Gaussian 16 GINC-IRENE4148 PENASFRA me_tetramethylbenzopiperidine AS64L-G16RevC.02 10-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 228.99959999999987 1 1 AuxInfo=1/0/N:25,29,33,37,41,45,2,4,18,3,7,16,17,5,12,14,15,10,13/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:48nHC3C3C3C3HC3HHBHC3N4CCCCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s14;s25;s25;s25;s14;s29;s29;s29;s15;s33;s33;s33;s15;s37;s37;s37;s10;s41;s41;s41;s10;s45;s45;s45;/rC:.4187,.7305,-.107;1.4766,.4989,-.0404;2.4185,1.5085,-.1656;1.8875,-.8145,.1714;3.8012,1.2754,-.0898;2.078,2.5265,-.3302;3.2419,-1.0969,.2544;1.162,-1.6135,.2714;3.5617,-2.116,.4187;4.8411,2.5356,-.251;5.9605,.6677,.0633;4.1616,-.0593,.1236;5.6174,-.3164,.2039;6.1493,-.6474,1.6191;6.2226,-1.0493,-1.0172;7.6809,-.5586,1.5541;7.7492,-.9333,-.8974;8.2989,-1.396,.444;8.0688,-.8525,2.5327;7.9622,.4908,1.406;8.1878,-1.5023,-1.7209;8.0308,.1148,-1.0537;9.3849,-1.2769,.456;8.1026,-2.4613,.6015;5.6959,-2.0032,2.1572;6.0533,-2.8514,1.5776;6.1059,-2.1026,3.1649;4.6119,-2.0617,2.2444;5.6328,.4465,2.5557;6.0969,.3048,3.5342;5.8952,1.4403,2.1905;4.5498,.3993,2.6768;5.7854,-2.5067,-1.1519;6.2586,-2.903,-2.0534;6.0897,-3.1393,-.3212;4.7086,-2.5935,-1.2897;5.7691,-.2869,-2.264;6.0198,.7725,-2.1963;6.2859,-.7093,-3.1286;4.6942,-.3764,-2.4264;4.5953,3.6323,.9375;5.311,4.4616,.8654;3.5935,4.0784,.8585;4.6724,3.2269,1.9545;4.6702,3.231,-1.7216;3.6674,3.6671,-1.8352;5.3839,4.0543,-1.8557;4.8058,2.5459,-2.5683; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_tetramethylbenzopiperidine_prot.log nprocshared=128 mem=30GB chk=me_tetramethylbenzopiperidine.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=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=2,16=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=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_tetramethylbenzopiperidine Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 10 10 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 25 25 25 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 2 3 4 5 6 7 8 10 12 9 12 41 45 13 13 14 15 16 25 29 17 33 37 18 19 20 18 21 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 1.0851 1.3864 1.3923 1.4042 1.086 1.3861 1.0839 1.6418 1.399 1.0807 1.3926 1.6357 1.6357 1.0516 1.4805 1.5477 1.5475 1.5356 1.5275 1.53 1.5356 1.5275 1.5301 1.5217 1.0929 1.0966 1.5217 1.0929 1.0966 1.0925 1.0945 1.0876 1.0925 1.089 1.0922 1.0907 1.0908 1.0925 1.0876 1.0891 1.0908 1.0922 1.0908 1.0979 1.0994 1.0975 1.0994 1.0978 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 41 5 5 7 11 11 11 12 12 14 13 13 13 16 16 25 13 13 13 17 17 33 14 14 14 18 18 19 15 15 15 18 18 21 16 16 16 17 17 23 14 14 14 26 26 27 14 14 14 30 30 31 15 15 15 34 34 35 15 15 15 38 38 39 10 10 10 42 42 43 10 10 10 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 41 45 45 7 13 13 12 14 15 14 15 15 16 25 29 25 29 29 17 33 37 33 37 37 18 19 20 19 20 20 18 21 22 21 22 22 17 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 120.0914 119.8933 120.0153 122.8992 118.9043 118.1965 119.317 120.7925 119.8905 119.405 114.8538 125.7412 119.3695 119.2065 121.424 110.3706 110.3902 110.6419 123.7081 115.2957 120.9961 98.6873 102.1428 102.1284 115.1258 115.0895 119.0709 106.9592 114.2038 106.9087 111.2389 108.7389 108.5922 106.9441 114.172 106.9234 111.3135 108.7017 108.5835 113.839 107.4928 108.4806 111.1674 108.8969 106.6919 113.8896 107.5098 108.4423 111.1611 108.8759 106.6859 109.2087 109.6126 110.9607 109.6103 110.9745 106.4314 114.0141 107.1157 111.7918 107.2947 109.1418 107.1404 108.1923 111.4204 111.8503 108.4182 108.4736 108.3896 107.1477 114.0509 111.7303 107.3415 107.1528 109.0814 111.4199 108.1847 111.8734 108.4215 108.3817 108.4626 111.1467 110.903 114.5237 106.4256 107.1011 106.2895 110.905 111.1442 114.5357 106.4366 106.293 107.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 5 45 45 45 5 5 5 41 41 41 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 12 12 12 14 14 14 13 13 13 25 25 25 29 29 29 13 13 13 16 16 16 29 29 29 13 13 13 16 16 16 25 25 25 13 13 13 33 33 33 37 37 37 13 13 13 17 17 17 37 37 37 13 13 13 17 17 17 33 33 33 14 14 14 19 19 19 20 20 20 15 15 15 21 21 21 22 22 22 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 41 41 41 41 41 41 45 45 45 45 45 45 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 17 17 17 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 41 45 41 45 7 13 7 13 5 13 5 13 42 43 44 42 43 44 46 47 48 46 47 48 11 14 15 11 14 15 16 25 29 16 25 29 16 25 29 17 33 37 17 33 37 17 33 37 18 19 20 18 19 20 18 19 20 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 18 21 22 18 21 22 18 21 22 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 17 23 24 17 23 24 17 23 24 16 23 24 16 23 24 16 23 24 -179.9671 0.0008 0.0457 -179.9865 179.991 -0.0003 -0.0218 179.9869 179.9656 -0.039 -0.0024 179.993 -179.9946 -0.0051 -0.0033 179.9862 61.3992 -61.2298 -118.5956 118.7753 0.0109 179.9446 -179.9941 -0.0603 0.0104 -179.9197 179.9997 0.0696 177.7371 -64.0808 56.2019 -59.7814 58.4007 178.6834 63.7341 -178.0703 -56.5632 -58.736 59.4597 -179.0332 -0.0222 107.8375 -107.8541 179.9135 -72.2268 72.0816 -61.479 174.9957 54.8637 -167.2357 69.239 -50.893 49.9596 -73.5657 166.3023 61.5372 -174.8743 -54.7623 167.2732 -69.1384 50.9737 -49.9093 73.6792 -166.2088 -52.9046 -176.4896 68.4951 72.432 -51.153 -166.1683 -168.0263 68.3887 -46.6265 63.2994 -178.1631 -61.084 -57.8859 60.6516 177.7306 -177.5149 -58.9775 58.1016 -173.0019 -53.9123 67.5828 -57.8475 61.2422 -177.2627 63.3315 -177.5789 -56.0838 52.8381 176.4617 -68.5406 -72.4965 51.127 166.1247 167.9507 -68.4257 46.572 178.8628 -62.4979 61.7831 -59.9382 58.7011 -177.0179 59.6848 178.324 -57.3949 53.8462 172.9347 -67.6547 -61.2798 57.8087 177.2193 177.4782 -63.4333 55.9773 59.4971 179.5927 -63.1446 -178.9357 -58.8401 58.4226 -61.6709 58.4247 175.6874 -59.4771 -179.5742 63.1563 178.9014 58.8043 -58.4652 61.6604 -58.4367 -175.7062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 84 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00139 0.00182 0.00263 0.00353 0.00528 0.00608 0.00738 0.00866 0.01304 0.01568 0.01810 0.01948 0.02107 0.02192 0.02216 0.02233 0.02242 0.02304 0.02383 0.02434 0.02746 0.03495 0.03797 0.04413 0.04495 0.04679 0.04820 0.04858 0.05053 0.05132 0.05211 0.05264 0.05352 0.05605 0.05615 0.05790 0.05819 0.05932 0.05995 0.06163 0.06303 0.06393 0.06500 0.07125 0.07366 0.07485 0.08002 0.08254 0.08608 0.08994 0.09180 0.09656 0.11417 0.11691 0.12790 0.13830 0.14609 0.14771 0.15256 0.15386 0.15555 0.15623 0.15904 0.15911 0.15985 0.16013 0.16021 0.16044 0.16090 0.16144 0.16154 0.16217 0.16469 0.16558 0.16661 0.16924 0.17227 0.17629 0.18509 0.19690 0.21468 0.21923 0.22547 0.23343 0.23980 0.24684 0.25341 0.26664 0.27359 0.29171 0.29470 0.29703 0.29900 0.30433 0.30968 0.31027 0.31602 0.32696 0.32876 0.33319 0.33565 0.33816 0.33887 0.33995 0.34168 0.34364 0.34443 0.34504 0.34530 0.34546 0.34601 0.34617 0.34656 0.34751 0.34837 0.34884 0.35130 0.35277 0.35384 0.35465 0.35528 0.35542 0.35641 0.35849 0.36222 0.37956 0.38781 0.39584 0.42470 0.43403 0.43991 0.46063 0.47041 0.47590 0.48167 0.56751 0.99209 -4.01317799e-09 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 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1.89512 1.86479 1.98928 1.95771 1.86808 1.86675 1.91040 1.95906 1.88379 1.95934 1.86751 1.90336 1.88709 1.91144 1.86201 2.11458 1.81962 1.88538 1.84807 1.87843 1.96660 1.99872 1.84777 1.85753 1.90513 3.12394 -0.01962 -0.04551 3.09412 -3.13375 0.01139 0.03576 -3.10229 3.08861 0.00357 -0.05101 -3.13605 -3.13032 0.01492 0.00777 -3.13018 2.64911 -0.46716 -0.55679 2.61013 0.04909 -3.10996 -3.02860 0.09553 -0.05923 3.09998 3.08607 -0.03790 2.04806 -2.27562 -0.16363 -1.11829 0.84122 2.95320 1.47453 -2.77811 -0.58677 -1.64488 0.38566 2.57700 0.12520 2.01170 -1.77127 -3.03331 -1.14681 1.35341 -0.98175 -3.12212 1.06496 -2.89552 1.24730 -0.84881 0.91489 -1.22548 2.96161 0.99931 -3.12629 -1.03552 2.91837 -1.20722 0.88354 -0.89317 1.26442 -2.92800 -0.95315 -3.10343 1.17633 1.22793 -0.92234 -2.92577 -2.96260 1.17030 -0.83312 0.98316 3.04701 -1.20368 -1.10289 0.96096 2.99346 3.06771 -1.15162 0.88087 -3.03035 -0.96168 1.18247 -1.03843 1.03024 -3.10880 1.08462 -3.12989 -0.98574 0.90893 3.06368 -1.21818 -1.26835 0.88641 2.88772 2.91394 -1.21449 0.78683 3.03918 -1.18435 0.99891 -1.14350 0.91616 3.09943 0.96549 3.02515 -1.07477 0.94845 3.00219 -1.20299 -1.04832 1.00542 3.08342 3.09748 -1.13196 0.94604 1.05392 -3.13479 -1.09522 -3.11332 -1.01884 1.02072 -1.07663 1.01785 3.05742 -1.02867 -3.12495 1.11883 3.13508 1.03880 -1.00061 1.09587 -1.00041 -3.03982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001135 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.585264e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 10 10 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 25 25 25 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 2 3 4 5 6 7 8 10 12 9 12 41 45 13 13 14 15 16 25 29 17 33 37 18 19 20 18 21 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 1.0833 1.3867 1.3864 1.4046 1.0833 1.3884 1.0833 1.5891 1.4052 1.0788 1.3866 1.5821 1.5712 1.022 1.4769 1.5713 1.5677 1.5346 1.5271 1.5298 1.5348 1.5249 1.5297 1.5229 1.092 1.0971 1.5229 1.0922 1.0974 1.0916 1.0936 1.0856 1.092 1.0883 1.0914 1.0907 1.0907 1.0918 1.0865 1.0892 1.0931 1.0912 1.0906 1.0976 1.0968 1.0919 1.1008 1.0927 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 41 5 5 7 11 11 11 12 12 14 13 13 13 16 16 25 13 13 13 17 17 33 14 14 14 18 18 19 15 15 15 18 18 21 16 16 16 17 17 23 14 14 14 26 26 27 14 14 14 30 30 31 15 15 15 34 34 35 15 15 15 38 38 39 10 10 10 42 42 43 10 10 10 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 41 45 45 7 13 13 12 14 15 14 15 15 16 25 29 25 29 29 17 33 37 33 37 37 18 19 20 19 20 20 18 21 22 21 22 22 17 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 120.1275 120.3543 119.4989 122.6747 118.4179 118.9073 119.8404 120.6484 119.5109 116.5099 115.7722 127.6251 119.1314 119.7324 121.1359 127.4308 117.593 114.9621 122.3665 118.3423 119.2838 102.9904 100.4138 100.8411 114.7324 114.9089 118.9373 105.4363 114.8013 107.0196 111.114 110.1447 108.2097 106.0963 113.8193 106.8283 112.0064 109.3501 108.5504 113.6545 107.4387 109.1806 110.9942 109.0724 106.2209 114.3106 107.2503 108.6534 110.9632 108.9221 106.4261 109.9659 109.4226 110.8522 109.2526 111.0122 106.2489 114.3884 106.5341 112.2239 107.2017 109.3288 106.7196 107.7576 112.86 111.9216 107.4933 108.0213 108.583 106.8443 113.9789 112.1671 107.0334 106.9571 109.4574 112.2461 107.9325 112.2617 107.0003 109.0547 108.1221 109.5148 106.6889 121.156 104.2557 108.0247 105.8863 107.6294 112.6759 114.52 105.8679 106.4267 109.1563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 5 45 45 45 5 5 5 41 41 41 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 12 12 12 14 14 14 13 13 13 25 25 25 29 29 29 13 13 13 16 16 16 29 29 29 13 13 13 16 16 16 25 25 25 13 13 13 33 33 33 37 37 37 13 13 13 17 17 17 37 37 37 13 13 13 17 17 17 33 33 33 14 14 14 19 19 19 20 20 20 15 15 15 21 21 21 22 22 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 41 41 41 41 41 41 45 45 45 45 45 45 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 17 17 17 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 41 45 41 45 7 13 7 13 5 13 5 13 42 43 44 42 43 44 46 47 48 46 47 48 11 14 15 11 14 15 16 25 29 16 25 29 16 25 29 17 33 37 17 33 37 17 33 37 18 19 20 18 19 20 18 19 20 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 18 21 22 18 21 22 18 21 22 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 17 23 24 17 23 24 17 23 24 16 23 24 16 23 24 16 23 178.9895 -1.1228 -2.6042 177.2836 -179.5508 0.6519 2.0465 -177.7508 176.97 0.2033 -2.9172 -179.6839 -179.3551 0.8543 0.4445 -179.3461 151.7969 -26.7593 -31.8799 149.5639 2.8114 -178.1869 -173.535 5.4667 -3.3915 177.6159 176.8222 -2.1704 117.3305 -130.3978 -9.3879 -64.0809 48.1908 169.2006 84.4761 -159.1835 -33.6292 -94.2593 22.0812 147.6355 7.1678 115.2573 -101.4921 -173.799 -65.7094 77.5411 -56.2478 -178.8819 61.0212 -165.899 71.4669 -48.6299 52.4229 -70.2113 169.6919 57.2589 -179.1199 -59.3288 167.2135 -69.1653 50.6258 -51.1729 72.4483 -167.7606 -54.6174 -177.8181 67.3929 70.3504 -52.8503 -167.6393 -169.7511 67.0482 -47.7408 56.3376 174.5867 -68.9598 -63.1838 55.0653 171.5187 175.7738 -65.9771 50.4763 -173.6383 -55.1127 67.7386 -59.5097 59.0159 -178.1328 62.1319 -179.3425 -56.4913 52.0738 175.5329 -69.8006 -72.6756 50.7835 165.45 166.9523 -69.5886 45.0779 174.145 -67.8445 57.247 -65.5038 52.5068 177.5983 55.3326 173.3431 -61.5653 54.3458 172.0165 -68.9232 -60.0612 57.6095 176.6698 177.4758 -64.8535 54.2067 60.3886 -179.6057 -62.7466 -178.3778 -58.3721 58.487 -61.6816 58.3241 175.1831 -58.9373 -179.046 64.1041 179.6271 59.5184 -57.3315 62.7898 -57.319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 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 6 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 6 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 6 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 6 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 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:25,29,33,37,41,45,2,4,18,3,7,16,17,5,12,14,15,10,13/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:48nHC3C3C3C3HC3HHBHC3N4CCCCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s14;s25;s25;s25;s14;s29;s29;s29;s15;s33;s33;s33;s15;s37;s37;s37;s10;s41;s41;s41;s10;s45;s45;s45;/rC:.4187,.7305,-.107;1.4766,.4989,-.0404;2.4185,1.5085,-.1656;1.8875,-.8145,.1714;3.8012,1.2754,-.0898;2.078,2.5265,-.3302;3.2419,-1.0969,.2544;1.162,-1.6135,.2714;3.5617,-2.116,.4187;4.8411,2.5356,-.251;5.9605,.6677,.0633;4.1617,-.0593,.1236;5.6174,-.3164,.2039;6.1493,-.6474,1.6191;6.2226,-1.0493,-1.0172;7.6809,-.5586,1.5541;7.7492,-.9333,-.8974;8.2989,-1.396,.444;8.0688,-.8525,2.5327;7.9622,.4908,1.406;8.1878,-1.5023,-1.7209;8.0308,.1149,-1.0537;9.3849,-1.2769,.456;8.1026,-2.4612,.6015;5.6959,-2.0033,2.1572;6.0533,-2.8514,1.5777;6.1058,-2.1026,3.1649;4.6119,-2.0617,2.2444;5.6328,.4465,2.5557;6.0969,.3048,3.5342;5.8952,1.4403,2.1905;4.5498,.3993,2.6768;5.7854,-2.5067,-1.1519;6.2586,-2.903,-2.0533;6.0897,-3.1393,-.3212;4.7086,-2.5935,-1.2897;5.7691,-.2869,-2.264;6.0198,.7725,-2.1963;6.2859,-.7093,-3.1286;4.6942,-.3764,-2.4264;4.5953,3.6323,.9375;5.311,4.4616,.8654;3.5935,4.0784,.8585;4.6724,3.2269,1.9545;4.6702,3.231,-1.7216;3.6674,3.6671,-1.8352;5.3839,4.0543,-1.8557;4.8058,2.5459,-2.5683; 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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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|14 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|15 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|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 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 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|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 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|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 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|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 0.27108 0.48865 0.00582 -0.04568 0.01475 0.00436 0.00537 1.10441 0.88464 0.23599 0.23657 0.16682 0.75742 0.53011 0.53027 0.42861 0.45730 0.23651 0.15619 0.34413 0.25789 0.03849 0.01572 -0.00814 0.00433 0.00487 0.00958 0.02224 0.01727 1.10447 0.88462 0.23654 0.23319 0.16434 0.76058 0.53005 0.52579 0.41945 0.46278 0.16337 0.27980 0.34935 -0.30360 -0.10935 0.17649 0.00620 0.00394 0.01015 0.00553 0.01949 0.02057 1.10444 0.88463 0.23618 0.23693 0.16424 0.75877 0.53018 0.53138 0.42237 0.47005 0.19794 0.23608 0.33652 0.21189 0.09810 0.10063 0.01924 0.00427 0.00882 0.00659 0.01766 0.02189 1.10444 0.88466 0.23491 0.22908 0.16868 0.75041 0.53858 0.53040 0.43309 0.46124 0.19363 0.15771 0.35784 -0.09847 -0.02876 -0.12298 -0.03735 0.00447 0.00815 0.00808 0.01694 0.01641 0.27309 0.48075 0.02158 -0.06737 0.00571 0.01318 0.00596 1.10436 0.88453 0.23954 0.23140 0.17421 0.75178 0.53144 0.51800 0.44032 0.45503 0.19108 0.23031 0.37196 -0.20425 -0.15855 0.07691 0.00928 0.00398 0.01043 0.00561 0.01613 0.02062 0.27117 0.48667 0.00109 -0.06563 0.00823 0.01081 0.00542 0.27367 0.47273 0.02403 -0.01598 0.00596 0.01386 0.00665 1.13287 0.85384 0.17493 0.16531 0.10826 0.65857 0.36515 0.35531 0.24706 0.39361 0.04906 0.08343 0.05128 0.11725 -0.07199 -0.03557 0.09456 0.01675 0.02150 0.02034 0.02723 0.03089 0.26728 0.36891 0.13810 0.40102 0.00955 0.02428 0.00746 1.10452 0.88448 0.18588 0.24815 0.19169 0.75223 0.45316 0.54604 0.47234 0.45544 0.07800 0.20925 0.37193 -0.06086 0.02436 -0.06651 -0.01060 0.00710 0.00943 0.01302 0.03287 0.02427 1.09551 0.89576 0.25280 0.27043 0.25254 0.86149 0.59097 0.61283 0.59471 0.74170 0.39493 0.44093 0.41839 -0.87503 -0.10129 0.03835 -0.03660 0.00903 0.00782 0.00362 0.00821 0.00562 1.10473 0.88478 0.21833 0.22189 0.15775 0.74199 0.52304 0.52948 0.41188 0.52926 0.27974 0.31941 0.20899 -0.05864 0.00085 0.06001 0.21457 0.02383 0.01565 0.01777 0.01987 0.01591 1.10472 0.88478 0.20721 0.21475 0.17674 0.74231 0.50251 0.51640 0.44721 0.52100 0.26738 0.29271 0.23418 -0.13916 0.09419 0.01960 0.16411 0.01744 0.01950 0.02066 0.01974 0.01612 1.10431 0.88486 0.20320 0.21704 0.22059 0.73264 0.49292 0.51608 0.52242 0.49169 0.18168 0.32552 0.33944 -0.37696 0.02717 -0.07408 -0.08157 0.01587 0.00900 0.00654 0.01801 0.00777 1.10431 0.88486 0.20361 0.21903 0.21794 0.73287 0.49227 0.51966 0.52036 0.49019 0.20483 0.35182 0.29400 -0.32133 0.05018 -0.02393 -0.10939 0.01350 0.01190 0.00919 0.01572 0.00685 1.10428 0.88496 0.21898 0.21738 0.20514 0.72947 0.51693 0.51742 0.50410 0.48117 0.36603 0.30177 0.18662 0.72362 0.06647 -0.00612 -0.03101 0.01646 0.00981 0.01035 0.01695 0.00448 0.27203 0.46624 0.01389 -0.02725 0.00514 0.00528 0.01144 0.27302 0.47058 0.03119 -0.00356 0.00459 0.01246 0.00438 0.27180 0.46747 0.01167 -0.02988 0.00640 0.00658 0.00886 0.27275 0.47054 0.01799 -0.00041 0.00468 0.01228 0.00422 0.27193 0.47569 -0.00439 -0.04956 0.01283 0.00494 0.00447 0.27321 0.47638 0.02894 0.03599 0.00483 0.01285 0.00454 1.10423 0.88479 0.22318 0.20729 0.22023 0.73317 0.52237 0.49558 0.51958 0.48032 0.34766 0.22142 0.35192 0.13279 -0.00180 -0.02282 -0.02731 0.00837 0.00580 0.00898 0.01338 0.00640 0.27323 0.47774 0.02996 0.02751 0.00608 0.00922 0.00860 0.26939 0.47078 0.01213 -0.00842 0.00628 0.00473 0.01162 0.27215 0.47017 0.02845 -0.00336 0.01351 0.00453 0.00542 1.10425 0.88480 0.22061 0.21431 0.21424 0.73355 0.52015 0.50725 0.50726 0.49007 0.32973 0.27288 0.31318 0.23732 -0.01075 -0.03702 -0.01096 0.01028 0.00629 0.00679 0.01491 0.00458 0.26925 0.47186 0.00825 -0.01734 0.00574 0.00485 0.01198 0.27163 0.48188 0.03648 0.01617 0.00506 0.01303 0.00517 0.27072 0.46589 0.00936 0.01380 0.01333 0.00469 0.00472 1.10423 0.88480 0.22298 0.20533 0.22244 0.73352 0.52330 0.49194 0.52211 0.47692 0.34636 0.21686 0.35732 0.19893 -0.01897 -0.01286 -0.01440 0.00784 0.00607 0.00985 0.01314 0.00589 0.26937 0.47115 0.01129 -0.01077 0.00645 0.00528 0.01092 0.27308 0.48147 0.02804 0.00902 0.00605 0.00799 0.00987 0.27132 0.47104 0.02061 0.01755 0.01355 0.00458 0.00533 1.10426 0.88481 0.22374 0.21490 0.20982 0.73356 0.52638 0.50845 0.49880 0.49856 0.35906 0.29317 0.27435 0.17320 0.01115 -0.00614 -0.02905 0.00874 0.00951 0.00739 0.01399 0.00353 0.27179 0.48177 0.03063 -0.01935 0.00518 0.01319 0.00465 0.26931 0.46986 0.00745 -0.01473 0.00732 0.00547 0.00975 0.27074 0.46399 0.00921 -0.00127 0.01292 0.00467 0.00484 1.10421 0.88482 0.22504 0.21431 0.21239 0.72318 0.53368 0.50739 0.50107 0.52855 0.35784 0.40316 0.37475 0.11620 -0.07052 0.03570 0.03172 0.00398 0.01046 0.00585 0.00707 0.00357 0.26384 0.46934 -0.00350 0.01146 0.00947 0.00523 0.00939 0.26310 0.46660 0.01081 -0.00958 0.00623 0.01238 0.00584 0.27181 0.49458 0.05160 -0.01867 0.00780 0.00744 0.01079 1.10419 0.88489 0.21668 0.22029 0.21618 0.72251 0.51148 0.52168 0.51417 0.52633 0.38251 0.37064 0.34327 0.23411 -0.00564 -0.03817 -0.00231 0.00159 0.01007 0.00829 0.00188 0.00845 0.26155 0.47842 0.02124 0.03846 0.00831 0.00887 0.00765 0.26830 0.47741 0.03633 0.02440 0.00884 0.00849 0.00662 0.26814 0.47264 0.04246 0.01237 0.00789 0.00685 0.00926 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 H C C C C H C H H B H C N C C C C C H H H H H H C H H H C H H H C H H H C H H H C H H H C H H H 0.255655 -0.431238 0.056239 -0.598769 0.188833 0.267094 0.095891 0.282248 0.219070 0.140378 -0.216594 0.073823 0.517293 -0.441099 -0.344114 0.215855 0.111546 -1.045243 0.253245 0.207346 0.257097 0.217954 0.284087 0.163258 -0.435542 0.167649 0.233497 0.209133 -0.533711 0.245409 0.170569 0.217480 -0.503620 0.236309 0.184493 0.196033 -0.522162 0.212137 0.245580 0.234895 -0.714445 0.234778 0.244607 0.174653 -0.753082 0.175500 0.169606 0.180379 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 -0.461047 -0.453199 -0.451428 -0.398877 -0.397800 -0.051272 -0.015761 -0.000593 0.009644 0.010776 1.343334 1.402045 1.358930 1.210535 1.146609 1.087157 1.277884 0.205049 0.186852 0.173900 7.410666538382D+02 25.9810 -0.8368 1.1463 26.0197 48.9842 -97.0855 -104.7634 -7.8863 7.4615 -2.7272 99.9391 -46.1306 -53.8085 -7.8863 7.4615 -2.7272 -662.6653 -18.6620 -25.9483 -497.6541 -77.7260 31.5737 -505.1494 -23.0633 -14.6174 -9.8270 -12973.3273 -1980.2321 -1308.6143 -406.5350 -64.6631 190.4766 198.8909 -259.4786 197.9738 -3298.4590 -3115.0348 -576.5193 21.2772 -126.7262 -31.2189 0 -744.7002876 7.277E-9 3.417E-6 74.3022612,-34.296982,-40.0052792,-5.8632662,5.5474591,-2.0276369 C01 [X(C17H29B1N1)] 0.6075239 -0.4518687 0.1982898 -0.000000011 0.000001674 0.000001284 -0.000001293 0.000001784 0.000002444 -0.000001545 -0.000002373 -0.000002375 -0.000000514 0.000002495 0.000001826 -0.000007093 0.000004167 0.000001190 0.000003202 -0.000001352 -0.000001411 -0.000001062 0.000000553 0.000001747 -0.000000851 0.000002338 0.000003580 -0.000001815 0.000001486 0.000002106 0.000015630 0.000003207 -0.000004241 0.000000455 0.000001208 -0.000000531 0.000006057 -0.000000787 0.000003149 -0.000005393 -0.000004166 -0.000002799 -0.000001013 -0.000001051 0.000002269 0.000002091 -0.000001966 0.000002663 0.000000394 0.000001224 -0.000002417 -0.000002289 0.000000449 0.000000794 -0.000002886 -0.000001173 -0.000000043 0.000001148 0.000003253 0.000002349 0.000003609 -0.000003993 0.000001468 -0.000000889 -0.000004692 -0.000000164 0.000000507 -0.000004081 -0.000001668 -0.000000156 -0.000000042 -0.000000548 0.000000528 0.000000004 0.000002453 0.000000131 0.000003827 0.000001174 -0.000003361 0.000002600 0.000004918 -0.000001918 0.000003609 0.000003593 0.000000105 0.000002256 0.000005492 0.000000810 0.000008148 0.000002017 0.000000203 0.000006455 -0.000001293 -0.000000721 0.000003693 -0.000002682 0.000001780 0.000004365 0.000000864 -0.000002575 -0.000004239 0.000003105 -0.000003008 -0.000003787 0.000004649 -0.000000717 0.000000523 0.000003086 -0.000002712 -0.000002777 0.000005290 0.000004624 -0.000002152 -0.000000751 -0.000003147 -0.000003145 0.000000110 -0.000001748 -0.000005498 0.000000154 -0.000002589 -0.000003504 -0.000000531 0.000000448 -0.000007750 -0.000003865 0.000001683 -0.000001534 -0.000002358 0.000001296 0.000004426 -0.000006754 -0.000000719 0.000002532 -0.000007822 0.000003748 0.000004162 -0.000008251 -0.000000601 0.000001078 0.000000386 0.000000797 -0.000003975 -0.000008187 0.000001379 -0.000007477 -0.000005468 228.99959999999987 AuxInfo=1/0/N:25,29,33,37,41,45,2,4,18,3,7,16,17,5,12,14,15,10,13/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:48nHC3C3C3C3HC3HHBHC3N4CCCCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s14;s25;s25;s25;s14;s29;s29;s29;s15;s33;s33;s33;s15;s37;s37;s37;s10;s41;s41;s41;s10;s45;s45;s45;/rC:.2825,.4364,-.2047;1.3527,.2904,-.1214;2.2183,1.3549,-.3232;1.869,-.9663,.1545;3.6126,1.2308,-.2082;1.7979,2.3193,-.5816;3.2418,-1.1395,.2682;1.2115,-1.8182,.2794;3.6317,-2.1244,.4727;4.47,2.5262,-.5432;5.9028,.7193,.245;4.0868,-.0498,.1226;5.5415,-.2352,.298;5.9836,-.6258,1.7544;6.2746,-.8959,-.9201;7.5029,-.4123,1.7912;7.7762,-.6975,-.6718;8.252,-1.1627,.698;7.8516,-.7127,2.7814;7.7185,.6597,1.7025;8.3083,-1.2212,-1.469;8.0134,.3677,-.7881;9.322,-.9686,.7924;8.1258,-2.2431,.8108;5.6175,-2.0473,2.1754;5.9995,-2.8221,1.5178;6.0678,-2.2063,3.1575;4.5439,-2.1765,2.2987;5.2914,.3488,2.709;5.6775,.1625,3.7126;5.4937,1.3932,2.4684;4.2111,.1999,2.7301;5.9193,-2.3639,-1.1303;6.4035,-2.677,-2.0574;6.28,-3.0223,-.3448;4.8488,-2.5124,-1.2651;5.8588,-.1115,-2.1658;6.0468,.9603,-2.0618;6.466,-.4622,-3.0019;4.8096,-.266,-2.4202;5.8872,2.9187,.0403;6.6212,2.9582,-.7749;5.8095,3.9573,.3843;6.3312,2.3621,.868;3.8516,3.5702,-1.5414;3.1931,4.2355,-.9623;4.6062,4.2175,-1.9949;3.2338,3.1332,-2.3293; Gaussian 16 GINC-IRENE4148 PENASFRA me_tetramethylbenzopiperidine AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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:25,29,33,37,41,45,2,4,18,3,7,16,17,5,12,14,15,10,13/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:48nHC3C3C3C3HC3HHBHC3N4CCCCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;s13;s13;s14;s15;s16s17;s16;s16;s17;s17;s18;s18;s14;s25;s25;s25;s14;s29;s29;s29;s15;s33;s33;s33;s15;s37;s37;s37;s10;s41;s41;s41;s10;s45;s45;s45;/rC:.2825,.4364,-.2047;1.3527,.2904,-.1214;2.2183,1.3549,-.3232;1.869,-.9663,.1545;3.6126,1.2308,-.2082;1.7979,2.3193,-.5816;3.2418,-1.1395,.2682;1.2115,-1.8182,.2794;3.6317,-2.1244,.4727;4.47,2.5262,-.5432;5.9028,.7193,.245;4.0868,-.0498,.1226;5.5415,-.2352,.298;5.9836,-.6258,1.7544;6.2746,-.8959,-.9201;7.5029,-.4123,1.7912;7.7762,-.6975,-.6718;8.252,-1.1627,.698;7.8516,-.7127,2.7814;7.7185,.6597,1.7025;8.3083,-1.2212,-1.469;8.0134,.3677,-.7881;9.322,-.9686,.7924;8.1258,-2.2431,.8108;5.6175,-2.0473,2.1754;5.9995,-2.8221,1.5178;6.0678,-2.2063,3.1575;4.5439,-2.1765,2.2987;5.2914,.3488,2.709;5.6775,.1625,3.7126;5.4937,1.3932,2.4684;4.2111,.1999,2.7301;5.9193,-2.3639,-1.1303;6.4035,-2.677,-2.0574;6.28,-3.0223,-.3448;4.8488,-2.5124,-1.2651;5.8588,-.1115,-2.1658;6.0468,.9603,-2.0618;6.466,-.4622,-3.0019;4.8096,-.266,-2.4202;5.8872,2.9187,.0403;6.6212,2.9582,-.7749;5.8095,3.9573,.3843;6.3312,2.3621,.868;3.8516,3.5702,-1.5414;3.1931,4.2355,-.9623;4.6062,4.2175,-1.9949;3.2338,3.1332,-2.3293; me_tetramethylbenzopiperidine 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 2 2 3 3 4 4 5 5 7 7 10 10 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 25 25 25 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 2 3 4 5 6 7 8 10 12 9 12 41 45 13 13 14 15 16 25 29 17 33 37 18 19 20 18 21 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 1.0833 1.3867 1.3864 1.4046 1.0833 1.3884 1.0833 1.5891 1.4052 1.0788 1.3866 1.5821 1.5712 1.022 1.4769 1.5713 1.5677 1.5346 1.5271 1.5298 1.5348 1.5249 1.5297 1.5229 1.092 1.0971 1.5229 1.0922 1.0974 1.0916 1.0936 1.0856 1.092 1.0883 1.0914 1.0907 1.0907 1.0918 1.0865 1.0892 1.0931 1.0912 1.0906 1.0976 1.0968 1.0919 1.1008 1.0927 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 41 5 5 7 11 11 11 12 12 14 13 13 13 16 16 25 13 13 13 17 17 33 14 14 14 18 18 19 15 15 15 18 18 21 16 16 16 17 17 23 14 14 14 26 26 27 14 14 14 30 30 31 15 15 15 34 34 35 15 15 15 38 38 39 10 10 10 42 42 43 10 10 10 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 41 45 45 7 13 13 12 14 15 14 15 15 16 25 29 25 29 29 17 33 37 33 37 37 18 19 20 19 20 20 18 21 22 21 22 22 17 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 120.1275 120.3543 119.4989 122.6747 118.4179 118.9073 119.8404 120.6484 119.5109 116.5099 115.7722 127.6251 119.1314 119.7324 121.1359 127.4308 117.593 114.9621 122.3665 118.3423 119.2838 102.9904 100.4138 100.8411 114.7324 114.9089 118.9373 105.4363 114.8013 107.0196 111.114 110.1447 108.2097 106.0963 113.8193 106.8283 112.0064 109.3501 108.5504 113.6545 107.4387 109.1806 110.9942 109.0724 106.2209 114.3106 107.2503 108.6534 110.9632 108.9221 106.4261 109.9659 109.4226 110.8522 109.2526 111.0122 106.2489 114.3884 106.5341 112.2239 107.2017 109.3288 106.7196 107.7576 112.86 111.9216 107.4933 108.0213 108.583 106.8443 113.9789 112.1671 107.0334 106.9571 109.4574 112.2461 107.9325 112.2617 107.0003 109.0547 108.1221 109.5148 106.6889 121.156 104.2557 108.0247 105.8863 107.6294 112.6759 114.52 105.8679 106.4267 109.1563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 5 45 45 45 5 5 5 41 41 41 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 12 12 12 14 14 14 13 13 13 25 25 25 29 29 29 13 13 13 16 16 16 29 29 29 13 13 13 16 16 16 25 25 25 13 13 13 33 33 33 37 37 37 13 13 13 17 17 17 37 37 37 13 13 13 17 17 17 33 33 33 14 14 14 19 19 19 20 20 20 15 15 15 21 21 21 22 22 22 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 41 41 41 41 41 41 45 45 45 45 45 45 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 17 17 17 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 41 45 41 45 7 13 7 13 5 13 5 13 42 43 44 42 43 44 46 47 48 46 47 48 11 14 15 11 14 15 16 25 29 16 25 29 16 25 29 17 33 37 17 33 37 17 33 37 18 19 20 18 19 20 18 19 20 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 18 21 22 18 21 22 18 21 22 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 17 23 24 17 23 24 17 23 24 16 23 24 16 23 24 16 23 24 178.9895 -1.1228 -2.6042 177.2836 -179.5508 0.6519 2.0465 -177.7508 176.97 0.2033 -2.9172 -179.6839 -179.3551 0.8543 0.4445 -179.3461 151.7969 -26.7593 -31.8799 149.5639 2.8114 -178.1869 -173.535 5.4667 -3.3915 177.6159 176.8222 -2.1704 117.3305 -130.3978 -9.3879 -64.0809 48.1908 169.2006 84.4761 -159.1835 -33.6292 -94.2593 22.0812 147.6355 7.1678 115.2573 -101.4921 -173.799 -65.7094 77.5411 -56.2478 -178.8819 61.0212 -165.899 71.4669 -48.6299 52.4229 -70.2113 169.6919 57.2589 -179.1199 -59.3288 167.2135 -69.1653 50.6258 -51.1729 72.4483 -167.7606 -54.6174 -177.8181 67.3929 70.3504 -52.8503 -167.6393 -169.7511 67.0482 -47.7408 56.3376 174.5867 -68.9598 -63.1838 55.0653 171.5187 175.7738 -65.9771 50.4763 -173.6383 -55.1127 67.7386 -59.5097 59.0159 -178.1328 62.1319 -179.3425 -56.4913 52.0738 175.5329 -69.8006 -72.6756 50.7835 165.45 166.9523 -69.5886 45.0779 174.145 -67.8445 57.247 -65.5038 52.5068 177.5983 55.3326 173.3431 -61.5653 54.3458 172.0165 -68.9232 -60.0612 57.6095 176.6698 177.4758 -64.8535 54.2067 60.3886 -179.6057 -62.7466 -178.3778 -58.3721 58.487 -61.6816 58.3241 175.1831 -58.9373 -179.046 64.1041 179.6271 59.5184 -57.3315 62.7898 -57.319 -174.1689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00146 0.00183 0.00206 0.00249 0.00385 0.00532 0.00637 0.00700 0.00878 0.01211 0.01417 0.01693 0.01760 0.01815 0.02051 0.02226 0.02273 0.02437 0.02536 0.02727 0.02798 0.02841 0.03601 0.03752 0.03818 0.03908 0.03983 0.04001 0.04114 0.04231 0.04306 0.04363 0.04503 0.04665 0.04674 0.04823 0.04874 0.04968 0.05094 0.05224 0.05321 0.05390 0.05451 0.05562 0.06017 0.06381 0.06718 0.07248 0.07640 0.07776 0.08298 0.08773 0.09265 0.09791 0.10478 0.10525 0.10793 0.11106 0.11359 0.11652 0.11913 0.12026 0.12106 0.12214 0.12268 0.12506 0.12644 0.12671 0.12847 0.14240 0.14364 0.14808 0.14873 0.15092 0.15644 0.15689 0.15986 0.16150 0.16384 0.17144 0.18108 0.18241 0.18758 0.19264 0.19541 0.21389 0.22944 0.23534 0.24304 0.25448 0.26646 0.26810 0.27622 0.28115 0.28437 0.28533 0.28841 0.29548 0.31070 0.31671 0.32519 0.32910 0.32951 0.33256 0.33389 0.33669 0.33840 0.34037 0.34235 0.34275 0.34305 0.34352 0.34375 0.34455 0.34485 0.34504 0.34549 0.34607 0.34653 0.34808 0.34887 0.35051 0.35424 0.35611 0.36015 0.36453 0.36530 0.36911 0.37660 0.38621 0.39079 0.41548 0.42683 0.45029 0.47581 0.48341 0.51844 0.74090 Angle between quadratic step and forces= 71.78 degrees. 1 2 0.00015950 0.00000002 0.00000001 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 2.04719 2.62058 2.61986 2.65425 2.04709 2.62361 2.04710 3.00304 2.65536 2.03863 2.62027 2.98968 2.96911 1.93128 2.79102 2.96938 2.96260 2.90004 2.88582 2.89089 2.90044 2.88156 2.89064 2.87793 2.06353 2.07314 2.87789 2.06401 2.07383 2.06280 2.06666 2.05155 2.06364 2.05662 2.06244 2.06117 2.06113 2.06320 2.05322 2.05827 2.06567 2.06208 2.06090 2.07415 2.07264 2.06333 2.08014 2.06498 2.06452 2.09662 2.10058 2.08565 2.14108 2.06678 2.07532 2.09161 2.10571 2.08586 2.03348 2.02061 2.22748 2.07924 2.08972 2.11422 2.22409 2.05238 2.00647 2.13570 2.06546 2.08190 1.79752 1.75255 1.76001 2.00246 2.00554 2.07585 1.84021 2.00366 1.86785 1.93931 1.92239 1.88862 1.85173 1.98652 1.86451 1.95488 1.90852 1.89456 1.98365 1.87516 1.90556 1.93721 1.90367 1.85390 1.99510 1.87187 1.89636 1.93667 1.90105 1.85749 1.91927 1.90978 1.93474 1.90682 1.93753 1.85439 1.99645 1.85937 1.95868 1.87102 1.90815 1.86261 1.88073 1.96978 1.95340 1.87611 1.88533 1.89513 1.86478 1.98931 1.95769 1.86809 1.86675 1.91039 1.95906 1.88378 1.95934 1.86751 1.90336 1.88709 1.91139 1.86207 2.11457 1.81961 1.88539 1.84807 1.87849 1.96657 1.99875 1.84774 1.85750 1.90514 3.12396 -0.01960 -0.04545 3.09418 -3.13375 0.01138 0.03572 -3.10234 3.08871 0.00355 -0.05092 -3.13608 -3.13034 0.01491 0.00776 -3.13018 2.64936 -0.46704 -0.55641 2.61038 0.04907 -3.10995 -3.02876 0.09541 -0.05919 3.09998 3.08613 -0.03788 2.04780 -2.27587 -0.16385 -1.11842 0.84109 2.95311 1.47439 -2.77828 -0.58694 -1.64514 0.38539 2.57672 0.12510 2.01162 -1.77137 -3.03336 -1.14685 1.35335 -0.98171 -3.12208 1.06502 -2.89548 1.24733 -0.84875 0.91495 -1.22542 2.96168 0.99936 -3.12623 -1.03548 2.91843 -1.20716 0.88359 -0.89314 1.26446 -2.92797 -0.95325 -3.10351 1.17623 1.22785 -0.92241 -2.92586 -2.96272 1.17021 -0.83323 0.98328 3.04711 -1.20358 -1.10277 0.96107 2.99357 3.06783 -1.15152 0.88098 -3.03056 -0.96190 1.18226 -1.03864 1.03002 -3.10900 1.08441 -3.13012 -0.98596 0.90886 3.06363 -1.21825 -1.26843 0.88634 2.88765 2.91387 -1.21455 0.78676 3.03940 -1.18411 0.99915 -1.14326 0.91642 3.09967 0.96574 3.02541 -1.07452 0.94851 3.00225 -1.20294 -1.04826 1.00548 3.08347 3.09754 -1.13191 0.94609 1.05398 -3.13471 -1.09514 -3.11328 -1.01879 1.02079 -1.07655 1.01795 3.05752 -1.02865 -3.12494 1.11883 3.13508 1.03879 -1.00062 1.09589 -1.00040 -3.03982 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00004 0.00002 -0.00000 0.00005 0.00008 0.00008 0.00010 0.00013 0.00013 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00009 -0.00011 -0.00009 -0.00009 -0.00011 -0.00009 -0.00007 -0.00008 -0.00006 0.00012 0.00011 0.00014 0.00010 0.00010 0.00012 0.00013 0.00013 0.00016 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 0.00023 0.00026 0.00023 0.00023 0.00026 0.00023 0.00025 0.00027 0.00024 0.00006 0.00004 0.00005 0.00007 0.00005 0.00006 0.00006 0.00004 0.00005 -0.00024 -0.00026 -0.00026 -0.00026 -0.00029 -0.00028 -0.00026 -0.00028 -0.00027 -0.00013 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00012 -0.00009 -0.00009 -0.00010 -0.00011 -0.00012 -0.00009 -0.00010 -0.00011 -0.00013 -0.00014 -0.00016 0.00000 0.00002 0.00003 0.00002 0.00004 0.00005 0.00002 0.00003 0.00004 2.04719 2.62058 2.61986 2.65425 2.04708 2.62361 2.04710 3.00308 2.65537 2.03863 2.62027 2.98965 2.96912 1.93129 2.79100 2.96939 2.96260 2.90005 2.88582 2.89091 2.90042 2.88157 2.89064 2.87793 2.06354 2.07313 2.87789 2.06401 2.07383 2.06280 2.06665 2.05154 2.06364 2.05662 2.06244 2.06117 2.06113 2.06320 2.05322 2.05827 2.06567 2.06208 2.06091 2.07415 2.07265 2.06332 2.08016 2.06498 2.06452 2.09663 2.10058 2.08564 2.14109 2.06679 2.07531 2.09161 2.10571 2.08586 2.03353 2.02060 2.22743 2.07923 2.08973 2.11423 2.22409 2.05233 2.00651 2.13570 2.06546 2.08190 1.79752 1.75253 1.76000 2.00245 2.00556 2.07586 1.84022 2.00365 1.86783 1.93930 1.92239 1.88864 1.85171 1.98652 1.86451 1.95488 1.90852 1.89457 1.98368 1.87515 1.90557 1.93720 1.90366 1.85388 1.99508 1.87187 1.89637 1.93666 1.90106 1.85749 1.91930 1.90976 1.93474 1.90680 1.93753 1.85439 1.99644 1.85938 1.95869 1.87103 1.90814 1.86259 1.88074 1.96978 1.95339 1.87612 1.88533 1.89511 1.86479 1.98928 1.95771 1.86808 1.86675 1.91040 1.95908 1.88379 1.95933 1.86752 1.90334 1.88709 1.91145 1.86203 2.11455 1.81958 1.88539 1.84809 1.87844 1.96661 1.99870 1.84777 1.85753 1.90514 3.12394 -0.01961 -0.04549 3.09414 -3.13374 0.01139 0.03576 -3.10229 3.08861 0.00355 -0.05102 -3.13607 -3.13033 0.01491 0.00776 -3.13019 2.64920 -0.46714 -0.55668 2.61016 0.04910 -3.10993 -3.02860 0.09555 -0.05923 3.09996 3.08609 -0.03791 2.04790 -2.27580 -0.16380 -1.11838 0.84111 2.95311 1.47444 -2.77819 -0.58686 -1.64504 0.38552 2.57685 0.12512 2.01161 -1.77135 -3.03336 -1.14687 1.35336 -0.98172 -3.12208 1.06501 -2.89547 1.24735 -0.84874 0.91493 -1.22544 2.96165 0.99927 -3.12634 -1.03557 2.91833 -1.20727 0.88350 -0.89320 1.26438 -2.92804 -0.95314 -3.10340 1.17637 1.22795 -0.92231 -2.92573 -2.96258 1.17034 -0.83308 0.98325 3.04710 -1.20359 -1.10279 0.96106 2.99355 3.06779 -1.15154 0.88094 -3.03033 -0.96164 1.18249 -1.03841 1.03028 -3.10878 1.08465 -3.12984 -0.98572 0.90892 3.06367 -1.21820 -1.26835 0.88639 2.88771 2.91393 -1.21451 0.78680 3.03916 -1.18437 0.99889 -1.14352 0.91613 3.09939 0.96548 3.02513 -1.07479 0.94838 3.00215 -1.20304 -1.04838 1.00538 3.08338 3.09742 -1.13200 0.94599 1.05388 -3.13482 -1.09526 -3.11337 -1.01889 1.02068 -1.07668 1.01780 3.05737 -1.02865 -3.12492 1.11886 3.13511 1.03883 -1.00058 1.09590 -1.00037 -3.03978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000767 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.435327e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 10 10 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 25 25 25 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 2 3 4 5 6 7 8 10 12 9 12 41 45 13 13 14 15 16 25 29 17 33 37 18 19 20 18 21 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 1.0833 1.3867 1.3864 1.4046 1.0833 1.3884 1.0833 1.5891 1.4052 1.0788 1.3866 1.5821 1.5712 1.022 1.4769 1.5713 1.5677 1.5346 1.5271 1.5298 1.5348 1.5249 1.5297 1.5229 1.092 1.0971 1.5229 1.0922 1.0974 1.0916 1.0936 1.0856 1.092 1.0883 1.0914 1.0907 1.0907 1.0918 1.0865 1.0892 1.0931 1.0912 1.0906 1.0976 1.0968 1.0919 1.1008 1.0927 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 41 5 5 7 11 11 11 12 12 14 13 13 13 16 16 25 13 13 13 17 17 33 14 14 14 18 18 19 15 15 15 18 18 21 16 16 16 17 17 23 14 14 14 26 26 27 14 14 14 30 30 31 15 15 15 34 34 35 15 15 15 38 38 39 10 10 10 42 42 43 10 10 10 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 41 45 45 7 13 13 12 14 15 14 15 15 16 25 29 25 29 29 17 33 37 33 37 37 18 19 20 19 20 20 18 21 22 21 22 22 17 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 120.1275 120.3543 119.4989 122.6747 118.4179 118.9073 119.8404 120.6484 119.5109 116.5099 115.7722 127.6251 119.1314 119.7324 121.1359 127.4308 117.593 114.9621 122.3665 118.3423 119.2838 102.9904 100.4138 100.8411 114.7324 114.9089 118.9373 105.4363 114.8013 107.0196 111.114 110.1447 108.2097 106.0963 113.8193 106.8283 112.0064 109.3501 108.5504 113.6545 107.4387 109.1806 110.9942 109.0724 106.2209 114.3106 107.2503 108.6534 110.9632 108.9221 106.4261 109.9659 109.4226 110.8522 109.2526 111.0122 106.2489 114.3884 106.5341 112.2239 107.2017 109.3288 106.7196 107.7576 112.86 111.9216 107.4933 108.0213 108.583 106.8443 113.9789 112.1671 107.0334 106.9571 109.4574 112.2461 107.9325 112.2617 107.0003 109.0547 108.1221 109.5148 106.6889 121.156 104.2557 108.0247 105.8863 107.6294 112.6759 114.52 105.8679 106.4267 109.1563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 5 45 45 45 5 5 5 41 41 41 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 12 12 12 14 14 14 13 13 13 25 25 25 29 29 29 13 13 13 16 16 16 29 29 29 13 13 13 16 16 16 25 25 25 13 13 13 33 33 33 37 37 37 13 13 13 17 17 17 37 37 37 13 13 13 17 17 17 33 33 33 14 14 14 19 19 19 20 20 20 15 15 15 21 21 21 22 22 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 41 41 41 41 41 41 45 45 45 45 45 45 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 17 17 17 17 17 17 17 17 17 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 41 45 41 45 7 13 7 13 5 13 5 13 42 43 44 42 43 44 46 47 48 46 47 48 11 14 15 11 14 15 16 25 29 16 25 29 16 25 29 17 33 37 17 33 37 17 33 37 18 19 20 18 19 20 18 19 20 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 18 21 22 18 21 22 18 21 22 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 17 23 24 17 23 24 17 23 24 16 23 24 16 23 24 16 23 178.9895 -1.1228 -2.6042 177.2836 -179.5508 0.6519 2.0465 -177.7508 176.97 0.2033 -2.9172 -179.6839 -179.3551 0.8543 0.4445 -179.3461 151.7969 -26.7593 -31.8799 149.5639 2.8114 -178.1869 -173.535 5.4667 -3.3915 177.6159 176.8222 -2.1704 117.3305 -130.3978 -9.3879 -64.0809 48.1908 169.2006 84.4761 -159.1835 -33.6292 -94.2593 22.0812 147.6355 7.1678 115.2573 -101.4921 -173.799 -65.7094 77.5411 -56.2478 -178.8819 61.0212 -165.899 71.4669 -48.6299 52.4229 -70.2113 169.6919 57.2589 -179.1199 -59.3288 167.2135 -69.1653 50.6258 -51.1729 72.4483 -167.7606 -54.6174 -177.8181 67.3929 70.3504 -52.8503 -167.6393 -169.7511 67.0482 -47.7408 56.3376 174.5867 -68.9598 -63.1838 55.0653 171.5187 175.7738 -65.9771 50.4763 -173.6383 -55.1127 67.7386 -59.5097 59.0159 -178.1328 62.1319 -179.3425 -56.4913 52.0738 175.5329 -69.8006 -72.6756 50.7835 165.45 166.9523 -69.5886 45.0779 174.145 -67.8445 57.247 -65.5038 52.5068 177.5983 55.3326 173.3431 -61.5653 54.3458 172.0165 -68.9232 -60.0612 57.6095 176.6698 177.4758 -64.8535 54.2067 60.3886 -179.6057 -62.7466 -178.3778 -58.3721 58.487 -61.6816 58.3241 175.1831 -58.9373 -179.046 64.1041 179.6271 59.5184 -57.3315 62.7898 -57.319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.083329 0.000000 2.145872 1.386750 0.000000 2.147922 1.386368 2.395505 0.000000 3.423528 2.449282 1.404568 2.828316 0.000000 2.446149 2.127528 1.083273 3.367826 2.148788 0.000000 3.385924 2.401047 2.760377 1.388356 2.446047 3.843235 0.000000 2.486067 2.150968 3.383078 1.083276 3.911456 4.266592 2.140724 0.000000 4.270092 3.373121 3.838872 2.132978 3.423676 4.921458 1.078799 2.447151 0.000000 4.692222 3.859309 2.547694 4.410225 1.589140 2.680394 3.950269 5.492562 4.833516 0.000000 5.645309 4.584880 3.781870 4.372774 2.389979 4.482549 3.246029 5.333664 3.646392 2.437007 0.000000 3.849154 2.765929 2.379818 2.399923 1.405158 3.368643 1.386586 3.379163 2.152520 2.688174 1.975964 0.000000 5.325484 4.242414 3.736107 3.747352 2.475140 4.616700 2.471315 4.610313 2.691981 3.079170 1.021991 1.476944 0.000000 6.121149 5.079639 4.734696 4.427832 3.594529 5.625870 3.160711 5.135162 3.069163 4.183921 2.023386 2.567560 1.571329 0.000000 6.179955 5.125444 4.677251 4.535312 3.480837 5.522074 3.266395 5.284329 3.230120 3.887134 2.026078 2.567027 1.567743 2.703844 0.000000 7.539040 6.478869 5.959932 5.892904 4.672455 6.755622 4.583117 6.621385 4.433420 4.825216 2.496304 3.819052 2.471408 1.534633 3.015602 0.000000 7.593310 6.522216 5.934993 5.970737 4.611775 6.696915 4.651830 6.727209 4.530148 4.619444 2.521407 3.829089 2.479485 3.017449 1.534846 2.494493 0.000000 8.178280 7.098067 6.617183 6.409108 5.298504 7.444251 5.028645 7.083292 4.724655 5.426969 3.044005 4.349525 2.892550 2.559269 2.568967 1.522935 1.522914 0.000000 8.217592 7.188055 6.756379 6.538905 5.539394 7.559804 5.267731 7.181438 5.013043 5.742764 3.504577 4.656482 3.425200 2.133524 4.027665 1.091974 3.454097 2.168724 0.000000 7.679869 6.632145 5.902460 6.265517 4.564567 6.559305 5.033376 7.106695 5.095566 4.368035 2.329061 4.023507 2.740906 2.159840 3.373878 1.097059 2.735453 2.148196 1.750778 0.000000 8.292106 7.244371 6.711034 6.645687 5.445329 7.463787 5.356668 7.333311 5.143534 5.443599 3.534138 4.661147 3.427753 4.018579 2.131426 3.454254 1.092227 2.168508 4.304999 3.734193 0.000000 7.753134 6.694378 5.896967 6.357797 4.521957 6.517951 5.114243 7.223769 5.196037 4.156279 2.376066 4.052380 2.766444 3.401684 2.153500 2.742619 1.097423 2.146517 3.732966 2.524988 1.753623 0.000000 9.202221 8.119715 7.556913 7.480293 6.199711 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7.888948 6.518170 6.741801 5.733057 7.977266 7.918195 7.267239 7.610167 8.163790 7.164369 6.113212 7.162571 5.581517 5.929351 6.234415 6.624129 7.148973 5.967719 4.176805 3.564542 4.881245 3.747790 3.563941 3.731152 3.831127 4.517933 1.092495 1.756523 1.780764 0.000000 0.5214002 0.3364661 0.2938983 1 -744.700287581 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= 9.98D+01 3.62D+00. AX will form 47 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 8.80D+00 4.14D-01. 144 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 1.80D-01 7.55D-02. 144 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 1.59D-03 4.72D-03. 144 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.18D-05 2.52D-04. 144 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 7.28D-08 1.57D-05. 133 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 3.96D-10 1.14D-06. 32 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.75D-12 7.57D-08. 3 vectors produced by pass 8 Test12= 3.88D-14 1.00D-09 XBig12= 8.55D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1032 with 147 vectors. Isotropic polarizability for W= 0.000000 235.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.461047 -0.453199 -0.451428 -0.398877 -0.397800 -0.051272 -0.015761 -0.000593 0.009644 0.010776 1.343334 1.402045 1.358930 1.210535 1.146609 1.087157 1.277884 0.205049 0.186852 0.173900 7.410666545966D+02 PT139966.100S 2024-02-10T23:12:48.000 -10.35624 -10.35385 -10.34946 -10.34945 -10.34895 -10.34832 -10.34220 -10.34170 -10.33983 -10.33964 -10.33885 -10.31826 -10.29781 -6.91546 -1.17661 -1.03149 -0.99918 -0.98962 -0.92766 -0.91997 -0.90942 -0.87447 -0.86509 -0.85607 -0.85006 -0.83037 -0.79514 -0.78024 -0.75849 -0.75509 -0.72388 -0.69768 -0.65578 -0.65033 -0.64687 -0.62842 -0.61101 -0.60749 -0.60197 -0.58996 -0.58468 -0.57733 -0.57297 -0.56954 -0.55675 -0.55476 -0.54157 -0.53943 -0.53419 -0.53261 -0.52752 -0.52156 -0.51745 -0.51553 -0.51065 -0.50829 -0.50004 -0.49712 -0.48807 -0.47190 -0.47163 -0.46105 -0.45320 -0.45143 -0.39888 -0.39780 -0.05127 -0.01576 -0.00059 0.00964 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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 0.27108 0.48865 0.00582 -0.04568 0.01475 0.00436 0.00537 1.10441 0.88464 0.23599 0.23657 0.16682 0.75742 0.53011 0.53027 0.42861 0.45730 0.23651 0.15619 0.34413 0.25789 0.03849 0.01572 -0.00814 0.00433 0.00487 0.00958 0.02224 0.01727 1.10447 0.88462 0.23654 0.23319 0.16434 0.76058 0.53005 0.52579 0.41945 0.46278 0.16337 0.27980 0.34935 -0.30360 -0.10935 0.17649 0.00620 0.00394 0.01015 0.00553 0.01949 0.02057 1.10444 0.88463 0.23618 0.23693 0.16424 0.75877 0.53018 0.53138 0.42237 0.47005 0.19794 0.23608 0.33652 0.21189 0.09810 0.10063 0.01924 0.00427 0.00882 0.00659 0.01766 0.02189 1.10444 0.88466 0.23491 0.22908 0.16868 0.75041 0.53858 0.53040 0.43309 0.46124 0.19363 0.15771 0.35784 -0.09847 -0.02876 -0.12298 -0.03735 0.00447 0.00815 0.00808 0.01694 0.01641 0.27309 0.48075 0.02158 -0.06737 0.00571 0.01318 0.00596 1.10436 0.88453 0.23954 0.23140 0.17421 0.75178 0.53144 0.51800 0.44032 0.45503 0.19108 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0.21475 0.17674 0.74231 0.50251 0.51640 0.44721 0.52100 0.26738 0.29271 0.23418 -0.13916 0.09419 0.01960 0.16411 0.01744 0.01950 0.02066 0.01974 0.01612 1.10431 0.88486 0.20320 0.21704 0.22059 0.73264 0.49292 0.51608 0.52242 0.49169 0.18168 0.32552 0.33944 -0.37696 0.02717 -0.07408 -0.08157 0.01587 0.00900 0.00654 0.01801 0.00777 1.10431 0.88486 0.20361 0.21903 0.21794 0.73287 0.49227 0.51966 0.52036 0.49019 0.20483 0.35182 0.29400 -0.32133 0.05018 -0.02393 -0.10939 0.01350 0.01190 0.00919 0.01572 0.00685 1.10428 0.88496 0.21898 0.21738 0.20514 0.72947 0.51693 0.51742 0.50410 0.48117 0.36603 0.30177 0.18662 0.72362 0.06647 -0.00612 -0.03101 0.01646 0.00981 0.01035 0.01695 0.00448 0.27203 0.46624 0.01389 -0.02725 0.00514 0.00528 0.01144 0.27302 0.47058 0.03119 -0.00356 0.00459 0.01246 0.00438 0.27180 0.46747 0.01167 -0.02988 0.00640 0.00658 0.00886 0.27275 0.47054 0.01799 -0.00041 0.00468 0.01228 0.00422 0.27193 0.47569 -0.00439 -0.04956 0.01283 0.00494 0.00447 0.27321 0.47638 0.02894 0.03599 0.00483 0.01285 0.00454 1.10423 0.88479 0.22318 0.20729 0.22023 0.73317 0.52237 0.49558 0.51958 0.48032 0.34766 0.22142 0.35192 0.13279 -0.00180 -0.02282 -0.02731 0.00837 0.00580 0.00898 0.01338 0.00640 0.27323 0.47774 0.02996 0.02751 0.00608 0.00922 0.00860 0.26939 0.47078 0.01213 -0.00842 0.00628 0.00473 0.01162 0.27215 0.47017 0.02845 -0.00336 0.01351 0.00453 0.00542 1.10425 0.88480 0.22061 0.21431 0.21424 0.73355 0.52015 0.50725 0.50726 0.49007 0.32973 0.27288 0.31318 0.23732 -0.01075 -0.03702 -0.01096 0.01028 0.00629 0.00679 0.01491 0.00458 0.26925 0.47186 0.00825 -0.01734 0.00574 0.00485 0.01198 0.27163 0.48188 0.03648 0.01617 0.00506 0.01303 0.00517 0.27072 0.46589 0.00936 0.01380 0.01333 0.00469 0.00472 1.10423 0.88480 0.22298 0.20533 0.22244 0.73352 0.52330 0.49194 0.52211 0.47692 0.34636 0.21686 0.35732 0.19893 -0.01897 -0.01286 -0.01440 0.00784 0.00607 0.00985 0.01314 0.00589 0.26937 0.47115 0.01129 -0.01077 0.00645 0.00528 0.01092 0.27308 0.48147 0.02804 0.00902 0.00605 0.00799 0.00987 0.27132 0.47104 0.02061 0.01755 0.01355 0.00458 0.00533 1.10426 0.88481 0.22374 0.21490 0.20982 0.73356 0.52638 0.50845 0.49880 0.49856 0.35906 0.29317 0.27435 0.17320 0.01115 -0.00614 -0.02905 0.00874 0.00951 0.00739 0.01399 0.00353 0.27179 0.48177 0.03063 -0.01935 0.00518 0.01319 0.00465 0.26931 0.46986 0.00745 -0.01473 0.00732 0.00547 0.00975 0.27074 0.46399 0.00921 -0.00127 0.01292 0.00467 0.00484 1.10421 0.88482 0.22504 0.21431 0.21239 0.72318 0.53368 0.50739 0.50107 0.52855 0.35784 0.40316 0.37475 0.11620 -0.07052 0.03570 0.03172 0.00398 0.01046 0.00585 0.00707 0.00357 0.26384 0.46934 -0.00350 0.01146 0.00947 0.00523 0.00939 0.26310 0.46660 0.01081 -0.00958 0.00623 0.01238 0.00584 0.27181 0.49458 0.05160 -0.01867 0.00780 0.00744 0.01079 1.10419 0.88489 0.21668 0.22029 0.21618 0.72251 0.51148 0.52168 0.51417 0.52633 0.38251 0.37064 0.34327 0.23411 -0.00564 -0.03817 -0.00231 0.00159 0.01007 0.00829 0.00188 0.00845 0.26155 0.47842 0.02124 0.03846 0.00831 0.00887 0.00765 0.26830 0.47741 0.03633 0.02440 0.00884 0.00849 0.00662 0.26814 0.47264 0.04246 0.01237 0.00789 0.00685 0.00926 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 H C C C C H C H H B H C N C C C C C H H H H H H C H H H C H H H C H H H C H H H C H H H C H H H 0.255655 -0.431238 0.056239 -0.598769 0.188833 0.267094 0.095891 0.282248 0.219070 0.140378 -0.216594 0.073823 0.517292 -0.441099 -0.344114 0.215855 0.111546 -1.045243 0.253245 0.207346 0.257097 0.217954 0.284087 0.163258 -0.435542 0.167650 0.233497 0.209133 -0.533711 0.245409 0.170569 0.217480 -0.503620 0.236309 0.184493 0.196033 -0.522162 0.212137 0.245580 0.234895 -0.714445 0.234778 0.244607 0.174653 -0.753082 0.175500 0.169606 0.180379 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 12 13 14 15 16 17 18 25 29 33 37 41 45 C C C C C B C N C C C C C C C C C C C -0.175582 0.323332 -0.316521 0.188833 0.314962 0.140378 0.073823 0.300698 -0.441099 -0.344114 0.676445 0.586598 -0.597898 0.174737 0.099747 0.113215 0.170450 -0.060407 -0.227598 1.00000 260.463 -2.799 245.167 6.245 -15.968 200.990 243.799 2.865 242.831 2.683 -10.624 199.746 -16.9236 0.0002 0.0003 0.0003 9.1654 21.0167 44.5067 57.3497 82.1169 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 43.5645 57.2898 82.0585 123.8348 141.0011 153.7237 164.9649 179.7804 193.8747 208.4263 225.3922 253.4401 267.3716 296.3202 303.7967 311.2745 322.8460 326.3012 333.7746 341.5319 353.4683 371.8193 394.8564 412.5112 424.6878 438.2414 461.9676 472.9481 487.8011 493.7275 522.5901 534.1155 558.0068 587.9915 655.2556 686.2961 719.2710 745.8290 757.9344 788.0746 796.6329 812.8934 848.5722 854.8733 869.7364 884.9732 895.9439 913.7499 916.2602 935.0635 949.3410 959.6163 978.1045 986.9679 999.3189 1013.5931 1025.9756 1032.4900 1040.7514 1045.3000 1084.1400 1092.2619 1093.6824 1116.3006 1123.1782 1144.2134 1151.4061 1188.3911 1207.9078 1226.2739 1239.8793 1243.1434 1257.4081 1263.8798 1270.8392 1273.0747 1306.9459 1317.6973 1340.5940 1350.6150 1356.7554 1380.5502 1404.4830 1410.7031 1417.5258 1427.1725 1433.7244 1442.3827 1451.2221 1454.8328 1458.2185 1466.3708 1482.2073 1483.9533 1488.0842 1490.8904 1496.2887 1496.9794 1503.2289 1511.4210 1515.0827 1520.2606 1528.9465 1531.7641 1534.0726 1539.6649 1544.8383 1645.2757 1683.9148 3019.6503 3033.6733 3036.2959 3045.0896 3064.7794 3072.4044 3077.4028 3084.4204 3088.6013 3092.1200 3096.5503 3113.5656 3119.0152 3123.4142 3128.3002 3137.0797 3143.0887 3151.5862 3153.3133 3157.9190 3162.7822 3163.0600 3188.8828 3206.3908 3217.8971 3219.8144 3227.6671 3262.7650 3460.8531 3.0014 2.7838 3.8012 3.0869 2.7663 3.5880 2.1688 1.1716 1.4745 1.5163 2.0193 1.8728 1.6161 2.5597 1.6758 2.0356 2.1327 1.7352 1.7759 2.5877 1.8657 1.6255 2.3474 2.5417 2.5108 2.4950 2.5007 2.2949 2.5926 2.9229 2.7431 2.9770 3.0358 2.1436 4.8451 2.4178 1.6258 4.0694 3.6950 1.5235 2.3709 2.3245 1.4076 1.9558 2.0272 2.5761 1.7426 1.7692 2.9947 1.6683 1.5464 1.4784 1.7808 1.6375 1.7255 1.3848 1.3862 1.4058 2.9051 1.3273 2.1180 1.6189 1.8332 1.4903 2.3434 2.0282 2.7323 2.1165 1.1478 2.1943 2.6102 1.5143 2.3808 1.5977 1.9119 2.1605 1.9534 2.0882 1.3495 1.3315 1.6552 1.4336 1.3750 1.5158 1.2705 1.2527 1.2643 1.2991 1.2328 1.2752 1.0579 1.1273 1.0736 1.0974 1.0631 1.0964 1.1836 1.2033 1.3379 1.0927 1.0706 1.0605 1.2696 1.1622 1.1214 1.1955 1.2899 5.2103 5.5701 1.0480 1.0434 1.0691 1.0692 1.0373 1.0372 1.0624 1.0405 1.0932 1.0464 1.0842 1.0949 1.0951 1.1034 1.0971 1.1027 1.1004 1.1013 1.0994 1.1027 1.0970 1.0995 1.1040 1.0876 1.0920 1.0960 1.0977 1.0933 1.0750 0.0034 0.0054 0.0151 0.0279 0.0324 0.0500 0.0348 0.0223 0.0327 0.0388 0.0604 0.0709 0.0681 0.1324 0.0911 0.1162 0.1310 0.1089 0.1166 0.1778 0.1373 0.1324 0.2156 0.2548 0.2668 0.2823 0.3144 0.3024 0.3635 0.4198 0.4414 0.5004 0.5569 0.4367 1.2257 0.6710 0.4956 1.3337 1.2506 0.5575 0.8865 0.9050 0.5972 0.8421 0.9035 1.1887 0.8242 0.8703 1.4813 0.8594 0.8211 0.8021 1.0038 0.9398 1.0153 0.8382 0.8597 0.8830 1.8540 0.8545 1.4667 1.1379 1.2920 1.0942 1.7418 1.5645 2.1342 1.7611 0.9867 1.9441 2.3642 1.3788 2.2179 1.5037 1.8193 2.0631 1.9659 2.1363 1.4289 1.4310 1.7952 1.6099 1.5980 1.7773 1.5042 1.5033 1.5312 1.5924 1.5297 1.5902 1.3254 1.4281 1.3897 1.4239 1.3870 1.4359 1.5613 1.5888 1.7813 1.4706 1.4479 1.4441 1.7486 1.6067 1.5550 1.6697 1.8138 8.3098 9.3057 5.6304 5.6579 5.8070 5.8413 5.7405 5.7685 5.9281 5.8323 6.1441 5.8946 6.1253 6.2538 6.2768 6.3422 6.3260 6.3940 6.4049 6.4449 6.4408 6.4792 6.4657 6.4812 6.6143 6.5881 6.6622 6.6949 6.7375 6.8572 7.5859 0.1375 0.0855 0.1135 0.6122 0.0782 1.7189 0.0785 0.3657 1.3956 0.8611 0.3135 0.9251 0.6923 0.5508 1.9278 0.2146 1.1282 1.8850 0.2996 0.9520 0.3200 0.2738 3.9281 0.4515 0.7866 0.5906 4.6865 2.9857 0.2733 0.2048 3.0609 4.8055 21.8495 4.1065 0.6000 1.7210 2.7085 1.1820 1.0139 52.5323 4.1486 6.7885 4.0391 7.4822 13.2375 4.1677 16.8577 20.2799 2.6877 17.3641 1.2463 0.8855 18.0081 7.5568 13.7671 8.9544 2.6438 3.0821 24.9465 1.1385 12.9503 6.9161 10.0688 19.9715 33.8748 27.5776 30.2159 61.7775 1.5668 14.8521 117.5488 27.1474 31.5538 17.2845 34.1266 28.3825 6.2859 39.7267 114.4828 86.8604 4.4007 4.1091 2.5031 4.2049 1.7442 31.4922 53.2167 16.5811 7.0927 30.6586 2.0097 20.2748 2.4738 9.0631 11.5349 5.0093 11.3887 15.4996 4.7554 14.4442 3.0027 26.4870 36.5145 3.3407 1.1079 5.3853 15.0286 10.0922 43.2224 0.7991 5.5152 15.5075 18.7262 8.7547 7.3980 22.5874 4.2319 3.7192 5.9109 11.6965 16.1266 16.7306 27.6251 42.0172 21.7068 20.9010 5.4300 6.3503 12.2408 8.0517 22.4812 9.5302 0.0382 2.0178 20.4018 7.5757 0.2206 168.4614 0.01 -0.04 -0.05 0.01 -0.03 -0.04 0.00 -0.01 -0.00 0.02 -0.03 -0.07 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.02 -0.01 -0.06 0.03 -0.04 -0.09 0.03 -0.01 -0.07 -0.02 0.04 0.05 0.02 -0.01 -0.07 0.01 -0.01 -0.04 0.01 -0.01 -0.03 -0.00 0.05 -0.01 0.01 -0.06 -0.00 0.00 0.02 -0.01 0.01 -0.06 0.00 -0.00 -0.03 0.02 -0.01 0.04 0.00 0.03 0.01 -0.03 0.01 -0.09 0.02 0.02 -0.07 -0.04 -0.00 -0.04 0.02 -0.02 -0.02 0.05 -0.03 0.07 0.04 -0.02 0.04 0.09 -0.07 0.11 0.07 -0.04 0.09 0.01 0.01 0.10 -0.05 0.01 0.14 -0.05 0.01 0.08 -0.10 0.01 0.11 -0.05 0.01 -0.07 0.05 0.06 -0.11 0.09 -0.04 -0.03 0.10 0.02 -0.06 -0.01 0.02 -0.10 -0.03 0.01 -0.09 -0.06 0.02 -0.12 -0.01 0.02 -0.11 -0.02 0.05 -0.03 -0.08 -0.04 -0.04 -0.17 0.14 -0.04 -0.04 0.13 -0.08 -0.15 -0.13 0.16 0.24 -0.13 0.03 0.38 -0.19 0.27 0.30 -0.15 0.25 0.21 -0.01 0.08 -0.01 -0.01 0.05 -0.01 0.01 0.04 0.01 -0.04 0.04 -0.02 0.01 0.00 0.01 0.04 0.05 0.02 -0.04 0.00 -0.02 -0.06 0.05 -0.04 -0.06 -0.01 -0.03 0.05 -0.02 0.03 -0.02 -0.03 -0.02 -0.02 -0.01 -0.01 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.00 -0.03 0.08 -0.01 -0.03 0.10 -0.03 0.03 0.17 -0.03 -0.00 0.07 -0.02 -0.10 0.10 0.03 0.00 0.13 -0.03 -0.13 0.12 -0.06 0.01 0.28 -0.05 0.15 0.15 -0.03 0.07 -0.04 -0.02 0.21 -0.02 0.04 -0.02 0.03 0.03 0.07 -0.14 -0.13 -0.08 -0.06 -0.01 -0.03 -0.00 -0.02 -0.21 -0.05 -0.04 -0.07 -0.18 0.03 0.09 -0.07 0.08 0.04 -0.06 0.05 0.22 -0.01 0.07 0.10 -0.17 0.17 -0.12 -0.13 -0.03 -0.22 -0.11 -0.10 -0.11 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