Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 333.25290319999976 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;6;7;8;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.3111,-.6776,.5809;-2.9929,2.1563,.1145;3.4222,1.1183,-.7494;1.7019,2.5677,-.4607;6.7315,-1.8466,.1159;1.3585,.228,-.5431;-4.2232,-.3559,.1121;5.4958,-.0337,.8989;3.6105,-.2984,-.6262;2.2285,-.8799,-.8338;-4.7997,.1574,1.3638;-4.9027,-1.4941,-.518;-.0483,.0817,-.3776;4.1877,-.5998,.75;-2.8398,-.2091,-.0505;-6.2251,.6552,1.1587;-6.3457,-1.1548,-.8777;2.0905,1.4124,-.5602;-.8519,1.2091,-.2082;-.6228,-1.1894,-.3855;-2.23,1.0657,-.0469;-2.0009,-1.3328,-.2239;6.6674,-.7064,.5681;7.8994,.1269,.7986;4.2954,-.6346,-1.4128;2.0777,-1.1627,-1.8819;2.0516,-1.7438,-.1869;-4.2148,.9912,1.7692;-4.7705,-.6312,2.1275;-4.8634,-2.3702,.142;-4.4013,-1.7683,-1.4553;4.2473,-1.6816,.9115;3.5688,-.1641,1.542;-6.6251,1.0391,2.1024;-6.2517,1.4723,.4297;-6.3807,-.3328,-1.6011;-6.827,-2.0221,-1.3409;-.4731,2.2218,-.1909;-.0393,-2.0944,-.5189;-2.4103,-2.3404,-.2202;5.56,.9179,1.2492;8.7849,-.5145,.7861;7.9841,.8757,.0066;7.8453,.6279,1.7694; g16 Output=mol.log NProcShared=52 Mem=64Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 remark line goes here 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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 22 23 24 24 24 16 17 21 9 18 18 23 10 13 18 11 12 15 14 23 41 10 14 25 26 27 16 28 29 17 30 31 19 20 32 33 21 22 34 35 36 37 21 38 22 39 40 24 42 43 44 1.8137 1.8131 1.3407 1.4345 1.3769 1.223 1.2283 1.4383 1.424 1.3925 1.4706 1.4677 1.4006 1.4331 1.3909 1.0161 1.5137 1.5225 1.0958 1.096 1.0937 1.5237 1.0962 1.0982 1.5254 1.0976 1.0978 1.3948 1.3949 1.0954 1.0955 1.4131 1.413 1.0945 1.0954 1.0955 1.0947 1.3949 1.0814 1.3949 1.085 1.0876 1.5051 1.0935 1.0932 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 9 10 10 13 11 11 12 14 14 23 3 3 3 10 10 14 6 6 6 9 9 26 7 7 7 16 16 28 7 7 7 17 17 30 6 6 19 8 8 8 9 9 32 7 7 21 1 1 1 11 11 34 1 1 1 12 12 36 3 3 4 13 13 21 13 13 22 2 2 15 15 15 20 5 5 8 23 23 23 42 42 43 1 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 17 18 13 18 18 12 15 15 23 41 41 10 14 25 14 25 25 9 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 19 20 20 9 32 33 32 33 33 21 22 22 11 34 35 34 35 35 12 36 37 36 37 37 4 6 6 21 38 38 22 39 39 15 19 19 20 40 40 8 24 24 42 43 44 43 44 44 97.5201 109.0335 122.8127 109.5555 127.4553 117.0389 116.707 119.2552 123.5802 117.6102 118.7987 104.3463 108.8394 108.8682 113.2077 110.7523 110.5581 103.2159 107.9868 113.0202 110.8489 111.7166 109.8506 111.4814 111.7834 109.3203 107.4832 110.6766 105.9521 111.512 110.1372 110.4133 110.6845 106.6364 107.3188 120.0157 119.9884 119.996 111.2089 108.9734 106.4661 110.4508 111.1357 108.477 121.3632 121.1511 117.4857 111.2812 108.2761 108.7601 109.9023 110.8558 107.6566 111.873 108.4648 108.3498 110.6604 109.8442 107.5178 121.3524 109.1749 129.4563 120.0097 123.8541 116.1361 119.9934 122.6328 117.3731 119.2471 119.5033 121.2496 121.2656 120.8549 117.8731 125.4846 121.8444 112.6622 109.6554 109.3714 110.4281 109.3143 108.595 109.457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 16 18 18 18 9 9 13 13 13 18 18 18 10 10 18 18 10 10 13 13 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 23 23 23 41 41 41 14 14 41 41 3 3 3 14 14 14 25 25 25 3 3 3 10 10 10 25 25 25 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 6 6 20 20 6 6 19 19 7 7 22 22 7 7 21 21 13 13 38 38 13 13 39 39 5 5 5 8 8 8 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 23 23 23 23 23 23 16 16 16 17 17 17 9 9 9 18 18 10 10 10 10 10 10 13 13 13 13 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 14 14 14 14 14 14 23 23 23 23 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 11 34 35 12 36 37 10 14 25 4 6 9 26 27 9 26 27 19 20 19 20 3 4 3 4 16 28 29 16 28 29 17 30 31 17 30 31 21 22 21 22 9 32 33 9 32 33 5 24 5 24 6 26 27 6 26 27 6 26 27 8 32 33 8 32 33 8 32 33 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 21 38 21 38 22 39 22 39 2 19 2 19 20 40 20 40 2 15 2 15 15 40 15 40 42 43 44 42 43 44 -55.4945 -176.3833 66.9039 55.0647 -67.2713 176.2995 19.5631 -101.5706 137.8515 171.3082 -10.0362 -168.4459 74.1272 -47.5986 16.0564 -101.3705 136.9037 -174.6275 5.3443 0.0257 179.9975 -4.5231 173.99 -179.7558 -1.2427 -60.828 178.844 61.8601 148.6005 28.2725 -88.7113 59.9878 -63.3051 178.3498 -150.2168 86.4904 -31.8548 -59.9659 120.0042 150.141 -29.889 -90.0009 31.9867 148.8 88.7877 -149.2246 -32.4114 -0.0015 178.9333 -178.7766 0.1582 -21.1861 94.2092 -142.916 96.9986 -147.6062 -24.7314 -138.1784 -22.7831 100.0916 -64.6182 174.2561 53.8054 179.8414 58.7157 -61.7351 54.9133 -66.2124 173.3368 60.5867 -179.4834 -60.5937 -176.5886 -56.6587 62.231 -61.3205 58.6094 177.4991 -59.3932 61.6796 -179.7601 63.5877 -175.3395 -56.7792 -179.9943 -58.9215 59.6389 179.9615 -0.107 -0.0103 179.9212 -179.9756 -0.2844 -0.0038 179.6874 -0.0556 179.9594 179.9734 -0.0117 -179.9737 -0.9147 -0.0026 179.0564 -179.9668 0.0183 0.0967 -179.9183 0.0103 -179.0758 -179.6969 1.2169 -16.1396 103.7196 -135.7671 164.8815 -75.2593 45.254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 45 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00071 0.00087 0.00313 0.00378 0.00446 0.00507 0.00622 0.00757 0.00861 0.01429 0.01515 0.01649 0.01885 0.01963 0.01991 0.02046 0.02060 0.02145 0.02156 0.02177 0.02240 0.02959 0.03236 0.03995 0.04176 0.04368 0.04486 0.04603 0.04874 0.04995 0.05067 0.05513 0.05653 0.05684 0.05952 0.06192 0.06257 0.06303 0.06626 0.07198 0.07985 0.08305 0.08860 0.09148 0.09332 0.09369 0.09465 0.09684 0.10721 0.11407 0.11491 0.13133 0.13388 0.15237 0.15513 0.15629 0.15845 0.15991 0.16039 0.16049 0.16323 0.16513 0.17439 0.19969 0.20713 0.21398 0.22209 0.22387 0.22658 0.23437 0.24000 0.24336 0.24596 0.24642 0.24919 0.25029 0.25547 0.26117 0.28645 0.29002 0.29810 0.29992 0.30237 0.31729 0.32534 0.33271 0.33909 0.33939 0.33978 0.34070 0.34171 0.34180 0.34192 0.34211 0.34273 0.34279 0.34298 0.34335 0.34380 0.34447 0.34482 0.34741 0.35149 0.35293 0.35683 0.36757 0.37376 0.38607 0.40281 0.40548 0.41378 0.42277 0.43576 0.44789 0.45273 0.45330 0.45848 0.46315 0.46657 0.47058 0.49379 0.54599 0.58548 0.91719 0.94607 -4.12365265e-13 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 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 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 3.46923 3.46871 2.56744 2.74139 2.57490 2.29731 2.32940 2.76255 2.67162 2.60203 2.78899 2.76899 2.67295 2.73762 2.57575 1.90763 2.91026 2.88743 2.06250 2.06863 2.06783 2.88391 2.06101 2.08355 2.88816 2.08519 2.06794 2.65682 2.64721 2.06423 2.07257 2.65881 2.64988 2.06505 2.06748 2.06723 2.06492 2.61030 2.04074 2.63815 2.04625 2.04739 2.86742 2.06612 2.06654 2.06361 1.68645 1.93313 2.13317 1.94341 2.20107 1.98001 2.00745 2.02808 2.14569 2.05535 2.08102 1.82284 1.90501 1.86632 1.97973 1.95943 1.92375 1.78422 1.93971 1.93628 1.95543 1.95256 1.89478 1.95614 1.89032 1.92959 1.88844 1.91410 1.88319 1.94851 1.95576 1.88611 1.90836 1.88201 1.88024 2.12572 2.08950 2.06784 1.96085 1.87248 1.92349 1.90590 1.90686 1.89283 2.09701 2.17441 2.01082 1.96031 1.85663 1.90513 1.92148 1.92270 1.89552 1.96735 1.90275 1.85627 1.92192 1.91880 1.89445 2.12398 1.90888 2.25032 2.07932 2.11788 2.08549 2.10698 2.10989 2.06627 2.06703 2.04761 2.16853 2.13244 2.08806 2.06268 2.14106 2.12562 2.01649 1.89852 1.89830 1.98331 1.87553 1.90322 1.90203 -0.90431 -3.00761 1.23339 0.90919 -1.23058 3.01308 0.20501 -1.91742 2.28493 3.05356 -0.08933 -3.05495 1.13913 -0.97081 0.19307 -1.89604 2.27721 3.04319 -0.08110 -0.22118 2.93772 -0.07585 3.06432 -3.10597 0.03420 -1.12899 3.07220 1.01231 2.75996 0.67796 -1.38192 1.12493 -1.02250 -3.09143 -2.77327 1.36249 -0.70644 -1.11687 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3.46871 2.56744 2.74140 2.57490 2.29731 2.32940 2.76255 2.67162 2.60203 2.78899 2.76899 2.67295 2.73762 2.57575 1.90763 2.91026 2.88743 2.06250 2.06863 2.06783 2.88391 2.06101 2.08355 2.88816 2.08519 2.06794 2.65682 2.64721 2.06423 2.07257 2.65881 2.64988 2.06505 2.06748 2.06723 2.06492 2.61030 2.04074 2.63815 2.04625 2.04739 2.86742 2.06612 2.06654 2.06361 1.68645 1.93313 2.13317 1.94341 2.20107 1.98001 2.00745 2.02808 2.14569 2.05535 2.08102 1.82284 1.90501 1.86632 1.97973 1.95943 1.92376 1.78422 1.93971 1.93628 1.95543 1.95256 1.89478 1.95614 1.89032 1.92959 1.88844 1.91410 1.88319 1.94851 1.95576 1.88611 1.90836 1.88201 1.88024 2.12572 2.08950 2.06784 1.96085 1.87248 1.92349 1.90590 1.90686 1.89282 2.09701 2.17441 2.01082 1.96031 1.85663 1.90513 1.92148 1.92270 1.89552 1.96735 1.90275 1.85627 1.92192 1.91880 1.89445 2.12398 1.90888 2.25032 2.07932 2.11788 2.08549 2.10698 2.10989 2.06627 2.06703 2.04761 2.16853 2.13244 2.08806 2.06268 2.14106 2.12562 2.01649 1.89852 1.89830 1.98331 1.87553 1.90322 1.90203 -0.90431 -3.00761 1.23339 0.90919 -1.23058 3.01308 0.20502 -1.91740 2.28494 3.05356 -0.08934 -3.05495 1.13913 -0.97080 0.19308 -1.89603 2.27722 3.04318 -0.08111 -0.22119 2.93770 -0.07585 3.06432 -3.10597 0.03420 -1.12899 3.07220 1.01231 2.75996 0.67796 -1.38192 1.12493 -1.02250 -3.09143 -2.77327 1.36249 -0.70644 -1.11687 2.07357 2.79313 -0.29962 -1.96064 0.13413 2.19165 1.12973 -3.05869 -1.00116 -0.02718 3.11980 -3.11683 0.03015 -0.23037 1.84768 -2.30305 1.84195 -2.36318 -0.23072 -2.24612 -0.16807 1.96439 -1.02383 -3.09909 1.11647 -3.04821 1.15971 -0.90791 1.02099 -1.05427 -3.12189 1.07250 3.13792 -1.05523 -3.12759 -1.06217 1.02786 -1.07756 0.98786 3.07789 -1.07709 1.05189 3.13843 1.09709 -3.05711 -0.97057 3.13682 -1.01738 1.06915 -3.14103 0.03491 -0.01653 -3.12378 3.11705 -0.01435 -0.00781 -3.13922 0.02797 -3.11799 3.12512 -0.02083 3.08985 -0.05485 -0.00507 3.13343 -3.11386 0.03205 -0.00596 3.13995 0.01904 -3.11950 -3.13249 0.01216 -0.99521 1.04258 -3.11875 2.14105 -2.10435 0.01751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000158 0.000029 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.273354e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 22 23 24 24 24 16 17 21 9 18 18 23 10 13 18 11 12 15 14 23 41 10 14 25 26 27 16 28 29 17 30 31 19 20 32 33 21 22 34 35 36 37 21 38 22 39 40 24 42 43 44 1.8358 1.8356 1.3586 1.4507 1.3626 1.2157 1.2327 1.4619 1.4138 1.3769 1.4759 1.4653 1.4145 1.4487 1.363 1.0095 1.54 1.528 1.0914 1.0947 1.0942 1.5261 1.0906 1.1026 1.5283 1.1034 1.0943 1.4059 1.4008 1.0923 1.0968 1.407 1.4023 1.0928 1.0941 1.0939 1.0927 1.3813 1.0799 1.3961 1.0828 1.0834 1.5174 1.0933 1.0936 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 9 10 10 13 11 11 12 14 14 23 3 3 3 10 10 14 6 6 6 9 9 26 7 7 7 16 16 28 7 7 7 17 17 30 6 6 19 8 8 8 9 9 32 7 7 21 1 1 1 11 11 34 1 1 1 12 12 36 3 3 4 13 13 21 13 13 22 2 2 15 15 15 20 5 5 8 23 23 23 42 42 43 1 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 17 18 13 18 18 12 15 15 23 41 41 10 14 25 14 25 25 9 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 19 20 20 9 32 33 32 33 33 21 22 22 11 34 35 34 35 35 12 36 37 36 37 37 4 6 6 21 38 38 22 39 39 15 19 19 20 40 40 8 24 24 42 43 44 43 44 44 96.6266 110.7604 122.2218 111.3492 126.1122 113.4462 115.0186 116.2005 122.9391 117.763 119.2339 104.4411 109.1491 106.9321 113.43 112.2669 110.223 102.2283 111.1369 110.9407 112.038 111.8732 108.5631 112.0783 108.3074 110.5575 108.1999 109.67 107.8989 111.6412 112.0569 108.0662 109.3411 107.8311 107.7299 121.7949 119.7196 118.4782 112.3483 107.285 110.2076 109.2001 109.2551 108.4509 120.1501 124.5845 115.2117 112.3173 106.3772 109.1561 110.0926 110.1623 108.6054 112.7207 109.0196 106.3564 110.1178 109.9392 108.544 121.695 109.3708 128.9341 119.136 121.3455 119.4896 120.7212 120.8877 118.3885 118.4324 117.3195 124.2477 122.1798 119.6369 118.183 122.6737 121.789 115.5366 108.7774 108.7646 113.6351 107.4598 109.0465 108.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 16 16 16 18 18 18 9 9 13 13 13 18 18 18 10 10 18 18 10 10 13 13 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 23 23 23 41 41 41 14 14 41 41 3 3 3 14 14 14 25 25 25 3 3 3 10 10 10 25 25 25 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 6 6 20 20 6 6 19 19 7 7 22 22 7 7 21 21 13 13 38 38 13 13 39 39 5 5 5 8 8 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 23 23 23 23 23 16 16 16 17 17 17 9 9 9 18 18 10 10 10 10 10 10 13 13 13 13 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 14 14 14 14 14 14 23 23 23 23 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 11 34 35 12 36 37 10 14 25 4 6 9 26 27 9 26 27 19 20 19 20 3 4 3 4 16 28 29 16 28 29 17 30 31 17 30 31 21 22 21 22 9 32 33 9 32 33 5 24 5 24 6 26 27 6 26 27 6 26 27 8 32 33 8 32 33 8 32 33 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 21 38 21 38 22 39 22 39 2 19 2 19 20 40 20 40 2 15 2 15 15 40 15 40 42 43 44 42 43 -51.813 -172.3233 70.6683 52.0927 -70.5068 172.6368 11.7461 -109.8598 130.9168 174.9564 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.25290319999976 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2.84733 2.86202 2.86474 2.87947 2.89441 2.89938 2.91039 2.91747 2.93536 2.95285 2.98273 2.99961 3.01250 3.07089 3.08685 3.12422 3.12539 3.16961 3.20454 3.20701 3.22350 3.23283 3.25664 3.27079 3.28331 3.29069 3.31585 3.33408 3.34939 3.42332 3.42413 3.43926 3.44325 3.45586 3.46033 3.47973 3.49878 3.50319 3.51183 3.53337 3.76185 3.95457 4.03489 4.04945 4.08361 4.12633 4.13129 4.15126 4.15891 4.25672 4.28647 4.33196 4.36212 4.37399 4.41096 4.41404 4.48429 4.57266 4.58144 4.60584 4.64653 4.67587 4.73094 4.83065 5.59650 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 S F O O O N N N 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 0.021750 -0.305583 -0.506096 -0.540559 -0.567943 -0.602161 -0.510958 -0.519496 0.122776 -0.050440 -0.046117 -0.032988 0.318431 -0.049658 0.231213 -0.333938 -0.339292 0.796501 -0.172085 -0.153182 0.319659 -0.153463 0.568959 -0.394784 0.146533 0.156185 0.154683 0.132132 0.106593 0.108192 0.129989 0.152349 0.134487 0.150217 0.146325 0.146944 0.150561 0.135115 0.117578 0.117617 0.290688 0.149268 0.149953 0.124045 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4664 -2.9180 -0.3374 3.2831 -169.1639 -158.8992 -140.6049 17.7597 4.6716 11.8539 -12.9412 -2.6766 15.6177 17.7597 4.6716 11.8539 372.1692 8.4141 -28.5288 -12.2389 198.2594 -41.0628 49.1759 12.6145 -16.1304 -0.2611 -22119.7003 -1354.6984 -593.8430 918.2617 348.0698 -60.7586 28.8731 -21.1495 -5.3771 -3871.7961 -3219.4636 -313.2375 341.7719 27.9115 -70.5092 0 -1509.7813735 4.82E-9 4.406E-7 -9.621448,-1.9899605,11.6114084,13.2039378,3.4732387,8.8130954 C01 [X(C16H20F1N3O3S1)] 0.576917 -1.1480331 -0.132755 0.000000098 -0.000000157 0.000001060 -0.000000007 -0.000000106 -0.000000108 -0.000000175 -0.000000010 -0.000000704 -0.000000152 -0.000000013 -0.000000790 0.000000111 0.000000314 -0.000000553 -0.000000017 -0.000000026 -0.000000279 0.000000014 -0.000000168 0.000000540 0.000000099 0.000000300 -0.000000819 -0.000000015 -0.000000082 -0.000000426 -0.000000149 -0.000000041 -0.000000113 0.000000140 0.000000101 0.000000578 -0.000000027 -0.000000278 0.000000884 -0.000000015 -0.000000082 -0.000000047 0.000000151 0.000000295 -0.000000471 -0.000000081 -0.000000217 0.000000362 0.000000136 -0.000000037 0.000000657 -0.000000128 -0.000000426 0.000001054 -0.000000217 -0.000000192 -0.000000565 -0.000000097 -0.000000058 -0.000000179 -0.000000042 -0.000000146 0.000000271 -0.000000079 0.000000022 0.000000065 -0.000000019 -0.000000159 0.000000466 0.000000049 0.000000504 -0.000000775 0.000000039 0.000000417 -0.000001148 -0.000000201 -0.000000155 -0.000000460 -0.000000177 -0.000000289 -0.000000025 0.000000054 0.000000074 0.000000013 0.000000166 0.000000167 0.000000313 0.000000268 0.000000211 0.000000720 0.000000063 -0.000000197 0.000001050 -0.000000161 -0.000000488 0.000000859 0.000000102 0.000000292 -0.000000288 0.000000190 0.000000404 -0.000000446 0.000000241 0.000000207 0.000000668 0.000000008 -0.000000115 0.000000499 -0.000000220 -0.000000571 0.000000853 -0.000000118 -0.000000526 0.000001243 -0.000000089 -0.000000019 -0.000000429 -0.000000050 -0.000000175 0.000000363 -0.000000021 -0.000000211 0.000000731 0.000000080 0.000000310 -0.000000980 0.000000216 0.000000628 -0.000001146 -0.000000021 0.000000267 -0.000001174 0.000000053 0.000000431 -0.000001320 333.25290319999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;6;7;8;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.4071,-.7577,.6076;-2.9641,2.1744,.3491;3.3879,1.0725,-.7132;1.6785,2.524,-.4984;6.8906,-1.8899,.6323;1.3391,.2084,-.4834;-4.3088,-.2169,.008;5.6156,-.0058,.758;3.6012,-.3602,-.6325;2.1859,-.9636,-.6995;-4.856,.1323,1.3334;-4.9531,-1.3843,-.5997;-.066,.1109,-.3612;4.3391,-.6847,.6656;-2.899,-.1596,-.0911;-6.316,.5695,1.2542;-6.4279,-1.1204,-.902;2.0685,1.374,-.5556;-.8605,1.2249,-.0381;-.6948,-1.1274,-.5444;-2.2287,1.0672,.068;-2.0776,-1.2534,-.4;6.809,-.6631,.7202;8.043,.2163,.8011;4.2112,-.6398,-1.4933;1.9815,-1.4245,-1.6711;2.0244,-1.7122,.0821;-4.2736,.9613,1.737;-4.7607,-.7186,2.0281;-4.8652,-2.283,.0344;-4.4491,-1.5948,-1.5479;4.5386,-1.7579,.7068;3.7047,-.4165,1.519;-6.6887,.8163,2.2514;-6.4107,1.4541,.6174;-6.525,-.2834,-1.5996;-6.8793,-2.0057,-1.3563;-.4262,2.2043,.0973;-.1204,-2.0113,-.792;-2.5185,-2.2344,-.5305;5.6094,1.0024,.8089;8.645,-.0999,1.6572;8.645,.0613,-.0986;7.8167,1.2802,.8981; Gaussian 16 GINC-MILES GMALLOCI remark line goes here 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 0 333.25290319999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;6;7;8;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.4071,-.7577,.6076;-2.9641,2.1744,.3491;3.3879,1.0725,-.7132;1.6785,2.524,-.4984;6.8906,-1.8899,.6323;1.3391,.2084,-.4834;-4.3088,-.2169,.008;5.6156,-.0058,.758;3.6012,-.3602,-.6325;2.1859,-.9636,-.6995;-4.856,.1323,1.3334;-4.9531,-1.3843,-.5997;-.066,.1109,-.3612;4.3391,-.6847,.6656;-2.899,-.1596,-.0911;-6.316,.5695,1.2542;-6.4279,-1.1204,-.902;2.0685,1.374,-.5556;-.8605,1.2249,-.0381;-.6948,-1.1274,-.5444;-2.2287,1.0672,.068;-2.0776,-1.2534,-.4;6.809,-.6631,.7202;8.043,.2163,.8011;4.2112,-.6398,-1.4933;1.9815,-1.4245,-1.6711;2.0244,-1.7122,.0821;-4.2736,.9613,1.737;-4.7607,-.7186,2.0281;-4.8652,-2.283,.0344;-4.4491,-1.5948,-1.5479;4.5386,-1.7579,.7068;3.7047,-.4165,1.519;-6.6887,.8163,2.2514;-6.4107,1.4541,.6174;-6.525,-.2834,-1.5996;-6.8793,-2.0057,-1.3563;-.4262,2.2043,.0973;-.1204,-2.0113,-.792;-2.5185,-2.2344,-.5305;5.6094,1.0024,.8089;8.645,-.0999,1.6572;8.645,.0614,-.0986;7.8167,1.2802,.8981; remark line goes here 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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 22 23 24 24 24 16 17 21 9 18 18 23 10 13 18 11 12 15 14 23 41 10 14 25 26 27 16 28 29 17 30 31 19 20 32 33 21 22 34 35 36 37 21 38 22 39 40 24 42 43 44 1.8358 1.8356 1.3586 1.4507 1.3626 1.2157 1.2327 1.4619 1.4138 1.3769 1.4759 1.4653 1.4145 1.4487 1.363 1.0095 1.54 1.528 1.0914 1.0947 1.0942 1.5261 1.0906 1.1026 1.5283 1.1034 1.0943 1.4059 1.4008 1.0923 1.0968 1.407 1.4023 1.0928 1.0941 1.0939 1.0927 1.3813 1.0799 1.3961 1.0828 1.0834 1.5174 1.0933 1.0936 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 9 10 10 13 11 11 12 14 14 23 3 3 3 10 10 14 6 6 6 9 9 26 7 7 7 16 16 28 7 7 7 17 17 30 6 6 19 8 8 8 9 9 32 7 7 21 1 1 1 11 11 34 1 1 1 12 12 36 3 3 4 13 13 21 13 13 22 2 2 15 15 15 20 5 5 8 23 23 23 42 42 43 1 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 17 18 13 18 18 12 15 15 23 41 41 10 14 25 14 25 25 9 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 19 20 20 9 32 33 32 33 33 21 22 22 11 34 35 34 35 35 12 36 37 36 37 37 4 6 6 21 38 38 22 39 39 15 19 19 20 40 40 8 24 24 42 43 44 43 44 44 96.6266 110.7604 122.2218 111.3492 126.1122 113.4462 115.0186 116.2005 122.9391 117.763 119.2339 104.4411 109.1491 106.9321 113.43 112.2669 110.223 102.2283 111.1369 110.9407 112.038 111.8732 108.5631 112.0783 108.3074 110.5575 108.1999 109.67 107.8989 111.6412 112.0569 108.0662 109.3411 107.8311 107.7299 121.7949 119.7196 118.4782 112.3483 107.285 110.2076 109.2001 109.2551 108.4509 120.1501 124.5845 115.2117 112.3173 106.3772 109.1561 110.0926 110.1623 108.6054 112.7207 109.0196 106.3564 110.1178 109.9392 108.544 121.695 109.3708 128.9341 119.136 121.3455 119.4896 120.7212 120.8877 118.3885 118.4324 117.3195 124.2477 122.1798 119.6369 118.183 122.6737 121.789 115.5366 108.7774 108.7646 113.6351 107.4598 109.0465 108.9784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 16 16 16 18 18 18 9 9 13 13 13 18 18 18 10 10 18 18 10 10 13 13 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 23 23 23 41 41 41 14 14 41 41 3 3 3 14 14 14 25 25 25 3 3 3 10 10 10 25 25 25 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 6 6 20 20 6 6 19 19 7 7 22 22 7 7 21 21 13 13 38 38 13 13 39 39 5 5 5 8 8 8 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 23 23 23 23 23 23 16 16 16 17 17 17 9 9 9 18 18 10 10 10 10 10 10 13 13 13 13 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 14 14 14 14 14 14 23 23 23 23 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 11 34 35 12 36 37 10 14 25 4 6 9 26 27 9 26 27 19 20 19 20 3 4 3 4 16 28 29 16 28 29 17 30 31 17 30 31 21 22 21 22 9 32 33 9 32 33 5 24 5 24 6 26 27 6 26 27 6 26 27 8 32 33 8 32 33 8 32 33 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 21 38 21 38 22 39 22 39 2 19 2 19 20 40 20 40 2 15 2 15 15 40 15 40 42 43 44 42 43 44 -51.813 -172.3233 70.6683 52.0927 -70.5068 172.6368 11.7461 -109.8598 130.9168 174.9564 -5.1183 -175.0359 65.2671 -55.6232 11.0619 -108.6351 130.4746 174.362 -4.6467 -12.6724 168.3188 -4.3456 175.5727 -177.9589 1.9595 -64.6866 176.024 58.0011 158.1339 38.8445 -79.1784 64.4538 -58.5848 -177.1257 -158.8966 78.0648 -40.4761 -63.9917 118.8067 160.0348 -17.1668 -112.3348 7.6866 125.5743 64.7299 -175.2488 -57.3611 -1.5574 178.7513 -178.5809 1.7279 -13.1986 105.8652 -131.954 105.5371 -135.3992 -13.2184 -128.6926 -9.6288 112.5519 -58.6611 -177.565 63.969 -174.6499 66.4462 -52.0197 58.4984 -60.4055 -178.8714 61.4498 179.7895 -60.4605 -179.1976 -60.858 58.8921 -61.7396 56.6001 176.3501 -61.7127 60.269 179.8188 62.8587 -175.1596 -55.6098 179.7265 -58.2918 61.258 -179.9679 1.9998 -0.9472 -178.9795 178.5939 -0.8223 -0.4476 -179.8639 1.6025 -178.6474 179.0562 -1.1937 177.0351 -3.1424 -0.2904 179.5321 -178.4109 1.8365 -0.3415 179.9059 1.091 -178.734 -179.4785 0.6966 -57.0201 59.7364 -178.69 122.6741 -120.5693 1.0042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00074 0.00089 0.00285 0.00396 0.00450 0.00486 0.00497 0.00610 0.00695 0.01107 0.01149 0.01276 0.01667 0.01737 0.01807 0.01810 0.02069 0.02195 0.02432 0.02561 0.02628 0.02670 0.03531 0.03642 0.03951 0.04096 0.04124 0.04143 0.04293 0.04364 0.04436 0.04496 0.04705 0.04843 0.05341 0.05389 0.05758 0.05826 0.05994 0.06168 0.06767 0.07505 0.07886 0.07959 0.08418 0.08609 0.08870 0.08959 0.09341 0.09491 0.10114 0.10685 0.11385 0.11844 0.11959 0.12207 0.12275 0.12576 0.13478 0.13883 0.14310 0.14641 0.17276 0.18135 0.18547 0.18753 0.18861 0.19160 0.19419 0.19746 0.20200 0.20475 0.21242 0.22271 0.22496 0.22994 0.23367 0.23766 0.24075 0.25020 0.25269 0.25891 0.27463 0.28266 0.28793 0.29190 0.30155 0.32016 0.32783 0.32848 0.33177 0.33404 0.33605 0.33816 0.33843 0.34048 0.34159 0.34226 0.34250 0.34432 0.34474 0.34564 0.34645 0.34764 0.34932 0.34997 0.35497 0.35882 0.36832 0.37000 0.37391 0.37703 0.38495 0.39071 0.41305 0.43900 0.45883 0.46477 0.47468 0.47880 0.48416 0.51941 0.56210 0.79820 0.84349 Angle between quadratic step and forces= 84.07 degrees. 1 2 0.00001354 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 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 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 3.46923 3.46871 2.56744 2.74139 2.57490 2.29731 2.32940 2.76255 2.67162 2.60203 2.78899 2.76899 2.67295 2.73762 2.57575 1.90763 2.91026 2.88743 2.06250 2.06863 2.06783 2.88391 2.06101 2.08355 2.88816 2.08519 2.06794 2.65682 2.64721 2.06423 2.07257 2.65881 2.64988 2.06505 2.06748 2.06723 2.06492 2.61030 2.04074 2.63815 2.04625 2.04739 2.86742 2.06612 2.06654 2.06361 1.68645 1.93313 2.13317 1.94341 2.20107 1.98001 2.00745 2.02808 2.14569 2.05535 2.08102 1.82284 1.90501 1.86632 1.97973 1.95943 1.92375 1.78422 1.93971 1.93628 1.95543 1.95256 1.89478 1.95614 1.89032 1.92959 1.88844 1.91410 1.88319 1.94851 1.95576 1.88611 1.90836 1.88201 1.88024 2.12572 2.08950 2.06784 1.96085 1.87248 1.92349 1.90590 1.90686 1.89283 2.09701 2.17441 2.01082 1.96031 1.85663 1.90513 1.92148 1.92270 1.89552 1.96735 1.90275 1.85627 1.92192 1.91880 1.89445 2.12398 1.90888 2.25032 2.07932 2.11788 2.08549 2.10698 2.10989 2.06627 2.06703 2.04761 2.16853 2.13244 2.08806 2.06268 2.14106 2.12562 2.01649 1.89852 1.89830 1.98331 1.87553 1.90322 1.90203 -0.90431 -3.00761 1.23339 0.90919 -1.23058 3.01308 0.20501 -1.91742 2.28493 3.05356 -0.08933 -3.05495 1.13913 -0.97081 0.19307 -1.89604 2.27721 3.04319 -0.08110 -0.22118 2.93772 -0.07585 3.06432 -3.10597 0.03420 -1.12899 3.07220 1.01231 2.75996 0.67796 -1.38192 1.12493 -1.02250 -3.09143 -2.77327 1.36249 -0.70644 -1.11687 2.07357 2.79313 -0.29962 -1.96061 0.13416 2.19168 1.12975 -3.05867 -1.00114 -0.02718 3.11980 -3.11682 0.03016 -0.23036 1.84770 -2.30303 1.84197 -2.36316 -0.23070 -2.24611 -0.16806 1.96440 -1.02383 -3.09909 1.11647 -3.04822 1.15970 -0.90792 1.02099 -1.05427 -3.12190 1.07250 3.13792 -1.05523 -3.12759 -1.06217 1.02786 -1.07756 0.98786 3.07789 -1.07709 1.05189 3.13843 1.09709 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1.82284 1.90501 1.86632 1.97973 1.95943 1.92375 1.78422 1.93971 1.93628 1.95543 1.95256 1.89478 1.95614 1.89032 1.92959 1.88844 1.91410 1.88319 1.94851 1.95576 1.88611 1.90836 1.88201 1.88024 2.12572 2.08950 2.06784 1.96085 1.87248 1.92349 1.90590 1.90686 1.89282 2.09701 2.17441 2.01082 1.96031 1.85663 1.90513 1.92148 1.92270 1.89552 1.96735 1.90275 1.85627 1.92192 1.91880 1.89445 2.12398 1.90888 2.25032 2.07932 2.11788 2.08549 2.10698 2.10989 2.06627 2.06703 2.04761 2.16853 2.13244 2.08806 2.06268 2.14106 2.12562 2.01649 1.89852 1.89830 1.98331 1.87553 1.90322 1.90203 -0.90431 -3.00761 1.23339 0.90919 -1.23058 3.01308 0.20501 -1.91741 2.28494 3.05356 -0.08933 -3.05495 1.13913 -0.97080 0.19307 -1.89603 2.27722 3.04319 -0.08110 -0.22118 2.93771 -0.07585 3.06432 -3.10597 0.03420 -1.12899 3.07220 1.01231 2.75996 0.67796 -1.38192 1.12493 -1.02250 -3.09143 -2.77327 1.36249 -0.70644 -1.11687 2.07357 2.79313 -0.29962 -1.96062 0.13414 2.19167 1.12974 -3.05868 -1.00115 -0.02718 3.11980 -3.11683 0.03016 -0.23037 1.84769 -2.30304 1.84196 -2.36317 -0.23071 -2.24612 -0.16806 1.96439 -1.02383 -3.09909 1.11647 -3.04821 1.15971 -0.90791 1.02099 -1.05427 -3.12189 1.07250 3.13792 -1.05523 -3.12759 -1.06217 1.02786 -1.07756 0.98786 3.07789 -1.07709 1.05189 3.13843 1.09709 -3.05711 -0.97057 3.13682 -1.01738 1.06915 -3.14103 0.03490 -0.01653 -3.12378 3.11705 -0.01435 -0.00781 -3.13922 0.02797 -3.11799 3.12512 -0.02083 3.08985 -0.05485 -0.00507 3.13343 -3.11386 0.03205 -0.00596 3.13995 0.01904 -3.11950 -3.13249 0.01216 -0.99519 1.04259 -3.11873 2.14106 -2.10433 0.01752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000075 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.671544e-12 6-31G(d,p) (6D, 7F) 44 44 44 1.00e+00 60 F 0.000000 5.329657 0.000000 11.028467 6.533782 0.000000 9.723280 4.732233 2.252802 0.000000 14.342521 10.663639 4.780685 6.922917 0.000000 8.866799 4.803712 2.235429 2.340451 6.038776 0.000000 3.201829 2.764644 7.837209 6.604327 11.340859 5.685150 0.000000 13.045255 8.861732 2.879176 4.845478 2.278465 4.458165 9.954892 0.000000 11.085081 7.105642 1.450684 3.468883 3.841863 2.337205 7.937160 2.473197 0.000000 9.683824 6.121128 2.364428 3.530014 4.976591 1.461879 6.575599 3.847670 1.540042 0.000000 2.797689 2.952764 8.546070 7.195583 11.940029 6.456495 1.475870 10.488300 8.696657 7.410934 0.000000 2.805750 4.185782 8.696037 7.698277 11.918362 6.491673 1.465286 10.744325 8.615453 7.152061 2.458898 0.000000 7.455560 3.627872 3.602498 2.980823 7.306475 1.413758 4.271425 5.791925 3.707257 2.517890 5.081012 5.116277 0.000000 11.746637 7.849266 2.427625 4.327715 2.822008 3.334344 8.685487 1.448687 1.527963 2.564711 9.255509 9.404050 4.592634 0.000000 4.601034 2.376078 6.436599 5.321758 9.967596 4.272054 1.414465 8.558146 6.525743 5.183816 2.438159 2.444982 2.858642 7.296455 0.000000 1.835838 3.824944 9.914090 8.414490 13.448041 7.858116 2.490048 11.955714 10.137762 8.857129 1.526097 3.018524 6.471646 10.744817 3.743994 0.000000 1.835561 4.941555 10.059496 8.897076 13.428614 7.890896 2.476837 12.208269 10.061430 8.617524 3.006128 1.528350 6.502441 10.889215 3.746154 2.741773 0.000000 9.781858 5.175494 1.362577 1.215687 5.942789 1.376934 6.596849 4.026286 2.315685 2.344918 7.284181 7.544065 2.487820 3.299237 5.219514 8.615213 8.861711 0.000000 6.870686 2.340196 4.304404 2.888966 8.380385 2.463707 3.737889 6.639848 4.772035 3.808818 4.363406 4.885972 1.405929 5.583687 2.464770 5.644639 6.102648 2.978079 0.000000 6.820496 4.104875 4.640742 4.355189 7.713923 2.434075 3.767627 6.540272 4.364859 2.889488 4.735919 4.266409 1.400843 5.196211 2.449581 6.141034 5.744193 3.727325 2.411887 0.000000 5.517069 1.358630 5.670633 4.208232 9.603317 3.710853 2.445293 7.947275 6.042767 4.919435 3.062440 3.725303 2.403277 6.823624 1.406981 4.284973 4.833161 4.352983 1.381311 2.746611 0.000000 5.446504 3.618941 5.948099 5.327959 9.049867 3.717213 2.493736 7.879257 5.753342 4.283821 3.555864 2.885381 2.430936 6.529444 1.402255 4.901312 4.381112 4.910980 2.784659 1.396050 2.372071 0.000000 14.216940 10.183442 4.095246 6.161548 1.232667 5.668200 11.149552 1.363030 3.494536 4.845587 11.708227 11.857937 7.002476 2.470611 9.754853 13.193595 13.343768 5.315077 7.934807 7.623824 9.224922 8.976430 0.000000 15.481980 11.188958 4.969472 6.893479 2.406770 6.825824 12.384767 2.437920 4.702840 6.160318 12.910247 13.168981 8.192511 3.814249 10.984675 14.370440 14.631875 6.234977 8.999601 8.942293 10.332838 10.297038 1.517376 0.000000 11.807310 7.924513 2.053765 4.172954 3.641453 3.160365 8.661542 2.728088 1.091430 2.199265 9.528924 9.237802 4.487673 2.163061 7.262963 10.946777 10.666283 3.086344 5.596091 5.020628 6.842692 6.412561 3.413050 4.547467 0.000000 9.684161 6.441420 3.021679 4.130120 5.442621 2.118848 6.621556 4.595675 2.198902 1.094673 7.629044 7.016984 2.874972 3.400894 5.283468 9.021162 8.449897 3.013906 4.214605 2.918931 5.192110 4.256930 5.440944 6.748773 2.370457 0.000000 9.494265 6.329434 3.200930 4.289746 4.900439 2.116107 6.507733 4.033006 2.196532 1.094247 7.232446 7.018413 2.808895 2.598890 5.165272 8.725952 8.529903 3.151670 4.118680 2.851064 5.080701 4.155665 4.939702 6.360753 2.900641 1.777175 0.000000 3.748343 2.261066 8.044481 6.547203 11.575327 6.082669 2.092587 9.984395 8.328991 7.166981 1.090641 3.379876 4.777977 8.833769 2.547131 2.134990 3.992326 6.756295 3.856069 4.730225 2.641656 3.780676 11.247057 12.374462 9.218913 7.512163 7.039218 0.000000 3.003862 3.796889 8.781910 7.639423 11.792886 6.661378 2.129941 10.477937 8.782228 7.466855 1.102566 2.717588 5.332605 9.201296 2.875656 2.162724 3.395028 7.595504 4.822626 4.828676 3.666354 3.657869 11.643523 12.896215 9.638457 7.722614 7.128198 1.773218 0.000000 3.019389 4.856140 8.940438 8.137032 11.777533 6.705810 2.139855 10.749655 8.707538 7.210863 2.742485 1.103437 5.377671 9.363343 2.896649 3.424893 2.161133 7.861135 5.324308 4.366047 4.263340 3.003187 11.806004 13.170203 9.349540 7.107896 6.913339 3.711429 2.536360 0.000000 3.754553 4.473390 8.320474 7.457500 11.551214 6.155334 2.083048 10.447039 8.195745 6.718747 3.383863 1.094305 4.850734 9.108327 2.566147 4.002648 2.134859 7.230352 4.807152 3.914142 3.824610 2.656776 11.522125 12.839418 8.712987 6.434041 6.676639 4.165957 3.694951 1.774969 0.000000 11.987903 8.478205 3.369143 5.288342 2.356926 3.939434 9.007685 2.057254 2.150743 2.853720 9.603317 9.588453 5.082791 1.092346 7.649041 11.114755 11.102107 4.183681 6.213003 5.417668 7.360985 6.727065 2.520676 4.023316 2.489458 3.507750 2.591011 9.279474 9.449944 9.442351 9.267641 0.000000 11.154370 7.249388 2.701910 4.101436 3.620403 3.161700 8.157145 2.097433 2.154720 2.743741 8.580304 8.965675 4.246358 1.096756 6.801977 10.072563 10.441523 3.191695 5.095061 4.911105 6.285816 6.149660 3.214950 4.442572 3.062725 3.763360 2.562642 8.099272 8.486027 8.895544 8.790895 1.776071 0.000000 2.386583 4.397221 10.506725 8.971448 13.940620 8.502541 3.429864 12.421729 10.750870 9.520103 2.160778 3.997865 7.154198 11.241862 4.560837 1.092777 3.709757 9.212893 6.275027 6.893513 4.972087 5.707407 13.664569 14.814973 11.616724 9.776397 9.328247 2.473526 2.474457 4.224434 5.026265 11.621626 10.491782 0.000000 2.425993 3.531261 9.895857 8.235555 13.715189 7.926056 2.753487 12.115323 10.251386 9.026605 2.162623 3.414990 6.558707 10.960597 3.929138 1.094063 2.989477 8.560271 5.593439 6.378490 4.235648 5.209681 13.388561 14.507686 11.030072 9.162510 9.025652 2.462428 3.071396 4.085934 4.222805 11.410973 10.326301 1.775957 0.000000 2.423787 4.745420 10.044428 8.740291 13.694593 7.958156 2.738711 12.370515 10.172602 8.783656 3.400149 2.163945 6.588499 11.105050 3.929285 2.985827 1.093933 8.813953 6.066337 5.984762 4.802465 4.707382 13.539700 14.772937 10.742654 8.582999 8.829634 4.213224 4.057408 3.069792 2.455963 11.397223 10.695378 4.008239 2.819065 0.000000 2.385996 5.975886 10.737991 9.720643 13.913259 8.556058 3.415938 12.829340 10.633564 9.148487 3.987396 2.160768 7.203574 11.475477 4.566395 3.709966 1.092711 9.598268 6.957068 6.299101 5.753231 4.953454 13.909914 15.240276 11.175124 8.885395 9.023926 5.016153 4.195175 2.463285 2.472103 11.605414 11.082172 4.584257 4.010696 1.775115 0.000000 7.600500 2.550491 4.060233 2.210634 8.401469 2.727168 4.576568 6.467158 4.830026 4.182503 5.044292 5.818648 2.173121 5.601573 3.426116 6.220972 6.933408 2.709101 1.079912 3.403593 2.131396 3.863976 7.807615 8.727787 5.667803 4.700283 4.620047 4.362983 5.573073 6.312266 5.772700 6.381169 5.094539 6.766449 6.053670 6.801765 7.840916 0.000000 7.525086 5.187378 4.671621 4.887883 7.155253 2.674361 4.626275 6.271040 4.074543 2.534787 5.615930 4.877027 2.166167 4.875642 3.411815 7.016625 6.371017 4.038238 3.404288 1.082829 3.829008 2.135165 7.219537 8.610500 4.597320 2.352658 2.335309 5.699215 5.581763 4.823857 4.413950 4.900665 4.745083 7.771702 7.318681 6.682613 6.782433 4.319256 0.000000 5.232093 4.517767 6.771588 6.344971 9.486928 4.566211 2.750537 8.531693 6.401066 4.875913 3.813080 2.579737 3.397630 7.131561 2.154692 5.046614 4.081947 5.836240 3.867609 2.133422 3.367889 1.083435 9.541287 10.923523 6.982704 4.712386 4.613650 4.293549 3.724425 2.414199 2.274162 7.180517 6.799520 5.868207 5.483812 4.582800 4.444227 4.947156 2.422602 0.000000 13.136505 8.665364 2.693809 4.413135 3.168286 4.531641 10.024865 1.009473 2.822550 4.226176 10.514598 10.919987 5.862899 2.116638 8.634343 11.941512 12.342118 3.812817 6.528846 6.790437 7.873229 8.101836 2.054469 2.557411 3.154588 5.020155 4.555119 9.926477 10.582329 11.004976 10.652391 2.962426 2.478960 12.383712 12.030028 12.437756 13.027037 6.195089 6.668985 8.850580 0.000000 16.099899 11.901884 5.884792 7.750088 2.707815 7.619322 13.058914 3.161499 5.545313 6.929700 13.506953 13.843872 8.944299 4.457135 11.675793 14.981428 15.322623 7.093634 9.745984 9.650672 11.051021 10.978979 2.136789 1.093341 5.465866 7.565401 6.993791 12.962357 13.425097 13.781325 13.563366 4.529357 4.952405 15.372525 15.171367 15.516816 15.928545 9.488437 9.299715 11.574374 3.339171 0.000000 16.088493 11.808258 5.388581 7.399719 2.723846 7.317479 12.957185 3.148910 5.089434 6.567462 13.576921 13.683887 8.715062 4.436295 11.546050 15.030587 15.140406 6.721743 9.576596 9.425670 10.921316 10.807105 2.136794 1.093568 4.700541 7.005915 6.856380 13.079273 13.595663 13.712674 13.277764 4.562969 5.220289 15.531000 15.136852 15.247981 15.711707 9.322925 9.033730 11.405249 3.305149 1.763168 0.000000 15.362425 10.831734 4.717430 6.416762 3.313319 6.709508 12.249992 2.553168 4.775399 6.268478 12.732105 13.130582 8.067886 4.001084 10.857167 14.155068 14.557192 5.929949 8.727760 8.962371 10.081893 10.295770 2.196258 1.092018 4.733406 6.925829 6.570518 12.123548 12.785276 13.201271 12.833580 4.473595 4.491469 14.575756 14.231226 14.641385 15.226746 8.333151 8.757221 11.009569 2.226584 1.779649 1.779080 0.000000 0.7737333 0.0636328 0.0612184 1 -1509.78137354 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.45D-14 1.00D-09 XBig12= 2.78D+02 9.79D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.45D-14 1.00D-09 XBig12= 3.51D+01 1.11D+00. 132 vectors produced by pass 2 Test12= 3.45D-14 1.00D-09 XBig12= 2.60D-01 4.07D-02. 132 vectors produced by pass 3 Test12= 3.45D-14 1.00D-09 XBig12= 9.10D-04 3.16D-03. 132 vectors produced by pass 4 Test12= 3.45D-14 1.00D-09 XBig12= 1.53D-06 8.60D-05. 96 vectors produced by pass 5 Test12= 3.45D-14 1.00D-09 XBig12= 1.67D-09 3.08D-06. 18 vectors produced by pass 6 Test12= 3.45D-14 1.00D-09 XBig12= 1.71D-12 1.10D-07. 2 vectors produced by pass 7 Test12= 3.45D-14 1.00D-09 XBig12= 1.59D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 776 with 135 vectors. Isotropic polarizability for W= 0.000000 281.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT27975.100S 2021-10-17T10:25:52.000 -14.39490 -14.36492 -14.34905 -10.34907 -10.29298 -10.27365 -10.26674 -10.24734 -10.24433 -10.23171 -10.23086 -10.22147 -10.22010 -10.21556 -10.21464 -10.19867 -10.19749 -10.19578 -10.18868 -7.93411 -5.89897 -5.89574 -5.88884 -1.22028 -1.12420 -1.03360 -1.03010 -0.96742 -0.94715 -0.92599 -0.85803 -0.80921 -0.79782 -0.77238 -0.75769 -0.75320 -0.74078 -0.69819 -0.67605 -0.65231 -0.64402 -0.63344 -0.60811 -0.59560 -0.58234 -0.56313 -0.54598 -0.53643 -0.52461 -0.51106 -0.50073 -0.48968 -0.48634 -0.47364 -0.47073 -0.46480 -0.45827 -0.45264 -0.44867 -0.44104 -0.43556 -0.43265 -0.42843 -0.42375 -0.42283 -0.41309 -0.40385 -0.40230 -0.40028 -0.39816 -0.38712 -0.38157 -0.37063 -0.36899 -0.36567 -0.36124 -0.35701 -0.33133 -0.31219 -0.30858 -0.30741 -0.29091 -0.26120 -0.25686 -0.25552 -0.25277 -0.22843 -0.20139 -0.01198 -0.00482 0.02386 0.03346 0.04878 0.07616 0.08331 0.08679 0.09195 0.10047 0.10343 0.11753 0.12295 0.12859 0.13135 0.13507 0.14668 0.14955 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1.14681 1.16910 1.18925 1.20050 1.20716 1.22614 1.23695 1.24584 1.25435 1.26191 1.26373 1.29022 1.30523 1.31846 1.32160 1.33482 1.34905 1.36003 1.37032 1.38400 1.38721 1.39918 1.40745 1.41438 1.41632 1.42791 1.44143 1.44853 1.45555 1.47585 1.50753 1.51837 1.54547 1.57030 1.58025 1.60333 1.61118 1.63628 1.65459 1.66600 1.67315 1.68381 1.69645 1.71774 1.72155 1.72801 1.73224 1.75035 1.76417 1.76971 1.79043 1.79734 1.79985 1.80312 1.80599 1.81735 1.82233 1.83153 1.84003 1.84583 1.85427 1.85990 1.86409 1.86969 1.87258 1.87611 1.87840 1.90491 1.91179 1.92504 1.93159 1.93536 1.94440 1.95108 1.96287 1.97512 1.98055 1.98798 2.00491 2.01407 2.01778 2.02577 2.03470 2.04303 2.04579 2.05602 2.07041 2.07678 2.08884 2.08986 2.09985 2.11463 2.12161 2.12758 2.13513 2.14849 2.15507 2.16447 2.17804 2.18158 2.18580 2.20452 2.20745 2.21799 2.22458 2.25456 2.26057 2.27135 2.27442 2.29697 2.30455 2.32242 2.33199 2.33873 2.34332 2.35118 2.37198 2.38193 2.39253 2.40858 2.41947 2.42677 2.43799 2.44300 2.45432 2.46677 2.47516 2.47799 2.48769 2.49547 2.51173 2.51480 2.53513 2.55430 2.55890 2.56239 2.57603 2.58368 2.58768 2.59240 2.60559 2.61018 2.62143 2.63779 2.64660 2.66129 2.67106 2.67782 2.67865 2.70264 2.71205 2.73098 2.73420 2.75544 2.76539 2.77826 2.78178 2.79179 2.80994 2.81410 2.81882 2.82864 2.83305 2.84733 2.86202 2.86474 2.87947 2.89441 2.89938 2.91039 2.91747 2.93536 2.95285 2.98273 2.99961 3.01250 3.07089 3.08685 3.12422 3.12539 3.16961 3.20454 3.20701 3.22350 3.23283 3.25664 3.27079 3.28331 3.29069 3.31585 3.33408 3.34939 3.42332 3.42413 3.43926 3.44325 3.45586 3.46033 3.47973 3.49878 3.50319 3.51183 3.53337 3.76185 3.95457 4.03489 4.04945 4.08361 4.12633 4.13129 4.15126 4.15891 4.25672 4.28647 4.33196 4.36212 4.37399 4.41096 4.41404 4.48429 4.57266 4.58144 4.60584 4.64653 4.67587 4.73094 4.83065 5.59650 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 S F O O O N N N 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 0.021750 -0.305583 -0.506096 -0.540558 -0.567940 -0.602161 -0.510958 -0.519497 0.122776 -0.050440 -0.046117 -0.032988 0.318431 -0.049658 0.231213 -0.333938 -0.339292 0.796500 -0.172085 -0.153182 0.319660 -0.153463 0.568957 -0.394784 0.146533 0.156185 0.154683 0.132132 0.106593 0.108192 0.129989 0.152349 0.134487 0.150217 0.146325 0.146944 0.150561 0.135115 0.117578 0.117617 0.290689 0.149268 0.149953 0.124045 -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 S F O O O N N N C C C C C C C C C C C C C C C C 0.021750 -0.305583 -0.506096 -0.540558 -0.567940 -0.602161 -0.510958 -0.228809 0.269308 0.260428 0.192608 0.205192 0.318431 0.237178 0.231213 -0.037396 -0.041788 0.796500 -0.036970 -0.035604 0.319660 -0.035846 0.568957 0.028482 0.00000 390.728 9.326 271.137 -19.372 21.355 181.205 389.461 2.412 344.173 -21.975 27.230 212.087 -5.0510 -0.0017 0.0017 0.0019 1.0584 4.3515 12.0507 20.6667 29.2100 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1622 20.5956 29.1971 36.1972 43.9297 53.4989 58.9202 74.5246 81.3773 98.9413 139.3417 153.5463 182.3337 193.7338 210.5871 247.5370 263.3126 264.6288 275.2856 289.3624 316.8079 339.6190 371.3715 384.0489 419.0110 432.2379 451.8178 460.6696 472.5679 480.0090 508.8477 548.6028 576.3241 601.6765 624.0210 631.2214 647.9555 652.5139 660.3681 689.7471 706.1961 709.4222 729.3779 735.9519 771.0432 816.9072 822.7857 856.5886 871.5739 882.2243 910.1054 924.5220 937.3290 983.3192 986.7206 991.8231 1008.3680 1013.6305 1032.8568 1048.7174 1053.6555 1057.2895 1057.8761 1094.3086 1122.5956 1130.6303 1141.8354 1149.1692 1178.8731 1197.8281 1221.2907 1225.7366 1235.4532 1242.8971 1247.4023 1259.5444 1273.0741 1290.4657 1296.7271 1323.7643 1332.1167 1337.8658 1342.8012 1357.6168 1378.6268 1389.8771 1390.5089 1406.6791 1423.5033 1425.9828 1446.2031 1461.2541 1468.1499 1476.7189 1478.5894 1480.3257 1489.7159 1493.4494 1501.9539 1534.5553 1550.9111 1556.4906 1613.8812 1674.6952 1740.9185 1809.2122 2967.6947 2979.7656 3050.6332 3057.9729 3063.3256 3070.6606 3072.3968 3091.2260 3101.9293 3121.2971 3133.9379 3135.3318 3136.5514 3137.4583 3137.8556 3149.4866 3219.4256 3233.8248 3268.9085 3647.5181 5.6350 6.7316 5.0357 3.4259 5.6360 1.4709 6.6460 4.2075 2.5168 5.1985 5.5452 5.6413 6.4937 4.0741 3.8248 6.9763 2.9113 4.3373 3.2522 3.4349 3.5116 6.2224 4.4359 2.8536 3.7289 3.1444 3.5066 2.3778 1.4404 3.3099 3.6951 3.9118 6.2431 4.5561 3.7126 2.6899 3.0837 4.8580 4.3594 4.6656 5.4524 4.5486 3.7780 11.3405 5.8319 1.4944 1.5637 4.5995 1.3340 3.6844 2.5256 2.8457 1.3591 2.5104 2.3819 1.8042 1.7539 1.7388 3.0613 2.4139 2.1690 1.7776 1.8915 3.5417 2.6373 2.5995 2.5854 2.9585 1.7578 1.2863 2.0329 1.3827 1.2189 1.6496 2.6603 1.6139 1.5684 1.6783 1.4191 1.2522 1.7633 1.4904 1.9322 2.7309 1.4324 1.6041 1.3701 1.2454 1.4761 1.4761 2.4261 1.0984 1.0942 1.0498 1.0948 3.0355 1.0848 1.1623 1.1350 1.1472 2.6655 2.0782 7.4241 6.9137 8.5813 12.3046 1.0705 1.0730 1.0667 1.0585 1.0354 1.0612 1.0602 1.0901 1.1081 1.0891 1.1068 1.1052 1.0982 1.1013 1.0907 1.1053 1.0877 1.0936 1.0915 1.0784 0.0004 0.0017 0.0025 0.0026 0.0064 0.0025 0.0136 0.0138 0.0098 0.0300 0.0634 0.0784 0.1272 0.0901 0.0999 0.2519 0.1189 0.1790 0.1452 0.1695 0.2077 0.4229 0.3605 0.2480 0.3857 0.3461 0.4218 0.2973 0.1895 0.4493 0.5637 0.6936 1.2217 0.9718 0.8518 0.6315 0.7628 1.2187 1.1201 1.3078 1.6021 1.3488 1.1842 3.6189 2.0428 0.5876 0.6237 1.9884 0.5971 1.6896 1.2325 1.4331 0.7036 1.4301 1.3664 1.0457 1.0507 1.0526 1.9241 1.5642 1.4188 1.1708 1.2472 2.4989 1.9582 1.9578 1.9861 2.3019 1.4393 1.0873 1.7865 1.2240 1.0961 1.5015 2.4389 1.5085 1.4977 1.6467 1.4059 1.2928 1.8435 1.5718 2.0527 2.9656 1.6040 1.8257 1.5608 1.4520 1.7623 1.7685 2.9896 1.3819 1.3897 1.3488 1.4102 3.9192 1.4185 1.5274 1.5086 1.5917 3.7775 2.9664 11.3929 11.4244 15.3235 23.7300 5.5551 5.6131 5.8487 5.8319 5.7248 5.8955 5.8965 6.1371 6.2819 6.2518 6.4050 6.4013 6.3653 6.3874 6.3275 6.4595 6.6426 6.7384 6.8722 8.4529 1.2037 0.5202 12.9937 2.5302 4.7288 13.5785 2.8595 2.3068 5.0204 3.0622 4.4879 1.2769 2.8862 9.5777 9.2674 1.1972 1.8075 1.5055 1.9307 11.6397 3.5082 21.1471 1.1229 2.0083 1.7539 5.4388 1.7118 53.0681 78.7976 23.1738 30.5065 4.8260 0.9301 8.6566 5.4437 7.7039 3.5305 34.3798 10.6066 2.7145 12.3508 6.3545 11.2826 29.3336 47.8360 38.0628 5.6782 19.3297 34.3360 59.9763 37.4937 13.3437 6.2044 63.6012 37.8229 6.3236 1.6111 4.4516 14.8658 14.3942 45.5924 11.0800 40.7790 130.8516 175.4361 43.8453 25.4899 37.4588 115.8927 28.0414 54.8800 376.9833 23.7102 325.5439 156.4596 16.8532 95.9998 16.3577 98.2348 82.9027 90.3045 1.3456 13.4289 124.1641 1.8719 29.5733 5.8962 21.1427 63.7229 172.2927 375.4781 1.2250 21.0336 17.6860 20.2176 24.4154 24.3495 9.6061 51.1531 199.6917 586.6431 205.6759 31.6601 14.6266 455.5472 802.8577 89.7377 106.6298 42.8244 31.6239 6.0705 28.8887 27.3212 40.4775 16.3894 40.2960 26.7195 10.5573 8.7536 9.0842 9.7074 24.1224 14.7223 7.5387 16.1563 62.0145 0.03 -0.00 0.08 0.05 -0.03 0.13 0.01 -0.02 -0.13 0.01 -0.02 -0.13 -0.05 0.02 0.22 0.01 -0.02 -0.11 0.02 0.01 0.01 -0.07 0.02 0.01 0.00 -0.02 -0.08 0.00 -0.02 -0.13 0.07 -0.08 0.05 -0.02 0.06 -0.06 0.01 -0.01 -0.09 -0.06 0.01 -0.04 0.01 0.00 -0.03 0.07 -0.06 0.14 -0.02 0.10 0.02 0.01 -0.02 -0.12 0.03 -0.02 0.01 -0.01 0.01 -0.15 0.03 -0.01 0.03 -0.01 0.02 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