Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 23-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 51 51 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 406.25390639999966 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;7;8;3;4;5;6;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nF0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6393,-7.4864,5.8663;2.8305,-6.9484,4.7157;4.7834,-7.6831,3.6208;5.8642,-4.0406,-1.0447;9.5822,-3.2796,.6789;8.108,-2.6479,-.8401;6.8256,-5.9296,2.415;1.3181,-12.7512,3.7453;7.3464,-6.5903,3.5981;7.6246,-8.1097,3.5615;8.7942,-7.1316,3.5628;5.6089,-6.229,1.8193;7.6367,-4.952,1.8982;5.2833,-5.5861,.5803;4.6421,-7.1347,2.3672;7.3737,-4.2932,.6809;3.4894,-7.5149,1.6292;6.1604,-4.6152,.0327;.2728,-11.696,3.7395;.9436,-10.5154,3.1881;2.2501,-10.8218,2.8321;2.614,-8.5264,2.1017;4.0904,-5.9194,-.1033;2.5522,-12.2171,3.126;3.2184,-6.888,.401;3.0979,-9.8467,2.2775;.4337,-9.2165,2.9994;1.2714,-8.226,2.4474;-.9429,-12.1468,2.8981;8.3373,-3.381,.1489;4.2031,-6.9187,4.6981;1.5365,-12.9425,4.7127;.9886,-13.494,3.1455;6.7581,-5.907,4.2106;7.457,-8.6428,4.4974;7.4259,-8.6031,2.6101;9.3161,-7.0221,2.6122;9.3473,-7.0618,4.4995;8.5228,-4.689,2.476;-.0885,-11.4611,4.7407;3.8378,-5.4192,-1.0382;3.3398,-12.2303,3.8793;2.6996,-12.728,2.1745;2.3256,-7.1549,-.1645;4.1152,-10.1104,1.9882;-.594,-8.9813,3.2764;.8787,-7.222,2.2869;-1.7532,-12.4472,3.5623;-1.2758,-11.321,2.2692;-.6569,-12.9899,2.2692;4.478,-5.8672,4.6143; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 29 31 31 31 15 31 18 30 30 9 12 13 19 24 32 33 10 11 34 11 35 36 37 38 14 15 16 39 18 23 17 18 30 22 25 20 29 40 21 27 24 26 26 28 25 41 42 43 44 45 28 46 47 48 49 50 51 1.3701 1.373 1.3756 1.4429 1.2564 1.3568 1.2523 1.4517 1.3874 1.3714 1.4853 1.4805 1.01 1.01 1.5451 1.5461 1.09 1.5246 1.09 1.09 1.09 1.09 1.4334 1.4336 1.4089 1.09 1.4184 1.4147 1.4206 1.4127 1.4296 1.4187 1.4054 1.4656 1.5457 1.09 1.3883 1.4081 1.4575 1.4061 1.4171 1.4186 1.3975 1.09 1.09 1.09 1.09 1.09 1.4098 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 9 12 19 19 19 24 24 32 7 7 7 10 11 9 9 11 11 35 9 9 10 10 37 7 7 14 7 7 16 12 12 18 3 3 12 13 13 18 15 15 22 4 4 14 8 8 8 20 20 29 19 19 21 20 20 24 17 17 26 14 14 25 8 8 8 21 21 42 17 17 23 21 21 22 20 20 28 22 22 27 19 19 19 48 48 49 5 5 6 1 1 1 2 2 3 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 31 12 13 13 24 32 33 32 33 33 10 11 34 34 34 35 36 35 36 36 37 38 37 38 38 14 15 15 16 39 39 18 23 23 12 17 17 18 30 30 22 25 25 14 16 16 20 29 40 29 40 40 21 27 27 24 26 26 26 28 28 25 41 41 21 42 43 42 43 43 23 44 44 22 45 45 28 46 46 27 47 47 48 49 50 49 50 50 6 16 16 2 3 51 3 51 51 115.3326 124.4925 114.7921 120.7154 109.1922 106.894 106.8937 106.7822 106.7824 120.0 119.5268 118.4674 88.8013 136.631 137.5349 115.6545 115.6536 115.5296 115.5292 120.0003 115.666 115.6659 115.5358 115.5352 120.0003 118.2627 124.3087 117.4261 123.2599 116.9399 119.8002 120.02 120.2319 119.7477 122.0675 116.75 121.1814 116.7601 119.6046 123.6101 121.2308 119.4151 119.3505 119.8862 119.4532 120.6584 104.5749 110.3923 112.5031 112.9633 108.8866 107.5902 110.4489 128.8814 120.6695 110.7747 121.0242 128.1995 119.6624 120.942 119.3567 121.0074 120.1155 118.8771 104.8833 107.9868 107.9869 107.5026 107.5018 119.9996 120.278 120.1413 119.5807 119.2857 119.9754 120.7389 119.0345 120.4242 120.5413 120.5981 120.0122 119.3896 109.4714 109.4707 109.4708 109.4712 109.4716 109.4715 115.6396 121.3886 122.9577 107.3569 106.7993 112.6416 113.5905 105.9024 110.6253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 15 15 15 12 12 12 13 13 13 9 9 13 13 9 9 12 12 24 24 24 32 32 32 33 33 33 19 19 19 32 32 32 33 33 33 7 7 34 34 7 7 34 34 35 35 36 36 7 7 15 15 7 7 14 14 7 7 39 39 12 12 23 23 12 12 18 18 3 3 12 12 13 13 30 30 13 13 18 18 15 15 25 25 15 15 22 22 8 8 29 29 40 40 8 8 8 20 20 20 40 40 40 19 19 27 27 19 19 21 21 20 20 20 26 26 26 20 20 24 24 17 17 28 28 17 17 26 26 14 14 41 41 20 20 46 46 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 27 27 27 27 15 15 31 31 31 9 9 9 9 9 9 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 17 17 17 17 18 18 18 18 30 30 30 30 22 22 22 22 25 25 25 25 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 21 21 21 21 27 27 27 27 24 24 24 24 24 24 26 26 26 26 26 26 26 26 28 28 28 28 25 25 25 25 28 28 28 28 12 17 1 2 51 10 11 34 10 11 34 14 15 14 15 16 39 16 39 20 29 40 20 29 40 20 29 40 21 42 43 21 42 43 21 42 43 35 36 35 36 37 38 37 38 37 38 37 38 18 23 18 23 3 17 3 17 18 30 18 30 4 16 4 16 25 41 25 41 22 25 22 25 4 14 4 14 5 6 5 6 26 28 26 28 23 44 23 44 21 27 21 27 21 27 48 49 50 48 49 50 48 49 50 24 26 24 26 28 46 28 46 8 42 43 8 42 43 22 45 22 45 21 45 21 45 27 47 27 47 17 44 17 44 22 47 22 47 89.6065 -90.7655 -169.6727 72.171 -46.7644 61.3782 130.0203 -84.0869 -118.6619 -50.0198 95.873 -173.9852 6.6042 6.0571 -173.3534 173.3093 -6.6911 -6.7291 173.2705 -3.5683 118.2161 -121.5858 111.597 -126.6186 -6.4206 -118.7336 3.0508 123.2488 3.3341 117.7568 -111.0877 -111.9031 2.5195 133.6751 118.571 -127.0063 4.1493 -146.4646 1.3155 -22.0916 125.6885 -3.1091 144.7108 -126.9718 20.8481 147.3792 -0.0103 0.0096 -147.3798 -3.5233 176.2578 175.9282 -4.2908 7.1253 -172.4864 -172.2898 8.0985 4.3871 -173.8536 -175.6125 6.1468 -179.0809 1.4581 1.137 -178.324 -0.8554 179.1452 178.9262 -1.0731 -7.0662 173.6335 172.5654 -6.735 178.7974 -1.7393 -3.0393 176.424 9.916 -171.509 -168.1977 10.3773 -62.0083 115.7084 117.2925 -64.9908 1.3481 -178.652 -177.9656 2.0344 2.4688 -177.6639 -117.61 62.2573 122.9275 -57.2052 103.6648 -136.3353 -16.3355 -139.6498 -19.65 100.3499 -19.4424 100.5575 -139.4427 -0.437 179.9962 179.6831 0.1163 179.8867 -0.1133 -0.2579 179.7422 -1.8001 -116.5613 112.9609 177.7275 62.9663 -67.5116 1.0582 -178.9418 -178.4263 1.5737 175.6868 -4.3132 -2.0664 177.9336 -175.7746 4.2258 1.9491 -178.0506 2.4112 -177.5887 -177.5894 2.4106 -0.7844 179.2152 179.2155 -0.7848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 51 1.00e+00 60 F Berny optimization. local minimum Step number 42 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00294 0.00309 0.00350 0.00746 0.00966 0.00995 0.01356 0.01444 0.01692 0.01737 0.01778 0.01811 0.01818 0.01849 0.01871 0.01891 0.01914 0.01928 0.01944 0.01961 0.01984 0.02006 0.02036 0.02053 0.02087 0.02180 0.02279 0.02431 0.02559 0.02771 0.02787 0.02872 0.02953 0.03382 0.03486 0.03743 0.03925 0.04440 0.04782 0.05004 0.05310 0.05573 0.05778 0.06226 0.06379 0.07773 0.08035 0.08557 0.09044 0.10276 0.10314 0.10938 0.11042 0.11674 0.13413 0.14437 0.15098 0.15513 0.15848 0.15943 0.15951 0.15993 0.16000 0.16001 0.16047 0.16073 0.16180 0.16428 0.17303 0.18946 0.22422 0.22480 0.23055 0.23177 0.23641 0.23642 0.23920 0.24399 0.24491 0.24554 0.24658 0.24890 0.24934 0.24943 0.25060 0.25104 0.25184 0.26565 0.26876 0.28392 0.28935 0.29017 0.30932 0.31815 0.32815 0.34116 0.34570 0.34626 0.34745 0.34758 0.34794 0.34799 0.34811 0.34812 0.34814 0.34816 0.34821 0.34841 0.34855 0.34887 0.34905 0.34923 0.35032 0.35198 0.35244 0.35650 0.36790 0.37558 0.38345 0.39336 0.39704 0.40396 0.40940 0.41470 0.42176 0.42725 0.42914 0.43157 0.43625 0.43952 0.44254 0.44585 0.45262 0.45305 0.45872 0.46112 0.46217 0.48348 0.49144 0.50211 0.50891 0.51445 0.55590 0.64801 0.81470 0.82687 -7.45108230e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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 2.56338 2.57292 2.64496 2.60327 2.34629 2.38909 2.37253 2.76049 2.64077 2.58937 2.91413 2.87628 1.93268 1.93305 2.83997 2.84907 2.04778 2.84918 2.04991 2.05106 2.04996 2.05054 2.67647 2.68346 2.58269 2.04571 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2.11581 2.08791 2.07870 2.12109 2.04255 2.11945 1.78313 1.89685 1.88758 2.01080 1.97568 1.90171 2.10433 2.07803 2.10080 2.07874 2.10624 2.09820 2.07073 2.11421 2.09820 2.12107 2.08169 2.08018 1.94093 1.89193 1.94874 1.88433 1.91081 1.88503 2.22067 2.01350 2.04862 1.85960 1.86624 1.92537 1.92676 1.90250 1.97951 1.57364 -1.54757 -2.59151 1.67552 -0.46528 1.05023 2.26977 -1.49046 -1.96187 -0.74233 1.78063 -2.82788 0.34378 0.18310 -2.92843 2.92763 -0.19081 -0.09058 3.07416 -0.40126 1.72867 -2.46296 1.67147 -2.48179 -0.39023 -2.56673 -0.43680 1.65476 0.40296 2.53572 -1.68536 -1.66747 0.46529 2.52740 2.56693 -1.58349 0.47861 -2.47293 0.01977 0.05287 2.54557 -0.04247 2.46272 -2.54986 -0.04467 2.53310 -0.00535 -0.01831 -2.55677 -0.10282 3.06583 3.01037 -0.10417 0.12998 -3.03260 -2.98154 0.13907 -0.09313 3.08153 3.02484 -0.08369 3.06797 -0.07089 -0.10042 3.04391 0.00955 -3.11718 -3.10614 0.05031 -0.08836 3.04526 3.07415 -0.07542 -2.97537 0.16327 0.12985 -3.01470 0.23413 -2.87963 -2.87163 0.29780 -0.82143 2.36271 2.32820 -0.77084 -0.02348 3.12563 3.11042 -0.02366 0.24814 -2.91728 -1.83379 1.28398 2.22600 -0.93942 1.10967 -3.10466 -1.03030 3.09233 -1.12199 0.95236 -0.94304 1.12582 -3.08302 -0.00391 3.11993 -3.12374 0.00010 -3.11288 0.03778 0.00306 -3.12946 -0.24655 -2.29946 1.77883 2.91427 0.86136 -1.34354 -0.00246 -3.14025 3.11810 -0.01969 -3.09764 0.04017 0.00162 3.13943 3.10153 -0.06399 0.00158 3.11924 0.05635 -3.09286 -3.10076 0.03322 -0.00391 -3.12159 3.12870 0.01101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000038 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.611550e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 29 31 31 31 15 31 18 30 30 9 12 13 19 24 32 33 10 11 34 11 35 36 37 38 14 15 16 39 18 23 17 18 30 22 25 20 29 40 21 27 24 26 26 28 25 41 42 43 44 45 28 46 47 48 49 50 51 1.3565 1.3615 1.3997 1.3776 1.2416 1.2643 1.2555 1.4608 1.3974 1.3702 1.5421 1.5221 1.0227 1.0229 1.5028 1.5077 1.0836 1.5077 1.0848 1.0854 1.0848 1.0851 1.4163 1.42 1.3667 1.0825 1.494 1.4025 1.3993 1.455 1.5439 1.4888 1.4109 1.5098 1.5274 1.0921 1.3963 1.3915 1.5055 1.3888 1.4055 1.4069 1.38 1.0842 1.0904 1.0925 1.0847 1.0838 1.3951 1.0854 1.0849 1.0936 1.0927 1.0933 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 9 9 12 19 19 19 24 24 32 7 7 7 10 11 9 9 11 11 35 9 9 10 10 37 7 7 14 7 7 16 12 12 18 3 3 12 13 13 18 15 15 22 4 4 14 8 8 8 20 20 29 19 19 21 20 20 24 17 17 26 14 14 25 8 8 8 21 21 42 17 17 23 21 21 22 20 20 28 22 22 27 19 19 19 48 48 49 5 5 6 1 1 1 2 2 3 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 31 12 13 13 24 32 33 32 33 33 10 11 34 34 34 35 36 35 36 36 37 38 37 38 38 14 15 15 16 39 39 18 23 23 12 17 17 18 30 30 22 25 25 14 16 16 20 29 40 29 40 40 21 27 27 24 26 26 26 28 28 25 41 41 21 42 43 42 43 43 23 44 44 22 45 45 28 46 46 27 47 47 48 49 50 49 50 50 6 16 16 2 3 51 3 51 51 115.7765 123.2367 117.7211 118.6367 108.6768 108.9048 111.8059 109.1135 111.9507 106.3037 119.3466 118.6868 114.3672 116.9188 116.934 117.1956 117.3541 119.5508 117.0485 114.7988 118.4279 116.8997 117.3572 119.1211 114.5417 118.1536 123.6272 118.1976 126.8511 115.4063 117.7301 122.4977 119.2311 118.2538 119.282 118.9276 121.7798 118.0679 116.4087 125.493 122.611 118.2419 119.1456 119.3427 126.0676 114.5895 100.9815 110.8754 106.4806 114.7509 112.9382 110.163 111.6996 127.9608 120.3258 110.8181 121.298 127.8748 121.2269 119.6285 119.1005 121.5296 117.0295 121.4353 102.1657 108.6813 108.1501 115.2104 113.1979 108.96 120.5691 119.0626 120.3669 119.1028 120.6786 120.2182 118.6443 121.1356 120.2181 121.5282 119.2721 119.1857 111.2071 108.3996 111.6544 107.9644 109.4811 108.0042 127.2352 115.365 117.3774 106.5474 106.9279 110.3158 110.395 109.0049 113.4174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 15 15 15 12 12 12 13 13 13 9 9 13 13 9 9 12 12 24 24 24 32 32 32 33 33 33 19 19 19 32 32 32 33 33 33 7 7 34 34 7 7 34 34 35 35 36 36 7 7 15 15 7 7 14 14 7 7 39 39 12 12 23 23 12 12 18 18 3 3 12 12 13 13 30 30 13 13 18 18 15 15 25 25 15 15 22 22 8 8 29 29 40 40 8 8 8 20 20 20 40 40 40 19 19 27 27 19 19 21 21 20 20 20 26 26 26 20 20 24 24 17 17 28 28 17 17 26 26 14 14 41 41 20 20 46 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 27 27 27 15 15 31 31 31 9 9 9 9 9 9 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 17 17 17 17 18 18 18 18 30 30 30 30 22 22 22 22 25 25 25 25 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 21 21 21 21 27 27 27 27 24 24 24 24 24 24 26 26 26 26 26 26 26 26 28 28 28 28 25 25 25 25 28 28 28 12 17 1 2 51 10 11 34 10 11 34 14 15 14 15 16 39 16 39 20 29 40 20 29 40 20 29 40 21 42 43 21 42 43 21 42 43 35 36 35 36 37 38 37 38 37 38 37 38 18 23 18 23 3 17 3 17 18 30 18 30 4 16 4 16 25 41 25 41 22 25 22 25 4 14 4 14 5 6 5 6 26 28 26 28 23 44 23 44 21 27 21 27 21 27 48 49 50 48 49 50 48 49 50 24 26 24 26 28 46 28 46 8 42 43 8 42 43 22 45 22 45 21 45 21 45 27 47 27 47 17 44 17 44 22 47 22 90.1628 -88.6695 -148.4827 96.0003 -26.6588 60.1736 130.0481 -85.3971 -112.4067 -42.5322 102.0226 -162.0254 19.6971 10.4907 -167.7868 167.7411 -10.9325 -5.1898 176.1365 -22.9906 99.0452 -141.1174 95.7677 -142.1965 -22.3591 -147.063 -25.0272 94.8102 23.0883 145.2867 -96.5636 -95.5386 26.6598 144.8095 147.0745 -90.727 27.4227 -141.6884 1.1328 3.0291 145.8503 -2.4334 141.1034 -146.0961 -2.5593 145.1361 -0.3069 -1.0492 -146.4922 -5.891 175.659 172.4816 -5.9685 7.4471 -173.7551 -170.8297 7.9681 -5.3359 176.5587 173.3105 -4.7949 175.7817 -4.0614 -5.7538 174.4031 0.5473 -178.6012 -177.9687 2.8828 -5.0624 174.4808 176.1357 -4.3211 -170.4763 9.3545 7.4394 -172.7297 13.4153 -164.9902 -164.5313 17.0632 -47.0644 135.3735 133.3963 -44.1657 -1.3454 179.0851 178.2141 -1.3555 14.2176 -167.1476 -105.0679 73.5668 127.5407 -53.8245 63.5794 -177.8836 -59.0319 177.1776 -64.2854 54.5663 -54.0325 64.5045 -176.6438 -0.2239 178.7585 -178.9769 0.0055 -178.355 2.1648 0.1754 -179.3048 -14.1266 -131.7494 101.9188 166.975 49.3522 -76.9796 -0.1413 -179.9232 178.6537 -1.1283 -177.4816 2.3014 0.0931 179.8761 177.7044 -3.6666 0.0902 178.7192 3.2284 -177.2077 -177.6605 1.9034 -0.224 -178.8542 179.2611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.25390639999966 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;7;8;3;4;5;6;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nF0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6393,-7.4864,5.8663;2.8305,-6.9484,4.7157;4.7834,-7.6831,3.6208;5.8642,-4.0406,-1.0447;9.5822,-3.2796,.6789;8.108,-2.6479,-.8401;6.8256,-5.9296,2.415;1.3181,-12.7512,3.7453;7.3464,-6.5903,3.5981;7.6246,-8.1097,3.5615;8.7942,-7.1316,3.5628;5.6089,-6.229,1.8193;7.6367,-4.952,1.8982;5.2833,-5.5861,.5803;4.6421,-7.1347,2.3672;7.3737,-4.2932,.6809;3.4894,-7.5149,1.6292;6.1604,-4.6152,.0327;.2728,-11.696,3.7395;.9436,-10.5154,3.1881;2.2501,-10.8218,2.8321;2.614,-8.5264,2.1017;4.0904,-5.9194,-.1033;2.5522,-12.2171,3.126;3.2184,-6.888,.401;3.0979,-9.8467,2.2775;.4337,-9.2165,2.9994;1.2714,-8.226,2.4474;-.9429,-12.1468,2.8981;8.3373,-3.381,.1489;4.2031,-6.9187,4.6981;1.5365,-12.9425,4.7127;.9886,-13.494,3.1455;6.7581,-5.907,4.2106;7.457,-8.6428,4.4974;7.4259,-8.6031,2.6101;9.3161,-7.0221,2.6122;9.3473,-7.0618,4.4995;8.5228,-4.689,2.476;-.0885,-11.4611,4.7407;3.8378,-5.4192,-1.0382;3.3398,-12.2303,3.8793;2.6996,-12.728,2.1745;2.3256,-7.1549,-.1645;4.1152,-10.1104,1.9882;-.594,-8.9813,3.2764;.8787,-7.222,2.2869;-1.7532,-12.4472,3.5623;-1.2758,-11.321,2.2692;-.6569,-12.9899,2.2692;4.478,-5.8672,4.6143; 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0.000005357 -0.000003156 0.000004719 -0.000005098 406.25390639999966 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;7;8;3;4;5;6;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nF0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2533,-7.1471,5.7367;3.2104,-7.4723,5.0534;4.9395,-7.692,3.6318;5.8152,-4.0089,-1.0817;9.3182,-2.9426,1.1675;7.8073,-2.0416,-.247;6.8796,-5.9657,2.3794;1.007,-12.4561,4.2861;7.523,-6.8262,3.3691;7.8758,-8.2392,2.9983;8.9662,-7.2112,3.1644;5.6448,-6.2605,1.7953;7.5953,-4.9002,1.8998;5.296,-5.5917,.5965;4.7061,-7.1668,2.3556;7.2825,-4.1216,.821;3.5384,-7.5319,1.6765;6.134,-4.5015,.0125;-.0833,-11.6111,3.5968;.7313,-10.4415,3.0987;2.1009,-10.7085,3.1468;2.5838,-8.543,2.2084;4.1045,-5.9365,-.0583;2.3582,-12.0891,3.6892;3.2589,-6.9043,.4442;3.0334,-9.7765,2.7102;.2696,-9.2243,2.6074;1.2013,-8.2854,2.1638;-.7841,-12.4144,2.5029;8.2201,-2.9274,.5411;4.4193,-6.9679,4.682;1.0123,-12.2389,5.2855;.8153,-13.4581,4.2111;7.2013,-6.6525,4.3892;7.738,-9.0005,3.7587;7.6503,-8.5604,1.9864;9.4696,-6.869,2.2665;9.595,-7.2464,4.048;8.5119,-4.6792,2.4317;-.7971,-11.3321,4.3748;3.884,-5.4187,-.985;3.1137,-12.1467,4.4733;2.5967,-12.8192,2.9123;2.365,-7.1881,-.1007;4.0942,-9.9948,2.7509;-.7915,-8.9985,2.5745;.8521,-7.3261,1.7965;-1.3149,-13.2739,2.9217;-1.5194,-11.768,2.0177;-.0799,-12.7571,1.7401;4.3084,-5.903,4.4625; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.25390639999966 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;7;8;3;4;5;6;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nF0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2533,-7.1471,5.7367;3.2104,-7.4723,5.0534;4.9395,-7.692,3.6318;5.8152,-4.0089,-1.0817;9.3182,-2.9426,1.1675;7.8073,-2.0416,-.247;6.8796,-5.9657,2.3794;1.007,-12.4561,4.2861;7.523,-6.8262,3.3691;7.8758,-8.2392,2.9983;8.9662,-7.2112,3.1644;5.6448,-6.2605,1.7953;7.5953,-4.9002,1.8998;5.296,-5.5917,.5965;4.7061,-7.1668,2.3556;7.2825,-4.1216,.821;3.5384,-7.5319,1.6765;6.134,-4.5015,.0125;-.0833,-11.6111,3.5968;.7313,-10.4415,3.0987;2.1009,-10.7085,3.1468;2.5838,-8.543,2.2084;4.1045,-5.9365,-.0583;2.3582,-12.0891,3.6892;3.2589,-6.9043,.4442;3.0334,-9.7765,2.7102;.2696,-9.2243,2.6074;1.2013,-8.2854,2.1638;-.7841,-12.4144,2.5029;8.2201,-2.9274,.5411;4.4193,-6.9679,4.682;1.0123,-12.2389,5.2855;.8153,-13.4581,4.2111;7.2013,-6.6525,4.3892;7.738,-9.0005,3.7587;7.6503,-8.5604,1.9864;9.4696,-6.869,2.2665;9.595,-7.2464,4.048;8.5119,-4.6792,2.4317;-.7971,-11.3321,4.3748;3.884,-5.4187,-.985;3.1137,-12.1467,4.4733;2.5967,-12.8192,2.9123;2.365,-7.1881,-.1007;4.0942,-9.9948,2.7509;-.7915,-8.9985,2.5745;.8521,-7.3261,1.7965;-1.3149,-13.2739,2.9217;-1.5194,-11.768,2.0177;-.0799,-12.7571,1.7401;4.3084,-5.903,4.4625; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 29 31 31 31 15 31 18 30 30 9 12 13 19 24 32 33 10 11 34 11 35 36 37 38 14 15 16 39 18 23 17 18 30 22 25 20 29 40 21 27 24 26 26 28 25 41 42 43 44 45 28 46 47 48 49 50 51 1.3565 1.3615 1.3997 1.3776 1.2416 1.2643 1.2555 1.4608 1.3974 1.3702 1.5421 1.5221 1.0227 1.0229 1.5028 1.5077 1.0836 1.5077 1.0848 1.0854 1.0848 1.0851 1.4163 1.42 1.3667 1.0825 1.494 1.4025 1.3993 1.455 1.5439 1.4888 1.4109 1.5098 1.5274 1.0921 1.3963 1.3915 1.5055 1.3888 1.4055 1.4069 1.38 1.0842 1.0904 1.0925 1.0847 1.0838 1.3951 1.0854 1.0849 1.0936 1.0927 1.0933 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 9 9 12 19 19 19 24 24 32 7 7 7 10 11 9 9 11 11 35 9 9 10 10 37 7 7 14 7 7 16 12 12 18 3 3 12 13 13 18 15 15 22 4 4 14 8 8 8 20 20 29 19 19 21 20 20 24 17 17 26 14 14 25 8 8 8 21 21 42 17 17 23 21 21 22 20 20 28 22 22 27 19 19 19 48 48 49 5 5 6 1 1 1 2 2 3 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 31 12 13 13 24 32 33 32 33 33 10 11 34 34 34 35 36 35 36 36 37 38 37 38 38 14 15 15 16 39 39 18 23 23 12 17 17 18 30 30 22 25 25 14 16 16 20 29 40 29 40 40 21 27 27 24 26 26 26 28 28 25 41 41 21 42 43 42 43 43 23 44 44 22 45 45 28 46 46 27 47 47 48 49 50 49 50 50 6 16 16 2 3 51 3 51 51 115.7765 123.2367 117.7211 118.6367 108.6768 108.9048 111.8059 109.1135 111.9507 106.3037 119.3466 118.6868 114.3672 116.9188 116.934 117.1956 117.3541 119.5508 117.0485 114.7988 118.4279 116.8997 117.3572 119.1211 114.5417 118.1536 123.6272 118.1976 126.8511 115.4063 117.7301 122.4977 119.2311 118.2538 119.282 118.9276 121.7798 118.0679 116.4087 125.493 122.611 118.2419 119.1456 119.3427 126.0676 114.5895 100.9815 110.8754 106.4806 114.7509 112.9382 110.163 111.6996 127.9608 120.3258 110.8181 121.298 127.8748 121.2269 119.6285 119.1005 121.5296 117.0295 121.4353 102.1657 108.6813 108.1501 115.2104 113.1979 108.96 120.5691 119.0626 120.3669 119.1028 120.6786 120.2182 118.6443 121.1356 120.2181 121.5282 119.2721 119.1857 111.2071 108.3996 111.6544 107.9644 109.4811 108.0042 127.2352 115.365 117.3774 106.5474 106.9279 110.3158 110.395 109.0049 113.4174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 31 15 15 15 12 12 12 13 13 13 9 9 13 13 9 9 12 12 24 24 24 32 32 32 33 33 33 19 19 19 32 32 32 33 33 33 7 7 34 34 7 7 34 34 35 35 36 36 7 7 15 15 7 7 14 14 7 7 39 39 12 12 23 23 12 12 18 18 3 3 12 12 13 13 30 30 13 13 18 18 15 15 25 25 15 15 22 22 8 8 29 29 40 40 8 8 8 20 20 20 40 40 40 19 19 27 27 19 19 21 21 20 20 20 26 26 26 20 20 24 24 17 17 28 28 17 17 26 26 14 14 41 41 20 20 46 46 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 27 27 27 27 15 15 31 31 31 9 9 9 9 9 9 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 17 17 17 17 18 18 18 18 30 30 30 30 22 22 22 22 25 25 25 25 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 21 21 21 21 27 27 27 27 24 24 24 24 24 24 26 26 26 26 26 26 26 26 28 28 28 28 25 25 25 25 28 28 28 28 12 17 1 2 51 10 11 34 10 11 34 14 15 14 15 16 39 16 39 20 29 40 20 29 40 20 29 40 21 42 43 21 42 43 21 42 43 35 36 35 36 37 38 37 38 37 38 37 38 18 23 18 23 3 17 3 17 18 30 18 30 4 16 4 16 25 41 25 41 22 25 22 25 4 14 4 14 5 6 5 6 26 28 26 28 23 44 23 44 21 27 21 27 21 27 48 49 50 48 49 50 48 49 50 24 26 24 26 28 46 28 46 8 42 43 8 42 43 22 45 22 45 21 45 21 45 27 47 27 47 17 44 17 44 22 47 22 47 90.1628 -88.6695 -148.4827 96.0003 -26.6588 60.1736 130.0481 -85.3971 -112.4067 -42.5322 102.0226 -162.0254 19.6971 10.4907 -167.7868 167.7411 -10.9325 -5.1898 176.1365 -22.9906 99.0452 -141.1174 95.7677 -142.1965 -22.3591 -147.063 -25.0272 94.8102 23.0883 145.2867 -96.5636 -95.5386 26.6598 144.8095 147.0745 -90.727 27.4227 -141.6884 1.1328 3.0291 145.8503 -2.4334 141.1034 -146.0961 -2.5593 145.1361 -0.3069 -1.0492 -146.4922 -5.891 175.659 172.4816 -5.9685 7.4471 -173.7551 -170.8297 7.9681 -5.3359 176.5587 173.3105 -4.7949 175.7817 -4.0614 -5.7538 174.4031 0.5473 -178.6012 -177.9687 2.8828 -5.0624 174.4808 176.1357 -4.3211 -170.4763 9.3545 7.4394 -172.7297 13.4153 -164.9902 -164.5313 17.0632 -47.0644 135.3735 133.3963 -44.1657 -1.3454 179.0851 178.2141 -1.3555 14.2176 -167.1476 -105.0679 73.5668 127.5407 -53.8245 63.5794 -177.8836 -59.0319 177.1776 -64.2854 54.5663 -54.0325 64.5045 -176.6438 -0.2239 178.7585 -178.9769 0.0055 -178.355 2.1648 0.1754 -179.3048 -14.1266 -131.7494 101.9188 166.975 49.3522 -76.9796 -0.1413 -179.9232 178.6537 -1.1283 -177.4816 2.3014 0.0931 179.8761 177.7044 -3.6666 0.0902 178.7192 3.2284 -177.2077 -177.6605 1.9034 -0.224 -178.8542 179.2611 0.6309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00156 0.00286 0.00313 0.00331 0.00639 0.00728 0.00760 0.00841 0.00949 0.01027 0.01364 0.01456 0.01595 0.01621 0.01683 0.01710 0.01787 0.01869 0.01929 0.02017 0.02084 0.02159 0.02201 0.02242 0.02417 0.02463 0.02577 0.02616 0.02648 0.02800 0.02904 0.02984 0.03091 0.03260 0.03470 0.03478 0.03727 0.04000 0.04110 0.04384 0.04482 0.04566 0.04673 0.04940 0.05151 0.05647 0.05921 0.06126 0.06412 0.07257 0.07727 0.08342 0.09047 0.09527 0.10470 0.10907 0.11010 0.11393 0.11479 0.11821 0.12077 0.12215 0.12579 0.12708 0.14896 0.15248 0.16042 0.16265 0.16795 0.17092 0.17725 0.17826 0.18096 0.18347 0.18697 0.19085 0.19187 0.19425 0.19643 0.19743 0.20039 0.20498 0.20914 0.21179 0.21297 0.21529 0.22117 0.22546 0.23730 0.24039 0.25011 0.26084 0.26517 0.26794 0.27016 0.27359 0.28068 0.28413 0.29307 0.30023 0.30108 0.31565 0.33104 0.33352 0.34081 0.34159 0.34350 0.34413 0.34421 0.34622 0.34998 0.35202 0.35839 0.35873 0.36062 0.36158 0.36248 0.36315 0.36326 0.36422 0.36597 0.36703 0.37007 0.37291 0.37805 0.38801 0.39269 0.39552 0.41591 0.42462 0.42627 0.43306 0.43437 0.43806 0.44063 0.44557 0.45118 0.47427 0.49343 0.50389 0.50863 0.51822 0.52320 0.57455 0.67944 0.74639 0.75548 Angle between quadratic step and forces= 71.12 degrees. 1 2 0.00000501 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 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 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 2.56338 2.57292 2.64496 2.60327 2.34629 2.38909 2.37253 2.76049 2.64077 2.58937 2.91413 2.87628 1.93268 1.93305 2.83997 2.84907 2.04778 2.84918 2.04991 2.05106 2.04996 2.05054 2.67647 2.68346 2.58269 2.04571 2.82318 2.65042 2.64422 2.74960 2.91746 2.81352 2.66619 2.85317 2.88643 2.06374 2.63857 2.62948 2.84492 2.62442 2.65609 2.65874 2.60782 2.04881 2.06047 2.06444 2.04972 2.04809 2.63645 2.05103 2.05020 2.06651 2.06484 2.06602 2.06532 2.02068 2.15089 2.05462 2.07060 1.89677 1.90075 1.95138 1.90439 1.95391 1.85535 2.08299 2.07147 1.99608 2.04062 2.04088 2.04545 2.04822 2.08655 2.04288 2.00362 2.06696 2.04028 2.04827 2.07906 1.99913 2.06217 2.15770 2.06294 2.21397 2.01422 2.05478 2.13799 2.08097 2.06392 2.08186 2.07568 2.12546 2.06067 2.03172 2.19027 2.13997 2.06371 2.07948 2.08292 2.20029 1.99996 1.76246 1.93514 1.85844 2.00278 1.97114 1.92271 1.94953 2.23334 2.10008 1.93414 2.11705 2.23184 2.11581 2.08791 2.07870 2.12109 2.04255 2.11945 1.78313 1.89685 1.88758 2.01080 1.97568 1.90171 2.10433 2.07803 2.10080 2.07874 2.10624 2.09820 2.07073 2.11421 2.09820 2.12107 2.08169 2.08018 1.94093 1.89193 1.94874 1.88433 1.91081 1.88503 2.22067 2.01350 2.04862 1.85960 1.86624 1.92537 1.92676 1.90250 1.97951 1.57364 -1.54758 -2.59151 1.67552 -0.46528 1.05023 2.26977 -1.49046 -1.96187 -0.74233 1.78063 -2.82788 0.34378 0.18310 -2.92843 2.92763 -0.19081 -0.09058 3.07416 -0.40126 1.72867 -2.46296 1.67146 -2.48180 -0.39024 -2.56673 -0.43681 1.65475 0.40297 2.53573 -1.68535 -1.66746 0.46530 2.52740 2.56693 -1.58349 0.47862 -2.47293 0.01977 0.05287 2.54557 -0.04247 2.46272 -2.54986 -0.04467 2.53310 -0.00536 -0.01831 -2.55677 -0.10282 3.06583 3.01037 -0.10417 0.12998 -3.03260 -2.98154 0.13907 -0.09313 3.08153 3.02484 -0.08369 3.06797 -0.07089 -0.10042 3.04391 0.00955 -3.11718 -3.10614 0.05031 -0.08836 3.04526 3.07415 -0.07542 -2.97537 0.16327 0.12984 -3.01470 0.23414 -2.87962 -2.87161 0.29781 -0.82143 2.36271 2.32821 -0.77084 -0.02348 3.12562 3.11042 -0.02366 0.24814 -2.91728 -1.83378 1.28398 2.22600 -0.93942 1.10967 -3.10465 -1.03030 3.09233 -1.12199 0.95236 -0.94305 1.12582 -3.08302 -0.00391 3.11992 -3.12374 0.00010 -3.11288 0.03778 0.00306 -3.12946 -0.24655 -2.29946 1.77882 2.91426 0.86136 -1.34355 -0.00247 -3.14025 3.11810 -0.01969 -3.09764 0.04017 0.00162 3.13943 3.10153 -0.06399 0.00157 3.11924 0.05635 -3.09286 -3.10076 0.03322 -0.00391 -3.12159 3.12870 0.01101 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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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0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2.56338 2.57292 2.64496 2.60327 2.34629 2.38909 2.37253 2.76049 2.64077 2.58937 2.91413 2.87628 1.93268 1.93306 2.83997 2.84907 2.04778 2.84918 2.04991 2.05106 2.04996 2.05054 2.67647 2.68346 2.58269 2.04571 2.82318 2.65042 2.64422 2.74960 2.91747 2.81352 2.66619 2.85317 2.88643 2.06374 2.63857 2.62948 2.84492 2.62442 2.65609 2.65874 2.60782 2.04881 2.06047 2.06444 2.04972 2.04809 2.63645 2.05103 2.05020 2.06651 2.06484 2.06602 2.06532 2.02068 2.15089 2.05462 2.07060 1.89677 1.90075 1.95138 1.90439 1.95391 1.85535 2.08299 2.07147 1.99609 2.04062 2.04088 2.04545 2.04822 2.08655 2.04288 2.00362 2.06696 2.04028 2.04827 2.07905 1.99913 2.06217 2.15770 2.06294 2.21397 2.01422 2.05478 2.13799 2.08098 2.06392 2.08186 2.07568 2.12546 2.06067 2.03171 2.19027 2.13997 2.06371 2.07948 2.08292 2.20029 1.99996 1.76246 1.93514 1.85843 2.00278 1.97114 1.92271 1.94953 2.23334 2.10008 1.93414 2.11705 2.23184 2.11581 2.08791 2.07870 2.12109 2.04255 2.11945 1.78313 1.89685 1.88758 2.01080 1.97568 1.90171 2.10433 2.07803 2.10080 2.07874 2.10624 2.09820 2.07073 2.11421 2.09820 2.12107 2.08169 2.08018 1.94093 1.89193 1.94874 1.88433 1.91081 1.88503 2.22067 2.01350 2.04862 1.85960 1.86624 1.92537 1.92676 1.90250 1.97951 1.57364 -1.54757 -2.59151 1.67552 -0.46528 1.05023 2.26977 -1.49046 -1.96187 -0.74233 1.78063 -2.82788 0.34377 0.18310 -2.92843 2.92764 -0.19081 -0.09058 3.07416 -0.40126 1.72867 -2.46296 1.67147 -2.48179 -0.39024 -2.56673 -0.43680 1.65475 0.40296 2.53572 -1.68536 -1.66747 0.46529 2.52739 2.56693 -1.58349 0.47861 -2.47293 0.01977 0.05287 2.54557 -0.04247 2.46272 -2.54985 -0.04467 2.53310 -0.00535 -0.01831 -2.55677 -0.10281 3.06583 3.01038 -0.10417 0.12998 -3.03260 -2.98154 0.13907 -0.09313 3.08153 3.02484 -0.08369 3.06796 -0.07089 -0.10042 3.04391 0.00955 -3.11718 -3.10614 0.05031 -0.08836 3.04526 3.07415 -0.07542 -2.97537 0.16327 0.12985 -3.01470 0.23413 -2.87963 -2.87162 0.29780 -0.82143 2.36271 2.32820 -0.77084 -0.02348 3.12563 3.11042 -0.02366 0.24814 -2.91728 -1.83378 1.28398 2.22600 -0.93942 1.10967 -3.10465 -1.03030 3.09233 -1.12199 0.95236 -0.94304 1.12582 -3.08301 -0.00391 3.11992 -3.12374 0.00010 -3.11288 0.03778 0.00306 -3.12946 -0.24655 -2.29945 1.77883 2.91427 0.86136 -1.34354 -0.00246 -3.14025 3.11810 -0.01969 -3.09764 0.04017 0.00162 3.13943 3.10153 -0.06399 0.00158 3.11924 0.05635 -3.09286 -3.10076 0.03322 -0.00391 -3.12159 3.12870 0.01101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000022 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.186888e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 29 31 31 31 15 31 18 30 30 9 12 13 19 24 32 33 10 11 34 11 35 36 37 38 14 15 16 39 18 23 17 18 30 22 25 20 29 40 21 27 24 26 26 28 25 41 42 43 44 45 28 46 47 48 49 50 51 1.3565 1.3615 1.3997 1.3776 1.2416 1.2643 1.2555 1.4608 1.3974 1.3702 1.5421 1.5221 1.0227 1.0229 1.5028 1.5077 1.0836 1.5077 1.0848 1.0854 1.0848 1.0851 1.4163 1.42 1.3667 1.0825 1.494 1.4025 1.3993 1.455 1.5439 1.4888 1.4109 1.5098 1.5274 1.0921 1.3963 1.3915 1.5055 1.3888 1.4055 1.4069 1.38 1.0842 1.0904 1.0925 1.0847 1.0838 1.3951 1.0854 1.0849 1.0936 1.0927 1.0933 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 9 9 12 19 19 19 24 24 32 7 7 7 10 11 9 9 11 11 35 9 9 10 10 37 7 7 14 7 7 16 12 12 18 3 3 12 13 13 18 15 15 22 4 4 14 8 8 8 20 20 29 19 19 21 20 20 24 17 17 26 14 14 25 8 8 8 21 21 42 17 17 23 21 21 22 20 20 28 22 22 27 19 19 19 48 48 49 5 5 6 1 1 1 2 2 3 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 31 12 13 13 24 32 33 32 33 33 10 11 34 34 34 35 36 35 36 36 37 38 37 38 38 14 15 15 16 39 39 18 23 23 12 17 17 18 30 30 22 25 25 14 16 16 20 29 40 29 40 40 21 27 27 24 26 26 26 28 28 25 41 41 21 42 43 42 43 43 23 44 44 22 45 45 28 46 46 27 47 47 48 49 50 49 50 50 6 16 16 2 3 51 3 51 51 115.7765 123.2367 117.7211 118.6367 108.6768 108.9048 111.8059 109.1135 111.9507 106.3037 119.3466 118.6868 114.3672 116.9188 116.934 117.1956 117.3541 119.5508 117.0485 114.7988 118.4279 116.8997 117.3572 119.1211 114.5417 118.1536 123.6272 118.1976 126.8511 115.4063 117.7301 122.4977 119.2311 118.2538 119.282 118.9276 121.7798 118.0679 116.4087 125.493 122.611 118.2419 119.1456 119.3427 126.0676 114.5895 100.9815 110.8754 106.4806 114.7509 112.9382 110.163 111.6996 127.9608 120.3258 110.8181 121.298 127.8748 121.2269 119.6285 119.1005 121.5296 117.0295 121.4353 102.1657 108.6813 108.1501 115.2104 113.1979 108.96 120.5691 119.0626 120.3669 119.1028 120.6786 120.2182 118.6443 121.1356 120.2181 121.5282 119.2721 119.1857 111.2071 108.3996 111.6544 107.9644 109.4811 108.0042 127.2352 115.365 117.3774 106.5474 106.9279 110.3158 110.395 109.0049 113.4174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 15 15 15 12 12 12 13 13 13 9 9 13 13 9 9 12 12 24 24 24 32 32 32 33 33 33 19 19 19 32 32 32 33 33 33 7 7 34 34 7 7 34 34 35 35 36 36 7 7 15 15 7 7 14 14 7 7 39 39 12 12 23 23 12 12 18 18 3 3 12 12 13 13 30 30 13 13 18 18 15 15 25 25 15 15 22 22 8 8 29 29 40 40 8 8 8 20 20 20 40 40 40 19 19 27 27 19 19 21 21 20 20 20 26 26 26 20 20 24 24 17 17 28 28 17 17 26 26 14 14 41 41 20 20 46 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 27 27 27 15 15 31 31 31 9 9 9 9 9 9 12 12 12 12 13 13 13 13 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 17 17 17 17 18 18 18 18 30 30 30 30 22 22 22 22 25 25 25 25 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 21 21 21 21 27 27 27 27 24 24 24 24 24 24 26 26 26 26 26 26 26 26 28 28 28 28 25 25 25 25 28 28 28 12 17 1 2 51 10 11 34 10 11 34 14 15 14 15 16 39 16 39 20 29 40 20 29 40 20 29 40 21 42 43 21 42 43 21 42 43 35 36 35 36 37 38 37 38 37 38 37 38 18 23 18 23 3 17 3 17 18 30 18 30 4 16 4 16 25 41 25 41 22 25 22 25 4 14 4 14 5 6 5 6 26 28 26 28 23 44 23 44 21 27 21 27 21 27 48 49 50 48 49 50 48 49 50 24 26 24 26 28 46 28 46 8 42 43 8 42 43 22 45 22 45 21 45 21 45 27 47 27 47 17 44 17 44 22 47 22 90.1628 -88.6695 -148.4827 96.0003 -26.6588 60.1736 130.0481 -85.3971 -112.4067 -42.5322 102.0226 -162.0254 19.6971 10.4907 -167.7868 167.7411 -10.9325 -5.1898 176.1365 -22.9906 99.0452 -141.1174 95.7677 -142.1965 -22.3591 -147.063 -25.0272 94.8102 23.0883 145.2867 -96.5636 -95.5386 26.6598 144.8095 147.0745 -90.727 27.4227 -141.6884 1.1328 3.0291 145.8503 -2.4334 141.1034 -146.0961 -2.5593 145.1361 -0.3069 -1.0492 -146.4922 -5.891 175.659 172.4816 -5.9685 7.4471 -173.7551 -170.8297 7.9681 -5.3359 176.5587 173.3105 -4.7949 175.7817 -4.0614 -5.7538 174.4031 0.5473 -178.6012 -177.9687 2.8828 -5.0624 174.4808 176.1357 -4.3211 -170.4763 9.3545 7.4394 -172.7297 13.4153 -164.9902 -164.5313 17.0632 -47.0644 135.3735 133.3963 -44.1657 -1.3454 179.0851 178.2141 -1.3555 14.2176 -167.1476 -105.0679 73.5668 127.5407 -53.8245 63.5794 -177.8836 -59.0319 177.1776 -64.2854 54.5663 -54.0325 64.5045 -176.6438 -0.2239 178.7585 -178.9769 0.0055 -178.355 2.1648 0.1754 -179.3048 -14.1266 -131.7494 101.9188 166.975 49.3522 -76.9796 -0.1413 -179.9232 178.6537 -1.1283 -177.4816 2.3014 0.0931 179.8761 177.7044 -3.6666 0.0902 178.7192 3.2284 -177.2077 -177.6605 1.9034 -0.224 -178.8542 179.2611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 51 51 51 1.00e+00 60 F 0.3243308 0.0738240 0.0657899 1 -1498.57773643 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 5.04D-14 1.00D-09 XBig12= 3.48D+02 8.71D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 4.75D+01 8.85D-01. 153 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 3.51D-01 5.89D-02. 153 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.71D-03 3.04D-03. 153 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 3.91D-06 1.49D-04. 117 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 4.66D-09 3.99D-06. 29 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 5.15D-12 1.53D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 5.40D-15 4.93D-09. 1 vectors produced by pass 8 Test12= 5.04D-14 1.00D-09 XBig12= 4.36D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 915 with 156 vectors. Isotropic polarizability for W= 0.000000 363.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT26298.800S 2019-05-23T19:11:13.000 -19.04946 -14.47414 -14.40134 -10.40556 -10.27649 -10.26918 -10.26885 -10.25502 -10.25284 -10.24275 -10.23571 -10.22939 -10.22280 -10.22123 -10.22063 -10.22036 -10.21059 -10.21037 -10.20723 -10.20440 -10.20187 -10.19955 -10.19739 -10.19682 -10.19478 -10.17112 -1.27199 -1.20487 -1.09244 -1.02918 -1.00282 -0.98864 -0.98168 -0.89479 -0.88856 -0.87229 -0.85479 -0.81763 -0.80451 -0.78519 -0.77382 -0.75772 -0.74625 -0.71498 -0.70142 -0.67516 -0.65267 -0.64103 -0.63942 -0.61577 -0.61056 -0.60405 -0.60327 -0.59704 -0.57461 -0.56513 -0.55558 -0.55067 -0.53958 -0.53134 -0.51592 -0.50827 -0.50051 -0.48783 -0.47601 -0.47364 -0.46799 -0.46005 -0.45481 -0.45003 -0.44715 -0.44050 -0.43700 -0.43224 -0.43052 -0.42770 -0.42411 -0.41317 -0.41062 -0.40232 -0.39885 -0.39526 -0.39240 -0.38062 -0.37668 -0.37522 -0.37321 -0.37095 -0.36695 -0.36295 -0.35901 -0.35683 -0.35505 -0.34052 -0.33217 -0.30548 -0.30004 -0.28001 -0.26727 -0.26200 -0.24104 -0.23745 -0.21251 -0.20928 -0.20283 -0.19121 -0.05680 -0.03074 -0.02540 -0.00964 0.01013 0.03198 0.06423 0.07014 0.07577 0.08934 0.09575 0.10469 0.10700 0.10787 0.11846 0.12111 0.12345 0.12558 0.12992 0.13889 0.14151 0.14527 0.15319 0.15857 0.16284 0.16734 0.16945 0.17024 0.17250 0.17992 0.18629 0.19254 0.19483 0.20661 0.21359 0.21927 0.22642 0.23096 0.23616 0.24258 0.24501 0.25694 0.26537 0.27541 0.28082 0.28690 0.30563 0.30782 0.30935 0.31770 0.33342 0.34061 0.36164 0.37345 0.37683 0.39560 0.40545 0.43864 0.44263 0.44750 0.45242 0.46201 0.46725 0.47432 0.47740 0.48546 0.49345 0.49406 0.49891 0.50170 0.50380 0.51835 0.52701 0.52998 0.53413 0.54085 0.54638 0.55209 0.55379 0.56129 0.56648 0.57206 0.57814 0.58308 0.58926 0.59532 0.60086 0.60212 0.60592 0.61201 0.61364 0.62101 0.62782 0.63233 0.63558 0.64115 0.64636 0.64934 0.65246 0.65920 0.66873 0.67534 0.68575 0.69020 0.69467 0.70783 0.70908 0.71296 0.72179 0.73504 0.74535 0.75210 0.75400 0.76342 0.77346 0.78371 0.78778 0.78928 0.79139 0.79557 0.79719 0.80922 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1.84854 1.84994 1.86176 1.86221 1.86327 1.87128 1.87616 1.88158 1.89121 1.89409 1.89794 1.90327 1.92066 1.93021 1.93376 1.93998 1.94188 1.95441 1.96067 1.96557 1.97055 1.98680 1.99014 1.99106 2.00569 2.01085 2.01638 2.02017 2.02569 2.03748 2.04096 2.04497 2.05705 2.06449 2.06675 2.07411 2.07760 2.08177 2.08981 2.09561 2.10582 2.11179 2.11671 2.13528 2.13946 2.14095 2.14596 2.15819 2.16119 2.16872 2.17890 2.19621 2.20066 2.21586 2.22904 2.23617 2.24026 2.24956 2.25872 2.27343 2.27622 2.28224 2.28704 2.29418 2.29929 2.31135 2.31773 2.32410 2.32847 2.35037 2.36310 2.36944 2.38711 2.39648 2.41580 2.41714 2.42015 2.42652 2.42976 2.44094 2.46093 2.46469 2.46864 2.47415 2.47653 2.48558 2.49936 2.50426 2.50921 2.52693 2.54069 2.54390 2.54928 2.55838 2.56794 2.57899 2.58938 2.59342 2.59714 2.60726 2.61568 2.62086 2.62771 2.63079 2.64807 2.65733 2.66876 2.66974 2.67910 2.68469 2.68895 2.69620 2.70327 2.71609 2.72170 2.73905 2.75765 2.76046 2.76713 2.77599 2.78822 2.79129 2.80123 2.80678 2.81782 2.82654 2.82914 2.83754 2.84589 2.85179 2.85852 2.87210 2.88942 2.90783 2.91934 2.93495 2.93940 2.94679 2.95748 2.96876 2.98143 2.98926 2.99470 3.04226 3.05055 3.06631 3.07211 3.08653 3.12184 3.13591 3.16598 3.18924 3.19788 3.21735 3.23039 3.24560 3.25103 3.28243 3.29013 3.30391 3.32384 3.33209 3.34438 3.35310 3.37781 3.38618 3.40739 3.42947 3.44372 3.46790 3.47271 3.48813 3.58068 3.60962 3.71143 3.77856 3.90603 4.00298 4.08010 4.11044 4.13042 4.13877 4.14353 4.14816 4.17664 4.20831 4.22404 4.28763 4.34437 4.36866 4.39161 4.40419 4.41792 4.43269 4.44312 4.46906 4.52585 4.56330 4.57228 4.59406 4.62022 4.63277 4.67016 4.78888 4.83936 4.93266 5.00354 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 F F O O O O N N C 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 -0.277815 -0.283415 -0.536979 -0.585433 -0.666345 -0.648651 -0.574963 -0.497065 0.042866 -0.218415 -0.246885 0.326493 0.100956 -0.001921 0.217676 -0.086505 0.049649 0.351642 -0.047303 0.114922 0.072253 0.048955 -0.126106 -0.128346 -0.136286 -0.129689 -0.135896 -0.116916 -0.326348 0.474732 0.657600 0.380921 0.372087 0.136241 0.130201 0.134464 0.138151 0.135132 0.138433 0.185844 0.109847 0.195036 0.200948 0.113554 0.124910 0.126371 0.119638 0.147346 0.158229 0.144177 0.122007 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F F O O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.277815 -0.283415 -0.536979 -0.585433 -0.666345 -0.648651 -0.574963 0.255943 0.179108 0.046250 0.026399 0.326493 0.239389 -0.001921 0.217676 -0.086505 0.049649 0.351642 0.138541 0.114922 0.072253 0.048955 -0.016259 0.267638 -0.022733 -0.004778 -0.009525 0.002722 0.123404 0.474732 0.779606 0.00000 410.360 100.964 379.920 20.181 -108.472 301.632 461.796 74.315 420.484 44.249 -127.732 382.629 -6.0886 -0.0008 -0.0007 -0.0005 7.1505 9.0151 26.9203 28.4874 34.3368 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5290 28.3954 34.2863 38.4335 41.1495 50.5352 72.8711 84.4277 90.8800 93.9233 105.2873 113.9743 137.3725 152.1000 170.3281 182.8204 200.9777 215.5338 248.1570 256.8304 262.0837 270.0876 282.6485 315.2554 325.8677 361.9521 388.1406 391.7464 397.9682 426.3164 427.0814 441.7591 448.5098 478.3418 481.1163 502.8871 523.5101 549.4151 553.8068 585.1635 588.6276 594.2436 636.4320 652.3172 676.4763 690.3446 709.1685 719.2219 730.2890 745.7570 767.7191 769.0915 780.5369 789.6130 801.9161 810.7084 826.8460 848.4668 850.4072 866.7734 870.5631 888.9821 907.7024 910.7230 923.9714 940.5839 972.2618 975.1972 979.3874 994.6310 1000.1251 1001.9364 1034.9073 1038.6028 1067.7736 1080.4341 1087.4023 1092.1692 1099.2279 1110.9787 1126.0686 1133.0441 1142.3450 1146.9393 1157.2625 1170.3570 1192.7916 1198.9401 1221.8370 1227.3976 1232.9068 1244.3923 1249.7792 1255.7059 1297.7580 1301.5237 1310.3661 1329.3975 1340.8380 1363.1241 1364.5201 1368.2040 1375.8232 1387.4018 1396.5844 1399.3523 1400.5228 1409.2386 1423.5369 1435.8947 1458.5798 1472.8609 1478.3866 1498.4211 1501.9745 1504.4016 1510.5365 1513.5206 1540.5484 1573.6646 1628.2131 1633.4615 1642.3835 1656.3626 1669.9381 1675.4769 1713.0700 3062.0455 3102.1453 3117.7110 3124.9098 3142.5870 3150.4934 3151.0489 3154.6816 3162.5019 3199.6666 3201.5681 3205.4453 3214.3059 3222.2995 3222.5915 3234.0108 3238.7859 3245.9320 3467.1466 3526.4221 6.6120 8.1753 5.4475 5.0982 7.5361 8.0133 5.6253 5.0345 4.0444 8.1806 3.9029 3.1107 5.4468 4.3852 5.1119 5.2316 4.8077 2.7570 6.4852 1.6244 5.3490 3.0741 3.3876 4.4527 5.9574 6.5580 3.6118 6.8382 4.8998 3.9496 5.0718 4.2772 3.7249 4.3265 5.4471 6.9999 4.1956 5.4555 6.3081 5.7470 5.9444 5.0162 4.2009 6.3621 6.1510 4.0584 5.8619 5.8859 4.7901 4.1322 2.3245 3.8411 5.4450 2.0154 2.4412 4.2756 3.7483 1.3282 1.5249 2.1580 2.1808 2.0798 1.6017 3.9471 3.3897 4.4184 2.0239 2.0214 1.3757 1.3377 3.6886 2.4696 2.3084 1.9089 1.3468 1.8163 3.0916 1.7333 3.4069 2.5338 1.5974 3.2549 2.1011 1.4506 1.9145 1.6253 1.7614 1.3705 2.5166 2.2133 1.3110 1.8197 2.8647 1.2402 3.1611 2.6910 1.8093 2.4567 3.8027 3.2866 1.5900 4.9021 2.0581 1.5343 2.3268 1.2487 1.3438 1.5058 1.3896 1.2252 4.0516 1.0940 4.6146 1.1084 1.0632 3.0836 1.4234 1.0899 3.0382 6.8398 7.0885 7.4531 7.7201 1.0744 6.7421 10.8974 12.0638 1.0356 1.0613 1.0890 1.0885 1.1036 1.1029 1.0515 1.0591 1.1089 1.0885 1.0899 1.0888 1.0948 1.0923 1.0936 1.1183 1.0934 1.1150 1.0544 1.0960 0.0027 0.0039 0.0038 0.0044 0.0075 0.0121 0.0176 0.0211 0.0197 0.0425 0.0255 0.0238 0.0606 0.0598 0.0874 0.1030 0.1144 0.0755 0.2353 0.0631 0.2165 0.1321 0.1595 0.2607 0.3727 0.5062 0.3206 0.6183 0.4572 0.4229 0.5450 0.4918 0.4415 0.5833 0.7429 1.0430 0.6775 0.9702 1.1399 1.1594 1.2135 1.0436 1.0025 1.5950 1.6584 1.1396 1.7369 1.7939 1.5052 1.3540 0.8072 1.3386 1.9545 0.7403 0.9249 1.6557 1.5098 0.5634 0.6497 0.9552 0.9738 0.9684 0.7775 1.9289 1.7050 2.3031 1.1272 1.1326 0.7774 0.7797 2.1738 1.4607 1.4567 1.2132 0.9047 1.2492 2.1538 1.2181 2.4254 1.8426 1.1934 2.4620 1.6155 1.1243 1.5107 1.3116 1.4765 1.1607 2.2136 1.9645 1.1741 1.6602 2.6363 1.1521 3.1367 2.6858 1.8304 2.5581 4.0281 3.5981 1.7443 5.4067 2.2954 1.7400 2.6739 1.4407 1.5530 1.7619 1.6592 1.4883 5.0786 1.3983 5.9424 1.4663 1.4131 4.1118 1.9136 1.4710 4.2483 9.9796 11.0721 11.7166 12.2694 1.7367 11.0777 18.0240 20.8587 5.7207 6.0176 6.2364 6.2626 6.4217 6.4500 6.1512 6.2098 6.5345 6.5661 6.5821 6.5911 6.6643 6.6825 6.6913 6.8910 6.7575 6.9218 7.4678 8.0303 0.6061 3.0836 1.7161 0.3312 8.1333 5.4932 0.2217 5.1680 0.4035 1.8968 3.3789 5.9537 6.1114 2.8044 10.7622 4.9495 3.9942 3.3062 8.2456 0.7377 5.7984 0.1812 5.4857 2.2132 5.2424 1.1442 6.6927 9.0821 2.4415 12.7076 8.9478 4.4152 7.1791 3.8480 6.2450 17.8799 1.5632 0.2789 17.3989 9.4698 2.8323 7.3192 1.6401 12.9704 13.9034 5.2664 9.1660 4.9105 84.3967 6.4442 10.2317 18.1528 3.2942 34.4935 37.4136 39.6819 82.3510 20.3181 32.6855 2.8422 6.8385 6.6514 19.7818 1.4075 0.5667 23.2263 2.6515 23.4807 1.6718 0.4391 6.7200 11.2602 15.3467 18.5998 17.4187 23.2543 386.3786 131.0230 238.4387 342.2520 2.2491 97.8320 11.1676 46.6822 10.0190 17.3737 7.8210 1.5585 92.4084 50.3186 14.3077 50.4971 52.2709 11.7215 322.5386 15.3731 11.9941 8.6632 81.6473 217.5941 113.6728 472.4515 34.9087 62.3724 56.5309 16.2004 78.8759 107.6290 52.9430 12.3667 207.3973 4.1272 91.6503 7.6950 0.9358 23.8752 21.0758 8.9386 32.6311 127.2795 44.2415 89.4498 139.6717 108.0202 19.4454 29.9456 1269.1405 17.6824 9.3649 3.7920 38.3200 22.2568 13.4798 17.0313 5.6770 1.2380 10.2876 15.6979 2.4279 11.4560 6.5698 6.4454 0.2950 6.7022 21.7756 106.5044 111.2996 0.02 -0.15 -0.04 0.00 0.09 -0.11 0.03 -0.07 -0.06 -0.00 0.04 0.03 -0.13 0.16 0.22 -0.04 0.05 0.05 0.01 -0.02 -0.01 -0.08 0.11 0.16 0.04 -0.05 -0.05 0.06 -0.03 -0.11 0.04 -0.02 -0.08 0.03 -0.04 -0.04 -0.02 0.02 0.03 0.03 -0.03 -0.03 0.04 -0.06 -0.06 -0.03 0.04 0.05 0.05 -0.08 -0.07 0.00 0.02 0.02 -0.05 0.08 0.07 -0.02 0.03 0.00 -0.03 0.01 0.06 0.03 -0.05 -0.07 0.05 -0.06 -0.06 -0.06 0.05 0.17 0.07 -0.08 -0.08 -0.00 -0.03 0.03 0.01 -0.00 -0.10 0.03 -0.04 -0.13 -0.04 0.01 0.11 -0.07 0.09 0.11 0.07 -0.03 -0.06 -0.11 0.18 0.14 -0.09 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