Gaussian 16 31-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 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 0 228.99959999999987 AuxInfo=1/0/N:24,25,27,28,12,16,1,6,29,2,5,23,26,3,4,21,22,20,11/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3,19.4/rA:48nC3C3C3C3C3C3HHHHN4CHHHCHHHBCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s11;/rC:-.8209,1.0007,.387;.5587,.8905,.3022;1.3922,2.0169,.1968;.7387,3.2449,.1696;-.6388,3.3863,.2651;-1.4256,2.2518,.3764;-1.4262,.1054,.465;1.0021,-.0986,.3153;-1.1074,4.3634,.2523;-2.5014,2.3476,.4524;1.5438,4.4903,.0355;1.5011,5.3447,1.2658;1.7415,4.7271,2.1266;2.2226,6.1522,1.1524;.4977,5.7521,1.3671;1.1863,5.2853,-1.1842;1.1937,4.6224,-2.0451;.1953,5.7099,-1.0441;1.9192,6.0817,-1.303;2.962,1.7495,.1269;3.7613,1.5256,1.4816;3.6523,1.5812,-1.2915;5.2812,1.7116,1.286;3.289,2.4459,2.6184;3.4742,.0657,1.9239;5.1854,1.7387,-1.2229;3.2942,.1303,-1.7198;3.1011,2.5223,-2.3731;5.824,1.0908,.0022;5.8037,1.3074,2.161;5.5082,2.7866,1.267;3.5037,3.4983,2.4019;2.2179,2.3384,2.8147;3.8227,2.205,3.5438;4.0309,-.1345,2.8456;2.4156,-.0944,2.1421;3.7868,-.6755,1.1854;5.6271,1.3397,-2.1438;5.4306,2.8098,-1.2082;2.2159,-.0059,-1.8373;3.7597,-.0698,-2.6907;3.6582,-.6251,-1.0203;3.3433,3.5722,-2.1654;3.558,2.2929,-3.3415;2.0177,2.4222,-2.4894;6.9082,1.2259,-.0394;5.6534,.0086,-.003;2.5135,4.1975,-.0897; NProcShared=9 Mem=20GB OldChk=E:\Documents\Gaussian\BenzoFLP\Me_cycloMe2\H+\Me_cycloMe2-H+.chk Chk=Me_cycloMe2-H+_p.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_cycloMe2-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_cycloMe2-H+_p.chk" Charge = 1 Multiplicity = 1 Berny optimization. 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2.83109 2.83187 1.92780 2.05314 2.05810 2.05558 2.05353 2.05403 2.05734 3.00466 2.99940 2.91763 2.90578 2.93378 2.91451 2.94000 2.90326 2.88259 2.07185 2.07628 2.07090 2.06778 2.06986 2.06948 2.06447 2.06412 2.88368 2.07210 2.07643 2.06567 2.06949 2.06360 2.07465 2.06938 2.06799 2.06619 2.07008 2.09897 2.08855 2.09567 2.13176 2.06889 2.08250 2.01410 2.03996 2.22907 2.15949 2.07670 2.04696 2.07833 2.11790 2.08696 2.08343 2.10740 2.09235 1.96413 1.97351 1.85686 1.94151 1.86939 1.84937 1.89457 1.89727 1.89182 1.93632 1.91966 1.92327 1.89673 1.89966 1.89203 1.92611 1.93071 1.91787 2.07814 2.07399 2.12587 1.95071 1.97518 1.86038 1.89673 1.90826 1.86980 1.96663 1.80918 1.99898 1.91312 1.90273 1.86739 1.99196 1.90016 1.90024 1.93097 1.88520 1.84970 1.94821 1.95702 1.91838 1.90148 1.85665 1.87809 1.89371 1.95270 1.97664 1.87326 1.87438 1.88886 1.99121 1.90253 1.89852 1.92994 1.88524 1.85088 1.95228 1.89334 1.97463 1.87778 1.88756 1.87436 1.95658 1.92180 1.95361 1.84795 1.90614 1.87296 1.93057 1.91203 1.93002 1.90924 1.93010 1.85010 -0.00880 -3.14120 3.13663 0.00424 0.01487 -3.13051 -3.13058 0.00723 -0.01040 3.14112 3.12193 -0.00974 0.02477 -3.12564 -3.12801 0.00475 -1.40897 1.62542 1.74396 -1.50483 -0.01945 3.12609 3.13083 -0.00682 -1.91549 2.14950 0.12660 1.21785 -1.00035 -3.02325 -0.00136 -3.13921 3.13636 -0.00149 0.90633 3.01427 -1.17835 3.14146 -1.03378 1.05678 -1.12829 0.97965 3.07022 -0.87324 1.22503 -2.97258 -3.10332 -1.00504 1.08053 1.15410 -3.03081 -0.94524 -2.85869 -0.71040 1.34048 0.39342 2.54171 -1.69060 2.87452 -1.34183 0.68627 -0.37733 1.68951 -2.56558 -0.72839 -2.89508 1.37908 -2.92059 1.19591 -0.81312 1.32714 -0.83954 -2.84858 -1.18007 0.95909 3.04729 0.99778 3.13693 -1.05805 3.05776 -1.08627 1.00193 3.08435 -1.13548 1.00502 0.97297 3.03633 -1.10635 -1.07948 0.98388 3.12438 0.69071 2.85734 -1.41506 -1.31419 0.85244 2.86322 2.93030 -1.18626 0.82452 1.09501 -3.11973 -1.04193 -3.08471 -1.01627 1.06153 -1.02389 1.04454 3.12234 1.20280 -3.02797 -0.94613 -1.01855 1.03386 3.11570 -3.08614 -1.03373 1.04811 1.08281 -3.09438 -1.06145 -3.05031 -0.94431 1.08862 -1.03302 1.07298 3.10591 -1.05774 3.11778 1.08646 3.07359 0.96593 -1.06538 1.05542 -1.05224 -3.08356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.001453 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.407842e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 2 6 7 3 8 4 20 5 11 6 9 10 12 16 48 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 29 38 39 40 41 42 43 44 45 46 47 1.3865 1.3895 1.0834 1.4053 1.0838 1.3914 1.595 1.3881 1.4884 1.3849 1.0836 1.0826 1.4981 1.4986 1.0201 1.0865 1.0891 1.0878 1.0867 1.087 1.0887 1.59 1.5872 1.5439 1.5377 1.5525 1.5423 1.5558 1.5363 1.5254 1.0964 1.0987 1.0959 1.0942 1.0953 1.0951 1.0925 1.0923 1.526 1.0965 1.0988 1.0931 1.0951 1.092 1.0979 1.0951 1.0943 1.0934 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 16 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 21 21 21 35 35 36 22 22 22 29 29 38 22 22 22 40 40 41 22 22 22 43 43 44 23 23 23 26 26 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 48 16 48 48 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 29 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 26 46 47 46 47 47 120.2615 119.6649 120.0732 122.1404 118.539 119.3186 115.4008 116.8837 127.7126 123.7295 118.9866 117.2821 119.0796 121.3436 119.5764 119.3716 120.745 119.8831 112.5389 113.075 106.3897 111.2361 107.106 105.9646 108.5509 108.7037 108.3904 110.9465 109.9907 110.1937 108.6802 108.8381 108.4061 110.3542 110.6231 109.8863 119.0701 118.8282 121.8051 111.7672 113.1681 106.5912 108.6776 109.3342 107.1327 112.6782 103.6617 114.532 109.6133 109.0176 106.9941 114.1295 108.8705 108.8763 110.6365 108.0153 105.9801 111.6232 112.1292 109.9158 108.9444 106.3809 107.6067 108.5015 111.8821 113.2532 107.3308 107.393 108.2233 114.0877 109.0064 108.7782 110.5771 108.0162 106.0477 111.8573 108.4809 113.1369 107.5889 108.15 107.3925 112.1045 110.1099 111.9349 105.8795 109.2134 107.3127 110.6136 109.5523 110.5814 109.3919 110.5854 106.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 48 48 48 4 4 4 12 12 12 48 48 48 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 22 22 22 38 38 38 39 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 48 12 16 48 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 29 38 39 29 38 39 29 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 26 46 47 26 46 47 26 46 47 23 46 47 23 46 47 23 46 -0.503 -179.9783 179.7157 0.2403 0.8494 -179.366 -179.3702 0.4144 -0.5951 179.9712 178.8763 -0.5574 1.4179 -179.088 -179.2206 0.2735 -80.7386 93.122 99.908 -86.2314 -1.1141 179.1111 179.3839 -0.391 -109.7545 123.1552 7.2472 69.7721 -57.3183 -173.2262 -0.0764 -179.8629 179.7025 -0.084 51.9185 172.6974 -67.5263 179.982 -59.239 60.5373 -64.6562 56.1227 175.899 -49.9859 70.2323 -170.2747 -177.76 -57.5419 61.9511 66.1746 -173.6073 -54.1143 -163.7829 -40.6928 76.8137 22.5467 145.6368 -96.8566 164.6912 -76.8871 39.3166 -21.6236 96.7981 -146.9982 -41.7367 -165.8771 79.0137 -167.34 68.5196 -46.5896 76.0345 -48.1059 -163.2151 -67.612 54.9487 174.5947 57.1698 179.7305 -60.6235 175.1989 -62.2404 57.4055 176.728 -65.0487 57.5927 55.7566 173.9799 -63.3787 -61.8438 56.3795 179.0209 39.576 163.7136 -81.0769 -75.2996 48.838 164.0475 167.8918 -67.9705 47.239 62.7311 -178.7557 -59.7073 -176.7492 -58.236 60.8125 -58.674 59.8392 178.8877 68.8869 -173.5191 -54.2385 -58.3843 59.2097 178.4903 -176.8477 -59.2537 60.0269 62.0404 -177.2935 -60.8143 -174.7714 -54.1053 62.3739 -59.1882 61.4779 177.9571 -60.6039 178.6345 62.2484 176.1055 55.3439 -61.0422 60.473 -60.2886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 5 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 48 48 48 1.00e+00 60 F 0.000000 1.386593 0.000000 2.442772 1.405249 0.000000 2.741568 2.364926 1.391280 0.000000 2.395726 2.768480 2.450556 1.388079 0.000000 1.389657 2.407490 2.833327 2.390230 1.385120 0.000000 1.083473 2.140729 3.416073 3.824957 3.380000 2.148227 0.000000 2.130048 1.084046 2.154418 3.356951 3.852265 3.379661 2.441528 0.000000 3.377585 3.852119 3.428829 2.160059 1.083640 2.139018 4.275181 4.935883 0.000000 2.154596 3.392545 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2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 H 1S 2S 3S 4S 5PX 5PY 5PZ 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 45 H 1S 2S 3S 4S 5PX 5PY 5PZ 46 H 1S 2S 3S 4S 5PX 5PY 5PZ 47 H 1S 2S 3S 4S 5PX 5PY 5PZ 48 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10443 0.88462 0.23840 0.23696 0.16233 0.75756 0.53270 0.53158 0.41938 0.47024 0.18740 0.21974 0.35060 0.12350 0.08766 0.05707 0.03304 0.00377 0.00873 0.00622 0.01807 0.02204 1.10443 0.88461 0.23685 0.23133 0.16850 0.75454 0.52662 0.52282 0.42870 0.46071 0.20266 0.25338 0.37475 -0.39798 0.08825 0.08022 -0.04360 0.00403 0.00923 0.00479 0.02037 0.02108 1.10445 0.88450 0.24501 0.22739 0.16207 0.75097 0.56153 0.51767 0.41518 0.45976 0.20238 0.17124 0.35093 -0.25449 -0.38653 -0.07126 -0.18244 0.00413 0.00823 0.01127 0.01575 0.01488 1.10448 0.88459 0.22915 0.19919 0.20009 0.74973 0.51666 0.47254 0.49712 0.42823 0.16303 0.09500 0.40278 -0.13134 0.14325 -0.02799 -0.03211 0.00594 0.01168 0.01024 0.02518 0.03299 1.10436 0.88463 0.23385 0.23719 0.17258 0.75278 0.52267 0.52846 0.44031 0.44409 0.13817 0.26369 0.36598 -0.12253 -0.10919 0.13824 0.02913 0.00416 0.01114 0.00514 0.02075 0.01574 1.10441 0.88465 0.23538 0.23755 0.16617 0.75584 0.52899 0.53237 0.42901 0.46321 0.26448 0.15136 0.34872 0.32258 0.13930 -0.05833 -0.00222 0.00389 0.00430 0.01047 0.02226 0.01770 0.27108 0.48736 0.00593 -0.05679 0.00749 0.01154 0.00536 0.27309 0.47895 0.01364 -0.07808 0.00606 0.01327 0.00566 0.27120 0.48580 0.02189 -0.05566 0.00666 0.01296 0.00593 0.27099 0.48720 0.00253 -0.05159 0.01495 0.00418 0.00557 1.09544 0.89596 0.26538 0.25979 0.25647 0.86160 0.61067 0.60935 0.60475 0.67753 0.42154 0.39373 0.38615 -0.41770 0.11806 -0.00059 -0.01608 0.00908 0.00503 0.00971 0.00766 0.00683 1.10440 0.88473 0.23578 0.21292 0.18742 0.74311 0.55280 0.51009 0.46238 0.53328 0.35338 0.27095 0.19237 0.06611 0.01535 -0.02006 -0.03501 0.01326 0.00475 0.01849 0.00679 0.01135 0.26971 0.46452 0.00974 0.06187 0.00566 0.00716 0.01030 0.26983 0.46940 -0.00548 -0.00875 0.00844 0.01005 0.00330 0.27050 0.46419 -0.00202 0.00068 0.01260 0.00560 0.00378 1.10440 0.88475 0.23087 0.21550 0.18993 0.74202 0.54342 0.51586 0.46717 0.54048 0.34257 0.28084 0.19581 0.09784 0.00717 -0.00890 -0.04582 0.01279 0.00555 0.01778 0.00619 0.01243 0.26995 0.46211 0.00145 0.03376 0.00470 0.00749 0.01021 0.27088 0.46481 0.00708 0.00843 0.01256 0.00609 0.00355 0.26999 0.46795 -0.00470 0.00025 0.00832 0.00959 0.00380 1.13295 0.85329 0.19458 0.03078 0.22536 0.66139 0.41254 0.08774 0.45302 0.49395 0.02446 0.02331 0.09267 0.58841 0.40109 0.21271 0.59876 0.03191 0.03217 0.01659 0.01915 0.00983 1.10439 0.88505 0.21020 0.19726 0.21832 0.72039 0.50768 0.49012 0.52354 0.51008 0.29432 0.29671 0.31982 -0.27352 0.01703 0.03180 0.07834 0.01339 0.01304 0.01177 0.01728 0.01190 1.10438 0.88505 0.20943 0.19591 0.22079 0.72071 0.50535 0.48755 0.52745 0.50513 0.29252 0.29594 0.31952 -0.31442 0.01736 0.07244 0.09773 0.01377 0.01268 0.01113 0.01721 0.01279 1.10435 0.88493 0.20587 0.21438 0.21496 0.73435 0.49903 0.50881 0.51207 0.47386 0.21850 0.34053 0.28461 -0.09754 0.03839 -0.00937 -0.04961 0.01344 0.01483 0.00775 0.01584 0.00764 1.10431 0.88489 0.21825 0.21203 0.21174 0.73387 0.51300 0.50065 0.50383 0.49433 0.34635 0.29939 0.31071 0.13616 -0.00514 -0.01748 -0.01953 0.01304 0.00870 0.00689 0.01469 0.00353 1.10432 0.88485 0.22016 0.20553 0.21570 0.73360 0.51603 0.49335 0.50882 0.50476 0.35452 0.25573 0.35988 0.03728 0.01193 0.03625 -0.02604 0.00665 0.00751 0.01306 0.01290 0.00570 1.10435 0.88492 0.20557 0.21415 0.21552 0.73450 0.49890 0.50888 0.51247 0.47120 0.20688 0.33712 0.29781 -0.11679 0.03917 -0.01942 -0.03455 0.01426 0.01364 0.00745 0.01616 0.00804 1.10432 0.88485 0.21989 0.20567 0.21558 0.73340 0.51644 0.49339 0.50885 0.50910 0.35009 0.25841 0.36802 0.01510 0.00956 0.04610 -0.00546 0.00884 0.00527 0.01224 0.01318 0.00604 1.10431 0.88489 0.21765 0.21073 0.21350 0.73375 0.51222 0.49823 0.50644 0.49744 0.33061 0.29460 0.33483 0.13826 -0.01171 -0.02819 -0.00841 0.01465 0.00686 0.00650 0.01512 0.00389 1.10430 0.88496 0.21728 0.21522 0.20693 0.73112 0.51267 0.51250 0.50756 0.48144 0.36056 0.30957 0.19441 0.14471 0.05343 -0.03429 -0.00608 0.01695 0.00937 0.01055 0.01790 0.00380 0.27347 0.47335 0.04878 -0.02253 0.00602 0.00580 0.00947 0.27409 0.47992 0.06266 -0.00010 0.00474 0.01200 0.00434 0.27306 0.48823 0.07910 -0.00945 0.00550 0.01199 0.00498 0.27207 0.47332 0.04499 -0.05680 0.01266 0.00466 0.00488 0.27055 0.47278 0.03248 -0.01456 0.00652 0.00509 0.01032 0.27009 0.47285 0.03475 -0.00900 0.00715 0.00463 0.01031 0.27236 0.47376 0.04342 -0.01023 0.01255 0.00460 0.00539 0.27257 0.47762 0.03413 -0.02941 0.00551 0.00836 0.00896 0.27342 0.47357 0.04691 -0.02142 0.00545 0.00564 0.01018 0.27400 0.48059 0.05860 -0.00031 0.00481 0.01190 0.00437 0.27194 0.47236 0.03357 -0.01718 0.01286 0.00457 0.00495 0.26972 0.47229 0.03025 -0.01695 0.00622 0.00460 0.01129 0.27240 0.47613 0.03272 -0.03680 0.00591 0.00868 0.00832 0.27279 0.49086 0.06463 0.01834 0.00548 0.01176 0.00505 0.27030 0.47034 0.02415 -0.01755 0.00605 0.00492 0.01101 0.27227 0.47537 0.05207 -0.06379 0.01290 0.00463 0.00474 0.27310 0.48014 0.02570 -0.05660 0.01266 0.00477 0.00451 0.27391 0.47759 0.05151 0.02670 0.00503 0.01251 0.00456 0.26845 0.39056 -0.04832 -0.15048 0.02124 0.00840 0.00794 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 C C C C C C H H H H N C H H H C H H H B 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 -0.456041 0.063705 0.787389 0.019576 -0.081355 -0.562084 0.268036 0.287404 0.251221 0.266165 -0.060391 -0.324641 0.171037 0.253209 0.244668 -0.358647 0.210350 0.226594 0.244801 -1.596651 -0.198906 -0.210423 -0.137635 -0.474234 -0.462483 -0.120228 -0.478890 -0.476178 -0.454844 0.205630 0.162334 0.146593 0.244223 0.216817 0.209217 0.198153 0.222258 0.206252 0.166039 0.216930 0.222588 0.232646 0.131081 0.230792 0.241804 0.255725 0.148178 0.502216 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.437848 -0.417715 -0.407913 -0.404414 -0.380384 -0.038450 -0.020016 -0.013317 -0.005241 0.009100 1.197705 1.221194 1.441200 1.190987 1.303937 0.968020 1.308401 1.257194 0.269030 0.222208 7.410478696259D+02 7.5465 18.4183 0.1119 19.9047 -87.0268 -20.6010 -111.4518 25.8109 -0.5501 -0.7150 -14.0003 52.4255 -38.4253 25.8109 -0.5501 -0.7150 -758.5354 -270.0491 -51.8041 -150.6808 -187.6017 -12.4339 -257.9046 -239.9144 -17.5718 -0.5064 -6815.3048 -2668.1937 -1448.3529 -1337.6505 -86.9257 -792.5247 -70.7993 -86.5906 -77.1274 -1788.6755 -1382.6597 -1040.7027 -17.4620 -26.7392 -455.7428 Gaussian 16 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 0 228.99959999999987 AuxInfo=1/0/N:24,25,27,28,12,16,1,6,29,2,5,23,26,3,4,21,22,20,11/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3,19.4/rA:48nC3C3C3C3C3C3HHHHN4CHHHCHHHBCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s21;s21;s22;s22;s22;s23s26;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s11;/rC:-.812,.9921,.413;.5691,.8919,.3421;1.3951,2.0215,.2137;.7308,3.2425,.1499;-.6484,3.3749,.2346;-1.4269,2.2374,.3683;-1.4107,.0941,.5071;1.0193,-.0933,.3791;-1.1248,4.3474,.1945;-2.504,2.3255,.4332;1.5276,4.4898,-.0071;1.5216,5.3346,1.2301;1.8107,4.7141,2.0738;2.2217,6.1578,1.0943;.5148,5.7186,1.3786;1.1354,5.2895,-1.2123;1.1147,4.6301,-2.0759;.1524,5.7211,-1.0425;1.8686,6.082,-1.3525;2.9672,1.7614,.1443;3.7697,1.5144,1.4945;3.656,1.6107,-1.2776;5.2916,1.681,1.2947;3.3202,2.4338,2.6422;3.4651,.056,1.9309;5.1913,1.741,-1.2115;3.2728,.1693,-1.7206;3.118,2.5685,-2.3517;5.8219,1.0662,.0033;5.8114,1.2617,2.1642;5.5337,2.7527,1.2853;3.5796,3.4804,2.4464;2.2445,2.3635,2.8295;3.8365,2.1555,3.5673;4.0503,-.1674,2.8292;2.4118,-.0811,2.1861;3.7325,-.6852,1.1744;5.6235,1.3467,-2.1389;5.4549,2.8073,-1.1829;2.192,.0525,-1.8349;3.7319,-.0279,-2.6951;3.6271,-.5999,-1.0312;3.3919,3.6121,-2.1491;3.5571,2.3271,-3.3254;2.0313,2.4953,-2.4574;6.9081,1.1841,-.039;5.6343,-.0129,-.0149;2.4919,4.1973,-.1661; Me_cycloMe2-H+ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 2 6 7 3 8 4 20 5 11 6 9 10 12 16 48 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 29 38 39 40 41 42 43 44 45 46 47 1.3865 1.3895 1.0834 1.4053 1.0838 1.3914 1.595 1.3881 1.4884 1.3849 1.0836 1.0826 1.4981 1.4986 1.0201 1.0865 1.0891 1.0878 1.0867 1.087 1.0887 1.59 1.5872 1.5439 1.5377 1.5525 1.5423 1.5558 1.5363 1.5254 1.0964 1.0987 1.0959 1.0942 1.0953 1.0951 1.0925 1.0923 1.526 1.0965 1.0988 1.0931 1.0951 1.092 1.0979 1.0951 1.0943 1.0934 1.0954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 16 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 21 21 21 35 35 36 22 22 22 29 29 38 22 22 22 40 40 41 22 22 22 43 43 44 23 23 23 26 26 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 48 16 48 48 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 29 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 26 46 47 46 47 47 120.2615 119.6649 120.0732 122.1404 118.539 119.3186 115.4008 116.8837 127.7126 123.7295 118.9866 117.2821 119.0796 121.3436 119.5764 119.3716 120.745 119.8831 112.5389 113.075 106.3897 111.2361 107.106 105.9646 108.5509 108.7037 108.3904 110.9465 109.9907 110.1937 108.6802 108.8381 108.4061 110.3542 110.6231 109.8863 119.0701 118.8282 121.8051 111.7672 113.1681 106.5912 108.6776 109.3342 107.1327 112.6782 103.6617 114.532 109.6133 109.0176 106.9941 114.1295 108.8705 108.8763 110.6365 108.0153 105.9801 111.6232 112.1292 109.9158 108.9444 106.3809 107.6067 108.5015 111.8821 113.2532 107.3308 107.393 108.2233 114.0877 109.0064 108.7782 110.5771 108.0162 106.0477 111.8573 108.4809 113.1369 107.5889 108.15 107.3925 112.1045 110.1099 111.9349 105.8795 109.2134 107.3127 110.6136 109.5523 110.5814 109.3919 110.5854 106.0035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 48 48 48 4 4 4 12 12 12 48 48 48 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 22 22 22 38 38 38 39 39 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 48 12 16 48 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 29 38 39 29 38 39 29 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 26 46 47 26 46 47 26 46 47 23 46 47 23 46 47 23 46 47 -0.503 -179.9783 179.7157 0.2403 0.8494 -179.366 -179.3702 0.4144 -0.5951 179.9712 178.8763 -0.5574 1.4179 -179.088 -179.2206 0.2735 -80.7386 93.122 99.908 -86.2314 -1.1141 179.1111 179.3839 -0.391 -109.7545 123.1552 7.2472 69.7721 -57.3183 -173.2262 -0.0764 -179.8629 179.7025 -0.084 51.9185 172.6974 -67.5263 179.982 -59.239 60.5373 -64.6562 56.1227 175.899 -49.9859 70.2323 -170.2747 -177.76 -57.5419 61.9511 66.1746 -173.6073 -54.1143 -163.7829 -40.6928 76.8137 22.5467 145.6368 -96.8566 164.6912 -76.8871 39.3166 -21.6236 96.7981 -146.9982 -41.7367 -165.8771 79.0137 -167.34 68.5196 -46.5896 76.0345 -48.1059 -163.2151 -67.612 54.9487 174.5947 57.1698 179.7305 -60.6235 175.1989 -62.2404 57.4055 176.728 -65.0487 57.5927 55.7566 173.9799 -63.3787 -61.8438 56.3795 179.0209 39.576 163.7136 -81.0769 -75.2996 48.838 164.0475 167.8918 -67.9705 47.239 62.7311 -178.7557 -59.7073 -176.7492 -58.236 60.8125 -58.674 59.8392 178.8877 68.8869 -173.5191 -54.2385 -58.3843 59.2097 178.4903 -176.8477 -59.2537 60.0269 62.0404 -177.2935 -60.8143 -174.7714 -54.1053 62.3739 -59.1882 61.4779 177.9571 -60.6039 178.6345 62.2484 176.1055 55.3439 -61.0422 60.473 -60.2886 -176.6747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00175 0.00190 0.00299 0.00327 0.00379 0.00388 0.00494 0.00649 0.00684 0.00870 0.01123 0.01648 0.01787 0.01967 0.02050 0.02276 0.02473 0.02522 0.02653 0.02880 0.02957 0.03273 0.03762 0.03857 0.03918 0.04000 0.04032 0.04336 0.04483 0.04540 0.04571 0.04647 0.04688 0.04702 0.04727 0.04758 0.04784 0.04823 0.04872 0.04912 0.05025 0.05110 0.05233 0.05309 0.05517 0.05720 0.06534 0.06579 0.07157 0.07499 0.07558 0.08376 0.08789 0.10671 0.11062 0.11254 0.11517 0.11699 0.11915 0.12068 0.12209 0.12351 0.12411 0.12818 0.13057 0.13829 0.13962 0.14293 0.14622 0.14783 0.14889 0.15109 0.15359 0.15394 0.15851 0.16709 0.16783 0.17114 0.17224 0.18056 0.18412 0.18692 0.19119 0.19359 0.19610 0.19772 0.20195 0.21049 0.21909 0.24805 0.25205 0.26747 0.26957 0.27280 0.27467 0.28346 0.28620 0.29872 0.30663 0.31198 0.31383 0.32347 0.32608 0.32767 0.33159 0.33184 0.33296 0.33352 0.33372 0.33442 0.33515 0.33582 0.33886 0.33997 0.34101 0.34140 0.34226 0.34488 0.34656 0.34926 0.35055 0.35268 0.35314 0.35638 0.35764 0.36092 0.36366 0.36485 0.36511 0.36774 0.39556 0.40013 0.43543 0.44180 0.47018 0.48586 0.52157 0.61013 Angle between quadratic step and forces= 78.39 degrees. 1 2 0.00031791 0.00000006 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 2.62010 2.62586 2.04736 2.65567 2.04807 2.62944 3.01419 2.62315 2.81275 2.61704 2.04780 2.04591 2.83108 2.83187 1.92779 2.05314 2.05811 2.05559 2.05355 2.05405 2.05732 3.00459 2.99936 2.91764 2.90577 2.93378 2.91451 2.93998 2.90327 2.88261 2.07186 2.07629 2.07090 2.06778 2.06985 2.06948 2.06446 2.06412 2.88369 2.07210 2.07642 2.06566 2.06950 2.06360 2.07465 2.06939 2.06798 2.06619 2.07007 2.09896 2.08855 2.09567 2.13175 2.06890 2.08250 2.01412 2.04001 2.22901 2.15949 2.07671 2.04696 2.07833 2.11785 2.08700 2.08343 2.10740 2.09236 1.96417 1.97353 1.85685 1.94144 1.86935 1.84943 1.89457 1.89724 1.89177 1.93638 1.91970 1.92324 1.89683 1.89958 1.89204 1.92604 1.93074 1.91788 2.07817 2.07394 2.12590 1.95071 1.97516 1.86037 1.89678 1.90824 1.86982 1.96660 1.80924 1.99896 1.91311 1.90272 1.86740 1.99194 1.90015 1.90025 1.93097 1.88522 1.84970 1.94819 1.95702 1.91839 1.90144 1.85670 1.87809 1.89371 1.95271 1.97664 1.87328 1.87436 1.88885 1.99121 1.90252 1.89854 1.92993 1.88524 1.85088 1.95228 1.89335 1.97461 1.87778 1.88757 1.87435 1.95659 1.92178 1.95363 1.84795 1.90613 1.87296 1.93057 1.91205 1.93001 1.90925 1.93008 1.85011 -0.00878 -3.14121 3.13663 0.00419 0.01482 -3.13053 -3.13060 0.00723 -0.01039 3.14109 3.12198 -0.00973 0.02475 -3.12568 -3.12799 0.00477 -1.40915 1.62529 1.74372 -1.50502 -0.01944 3.12608 3.13084 -0.00682 -1.91558 2.14946 0.12649 1.21775 -1.00039 -3.02337 -0.00133 -3.13920 3.13640 -0.00147 0.90615 3.01414 -1.17856 3.14128 -1.03392 1.05657 -1.12846 0.97953 3.07002 -0.87242 1.22578 -2.97185 -3.10250 -1.00430 1.08125 1.15496 -3.03002 -0.94447 -2.85855 -0.71022 1.34065 0.39351 2.54184 -1.69047 2.87440 -1.34193 0.68620 -0.37740 1.68944 -2.56560 -0.72844 -2.89510 1.37905 -2.92063 1.19589 -0.81314 1.32705 -0.83961 -2.84864 -1.18005 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0.00010 0.00010 0.00027 0.00025 0.00026 0.00025 0.00024 0.00025 0.00027 0.00025 0.00026 0.00054 0.00056 0.00056 0.00050 0.00051 0.00052 0.00049 0.00050 0.00050 -0.00002 -0.00004 -0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00006 -0.00003 -0.00004 -0.00007 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00006 0.00008 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00009 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00007 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00005 0.00004 -0.00005 0.00001 0.00003 0.00005 -0.00006 -0.00005 0.00002 -0.00009 0.00008 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0.00009 0.00007 0.00004 0.00005 0.00003 0.00000 0.00008 0.00006 0.00006 0.00013 0.00011 0.00011 0.00017 0.00015 0.00015 0.00016 0.00022 0.00022 0.00013 0.00019 0.00018 0.00010 0.00016 0.00016 -0.00002 -0.00004 -0.00003 -0.00007 -0.00009 -0.00008 0.00000 -0.00002 -0.00002 0.00003 0.00005 0.00005 0.00009 0.00011 0.00011 0.00009 0.00010 0.00010 0.00027 0.00025 0.00026 0.00025 0.00024 0.00025 0.00027 0.00025 0.00026 0.00054 0.00056 0.00056 0.00050 0.00051 0.00052 0.00049 0.00050 0.00050 -0.00002 -0.00004 -0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00006 -0.00003 -0.00004 -0.00007 -0.00004 -0.00004 2.62010 2.62585 2.04736 2.65568 2.04807 2.62950 3.01427 2.62317 2.81274 2.61704 2.04781 2.04591 2.83110 2.83188 1.92780 2.05314 2.05810 2.05558 2.05353 2.05403 2.05734 3.00468 2.99941 2.91763 2.90578 2.93377 2.91451 2.94000 2.90326 2.88259 2.07185 2.07628 2.07090 2.06779 2.06986 2.06948 2.06446 2.06412 2.88367 2.07210 2.07643 2.06567 2.06949 2.06360 2.07465 2.06938 2.06798 2.06619 2.07009 2.09897 2.08855 2.09567 2.13177 2.06889 2.08249 2.01410 2.03993 2.22910 2.15949 2.07672 2.04695 2.07833 2.11789 2.08696 2.08343 2.10740 2.09234 1.96416 1.97351 1.85684 1.94149 1.86940 1.84938 1.89458 1.89727 1.89182 1.93632 1.91965 1.92326 1.89674 1.89966 1.89202 1.92610 1.93070 1.91789 2.07812 2.07402 2.12587 1.95072 1.97514 1.86043 1.89673 1.90825 1.86981 1.96661 1.80918 1.99899 1.91312 1.90273 1.86739 1.99196 1.90016 1.90024 1.93097 1.88520 1.84970 1.94820 1.95702 1.91838 1.90148 1.85665 1.87810 1.89372 1.95271 1.97663 1.87326 1.87437 1.88887 1.99120 1.90253 1.89852 1.92994 1.88524 1.85089 1.95228 1.89333 1.97464 1.87778 1.88756 1.87436 1.95658 1.92180 1.95360 1.84795 1.90615 1.87296 1.93057 1.91203 1.93002 1.90924 1.93010 1.85011 -0.00879 -3.14119 3.13663 0.00424 0.01487 -3.13051 -3.13058 0.00723 -0.01041 3.14111 3.12192 -0.00975 0.02478 -3.12562 -3.12801 0.00478 -1.40898 1.62542 1.74395 -1.50483 -0.01945 3.12610 3.13081 -0.00682 -1.91549 2.14951 0.12661 1.21786 -1.00032 -3.02322 -0.00137 -3.13921 3.13634 -0.00150 0.90639 3.01433 -1.17830 3.14152 -1.03373 1.05683 -1.12823 0.97971 3.07027 -0.87315 1.22512 -2.97248 -3.10323 -1.00496 1.08062 1.15418 -3.03074 -0.94515 -2.85869 -0.71043 1.34046 0.39341 2.54166 -1.69063 2.87449 -1.34187 0.68624 -0.37736 1.68947 -2.56560 -0.72836 -2.89504 1.37911 -2.92050 1.19600 -0.81303 1.32722 -0.83946 -2.84849 -1.17989 0.95926 3.04747 0.99793 3.13708 -1.05790 3.05790 -1.08614 1.00207 3.08447 -1.13535 1.00516 0.97306 3.03643 -1.10625 -1.07938 0.98398 3.12449 0.69076 2.85739 -1.41501 -1.31414 0.85249 2.86328 2.93035 -1.18621 0.82458 1.09513 -3.11962 -1.04183 -3.08460 -1.01617 1.06162 -1.02379 1.04464 3.12244 1.20285 -3.02792 -0.94608 -1.01850 1.03392 3.11576 -3.08609 -1.03367 1.04817 1.08279 -3.09439 -1.06146 -3.05032 -0.94433 1.08861 -1.03303 1.07297 3.10590 -1.05778 3.11775 1.08642 3.07356 0.96590 -1.06542 1.05538 -1.05228 -3.08360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.001586 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.364234e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 2 6 7 3 8 4 20 5 11 6 9 10 12 16 48 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 29 38 39 40 41 42 43 44 45 46 47 1.3865 1.3895 1.0834 1.4053 1.0838 1.3914 1.595 1.3881 1.4884 1.3849 1.0836 1.0826 1.4981 1.4986 1.0201 1.0865 1.0891 1.0878 1.0867 1.087 1.0887 1.59 1.5872 1.5439 1.5377 1.5525 1.5423 1.5558 1.5363 1.5254 1.0964 1.0987 1.0959 1.0942 1.0953 1.0951 1.0925 1.0923 1.526 1.0965 1.0988 1.0931 1.0951 1.092 1.0979 1.0951 1.0943 1.0934 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 16 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 29 29 30 21 21 21 32 32 33 21 21 21 35 35 36 22 22 22 29 29 38 22 22 22 40 40 41 22 22 22 43 43 44 23 23 23 26 26 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 48 16 48 48 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 29 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 26 46 47 46 47 47 120.2615 119.6649 120.0732 122.1404 118.539 119.3186 115.4008 116.8837 127.7126 123.7295 118.9866 117.2821 119.0796 121.3436 119.5764 119.3716 120.745 119.8831 112.5389 113.075 106.3897 111.2361 107.106 105.9646 108.5509 108.7037 108.3904 110.9465 109.9907 110.1937 108.6802 108.8381 108.4061 110.3542 110.6231 109.8863 119.0701 118.8282 121.8051 111.7672 113.1681 106.5912 108.6776 109.3342 107.1327 112.6782 103.6617 114.532 109.6133 109.0176 106.9941 114.1295 108.8705 108.8763 110.6365 108.0153 105.9801 111.6232 112.1292 109.9158 108.9444 106.3809 107.6067 108.5015 111.8821 113.2532 107.3308 107.393 108.2233 114.0877 109.0064 108.7782 110.5771 108.0162 106.0477 111.8573 108.4809 113.1369 107.5889 108.15 107.3925 112.1045 110.1099 111.9349 105.8795 109.2134 107.3127 110.6136 109.5523 110.5814 109.3919 110.5854 106.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 16 16 16 48 48 48 4 4 4 12 12 12 48 48 48 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 24 24 24 25 25 25 20 20 20 23 23 23 25 25 25 20 20 20 23 23 23 24 24 24 20 20 20 27 27 27 28 28 28 20 20 20 26 26 26 28 28 28 20 20 20 26 26 26 27 27 27 21 21 21 30 30 30 31 31 31 22 22 22 38 38 38 39 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 11 11 6 6 6 6 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 48 12 16 48 1 10 1 10 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 29 38 39 29 38 39 29 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 26 46 47 26 46 47 26 46 47 23 46 47 23 46 47 23 46 -0.503 -179.9783 179.7157 0.2403 0.8494 -179.366 -179.3702 0.4144 -0.5951 179.9712 178.8763 -0.5574 1.4179 -179.088 -179.2206 0.2735 -80.7386 93.122 99.908 -86.2314 -1.1141 179.1111 179.3839 -0.391 -109.7545 123.1552 7.2472 69.7721 -57.3183 -173.2262 -0.0764 -179.8629 179.7025 -0.084 51.9185 172.6974 -67.5263 179.982 -59.239 60.5373 -64.6562 56.1227 175.899 -49.9859 70.2323 -170.2747 -177.76 -57.5419 61.9511 66.1746 -173.6073 -54.1143 -163.7829 -40.6928 76.8137 22.5467 145.6368 -96.8566 164.6912 -76.8871 39.3166 -21.6236 96.7981 -146.9982 -41.7367 -165.8771 79.0137 -167.34 68.5196 -46.5896 76.0345 -48.1059 -163.2151 -67.612 54.9487 174.5947 57.1698 179.7305 -60.6235 175.1989 -62.2404 57.4055 176.728 -65.0487 57.5927 55.7566 173.9799 -63.3787 -61.8438 56.3795 179.0209 39.576 163.7136 -81.0769 -75.2996 48.838 164.0475 167.8918 -67.9705 47.239 62.7311 -178.7557 -59.7073 -176.7492 -58.236 60.8125 -58.674 59.8392 178.8877 68.8869 -173.5191 -54.2385 -58.3843 59.2097 178.4903 -176.8477 -59.2537 60.0269 62.0404 -177.2935 -60.8143 -174.7714 -54.1053 62.3739 -59.1882 61.4779 177.9571 -60.6039 178.6345 62.2484 176.1055 55.3439 -61.0422 60.473 -60.2886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.386495 0.000000 2.443448 1.405318 0.000000 2.741067 2.364015 1.391440 0.000000 2.395078 2.767584 2.451113 1.388113 0.000000 1.389548 2.407286 2.834415 2.390265 1.384875 0.000000 1.083418 2.140812 3.416631 3.824387 3.379263 2.147889 0.000000 2.129038 1.083794 2.154326 3.356089 3.851081 3.378767 2.440524 0.000000 3.376931 3.851230 3.429277 2.160105 1.083648 2.138605 4.274398 4.934706 0.000000 2.154325 3.392231 3.917042 3.374153 2.141038 1.082649 2.485943 4.273968 2.459161 0.000000 4.228959 3.739811 2.481707 1.488441 2.456913 3.734077 5.312308 4.627396 2.663867 4.596969 0.000000 4.997099 4.629710 3.467810 2.483825 3.088794 4.362275 6.048547 5.517166 3.008455 5.088803 1.498145 0.000000 4.846643 4.376050 3.298848 2.652013 3.350124 4.418691 5.846082 5.158417 3.504782 5.197472 2.112004 1.086474 0.000000 6.029250 5.570210 4.309004 3.407911 4.089145 5.404531 7.092820 6.405760 3.909777 6.120146 2.115901 1.089105 1.792377 0.000000 5.003264 4.937099 3.974963 2.772656 2.855652 4.112153 6.008552 5.918784 2.443491 4.639006 2.110916 1.087774 1.780939 1.785304 0.000000 4.990127 4.698531 3.574987 2.491904 2.990172 4.287076 6.035843 5.614330 2.824066 4.973811 1.498561 2.473156 3.403725 2.693379 2.698566 0.000000 4.810569 4.485418 3.482169 2.650838 3.165803 4.261313 5.798711 5.324180 3.201567 4.970141 2.114174 3.404578 4.208410 3.689023 3.671257 1.086690 0.000000 5.040946 5.041018 4.099850 2.810621 2.788627 4.076785 6.042122 6.048079 2.246831 4.556773 2.116380 2.681205 3.670852 3.006443 2.448097 1.086955 1.784391 0.000000 6.017403 5.612305 4.377737 3.408016 4.022717 5.348095 7.075795 6.469482 3.789773 6.034892 2.112154 2.710811 3.689649 2.473247 3.069794 1.088687 1.788723 1.780943 0.000000 3.866029 2.558560 1.595040 2.682439 3.960373 4.425482 4.698653 2.699879 4.840967 5.507792 3.088700 4.004605 3.711973 4.559270 4.816402 4.200434 4.073177 5.001102 4.702698 0.000000 4.736508 3.458293 2.745279 3.745579 4.956690 5.366168 5.461592 3.375479 5.802780 6.414316 4.016849 4.440454 3.796166 4.910944 5.318179 5.340166 5.431757 6.100584 5.708082 1.589960 0.000000 4.816998 3.559403 2.739483 3.641111 4.891564 5.379359 5.581783 3.549735 5.702034 6.432996 3.799209 4.971139 4.926280 5.325391 5.813625 4.459965 4.026447 5.406095 4.815944 1.587194 2.776179 0.000000 6.205276 4.881827 4.057991 4.954782 6.267128 6.804828 6.932456 4.715816 7.034947 7.869463 4.873604 5.250316 4.682209 5.431967 6.255181 6.048128 6.124043 6.942327 6.171963 2.594690 1.543949 3.049092 0.000000 4.911551 3.903467 3.126312 3.683874 4.736313 5.267316 5.693413 4.099066 5.423257 6.230012 3.802603 3.693748 2.793100 4.179827 4.500790 5.271195 5.652260 5.866708 5.601236 2.610772 1.537668 4.019396 2.503751 0.000000 4.634034 3.407363 3.331247 4.560978 5.551064 5.579639 5.079609 2.900426 6.519145 6.559280 5.212390 5.668555 4.945254 6.283176 6.408983 6.534268 6.519273 7.204739 7.045711 2.519494 1.552489 3.570417 2.526096 2.486187 0.000000 6.264146 4.949759 4.064685 4.899452 6.234074 6.822249 7.018007 4.827092 6.975972 7.890814 4.736008 5.687035 5.573223 5.800313 6.663361 5.389086 5.070790 6.423437 5.468539 2.604894 3.065118 1.542295 2.508893 4.339587 3.961475 0.000000 4.681334 3.476677 3.270833 4.405137 5.429077 5.543267 5.186862 3.091356 6.361087 6.531442 4.964742 6.201107 6.098354 6.700025 6.928684 5.571607 4.968115 6.404570 6.088267 2.471044 3.520435 1.555772 3.930965 4.915734 3.658302 2.531788 0.000000 5.057023 4.070015 3.138357 3.523003 4.639574 5.307024 5.899546 4.352855 5.258320 6.278735 3.423211 4.798919 5.088975 5.055862 5.533165 3.554305 2.887886 4.521960 3.860658 2.627634 4.040936 1.536345 4.336810 4.999817 4.977280 2.506646 2.485551 0.000000 6.646935 5.266638 4.533634 5.538717 6.873775 7.351865 7.314989 4.954890 7.685042 8.431557 5.492040 6.181975 5.803748 6.330568 7.190406 6.424700 6.259530 7.409770 6.528774 2.941496 2.576090 2.574568 1.525413 3.884915 3.207851 1.525984 3.205308 3.887609 0.000000 6.856282 5.562260 4.887295 5.813237 7.065296 7.521310 7.501186 5.290260 7.842990 8.559996 5.786757 5.988609 5.285133 6.164621 6.966733 7.034804 7.168181 7.886262 7.151772 3.524031 2.163518 4.075996 1.096381 2.794324 2.648208 3.465455 4.767525 5.418020 2.169745 0.000000 6.642902 5.385142 4.337181 4.959562 6.301574 7.039619 7.476508 5.413010 6.933181 8.094014 4.553803 4.771403 4.281287 4.754034 5.830530 5.658473 5.860841 6.571804 5.610287 2.978477 2.165321 3.376195 1.098723 2.615762 3.459426 2.715640 4.562969 4.370024 2.137933 1.752859 0.000000 5.441769 4.493580 3.447561 3.666980 4.772825 5.561390 6.334956 4.858045 5.287230 6.511326 3.354081 3.025395 2.188583 3.292539 3.942473 4.757452 5.277186 5.379522 4.911988 2.937657 2.192548 4.167811 2.737749 1.095871 3.464906 4.359325 5.331207 4.905810 4.101851 3.159613 2.386683 0.000000 4.130636 3.340617 2.771397 3.200639 4.015636 4.421798 4.889181 3.679843 4.714995 5.318959 3.616850 3.450826 2.506897 4.172320 4.043959 5.111502 5.520525 5.535541 5.608672 2.845156 2.197582 4.407687 3.479424 1.094222 2.760845 5.039953 5.155137 5.258322 4.740090 3.792049 3.654449 1.782372 0.000000 5.736826 4.761751 4.150264 4.743995 5.719113 6.159813 6.414582 4.812253 6.387076 7.074788 4.853515 4.574719 3.588989 4.974132 5.340403 6.321560 6.736216 6.894632 6.594999 3.553493 2.170616 4.878786 2.739911 1.095319 2.687658 4.984375 5.676636 5.976700 4.222599 2.582204 2.905951 1.754335 1.766949 0.000000 5.551955 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3.417994 4.742901 3.796512 4.387599 2.796814 4.574015 5.006729 3.666922 2.919345 3.521027 4.462642 5.518232 4.883056 5.212974 4.671713 3.427157 4.478196 5.077993 5.005032 2.254936 3.822811 2.891207 5.347767 5.255806 0.000000 0.5229136 0.3007545 0.2857052 1 -744.676113108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 9.95D+01 3.78D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 8.09D+00 3.74D-01. 144 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 1.43D-01 6.37D-02. 144 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 1.09D-03 4.10D-03. 144 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 8.23D-06 3.11D-04. 144 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 5.14D-08 1.68D-05. 137 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 3.00D-10 1.21D-06. 32 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.60D-12 9.59D-08. 3 vectors produced by pass 8 Test12= 3.88D-14 1.00D-09 XBig12= 7.82D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 1036 with 147 vectors. Isotropic polarizability for W= 0.000000 235.17 Bohr**3. 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0.00456 0.26845 0.39056 -0.04832 -0.15048 0.02124 0.00840 0.00794 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 C C C C C C H H H H N C H H H C H H H B 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 -0.456041 0.063705 0.787389 0.019576 -0.081355 -0.562084 0.268036 0.287404 0.251221 0.266165 -0.060391 -0.324641 0.171037 0.253209 0.244668 -0.358647 0.210350 0.226594 0.244801 -1.596651 -0.198906 -0.210423 -0.137635 -0.474234 -0.462483 -0.120228 -0.478890 -0.476178 -0.454844 0.205630 0.162334 0.146593 0.244223 0.216817 0.209217 0.198153 0.222258 0.206252 0.166039 0.216930 0.222588 0.232646 0.131081 0.230792 0.241804 0.255725 0.148178 0.502216 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 20 21 22 23 24 25 26 27 28 29 C C C C C C N C C B C C C C C C C C C -0.188005 0.351109 0.787389 0.019576 0.169866 -0.295919 0.441825 0.344273 0.323098 -1.596651 -0.198906 -0.210423 0.230329 0.133399 0.167145 0.252063 0.193275 0.127499 -0.050941 1.00000 261.636 -8.216 238.702 -3.390 -3.937 205.161 243.309 -1.160 241.693 -2.746 -3.010 199.317 -22.0344 -9.5032 -0.0008 -0.0006 -0.0004 13.1784 55.1093 68.6373 75.0047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.1215 67.7481 74.6116 112.8816 121.4933 140.8002 151.5998 167.7108 189.1360 192.4107 217.6052 234.6367 253.3606 273.1888 280.6375 285.8330 304.7402 308.7390 315.1335 324.9839 329.1345 362.7365 369.4124 380.6970 399.3052 433.5812 445.0409 463.6542 506.5459 513.9717 541.7331 567.0737 573.9642 609.9127 650.6182 729.9774 753.2825 764.2914 794.0575 796.9190 800.9443 882.5913 890.0667 912.1233 913.4024 933.0836 937.0010 950.7567 963.1811 975.0572 980.1985 1002.6827 1003.7134 1014.0253 1021.2390 1030.7870 1039.5781 1048.2288 1074.9162 1082.2238 1085.1352 1094.7257 1111.6294 1157.1297 1184.3039 1186.1914 1189.1443 1201.7516 1202.8177 1216.4420 1218.9838 1235.8253 1241.2824 1274.3307 1280.8091 1294.7456 1328.9287 1330.5249 1338.0603 1373.3255 1387.2850 1392.5221 1398.2880 1402.7177 1414.2087 1423.1575 1429.1508 1445.0660 1458.5608 1482.2611 1484.2373 1484.3342 1489.1234 1491.6149 1495.3444 1497.3637 1500.5643 1501.7444 1511.1378 1513.0678 1516.3964 1516.9410 1520.6981 1526.5484 1528.8284 1535.9235 1541.9747 1639.2477 1686.1399 3009.3694 3012.1173 3017.0902 3023.2995 3037.0712 3040.1976 3050.0753 3059.6729 3069.6894 3079.2640 3089.3222 3096.6927 3098.5302 3101.7505 3102.5159 3108.0427 3110.6474 3113.0545 3132.9453 3139.9656 3195.2686 3201.6133 3202.9215 3209.4495 3217.5923 3219.7555 3221.4499 3231.3682 3504.2580 3.3512 3.4303 3.8152 2.5966 3.2975 2.8101 2.5928 2.0686 2.6074 3.1351 1.3087 1.9974 1.5343 1.3812 1.5892 1.5760 2.0364 1.7249 1.8118 1.4105 1.4609 3.2254 3.1254 2.0316 1.8970 1.9194 2.5993 3.2517 2.8607 3.0666 3.1443 3.5102 2.1484 3.4772 5.0026 6.1449 3.0680 3.2879 2.8730 2.6170 1.6459 1.5754 2.3530 1.3199 2.8529 2.9487 2.1383 1.9860 2.0038 1.3969 1.5182 1.6125 1.4089 1.3341 2.1441 1.5797 1.3257 1.8181 1.3299 2.1278 1.6614 1.6226 2.8025 1.6362 1.8442 1.8043 2.4932 1.9320 1.2113 2.3824 2.2730 1.7297 1.4337 2.0252 2.2013 2.2899 1.8325 1.5619 2.3424 1.3739 1.5070 1.2883 1.4010 1.2143 1.2568 1.2383 1.2261 1.2258 1.1494 1.0804 1.0646 1.4468 1.2240 1.1151 1.0570 1.0665 1.0786 1.0589 1.0769 1.0860 1.0591 1.1535 1.0763 1.1503 1.1229 1.1008 1.4742 5.4948 6.1269 1.0393 1.0621 1.0605 1.0381 1.0382 1.0390 1.0756 1.1004 1.0862 1.0963 1.0980 1.0353 1.1021 1.0639 1.0698 1.1023 1.0986 1.0977 1.1022 1.1003 1.1079 1.1067 1.0873 1.0899 1.0946 1.1072 1.1067 1.0987 1.0764 0.0058 0.0093 0.0125 0.0195 0.0287 0.0328 0.0351 0.0343 0.0550 0.0684 0.0365 0.0648 0.0580 0.0607 0.0737 0.0759 0.1114 0.0969 0.1060 0.0878 0.0932 0.2500 0.2513 0.1735 0.1782 0.2126 0.3033 0.4119 0.4325 0.4773 0.5437 0.6651 0.4170 0.7621 1.2477 1.9292 1.0257 1.1316 1.0673 0.9792 0.6221 0.7231 1.0983 0.6470 1.4024 1.5126 1.1061 1.0577 1.0953 0.7825 0.8594 0.9551 0.8363 0.8082 1.3175 0.9889 0.8441 1.1770 0.9054 1.4683 1.1527 1.1457 2.0404 1.2908 1.5240 1.4958 2.0772 1.6440 1.0325 2.0770 1.9899 1.5565 1.3015 1.9377 2.1276 2.2617 1.9067 1.6291 2.4709 1.5267 1.7088 1.4719 1.6139 1.4077 1.4809 1.4777 1.4755 1.5081 1.4407 1.3985 1.3818 1.8781 1.5991 1.4618 1.3926 1.4088 1.4310 1.4070 1.4488 1.4649 1.4349 1.5638 1.4664 1.5793 1.5463 1.5300 2.0651 8.6995 10.2630 5.5456 5.6777 5.6876 5.5903 5.6424 5.6579 5.8956 6.0694 6.0304 6.1248 6.1744 5.8497 6.2343 6.0307 6.0671 6.2735 6.2630 6.2679 6.3743 6.3914 6.6642 6.6839 6.5719 6.6147 6.6765 6.7629 6.7668 6.7596 7.7881 1.5742 1.4757 1.7741 1.4206 6.0467 1.6985 0.1687 0.3564 0.4040 1.1701 0.1693 0.0776 0.1689 0.1225 0.0135 0.3785 0.3525 0.0182 0.0503 0.1006 0.3412 4.2541 2.2965 0.8604 0.3550 0.3997 0.0772 1.1068 2.3355 2.6391 11.3276 11.5891 1.4660 0.7186 3.6721 9.6604 20.6360 0.6606 5.5725 17.0577 31.8620 11.1811 0.9261 4.3268 59.9758 10.4616 5.7398 18.3133 1.7340 19.4290 11.4317 15.7908 2.4767 0.5430 11.0676 35.4993 0.6346 6.3325 6.7534 7.3354 1.3604 0.3820 4.6313 16.6036 0.5802 4.7736 1.6839 28.9865 2.7612 0.9424 1.2358 12.0985 0.4978 7.2214 11.1868 9.1007 12.3198 7.3623 14.9655 0.0659 1.1810 2.6691 0.0991 18.8711 33.4874 12.2009 10.8081 10.8481 4.7029 0.5876 1.9033 5.1041 0.8693 18.5125 3.2430 5.7205 8.5571 13.2387 19.2593 17.1434 39.9177 47.1249 13.2636 12.6905 20.4181 13.4190 25.8543 1.5264 5.3666 45.3351 21.4049 56.7548 62.1231 16.0019 20.7029 2.2155 43.5092 74.3601 46.0084 48.4251 4.5878 42.3219 16.6912 15.8886 27.7711 21.4480 56.6797 19.1703 34.2880 0.8634 2.5546 1.0026 1.8468 5.6870 0.5342 0.5239 3.0316 59.4087 0.03 -0.03 0.09 0.03 -0.01 0.03 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.06 0.01 -0.04 0.12 0.05 -0.04 0.13 0.04 0.00 0.01 -0.02 -0.04 0.07 0.01 -0.05 0.18 -0.04 0.00 -0.07 0.00 0.04 -0.11 0.07 0.08 -0.10 -0.03 0.06 -0.18 0.00 0.02 -0.06 -0.11 -0.05 -0.09 -0.19 -0.09 -0.05 -0.09 -0.02 -0.03 -0.10 -0.08 -0.18 0.02 0.02 -0.01 -0.02 -0.04 0.00 0.05 0.08 0.00 0.00 -0.12 0.03 0.01 0.02 -0.04 -0.09 -0.01 0.03 0.06 -0.02 0.04 -0.03 0.13 -0.09 0.14 0.17 0.03 -0.02 -0.12 0.02 -0.04 -0.18 0.03 0.06 -0.14 0.06 0.02 0.01 -0.09 0.01 0.05 -0.03 0.01 0.06 -0.03 -0.09 -0.03 0.02 -0.10 0.05 0.05 -0.15 -0.04 0.03 0.05 -0.01 0.03 0.13 -0.04 0.10 -0.03 0.21 -0.14 0.00 0.14 -0.07 -0.11 0.07 -0.11 0.17 0.15 0.10 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