Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G ES64L-G16RevA.03 12-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 56 56 (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 Geom=AllCheckpoint Guess=Read Freq=NoRamanSCF=XQC Test 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.2722031999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;5;6;7;8;9;10;2;3;4;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56/rA:56nF0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5191,.9802,.8715;3.3159,-3.6906,-3.6765;4.1833,-2.0234,-2.3642;1.6166,-7.7633,-5.7323;1.9051,-2.6567,-2.2479;3.1299,-6.4174,-4.6432;-2.5982,4.6651,4.2176;-3.8724,8.0805,4.9461;-3.7905,9.1598,4.1511;-3.0091,8.7291,3.155;1.9951,-4.3439,-3.915;1.0485,-3.6743,-2.8925;2.1605,-5.8461,-3.7174;1.4038,-1.7811,-1.2551;3.2076,-2.7057,-2.7044;2.2133,-.7961,-.6595;.0589,-1.8854,-.8499;.3272,-.0286,.7392;1.6574,.0322,.3014;-.4535,-1.0263,.1216;-.2404,.8659,1.7792;-1.3982,2.5573,3.7493;2.7948,-7.338,-5.5952;.0982,2.2347,1.8521;-1.1678,.3642,2.7129;-1.9963,3.4548,4.8138;-.473,3.0624,2.8189;-1.7387,1.1984,3.6788;3.9224,-7.8141,-6.4844;-3.069,5.671,5.171;-3.17,6.997,4.4838;-2.6032,7.434,3.2974;1.7249,-4.1127,-4.9462;.1922,-3.2057,-3.3824;.6832,-4.3912,-2.1496;1.2038,-6.3435,-3.8993;2.4627,-6.0432,-2.682;3.2518,-.6861,-.93;-.5984,-2.6244,-1.2878;4.0868,-6.1022,-4.5693;-1.4977,-1.1177,.3976;.8067,2.6497,1.146;-1.4344,-.6875,2.6945;-2.7168,2.8759,5.4157;-1.2107,3.7932,5.503;-.2108,4.1147,2.8502;-2.4506,.7863,4.3882;-3.3048,4.431,3.5223;4.9017,-7.4453,-6.1706;3.9395,-8.9078,-6.4895;3.7365,-7.4841,-7.5122;-4.0302,5.4295,5.655;-2.328,5.7503,5.977;-1.976,6.922,2.5924;-4.4255,8.1515,5.7919;-2.7889,9.3679,2.4007; g16 Output=mol.log NProcShared=64 Mem=64Gb 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=6,29=7,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,6=8,8=3,13=1,38=6,53=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=2,14=-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 Redundant internal coordinates found in file. (old form). Charge = 1 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 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 20 21 21 22 22 22 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 31 32 19 11 15 15 23 12 14 15 13 23 40 26 30 48 9 31 55 10 32 56 12 13 33 34 35 36 37 16 17 19 38 20 39 19 20 21 41 24 25 26 27 28 29 27 42 28 43 44 45 46 47 49 50 51 31 52 53 32 54 1.4023 1.4927 1.3881 1.2383 1.2601 1.478 1.4155 1.381 1.4571 1.3661 1.0102 1.4774 1.4637 1.0186 1.343 1.3715 1.013 1.3374 1.3647 1.0127 1.5459 1.5242 1.0908 1.0922 1.0951 1.0935 1.0965 1.4072 1.4086 1.385 1.0788 1.3945 1.0815 1.4018 1.4093 1.4845 1.084 1.4119 1.4084 1.5154 1.406 1.4026 1.5129 1.3951 1.083 1.3982 1.0851 1.103 1.0985 1.0849 1.0862 1.0924 1.0939 1.0953 1.4969 1.1029 1.0977 1.3856 1.0736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 11 12 12 14 13 13 23 26 26 30 9 9 31 8 9 9 32 2 2 2 12 12 13 5 5 5 11 11 34 6 6 6 11 11 36 5 5 16 2 2 3 14 14 19 14 14 20 19 19 20 1 1 16 17 17 18 18 18 24 26 26 27 4 4 6 21 21 27 21 21 28 7 7 7 22 22 44 22 22 24 22 22 25 23 23 23 49 49 50 7 7 7 31 31 52 8 8 30 10 10 31 2 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 15 14 15 15 23 40 40 30 48 48 31 55 55 10 32 56 56 12 13 33 13 33 33 11 34 35 34 35 35 11 36 37 36 37 37 16 17 17 3 5 5 19 38 38 20 39 39 20 21 21 16 18 18 18 41 41 24 25 25 27 28 28 6 29 29 27 42 42 28 43 43 22 44 45 44 45 45 24 46 46 25 47 47 49 50 51 50 51 51 31 52 53 52 53 53 30 32 32 31 54 54 110.6913 121.7747 112.2099 125.9941 122.9402 117.4763 119.5815 115.5413 111.7092 112.2995 113.8392 118.1063 128.0545 102.5745 113.6825 118.5984 127.7188 104.2761 108.3381 106.1087 114.0543 112.446 110.9953 103.4021 110.7671 110.3726 111.67 111.6807 108.8819 112.1034 107.3417 110.2532 109.3782 109.2327 108.4481 121.7523 119.6057 118.6413 121.4582 109.2844 129.2573 118.7775 121.2628 119.9561 120.3713 120.9602 118.667 114.7991 123.7448 121.4539 116.0859 119.0436 124.8653 122.5454 118.6454 118.7983 121.9153 120.0979 117.9718 120.7791 120.881 118.3337 122.1875 121.7884 116.0232 120.8531 119.6541 119.4921 120.9504 119.722 119.3213 111.2525 112.581 106.9887 109.2872 109.937 106.6521 120.9851 119.2409 119.7704 120.9048 119.5958 119.4982 113.1503 109.2075 109.2804 108.9588 108.6592 107.4245 109.3583 114.5628 108.1066 109.6682 108.5816 106.3705 125.4265 104.4178 130.1519 105.4857 123.9012 130.6127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 15 15 15 11 11 14 14 14 15 15 15 12 12 15 15 12 12 14 14 23 23 23 40 40 40 13 13 40 40 30 30 30 48 48 48 26 26 26 48 48 48 31 55 9 9 55 55 8 8 9 9 56 56 2 2 2 13 13 13 33 33 33 2 2 2 12 12 12 33 33 33 5 5 17 17 5 5 16 16 14 14 38 38 14 14 39 39 20 20 21 21 19 19 21 21 19 19 20 20 18 18 25 25 18 18 24 24 27 27 27 28 28 28 26 26 28 28 26 26 27 27 4 4 4 6 6 6 21 21 42 42 21 21 43 43 7 7 52 52 53 53 8 8 30 30 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 30 30 30 30 30 30 31 31 31 31 11 11 11 15 15 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 9 9 31 31 31 31 10 10 32 32 32 32 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 32 32 32 32 12 13 33 3 5 11 34 35 11 34 35 16 17 16 17 2 3 2 3 11 36 37 11 36 37 4 29 4 29 22 44 45 22 44 45 31 52 53 31 52 53 10 10 30 32 30 32 32 56 31 54 31 54 5 34 35 5 34 35 5 34 35 6 36 37 6 36 37 6 36 37 19 38 19 38 20 39 20 39 1 18 1 18 18 41 18 41 1 16 1 16 17 41 17 41 24 25 24 25 27 42 27 42 28 43 28 43 7 44 45 7 44 45 24 46 24 46 25 47 25 47 49 50 51 49 50 51 22 46 22 46 22 47 22 47 8 32 8 32 8 32 10 54 10 54 -2.8979 -124.7301 116.0207 -178.9811 0.9286 178.2718 58.5143 -62.1508 -3.3123 -123.0697 116.2652 -178.8051 0.8801 3.0076 -177.3073 1.6229 -178.4765 179.9585 -0.141 -116.1466 3.9854 121.9277 63.3362 -176.5318 -58.5895 -0.4012 179.267 -179.8736 -0.2055 -173.3349 63.6012 -53.2431 56.6564 -66.4075 176.7482 159.1533 -77.2863 41.1044 -71.1237 52.4367 170.8274 0.1256 -179.9115 179.1875 -0.1584 -0.771 179.8832 -0.0423 179.7821 -0.0507 179.7462 -179.8558 -0.0589 3.5651 122.7016 -115.1099 121.5411 -119.3223 2.8662 -110.947 8.1895 130.378 -60.4323 -179.3714 62.0746 -176.055 65.0059 -53.5481 55.6903 -63.2488 178.1972 179.6902 -1.0017 0.0022 179.3103 -179.6529 -0.1175 0.042 179.5774 179.1061 -0.0583 -0.2112 -179.3757 -0.035 178.7451 -179.5809 -0.8009 -179.0774 0.0643 0.3811 179.5227 -0.0163 -178.7946 -179.4884 1.7333 39.1834 -142.2532 -141.3929 37.1705 178.4506 -1.2609 -0.1421 -179.8536 -178.3937 2.5196 0.2256 -178.8611 53.28 178.2125 -65.051 -127.6344 -2.7019 114.0346 178.8524 -1.838 -0.2561 179.0535 -178.7681 0.825 0.3394 179.9325 -173.3173 -51.775 65.471 7.0131 128.5554 -114.1986 0.1628 -179.1432 179.8748 0.5688 -0.3319 -179.9254 178.7585 -0.8351 162.9569 -17.872 36.5529 -144.276 -79.2916 99.8795 0.1188 -179.6591 -179.1838 1.0383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 56 1.00e+00 60 F Berny optimization. local minimum Step number 54 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00080 0.00111 0.00120 0.00235 0.00398 0.00448 0.00574 0.00599 0.00907 0.01204 0.01314 0.01430 0.01459 0.01606 0.01693 0.01765 0.01880 0.01950 0.01976 0.02027 0.02036 0.02042 0.02049 0.02072 0.02081 0.02088 0.02097 0.02106 0.02134 0.02158 0.02206 0.02261 0.02362 0.02418 0.02608 0.02940 0.03371 0.03907 0.04171 0.04376 0.04472 0.04964 0.05096 0.05387 0.05520 0.05634 0.05793 0.06122 0.06492 0.06655 0.06847 0.07570 0.07831 0.08227 0.09061 0.09481 0.09613 0.09733 0.11073 0.12668 0.13057 0.13176 0.15064 0.15512 0.15837 0.15917 0.15965 0.15981 0.15997 0.16002 0.16007 0.16017 0.16034 0.16051 0.16102 0.16205 0.16337 0.20487 0.21087 0.21241 0.21816 0.22004 0.22270 0.22437 0.22927 0.22982 0.23107 0.23312 0.23884 0.24146 0.24386 0.24747 0.24843 0.24930 0.24970 0.25034 0.25301 0.25606 0.27140 0.28167 0.28712 0.30051 0.30732 0.30795 0.31136 0.32426 0.33295 0.33651 0.33771 0.33906 0.33935 0.34092 0.34159 0.34213 0.34342 0.34488 0.34516 0.34558 0.34626 0.34686 0.35259 0.35322 0.35401 0.35415 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-0.00387 -0.01618 -3.14101 -0.00179 3.13741 -0.00047 3.13735 -3.13939 -0.00158 0.27616 2.35542 -1.79355 2.35665 -1.84728 0.28693 -1.73358 0.34568 2.47990 -1.08326 3.12319 1.05577 -3.11387 1.09259 -0.97484 0.96453 -1.11220 3.10356 3.12565 -0.03395 0.00649 3.13008 -3.12431 0.01254 -0.00464 3.13221 3.12513 -0.00466 0.00122 -3.12856 0.00065 3.12230 -3.13630 -0.01466 -3.12883 0.00066 -0.00122 3.12827 0.00138 -3.12023 -3.12649 0.03509 0.68868 -2.47539 -2.46780 0.65131 3.11725 -0.01744 -0.00237 -3.13706 -3.11439 0.04283 0.00562 -3.12034 0.94542 3.12808 -1.11949 -2.21077 -0.02811 2.00750 3.12374 -0.02937 -0.00365 3.12643 -3.12045 0.01174 0.00691 3.13910 -3.13343 -1.00993 1.02770 0.00227 2.12577 -2.11980 0.00148 -3.12856 3.13618 0.00614 -0.00807 -3.14028 3.11795 -0.01426 2.82169 -0.34140 0.61148 -2.55160 -1.40390 1.71621 0.00244 -3.13497 -3.12109 0.02468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000155 0.000035 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.335000e-11 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 20 21 21 22 22 22 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 31 32 19 11 15 15 23 12 14 15 13 23 40 26 30 48 9 31 55 10 32 56 12 13 33 34 35 36 37 16 17 19 38 20 39 19 20 21 41 24 25 26 27 28 29 27 42 28 43 44 45 46 47 49 50 51 31 52 53 32 54 1.3572 1.4515 1.3593 1.2146 1.2325 1.4631 1.4093 1.3816 1.449 1.3634 1.0094 1.4711 1.4573 1.0185 1.3177 1.3616 1.0157 1.3125 1.3556 1.0156 1.5373 1.5235 1.094 1.0918 1.0971 1.0926 1.0958 1.404 1.4051 1.3847 1.0796 1.3913 1.0825 1.4016 1.4046 1.4839 1.085 1.408 1.4043 1.5131 1.4023 1.3983 1.5173 1.3913 1.0838 1.3948 1.0857 1.102 1.0982 1.0859 1.0868 1.092 1.0934 1.0935 1.498 1.1022 1.0972 1.379 1.0765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 11 12 12 14 13 13 23 26 26 30 9 9 31 8 9 9 32 2 2 2 12 12 13 5 5 5 11 11 34 6 6 6 11 11 36 5 5 16 2 2 3 14 14 19 14 14 20 19 19 20 1 1 16 17 17 18 18 18 24 26 26 27 4 4 6 21 21 27 21 21 28 7 7 7 22 22 44 22 22 24 22 22 25 23 23 23 49 49 50 7 7 7 31 31 52 8 8 30 10 10 31 2 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 15 14 15 15 23 40 40 30 48 48 31 55 55 10 32 56 56 12 13 33 13 33 33 11 34 35 34 35 35 11 36 37 36 37 37 16 17 17 3 5 5 19 38 38 20 39 39 20 21 21 16 18 18 18 41 41 24 25 25 27 28 28 6 29 29 27 42 42 28 43 43 22 44 45 44 45 45 24 46 46 25 47 47 49 50 51 50 51 51 31 52 53 52 53 53 30 32 32 31 54 54 110.6899 122.4856 110.9926 125.9762 122.8673 117.9276 119.1671 112.8224 108.7099 109.2555 114.1699 117.9442 127.8855 102.9941 113.8779 118.3168 127.8051 104.305 109.289 107.0215 114.1466 111.4795 110.1867 102.0461 111.4089 110.8453 111.7287 111.9748 108.7571 112.6539 107.2944 110.0626 109.0211 109.1226 108.5919 121.7958 119.551 118.6408 121.9357 109.3062 128.758 119.047 121.3474 119.5976 120.2733 120.9197 118.8064 114.9943 123.3357 121.665 116.5008 119.1337 124.3621 122.6815 118.5447 118.7642 121.9305 120.1953 117.8622 120.7588 121.0062 118.2299 122.6011 121.8464 115.5516 120.8977 119.6504 119.4507 121.0148 119.6764 119.3028 111.1397 112.6664 107.0965 109.418 109.805 106.5656 121.0442 119.2677 119.6848 120.9497 119.6271 119.4211 113.6465 108.7774 108.7448 109.0387 108.9926 107.4612 109.3593 114.8703 108.4799 109.439 108.0436 106.4118 125.3341 103.886 130.7715 105.0717 123.6392 131.2886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 15 15 15 11 11 14 14 14 15 15 15 12 12 15 15 12 12 14 14 23 23 23 40 40 40 13 13 40 40 30 30 30 48 48 48 26 26 26 48 48 48 31 55 9 9 55 55 8 8 9 9 56 56 2 2 2 13 13 13 33 33 33 2 2 2 12 12 12 33 33 33 5 5 17 17 5 5 16 16 14 14 38 38 14 14 39 39 20 20 21 21 19 19 21 21 19 19 20 20 18 18 25 25 18 18 24 24 27 27 27 28 28 28 26 26 28 28 26 26 27 27 4 4 4 6 6 6 21 21 42 42 21 21 43 43 7 7 52 52 53 53 8 8 30 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 30 30 30 30 30 30 31 31 31 11 11 11 15 15 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 9 9 31 31 31 31 10 10 32 32 32 32 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 32 32 32 12 13 33 3 5 11 34 35 11 34 35 16 17 16 17 2 3 2 3 11 36 37 11 36 37 4 29 4 29 22 44 45 22 44 45 31 52 53 31 52 53 10 10 30 32 30 32 32 56 31 54 31 54 5 34 35 5 34 35 5 34 35 6 36 37 6 36 37 6 36 37 19 38 19 38 20 39 20 39 1 18 1 18 18 41 18 41 1 16 1 16 17 41 17 41 24 25 24 25 27 42 27 42 28 43 28 43 7 44 45 7 44 45 24 46 24 46 25 47 25 47 49 50 51 49 50 51 22 46 22 46 22 47 22 47 8 32 8 32 8 32 10 54 10 -13.647 -136.0935 104.5991 -174.6606 5.3848 174.3308 54.9723 -66.2841 -13.6772 -133.0356 105.708 -175.3738 3.3291 13.8748 -167.4222 5.9304 -174.0201 177.581 -2.3695 -109.0841 10.9051 128.8878 68.6539 -171.3569 -53.3742 -1.1694 179.1714 -178.8807 1.4602 -179.0699 57.7168 -59.1367 59.5793 -63.634 179.5125 167.3515 -69.1662 49.7333 -71.6076 51.8747 170.7742 0.2028 179.975 178.8178 -0.2218 -0.9273 -179.9668 -0.1027 179.7602 -0.0266 179.757 -179.8739 -0.0902 15.8237 134.9563 -102.762 135.0266 -105.8408 16.4409 -99.3259 19.8067 142.0884 -62.0664 178.9459 60.4911 -178.4115 62.6008 -55.854 55.2635 -63.7242 177.821 179.0864 -1.9454 0.3721 179.3402 -179.0097 0.7187 -0.2658 179.4626 179.0567 -0.2667 0.0702 -179.2532 0.037 178.8943 -179.697 -0.8397 -179.269 0.0378 -0.0698 179.237 0.0791 -178.7758 -179.1347 2.0103 39.4584 -141.8296 -141.3944 37.3176 178.605 -0.9992 -0.1357 -179.74 -178.4415 2.4543 0.3221 -178.7822 54.1666 179.2236 -64.1443 -126.6701 -1.6132 115.019 178.9766 -1.6828 -0.2094 179.1312 -178.7882 0.673 0.3957 179.8569 -179.5307 -57.8631 58.8842 0.1313 121.7989 -121.4538 0.0847 -179.2532 179.6897 0.3519 -0.4622 -179.9246 178.6454 -0.817 161.6703 -19.5609 35.035 -146.1962 -80.4379 98.3309 0.1399 -179.6204 -178.8255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.4881898 0.0277465 0.0274558 -14.49311 -14.47779 -14.40388 -14.36951 -14.34253 -10.35674 -10.29896 -10.29699 -10.28893 -10.28181 -10.27228 -10.25823 -10.25499 -10.25059 -10.23525 -10.22434 -10.21323 -10.20975 -10.20739 -10.20326 -10.20255 -10.20110 -10.19600 -10.19488 -10.19471 -10.19284 -10.19124 -1.20139 -1.17491 -1.10916 -1.02277 -1.01882 -0.99091 -0.96838 -0.92777 -0.92426 -0.88200 -0.87472 -0.85343 -0.80400 -0.79310 -0.76344 -0.75957 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0.150103 0.147466 0.176811 0.217435 0.366244 0.373264 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -19.4146 32.8867 19.1197 42.7086 -127.9169 112.4088 -92.0744 -139.6551 -89.2775 136.5090 -92.0561 148.2696 -56.2136 -139.6551 -89.2775 136.5090 -437.5794 2172.9942 498.8998 -839.7091 371.8155 204.9986 -330.4462 719.6204 1036.7169 -399.7873 -6230.9222 -7001.9494 -12048.6683 3746.8650 2713.5852 -3223.0607 -1454.5533 1379.0674 -5994.2434 -1187.5828 -1518.6464 -2641.6237 -279.9651 -3429.1398 -1443.2601 0 -1506.7213411 2.049E-9 4.577E-7 -68.4414325,110.234841,-41.7934085,-103.8301779,-66.3756579,101.4910912 C01 [X(C22H24F1N6O3)] -8.1613562 12.7506448 7.2407992 0.000000031 -0.000000678 0.000000807 -0.000000046 -0.000000088 0.000000087 -0.000000005 -0.000000496 0.000000591 0.000000027 0.000000861 -0.000001001 -0.000000090 -0.000000009 -0.000000041 -0.000000306 0.000000247 -0.000000463 0.000000145 -0.000000143 0.000000218 0.000000698 0.000000109 0.000000402 0.000001039 0.000000299 0.000000611 0.000001277 0.000000295 0.000000782 0.000000008 0.000000327 -0.000000290 -0.000000148 0.000000301 -0.000000420 -0.000000407 0.000000346 -0.000000553 -0.000000153 0.000000007 0.000000043 -0.000000161 -0.000000443 0.000000183 -0.000000066 -0.000000436 0.000000328 -0.000000212 0.000000151 -0.000000348 -0.000000144 -0.000000181 0.000000090 -0.000000017 -0.000000479 0.000000350 -0.000000301 0.000000006 -0.000000393 -0.000000206 -0.000000220 0.000000063 -0.000000303 -0.000000364 0.000000119 -0.000000183 0.000000489 -0.000000742 0.000000097 -0.000000257 0.000000481 -0.000000612 -0.000000229 -0.000000159 -0.000000239 -0.000000507 0.000000193 0.000000028 -0.000000411 0.000000486 -0.000000561 -0.000000174 -0.000000179 -0.000000001 0.000000474 -0.000000483 0.000000056 -0.000000120 0.000000354 0.000000552 0.000000022 0.000000468 0.000000944 0.000000024 0.000000630 0.000000303 0.000000472 -0.000000284 0.000000058 0.000000593 -0.000000563 -0.000000504 0.000000254 -0.000000706 -0.000000328 0.000000566 -0.000000963 -0.000000684 0.000000086 -0.000000668 0.000000031 -0.000000572 0.000000668 -0.000000293 0.000000395 -0.000000658 -0.000000251 -0.000000004 -0.000000221 -0.000000347 0.000000291 -0.000000588 0.000000371 -0.000000377 0.000000688 -0.000000797 -0.000000161 -0.000000486 -0.000000605 -0.000000312 -0.000000112 -0.000000401 -0.000000682 0.000000428 0.000000305 -0.000000458 0.000000729 -0.000000840 -0.000000223 -0.000000458 0.000000182 0.000000127 -0.000000022 -0.000000058 0.000000169 -0.000000247 -0.000000180 0.000000543 -0.000000734 0.000000356 0.000000656 -0.000000410 -0.000000086 -0.000000113 -0.000000047 -0.000000064 -0.000000506 0.000000516 0.000001046 0.000000092 0.000000758 0.000000439 0.000000066 0.000000281 0.000001606 0.000000378 0.000000887 415.2722031999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;5;6;7;8;9;10;2;3;4;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56/rA:56nF0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6105,.8827,.954;3.4292,-4.0253,-3.2531;4.317,-2.4957,-1.8595;1.4319,-7.1317,-6.2793;2.0032,-2.8191,-2.0242;2.9869,-6.4943,-4.7418;-2.4491,4.7753,4.1096;-4.1359,7.9879,4.8319;-4.2135,9.0478,4.0529;-3.4105,8.7439,3.0602;2.1119,-4.4182,-3.7194;1.1461,-3.7939,-2.6993;2.0385,-5.9378,-3.7981;1.5082,-1.9102,-1.0676;3.3345,-3.0432,-2.3181;2.3227,-.9182,-.4987;.1574,-1.9732,-.6858;.4332,-.0682,.8354;1.7723,-.0428,.4221;-.3521,-1.0702,.242;-.1291,.8714,1.8368;-1.2709,2.6471,3.7328;2.6108,-7.0467,-5.9301;.233,2.2318,1.8673;-1.0715,.422,2.7759;-1.8612,3.5921,4.7566;-.3293,3.1002,2.7976;-1.6351,1.2974,3.704;3.7424,-7.5616,-6.7997;-3.0101,5.7219,5.0651;-3.3028,7.0156,4.369;-2.8231,7.5282,3.1821;1.981,-3.9819,-4.7141;.2994,-3.3086,-3.1888;.764,-4.5366,-1.9878;1.0396,-6.2293,-4.1313;2.2104,-6.3576,-2.8006;3.3688,-.8366,-.7527;-.5057,-2.7176,-1.1077;3.9688,-6.4357,-4.5154;-1.4034,-1.1327,.5029;.9546,2.6107,1.1529;-1.3572,-.6253,2.7918;-2.5853,3.0472,5.3835;-1.0717,3.9513,5.4302;-.0449,4.1481,2.7956;-2.3612,.9214,4.42;-3.1812,4.4687,3.4712;4.7316,-7.4255,-6.3574;3.5816,-8.6257,-6.993;3.7089,-7.0446,-7.7626;-3.9163,5.3725,5.5862;-2.2609,5.9163,5.8428;-2.1399,7.1207,2.457;-4.6832,7.9851,5.6876;-3.2989,9.4166,2.3076; Gaussian 16 GINC-ART GMALLOCI 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 0 0 0 0 0 0 0 0 415.2722031999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;5;6;7;8;9;10;2;3;4;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56/rA:56nF0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6105,.8827,.954;3.4292,-4.0253,-3.2531;4.317,-2.4957,-1.8595;1.4319,-7.1317,-6.2793;2.0032,-2.8191,-2.0242;2.9869,-6.4943,-4.7418;-2.4491,4.7753,4.1096;-4.1359,7.9879,4.8319;-4.2135,9.0478,4.0529;-3.4105,8.7439,3.0602;2.1119,-4.4182,-3.7194;1.1461,-3.7939,-2.6993;2.0385,-5.9378,-3.7981;1.5082,-1.9102,-1.0676;3.3345,-3.0431,-2.3181;2.3227,-.9182,-.4987;.1574,-1.9732,-.6858;.4332,-.0682,.8354;1.7723,-.0428,.4221;-.3521,-1.0702,.242;-.1291,.8714,1.8368;-1.2709,2.6471,3.7328;2.6108,-7.0467,-5.9301;.233,2.2318,1.8673;-1.0715,.422,2.7759;-1.8612,3.5921,4.7566;-.3293,3.1002,2.7976;-1.6351,1.2974,3.704;3.7424,-7.5616,-6.7997;-3.0101,5.7219,5.0651;-3.3028,7.0156,4.369;-2.8231,7.5282,3.1821;1.981,-3.9819,-4.7141;.2994,-3.3086,-3.1888;.764,-4.5366,-1.9878;1.0396,-6.2293,-4.1313;2.2104,-6.3576,-2.8006;3.3688,-.8366,-.7527;-.5057,-2.7176,-1.1077;3.9688,-6.4357,-4.5154;-1.4034,-1.1327,.5029;.9546,2.6107,1.1529;-1.3572,-.6253,2.7918;-2.5853,3.0472,5.3835;-1.0717,3.9513,5.4302;-.0449,4.1481,2.7956;-2.3612,.9214,4.42;-3.1812,4.4687,3.4712;4.7316,-7.4255,-6.3574;3.5816,-8.6257,-6.993;3.709,-7.0446,-7.7626;-3.9163,5.3725,5.5862;-2.2609,5.9163,5.8428;-2.1399,7.1207,2.457;-4.6832,7.9851,5.6876;-3.2989,9.4166,2.3075; NEW-compound opt 6-31G Redundant internal coordinates found in file. (old form). Charge = 1 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 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 20 21 21 22 22 22 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 31 32 19 11 15 15 23 12 14 15 13 23 40 26 30 48 9 31 55 10 32 56 12 13 33 34 35 36 37 16 17 19 38 20 39 19 20 21 41 24 25 26 27 28 29 27 42 28 43 44 45 46 47 49 50 51 31 52 53 32 54 1.3572 1.4515 1.3593 1.2146 1.2325 1.4631 1.4093 1.3816 1.449 1.3634 1.0094 1.4711 1.4573 1.0185 1.3177 1.3616 1.0157 1.3125 1.3556 1.0156 1.5373 1.5235 1.094 1.0918 1.0971 1.0926 1.0958 1.404 1.4051 1.3847 1.0796 1.3913 1.0825 1.4016 1.4046 1.4839 1.085 1.408 1.4043 1.5131 1.4023 1.3983 1.5173 1.3913 1.0838 1.3948 1.0857 1.102 1.0982 1.0859 1.0868 1.092 1.0934 1.0935 1.498 1.1022 1.0972 1.379 1.0765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 11 12 12 14 13 13 23 26 26 30 9 9 31 8 9 9 32 2 2 2 12 12 13 5 5 5 11 11 34 6 6 6 11 11 36 5 5 16 2 2 3 14 14 19 14 14 20 19 19 20 1 1 16 17 17 18 18 18 24 26 26 27 4 4 6 21 21 27 21 21 28 7 7 7 22 22 44 22 22 24 22 22 25 23 23 23 49 49 50 7 7 7 31 31 52 8 8 30 10 10 31 2 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 15 14 15 15 23 40 40 30 48 48 31 55 55 10 32 56 56 12 13 33 13 33 33 11 34 35 34 35 35 11 36 37 36 37 37 16 17 17 3 5 5 19 38 38 20 39 39 20 21 21 16 18 18 18 41 41 24 25 25 27 28 28 6 29 29 27 42 42 28 43 43 22 44 45 44 45 45 24 46 46 25 47 47 49 50 51 50 51 51 31 52 53 52 53 53 30 32 32 31 54 54 110.6899 122.4856 110.9926 125.9762 122.8673 117.9276 119.1671 112.8224 108.7099 109.2555 114.1699 117.9442 127.8855 102.9941 113.8779 118.3168 127.8051 104.305 109.289 107.0215 114.1466 111.4795 110.1867 102.0461 111.4089 110.8453 111.7287 111.9748 108.7571 112.6539 107.2944 110.0626 109.0211 109.1226 108.5919 121.7958 119.551 118.6408 121.9357 109.3062 128.758 119.047 121.3474 119.5976 120.2733 120.9197 118.8064 114.9943 123.3357 121.665 116.5008 119.1337 124.3621 122.6815 118.5447 118.7642 121.9305 120.1953 117.8622 120.7588 121.0062 118.2299 122.6011 121.8464 115.5516 120.8977 119.6504 119.4507 121.0148 119.6764 119.3028 111.1397 112.6664 107.0965 109.418 109.805 106.5656 121.0442 119.2677 119.6848 120.9497 119.6271 119.4211 113.6465 108.7774 108.7448 109.0387 108.9926 107.4612 109.3593 114.8703 108.4799 109.439 108.0436 106.4118 125.3341 103.886 130.7715 105.0717 123.6392 131.2886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 15 15 15 11 11 14 14 14 15 15 15 12 12 15 15 12 12 14 14 23 23 23 40 40 40 13 13 40 40 30 30 30 48 48 48 26 26 26 48 48 48 31 55 9 9 55 55 8 8 9 9 56 56 2 2 2 13 13 13 33 33 33 2 2 2 12 12 12 33 33 33 5 5 17 17 5 5 16 16 14 14 38 38 14 14 39 39 20 20 21 21 19 19 21 21 19 19 20 20 18 18 25 25 18 18 24 24 27 27 27 28 28 28 26 26 28 28 26 26 27 27 4 4 4 6 6 6 21 21 42 42 21 21 43 43 7 7 52 52 53 53 8 8 30 30 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 30 30 30 30 30 30 31 31 31 31 11 11 11 15 15 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 23 23 23 23 26 26 26 26 26 26 30 30 30 30 30 30 9 9 31 31 31 31 10 10 32 32 32 32 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 32 32 32 32 12 13 33 3 5 11 34 35 11 34 35 16 17 16 17 2 3 2 3 11 36 37 11 36 37 4 29 4 29 22 44 45 22 44 45 31 52 53 31 52 53 10 10 30 32 30 32 32 56 31 54 31 54 5 34 35 5 34 35 5 34 35 6 36 37 6 36 37 6 36 37 19 38 19 38 20 39 20 39 1 18 1 18 18 41 18 41 1 16 1 16 17 41 17 41 24 25 24 25 27 42 27 42 28 43 28 43 7 44 45 7 44 45 24 46 24 46 25 47 25 47 49 50 51 49 50 51 22 46 22 46 22 47 22 47 8 32 8 32 8 32 10 54 10 54 -13.647 -136.0935 104.5991 -174.6606 5.3848 174.3308 54.9723 -66.2841 -13.6772 -133.0356 105.708 -175.3738 3.3291 13.8748 -167.4222 5.9304 -174.0201 177.581 -2.3695 -109.0841 10.9051 128.8878 68.6539 -171.3569 -53.3742 -1.1694 179.1714 -178.8807 1.4602 -179.0699 57.7168 -59.1367 59.5793 -63.634 179.5125 167.3515 -69.1662 49.7333 -71.6076 51.8747 170.7742 0.2028 179.975 178.8178 -0.2218 -0.9273 -179.9668 -0.1027 179.7602 -0.0266 179.757 -179.8739 -0.0902 15.8237 134.9563 -102.762 135.0266 -105.8408 16.4409 -99.3259 19.8067 142.0884 -62.0664 178.9459 60.4911 -178.4115 62.6008 -55.854 55.2635 -63.7242 177.821 179.0864 -1.9454 0.3721 179.3402 -179.0097 0.7187 -0.2658 179.4626 179.0567 -0.2667 0.0702 -179.2532 0.037 178.8943 -179.697 -0.8397 -179.269 0.0378 -0.0698 179.237 0.0791 -178.7758 -179.1347 2.0103 39.4584 -141.8296 -141.3944 37.3176 178.605 -0.9992 -0.1357 -179.74 -178.4415 2.4543 0.3221 -178.7822 54.1666 179.2236 -64.1443 -126.6701 -1.6132 115.019 178.9766 -1.6828 -0.2094 179.1312 -178.7882 0.673 0.3957 179.8569 -179.5307 -57.8631 58.8842 0.1313 121.7989 -121.4538 0.0847 -179.2532 179.6897 0.3519 -0.4622 -179.9246 178.6454 -0.817 161.6703 -19.5609 35.035 -146.1962 -80.4379 98.3309 0.1399 -179.6204 -178.8255 1.4142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00084 0.00092 0.00127 0.00225 0.00303 0.00421 0.00439 0.00479 0.00532 0.00576 0.00923 0.01055 0.01148 0.01283 0.01557 0.01578 0.01667 0.01724 0.01758 0.01782 0.01810 0.01899 0.02072 0.02103 0.02134 0.02275 0.02312 0.02330 0.02363 0.02371 0.02549 0.02685 0.02744 0.02764 0.02926 0.03454 0.03548 0.03964 0.04088 0.04181 0.04367 0.04872 0.04935 0.05001 0.05249 0.05364 0.05384 0.05760 0.05777 0.05992 0.06136 0.06167 0.06939 0.07474 0.08533 0.08826 0.09204 0.09506 0.09573 0.10607 0.10725 0.11371 0.11401 0.11613 0.11919 0.11936 0.12073 0.12267 0.12419 0.12519 0.12586 0.12912 0.12981 0.13616 0.13672 0.13898 0.14379 0.14539 0.17151 0.17678 0.18354 0.18658 0.18987 0.19183 0.19415 0.19625 0.19906 0.19992 0.20670 0.21298 0.21921 0.22326 0.22433 0.22886 0.23150 0.23586 0.23916 0.24120 0.24489 0.25078 0.25686 0.27396 0.27448 0.28943 0.29252 0.30223 0.30256 0.30978 0.31487 0.31844 0.32318 0.32755 0.32981 0.33146 0.33311 0.33566 0.34081 0.34231 0.34261 0.34454 0.34904 0.35025 0.35030 0.35180 0.35362 0.35797 0.35886 0.36128 0.36216 0.36603 0.36866 0.37021 0.37470 0.37474 0.37822 0.38317 0.38708 0.39136 0.39515 0.41235 0.41912 0.42140 0.43715 0.43978 0.45811 0.45986 0.46167 0.46223 0.46292 0.46746 0.47509 0.47734 0.48378 0.49466 0.49917 0.50740 0.51895 0.57234 0.58937 0.79984 0.84861 Angle between quadratic step and forces= 76.47 degrees. 1 2 0.00002832 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 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 2.56478 2.74292 2.56878 2.29535 2.32904 2.76483 2.66324 2.61092 2.73827 2.57639 1.90749 2.77998 2.75389 1.92471 2.49004 2.57296 1.91945 2.48021 2.56168 1.91928 2.90500 2.87891 2.06745 2.06326 2.07327 2.06477 2.07068 2.65321 2.65519 2.61662 2.04010 2.62925 2.04559 2.64856 2.65434 2.80418 2.05036 2.66083 2.65377 2.85942 2.64990 2.64246 2.86720 2.62920 2.04801 2.63573 2.05161 2.08239 2.07526 2.05198 2.05383 2.06366 2.06624 2.06637 2.83078 2.08283 2.07343 2.60593 2.03420 1.93190 2.13778 1.93719 2.19870 2.14444 2.05823 2.07986 1.96912 1.89735 1.90687 1.99264 2.05851 2.23202 1.79759 1.98754 2.06502 2.23062 1.82047 1.90745 1.86788 1.99223 1.94568 1.92312 1.78104 1.94445 1.93462 1.95003 1.95433 1.89817 1.96618 1.87264 1.92095 1.90278 1.90455 1.89529 2.12574 2.08656 2.07067 2.12818 1.90775 2.24725 2.07776 2.11791 2.08737 2.09917 2.11045 2.07356 2.00703 2.15261 2.12345 2.03332 2.07928 2.17053 2.14120 2.06900 2.07283 2.12809 2.09780 2.05708 2.10764 2.11196 2.06350 2.13979 2.12662 2.01676 2.11006 2.08829 2.08481 2.11211 2.08875 2.08223 1.93975 1.96640 1.86919 1.90970 1.91646 1.85992 2.11262 2.08161 2.08889 2.11097 2.08789 2.08429 1.98351 1.89852 1.89796 1.90308 1.90228 1.87555 1.90868 2.00487 1.89333 1.91007 1.88572 1.85724 2.18749 1.81315 2.28239 1.83385 2.15791 2.29142 -0.23819 -2.37528 1.82560 -3.04840 0.09398 3.04265 0.95945 -1.15688 -0.23871 -2.32191 1.84495 -3.06085 0.05810 0.24216 -2.92207 0.10351 -3.03722 3.09937 -0.04136 -1.90388 0.19033 2.24952 1.19824 -2.99074 -0.93156 -0.02041 3.12713 -3.12206 0.02549 -3.12536 1.00735 -1.03213 1.03986 -1.11062 3.13308 2.92084 -1.20718 0.86801 -1.24979 0.90538 2.98057 0.00354 3.14116 3.12096 -0.00387 -0.01618 -3.14101 -0.00179 3.13741 -0.00046 3.13735 -3.13939 -0.00158 0.27618 2.35543 -1.79354 2.35666 -1.84727 0.28695 -1.73356 0.34569 2.47991 -1.08326 3.12319 1.05577 -3.11387 1.09259 -0.97484 0.96453 -1.11220 3.10356 3.12565 -0.03395 0.00649 3.13008 -3.12431 0.01254 -0.00464 3.13221 3.12513 -0.00466 0.00122 -3.12856 0.00065 3.12230 -3.13630 -0.01466 -3.12883 0.00066 -0.00122 3.12828 0.00138 -3.12023 -3.12649 0.03509 0.68868 -2.47539 -2.46780 0.65131 3.11725 -0.01744 -0.00237 -3.13705 -3.11439 0.04284 0.00562 -3.12034 0.94539 3.12804 -1.11953 -2.21081 -0.02815 2.00746 3.12373 -0.02937 -0.00365 3.12643 -3.12044 0.01175 0.00691 3.13910 -3.13340 -1.00990 1.02772 0.00229 2.12579 -2.11977 0.00148 -3.12856 3.13618 0.00614 -0.00807 -3.14028 3.11795 -0.01426 2.82168 -0.34140 0.61148 -2.55160 -1.40391 1.71620 0.00244 -3.13497 -3.12109 0.02468 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 0.00000 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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-1.11950 -2.21077 -0.02812 2.00750 3.12373 -0.02937 -0.00365 3.12643 -3.12045 0.01174 0.00691 3.13910 -3.13342 -1.00992 1.02771 0.00227 2.12577 -2.11979 0.00148 -3.12856 3.13618 0.00614 -0.00807 -3.14028 3.11795 -0.01426 2.82169 -0.34139 0.61149 -2.55160 -1.40390 1.71621 0.00244 -3.13497 -3.12109 0.02468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000115 0.000028 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -8.568656e-12 6-31G(d,p) (6D, 7F) 56 56 56 1.00e+00 60 F 0.4587583 0.0276580 0.0274814 1 -1506.72134113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 5.58D-14 1.00D-09 XBig12= 3.12D+02 8.32D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 5.58D-14 1.00D-09 XBig12= 5.35D+01 1.75D+00. 168 vectors produced by pass 2 Test12= 5.58D-14 1.00D-09 XBig12= 3.70D-01 5.85D-02. 168 vectors produced by pass 3 Test12= 5.58D-14 1.00D-09 XBig12= 1.73D-03 2.61D-03. 168 vectors produced by pass 4 Test12= 5.58D-14 1.00D-09 XBig12= 3.00D-06 1.18D-04. 122 vectors produced by pass 5 Test12= 5.58D-14 1.00D-09 XBig12= 3.21D-09 3.42D-06. 19 vectors produced by pass 6 Test12= 5.58D-14 1.00D-09 XBig12= 2.87D-12 1.01D-07. 3 vectors produced by pass 7 Test12= 5.58D-14 1.00D-09 XBig12= 2.91D-15 3.66D-09. 1 vectors produced by pass 8 Test12= 5.58D-14 1.00D-09 XBig12= 5.40D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 985 with 171 vectors. Isotropic polarizability for W= 0.000000 368.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.58647 2.59262 2.59318 2.60141 2.60489 2.61485 2.61864 2.62243 2.63111 2.63939 2.64560 2.65283 2.65978 2.66323 2.67528 2.67677 2.69430 2.69862 2.70083 2.70555 2.72446 2.73154 2.73250 2.74841 2.76698 2.77306 2.78771 2.79328 2.80079 2.80779 2.82001 2.82874 2.83203 2.83806 2.84264 2.86388 2.86724 2.86963 2.88055 2.89647 2.90585 2.91405 2.92467 2.92891 2.93879 2.94903 2.95828 2.99285 2.99897 3.05382 3.07002 3.08367 3.11610 3.12410 3.12698 3.15077 3.15474 3.18231 3.19843 3.20451 3.21584 3.22224 3.25323 3.25748 3.26235 3.27524 3.28614 3.31350 3.32953 3.34425 3.36280 3.36970 3.42178 3.42364 3.42540 3.43692 3.45790 3.47070 3.47772 3.50265 3.50357 3.51458 3.52120 3.53043 3.64685 3.74529 3.83727 3.96955 4.02245 4.04870 4.05349 4.09121 4.11763 4.12278 4.12982 4.14215 4.15170 4.15848 4.16588 4.19898 4.21315 4.28611 4.31665 4.37085 4.41171 4.41721 4.42691 4.44110 4.46786 4.54522 4.56123 4.58804 4.63636 4.70098 4.72995 4.80806 4.86816 5.48824 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 F O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.302581 -0.507671 -0.536719 -0.567347 -0.611228 -0.520938 -0.541510 -0.330024 0.007439 -0.258176 0.135644 -0.046086 -0.059997 0.325867 0.803871 -0.167782 -0.140088 0.004807 0.298024 -0.146821 0.065786 0.080755 0.569933 -0.122561 -0.127120 -0.083622 -0.121557 -0.143365 -0.394887 -0.061606 0.337876 0.115150 0.147819 0.162315 0.151856 0.153949 0.137542 0.136719 0.120783 0.292336 0.116616 0.102670 0.104510 0.105787 0.133916 0.100735 0.102061 0.271248 0.124417 0.149935 0.150103 0.147466 0.176811 0.217435 0.366244 0.373264 1.00000 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 31 32 F O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C -0.302581 -0.507671 -0.536719 -0.567347 -0.611228 -0.228602 -0.270262 0.036220 0.007439 0.115088 0.283463 0.268085 0.231494 0.325867 0.803871 -0.031062 -0.019305 0.004807 0.298024 -0.030204 0.065786 0.080755 0.569933 -0.019891 -0.022611 0.156081 -0.020823 -0.041304 0.029568 0.262670 0.337876 0.332585 1.00000 332.321 -39.620 408.302 -91.855 125.450 364.148 412.582 -13.411 446.084 -85.634 105.742 403.522 -0.0031 -0.0007 0.0006 2.5338 3.0728 8.2095 12.3382 16.0568 21.2358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4841 16.0336 21.1423 29.0666 30.0654 35.9336 39.8236 48.4264 55.6943 58.7686 67.7457 82.5672 88.3330 93.6134 120.4564 125.1792 141.8778 161.5807 185.6157 211.9821 232.2222 234.7779 246.9982 270.8393 281.0200 287.7628 301.6516 329.4421 360.9641 363.6548 402.3965 418.1468 420.3241 457.9386 466.2914 474.7027 488.1049 501.7525 519.0463 560.3174 585.5550 606.5675 629.5516 634.1579 643.8322 650.3844 653.5785 661.1169 683.6328 685.4592 707.2474 710.3653 739.5561 743.6151 745.6763 750.6288 754.4741 790.0937 812.1201 822.0927 840.6522 853.2109 857.1248 859.5675 862.9159 869.3770 895.7457 926.9201 958.5364 964.8847 977.3909 978.2128 990.5960 995.6234 1002.1868 1011.1060 1019.5999 1037.3806 1051.5086 1055.4108 1056.7773 1078.5198 1101.7568 1102.1791 1113.0289 1120.3404 1137.7846 1139.4634 1145.2252 1149.8792 1168.4290 1179.5277 1209.7728 1223.4051 1225.1871 1233.6669 1237.4400 1239.4979 1262.8753 1276.3373 1286.3578 1298.8869 1302.9810 1311.0425 1324.7134 1329.6355 1334.1341 1347.3093 1350.1292 1360.4970 1369.3757 1387.8697 1392.4793 1407.4044 1426.6695 1436.9459 1440.3290 1447.9408 1462.6360 1471.8570 1477.1113 1480.0781 1490.9213 1493.2011 1500.7661 1516.1731 1530.6169 1531.1459 1539.2231 1557.9372 1564.7522 1601.9774 1622.8541 1652.8166 1664.0189 1672.7670 1741.8222 1813.3428 2981.7244 2986.6814 3042.2506 3044.4209 3059.0864 3064.1334 3065.7830 3087.9637 3122.8144 3135.6135 3137.8668 3150.7869 3180.3766 3194.9417 3199.8182 3206.3604 3222.1893 3235.4653 3273.1426 3336.6761 3509.4759 3598.5054 3609.9742 3649.3891 7.4456 5.1390 7.8680 4.9064 4.9398 5.3982 3.8465 3.9862 3.1429 1.9978 3.1100 3.5172 3.2125 5.7595 3.5303 4.1941 3.9173 6.8976 4.6199 5.7053 6.7693 5.0471 5.7552 5.2749 3.2251 4.1880 3.5378 4.9874 3.5913 5.8010 5.0819 4.4951 3.1643 2.8045 3.2536 1.3795 4.3555 3.4303 3.9303 5.9606 4.3183 4.1609 2.8863 3.7026 3.6967 3.9136 5.5065 3.7528 4.4879 10.8314 4.9657 4.7004 12.0392 2.4156 1.5396 4.3021 6.2515 1.0920 1.3075 1.4002 2.3846 3.1358 1.2596 1.2989 2.1218 1.3582 4.4528 3.2170 1.3340 1.4582 1.3763 1.3428 1.8083 3.7652 2.9392 1.8964 6.1180 3.0627 2.9113 3.5353 1.7153 2.5327 4.2633 1.6707 2.1198 2.5709 2.1422 2.7697 2.1687 2.2704 2.6150 1.9181 1.1632 1.9574 1.1241 2.0214 2.2621 2.1239 1.6961 1.6187 2.6422 1.3557 1.5783 2.9057 2.0461 1.6330 2.1763 2.6082 1.9209 2.8114 2.6336 1.3169 1.6421 1.2478 1.6923 1.8211 2.0100 2.2300 2.2075 1.0984 1.0454 3.8290 1.0874 1.1530 1.1680 1.0902 2.3741 1.3777 1.8323 2.0081 2.9212 6.6392 7.1332 3.5446 6.0715 6.7159 8.5345 12.3150 1.0682 1.0708 1.0670 1.0932 1.0661 1.0354 1.0903 1.0860 1.0995 1.1001 1.1013 1.1051 1.0883 1.0891 1.0934 1.0896 1.0932 1.0926 1.0916 1.1027 1.0747 1.0818 1.0896 1.0784 0.0005 0.0008 0.0021 0.0024 0.0026 0.0041 0.0036 0.0055 0.0057 0.0041 0.0084 0.0141 0.0148 0.0297 0.0302 0.0387 0.0465 0.1061 0.0938 0.1511 0.2151 0.1639 0.2069 0.2280 0.1501 0.2043 0.1897 0.3189 0.2757 0.4520 0.4848 0.4631 0.3294 0.3465 0.4168 0.1831 0.6114 0.5088 0.6239 1.1026 0.8724 0.9020 0.6740 0.8773 0.9028 0.9754 1.3859 0.9664 1.2358 2.9985 1.4634 1.3975 3.8796 0.7870 0.5044 1.4282 2.0966 0.4016 0.5081 0.5576 0.9929 1.3450 0.5452 0.5655 0.9309 0.6048 2.1050 1.6285 0.7221 0.7999 0.7746 0.7571 1.0455 2.1990 1.7393 1.1423 3.7473 1.9419 1.8966 2.3202 1.1287 1.7358 3.0491 1.1958 1.5473 1.9012 1.6339 2.1188 1.6759 1.7687 2.1035 1.5723 1.0030 1.7261 0.9941 1.8125 2.0409 1.9226 1.5937 1.5536 2.5760 1.3476 1.5788 2.9427 2.1155 1.7010 2.2822 2.7895 2.0630 3.0660 2.9097 1.4945 1.8760 1.4563 2.0294 2.2155 2.4568 2.7546 2.7824 1.4019 1.3439 4.9420 1.4242 1.5146 1.5499 1.4765 3.2771 1.9029 2.5577 2.8716 4.2140 10.0387 11.0686 5.7052 9.9052 11.0719 15.2559 23.8585 5.5956 5.6276 5.8186 5.9699 5.8782 5.7277 6.0377 6.1014 6.3174 6.3727 6.3891 6.4638 6.4855 6.5501 6.5957 6.5999 6.6871 6.7388 6.8903 7.2332 7.7988 8.2533 8.3664 8.4619 3.2286 1.2153 2.7718 3.8724 13.1761 1.6069 0.6448 3.0448 4.7595 7.8819 1.4539 9.8509 8.2406 4.1172 3.6820 0.5744 2.3002 8.2164 1.4801 0.4109 2.6170 1.7039 0.3068 1.1826 1.1659 1.3831 14.1690 5.5959 4.4780 15.3148 2.0248 0.9903 2.4689 12.0686 20.4267 115.9458 4.3912 38.3008 8.1414 7.0676 8.2034 15.5816 5.6681 1.3432 12.0265 9.6953 2.2418 3.4452 13.6522 0.5986 1.9614 0.2907 33.9028 2.0148 6.2883 0.5484 49.3760 287.5892 166.6451 32.9191 14.0409 11.8745 1.1614 1.4883 25.5386 33.6785 6.9781 83.8857 7.0208 21.2849 7.3192 0.6012 13.9314 12.5115 25.7019 7.9653 4.9552 51.2246 7.4424 65.3389 12.1884 27.0443 164.0393 16.7647 5.8327 25.1791 19.5878 146.7358 19.2956 5.7789 90.3204 223.8980 0.6854 288.8799 14.2106 298.7835 109.8947 59.0182 27.7446 87.2421 6.9125 77.7980 10.2152 20.6039 17.6285 7.0123 9.7784 90.1352 3.3805 9.7969 231.5084 30.0140 46.0281 15.9510 215.4452 32.7369 428.3950 22.4763 10.4418 26.7406 8.5366 40.5483 24.5620 15.0848 55.5566 10.9716 20.4735 318.5128 110.7809 337.7743 13.3520 25.7914 25.0506 70.4537 61.8656 136.5253 448.0960 767.4376 87.5681 86.4397 37.7291 45.6410 28.4601 5.7370 6.5490 45.6271 21.8444 5.8714 8.7013 23.2166 24.0593 19.2319 14.3510 12.8980 11.1864 11.4256 15.8774 31.6027 4.5907 457.1342 102.4512 60.5990 0.08 -0.05 0.08 -0.01 -0.04 0.06 0.03 -0.10 0.10 -0.10 0.18 -0.12 0.02 -0.03 0.07 -0.08 0.05 -0.09 0.01 -0.00 -0.02 -0.07 -0.02 -0.13 -0.11 -0.05 -0.17 -0.12 -0.07 -0.16 -0.02 0.02 0.02 -0.00 0.00 0.04 -0.07 0.03 -0.06 0.04 -0.03 0.08 0.01 -0.06 0.08 0.05 -0.04 0.08 0.04 -0.02 0.09 0.07 -0.02 0.08 0.07 -0.04 0.08 0.05 -0.01 0.09 0.08 -0.01 0.08 0.08 0.03 0.05 -0.10 0.12 -0.12 0.09 -0.01 0.06 0.07 0.01 0.08 0.07 0.05 0.02 0.09 0.01 0.05 0.07 0.03 0.07 -0.12 0.13 -0.14 -0.01 0.02 -0.05 -0.05 -0.02 -0.10 -0.08 -0.05 -0.12 0.01 0.08 0.04 0.00 0.03 0.06 -0.01 -0.01 0.02 -0.07 0.08 -0.08 -0.08 -0.03 -0.08 0.05 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