749 -0.126913 -0.129771 0.002120 0.001089 0.021572 0.508149 0.314377 0.496981 -0.147590 0.009947 0.347097 0.097235 -0.087506 0.149470 0.388818 -0.086482 0.474382 -0.213424 -0.159299 0.367104 0.379731 0.387419 0.387617 0.157074 0.156541 0.186016 0.149706 0.138040 0.134472 0.142701 0.126778 0.138955 0.138307 0.142128 0.132107 -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 27 28 29 30 F F F 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 C -0.302354 -0.288318 -0.298164 -0.592297 -0.665914 -0.646558 -0.568774 0.632125 -0.643173 -0.596749 0.030162 0.026770 0.188135 0.288835 0.298745 0.508149 0.314377 0.496981 -0.020812 0.009947 0.347097 0.236189 -0.087506 0.149470 0.388818 0.051825 0.474382 -0.071296 -0.027192 0.367104 0.00000 298.896 -87.026 349.835 -35.155 -78.374 349.455 352.394 -75.153 390.583 -40.222 -97.818 438.584 -3.5169 -0.0004 -0.0003 0.0006 7.4295 9.5440 17.2781 31.8151 35.9431 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8132 31.7400 35.9202 39.9188 45.2560 55.9115 62.7908 80.7902 92.6614 144.4304 153.8183 163.5646 183.0995 207.6020 216.9421 232.7159 238.4017 249.6646 256.8015 265.0807 273.6545 283.9525 318.2784 327.6935 336.6953 351.2061 364.3901 380.6670 394.2234 422.3274 445.1477 458.7824 473.6777 502.3985 515.6149 524.6472 540.8458 557.1833 601.2598 620.2740 635.2634 662.9458 681.9768 684.6188 700.4662 720.4580 729.1398 744.7441 751.4943 770.4342 779.8388 812.9859 813.5845 820.0526 830.3119 843.3479 850.5624 854.4905 872.2011 943.4140 954.4257 958.9830 965.1026 977.4028 985.5295 992.0222 1000.4219 1034.1298 1035.6861 1073.4548 1086.1124 1113.7811 1119.6751 1121.8601 1125.4677 1174.1424 1175.9071 1182.0359 1185.4244 1189.8429 1220.8318 1231.5222 1236.0966 1251.6154 1264.9316 1300.0734 1314.3397 1333.0973 1334.1469 1339.1942 1352.9371 1354.0958 1364.8819 1377.7026 1388.1975 1399.3187 1412.2182 1470.7679 1472.8388 1482.8976 1515.5317 1516.7592 1529.8014 1547.2898 1550.2448 1580.1178 1629.7286 1649.0622 1652.5582 1659.0295 1666.7339 1666.7596 1674.6110 1711.9914 3037.0808 3040.9852 3111.1634 3143.0141 3201.6594 3208.7489 3210.6069 3216.9606 3228.4526 3235.0174 3239.2723 3241.1039 3413.1036 3497.8785 3499.8729 6.2511 7.5243 7.2745 10.3100 4.5076 7.7513 8.5650 6.6568 5.8950 9.6190 9.4228 6.5080 6.7390 7.2897 1.0758 4.0257 7.3131 9.9497 4.0134 3.2109 4.8890 8.1248 5.7580 2.1568 10.5606 7.2770 6.3934 6.5331 7.4048 8.1804 6.1439 5.0841 3.4454 5.3335 5.9155 5.9350 8.9147 6.8635 6.7675 4.5160 5.9415 6.7691 5.6279 6.4739 5.9933 10.9680 9.0475 7.3565 7.8918 7.2275 4.7711 6.5781 4.2216 2.8536 1.6654 1.4289 5.3486 1.7742 2.5611 1.3409 1.4439 1.4732 2.9069 1.3800 3.0582 2.7910 2.3210 1.5126 1.6471 1.1543 3.5705 2.5621 1.6803 1.5134 1.7428 2.4670 1.9106 2.4919 1.8602 2.8277 1.3665 1.4364 2.8364 1.4487 2.0585 3.0909 2.7557 2.9567 1.6436 2.1847 4.5440 2.5850 8.9987 2.2563 1.7481 5.7730 6.9452 5.3435 4.4519 3.2219 1.1251 2.3601 1.6298 3.5698 1.1850 8.6973 7.9763 8.6954 10.1183 1.0416 4.7495 1.1342 9.8661 12.0940 1.0696 1.0695 1.0970 1.0945 1.0915 1.0968 1.0883 1.0902 1.0915 1.0952 1.0909 1.0937 1.0318 1.0934 1.0934 0.0010 0.0045 0.0055 0.0097 0.0054 0.0143 0.0199 0.0256 0.0298 0.1182 0.1314 0.1026 0.1331 0.1851 0.0298 0.1285 0.2449 0.3654 0.1559 0.1329 0.2157 0.3860 0.3437 0.1365 0.7054 0.5288 0.5002 0.5578 0.6780 0.8597 0.7173 0.6305 0.4555 0.7932 0.9266 0.9625 1.5364 1.2554 1.4415 1.0237 1.4127 1.7528 1.5422 1.7878 1.7326 3.3543 2.8340 2.4040 2.6259 2.5276 1.7095 2.5616 1.6464 1.1306 0.6765 0.5988 2.2798 0.7632 1.1479 0.7032 0.7750 0.7983 1.5952 0.7767 1.7501 1.6183 1.3687 0.9530 1.0410 0.7836 2.4816 1.8726 1.2412 1.1223 1.3006 2.0038 1.5566 2.0513 1.5402 2.3586 1.2000 1.2836 2.5534 1.3371 1.9406 3.0780 2.8048 3.0958 1.7236 2.3085 4.9005 2.7926 9.8769 2.5232 1.9848 6.6601 8.1609 6.8103 5.6899 4.1743 1.5225 3.1990 2.2473 5.0354 1.6779 12.7942 12.4820 13.9319 16.2806 1.6890 7.7738 1.8565 16.3014 20.8844 5.8127 5.8272 6.2559 6.3702 6.5920 6.6532 6.6093 6.6472 6.7026 6.7533 6.7440 6.7691 7.0821 7.8824 7.8913 5.5196 4.0135 6.1275 1.4879 0.1588 4.2106 5.4618 9.9919 2.0193 8.9784 6.3287 8.5555 41.5197 7.5082 0.2510 3.6299 1.5961 5.9107 7.8488 27.8337 6.5056 11.4959 5.5778 1.9208 8.0032 4.2066 4.2817 3.1802 1.0638 3.6646 1.4709 3.2866 0.7709 3.7202 5.1860 16.0409 36.3488 28.3355 8.0042 1.8950 106.9148 6.0785 9.1784 2.0150 6.2773 21.4003 92.4677 4.4044 16.4569 4.4766 15.3831 30.6521 28.9120 18.3741 17.9650 53.9343 54.2524 33.3137 4.2402 22.5669 12.5674 11.4237 7.8908 4.2588 73.6166 15.7465 33.8891 17.0718 6.4870 20.2531 22.2200 7.3762 49.3309 1.1584 9.9820 8.1182 105.0137 4.8195 25.5281 63.2904 93.1089 8.8242 90.0350 151.2182 46.6975 357.5565 21.1788 143.8018 10.6137 69.7244 32.5904 79.5420 839.2359 43.1547 221.5733 276.8460 134.7116 920.7414 188.4993 394.9447 4.2812 181.3778 60.5004 415.8701 142.4679 65.5548 32.7321 146.4640 555.0968 61.8119 142.0081 45.9255 57.0538 1327.4821 75.9844 53.3243 20.5577 17.2895 1.6997 5.3270 2.0647 2.8418 8.2386 1.7428 5.4984 0.7555 68.9181 139.2947 142.7153 0.13 0.07 0.08 -0.06 0.23 0.05 0.08 0.06 0.05 0.02 -0.01 0.01 -0.11 -0.09 -0.05 -0.02 -0.04 -0.04 0.04 0.01 0.03 -0.18 -0.05 -0.19 0.03 0.00 0.03 -0.01 -0.03 -0.01 -0.05 -0.07 -0.03 -0.09 -0.10 -0.06 -0.11 -0.02 -0.12 0.04 -0.01 0.04 -0.02 -0.05 -0.00 0.06 0.02 0.04 0.09 0.04 0.05 0.02 -0.01 0.01 0.07 0.03 0.04 0.03 0.00 0.02 0.01 -0.02 0.00 -0.04 -0.04 -0.02 -0.03 -0.04 -0.02 0.01 -0.01 0.01 -0.01 0.12 0.04 0.05 -0.12 -0.02 -0.06 -0.06 -0.04 0.01 0.15 0.06 0.07 -0.10 -0.00 0.06 0.04 0.04 -0.21 -0.12 -0.17 -0.22 -0.04 -0.24 -0.18 -0.01 -0.21 -0.07 -0.13 -0.02 -0.14 -0.18 -0.07 -0.08 0.06 -0.14 0.06 0.06 0.02 0.07 -0.06 0.10 0.01 -0.12 0.04 -0.03 -0.00 -0.04 0.09 0.04 0.05 -0.07 -0.06 -0.04 0.06 -0.22 -0.04 -0.00 0.25 0.09 0.11 -0.18 -0.01 -0.11 -0.08 -0.05 -0.10 0.28 0.09 0.08 -0.20 -0.12 0.00 0.01 -0.01 0.11 0.09 0.03 0.04 0.06 0.02 -0.03 -0.00 0.01 -0.00 0.01 0.16 -0.01 0.02 0.00 -0.00 0.02 -0.01 -0.02 0.00 0.02 0.03 0.05 0.05 -0.02 -0.00 0.11 -0.06 -0.03 -0.03 0.02 0.05 0.04 -0.04 -0.01 -0.01 -0.07 -0.04 -0.03 -0.01 0.01 -0.01 -0.05 -0.03 -0.03 -0.02 -0.00 -0.02 0.00 0.01 -0.01 0.02 0.04 0.01 0.03 0.04 0.01 -0.00 -0.00 -0.02 -0.04 0.12 0.03 0.06 -0.18 -0.10 0.06 0.07 0.02 -0.01 0.06 0.01 0.09 -0.25 -0.13 0.05 -0.13 -0.08 0.02 0.04 0.13 0.02 0.03 0.21 -0.03 -0.03 0.17 -0.02 0.01 -0.01 0.07 0.09 0.06 -0.04 -0.03 0.14 -0.11 -0.08 -0.01 -0.05 -0.03 -0.10 0.05 0.08 -0.00 0.03 0.05 0.09 -0.07 -0.05 -0.04 0.03 0.04 0.01 0.09 -0.27 -0.15 -0.04 0.15 0.05 0.13 -0.39 -0.20 -0.09 -0.07 -0.06 -0.09 0.11 0.04 -0.11 0.22 0.12 0.06 0.01 0.04 0.05 -0.02 0.07 0.14 0.11 0.09 -0.02 -0.06 -0.06 0.24 -0.02 -0.10 -0.04 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