Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 18-Jul-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 342.28429999999975 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;46;1;45;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;43;44;47;48;49/rA:49nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3449,1.7122,-.7637;-1.1166,.7562,-1.1575;.3018,1.786,.4467;-.5328,-1.0602,.4627;-.9239,-2.3509,1.1003;-1.6728,-3.3141,.4082;-.546,-2.6164,2.4255;-2.0418,-4.506,1.0285;-1.952,-3.1408,-.6337;-.9217,-3.8054,3.047;.0317,-1.8752,2.9837;-1.6701,-4.7543,2.35;-2.6172,-5.2492,.4719;-.6292,-3.9901,4.0831;-1.9599,-5.689,2.8354;1.2754,.681,.7097;2.673,1.0526,1.0334;3.2606,2.1645,.4097;3.4385,.3092,1.9444;4.5817,2.5135,.6784;2.6826,2.7559,-.3049;4.7587,.6622,2.2148;2.9933,-.5418,2.4651;5.3357,1.7633,1.5815;5.0248,3.3775,.1782;5.3377,.077,2.9329;-1.7553,.8963,-2.4981;-2.1849,-.2255,-3.2209;-1.9076,2.1708,-3.0629;-2.7532,-.0744,-4.4847;-2.057,-1.2283,-2.8075;-2.4805,2.3202,-4.3221;-1.5777,3.0429,-2.4951;-2.9046,1.1976,-5.0362;-3.0754,-.9565,-5.0424;-2.6012,3.3186,-4.7485;-3.3543,1.3154,-6.0248;.819,-.5946,.7461;1.5213,-1.3755,1.0513;-1.4077,-.4391,-.3794;-2.3757,-.9124,-.5577;6.7944,2.1536,1.8839;7.3975,1.271,1.9302;7.1598,2.795,1.1093;.1537,2.7559,1.2348;6.859,2.8911,3.2342;6.5936,2.2171,4.0218;7.8527,3.254,3.3952;6.1758,3.7145,3.224; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/AKS/AKS662.log nprocshared=44 mem=120GB chk=662.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 1/18=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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 SMD(DCM)-wB97x-D/def2-SVP Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 42 42 42 46 46 46 2 3 27 40 16 45 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 43 44 46 47 48 49 1.2902 1.3743 1.4916 1.4556 1.496 1.2584 1.4918 1.4576 1.364 1.4027 1.4034 1.3934 1.0924 1.3933 1.093 1.3951 1.0924 1.395 1.0924 1.0924 1.482 1.3553 1.4037 1.4031 1.3925 1.093 1.3931 1.0925 1.3953 1.0923 1.3951 1.0924 1.54 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0937 1.0921 1.07 1.07 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 24 24 24 43 43 44 42 42 42 47 47 48 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 42 42 42 42 42 42 46 46 46 46 46 46 3 27 40 40 16 45 45 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 43 44 46 44 46 46 47 48 49 48 49 49 126.1693 117.446 124.3954 118.1578 114.9166 122.521 122.3985 115.8785 119.3203 124.713 121.5466 119.778 118.6744 120.6018 119.8756 119.5086 120.6649 119.7576 119.566 120.2245 119.6449 120.1288 120.1492 119.6831 120.1675 119.6807 120.1658 120.153 117.8343 118.7402 123.2079 119.7569 121.5686 118.6712 120.6563 119.8501 119.488 120.5828 119.992 119.4118 120.185 119.6524 120.1627 120.2534 119.608 120.1363 119.6478 120.1766 120.1747 121.2956 119.5933 119.099 120.3726 120.2406 119.3733 120.4503 118.9295 120.618 120.111 119.717 120.1716 120.094 119.7941 120.1114 119.8722 120.0587 120.0691 127.4262 114.9413 117.6021 125.1463 116.4758 118.1642 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 45 45 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 20 20 22 22 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 24 24 24 43 43 43 44 44 44 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 42 42 42 42 42 42 42 42 42 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 42 42 42 42 42 42 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 46 46 46 46 46 46 46 46 46 27 40 16 45 28 29 28 29 4 41 4 41 17 38 17 38 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 43 44 46 43 44 46 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 47 48 49 47 48 49 47 48 49 178.0855 -1.5706 61.1714 -123.3806 156.2602 -22.462 -24.0617 157.2162 -33.9117 151.5184 146.4344 -28.1355 124.387 -60.7985 -51.0671 123.7473 -139.3917 40.9663 37.3542 -142.2878 -155.2506 22.6793 28.2012 -153.8689 -174.3395 0.1469 2.0984 176.5848 -179.1885 2.1797 0.4573 -178.1745 178.8489 0.0854 -0.8033 -179.5669 0.0737 -179.4417 178.7105 -0.8049 0.619 -179.2467 179.3849 -0.4808 -0.2693 179.9969 179.2438 -0.49 -0.075 179.6588 179.79 -0.4761 -35.8202 144.8591 149.6147 -29.706 4.69 -173.1919 179.2085 1.3266 -178.6164 0.5232 0.724 179.8636 178.7923 -2.5454 -0.5356 178.1267 -0.4347 179.5453 -179.5774 0.4026 0.0578 179.5111 -178.6122 0.8411 -0.0554 -179.689 179.9647 0.3311 0.2428 179.8764 -179.2076 0.426 -138.3075 -18.3075 101.6925 42.0609 162.0609 -77.9391 -178.6089 0.0411 0.1194 178.7695 178.9171 -1.6191 0.1667 179.6306 -0.3373 179.4156 -178.999 0.7539 -0.2354 179.5133 -179.6901 0.0586 0.2685 -179.7162 -179.4833 0.532 0.017 -179.9983 -179.7309 0.2538 66.0192 -173.9808 -53.9808 -53.9808 66.0192 -173.9808 -173.9808 -53.9808 66.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 49 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00257 0.00801 0.00909 0.00955 0.01392 0.01486 0.01580 0.01687 0.01729 0.01753 0.01796 0.01889 0.01937 0.02057 0.02066 0.02095 0.02107 0.02108 0.02118 0.02119 0.02124 0.02140 0.02146 0.02148 0.02151 0.02154 0.02156 0.02160 0.02161 0.02165 0.02166 0.02167 0.02167 0.02168 0.02174 0.02180 0.02322 0.02508 0.02692 0.03541 0.03972 0.04776 0.05425 0.05443 0.07218 0.09195 0.12754 0.14180 0.14926 0.15953 0.15966 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16013 0.16043 0.16073 0.16170 0.20383 0.21044 0.21717 0.22000 0.22001 0.22003 0.22008 0.22036 0.22187 0.22861 0.23451 0.23487 0.23585 0.23710 0.24227 0.24778 0.24970 0.24994 0.25124 0.25224 0.25426 0.27239 0.28780 0.29055 0.32313 0.33334 0.33899 0.34385 0.34467 0.34479 0.34498 0.34517 0.34522 0.34532 0.34536 0.34539 0.34539 0.34540 0.34544 0.34556 0.34569 0.34598 0.34621 0.35004 0.35917 0.36142 0.37143 0.37188 0.37226 0.37244 0.37872 0.39679 0.41772 0.41937 0.41974 0.42007 0.42166 0.42435 0.45480 0.45709 0.45741 0.45813 0.45878 0.45988 0.46478 0.46522 0.46751 0.46800 0.46905 0.47972 0.51048 0.52552 0.68162 0.85970 -2.20565264e-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 R50 R51 R52 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 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 2.43833 2.59699 2.81886 2.74999 2.82738 2.29016 2.81931 2.75368 2.57823 2.65061 2.65198 2.63323 2.06442 2.63290 2.06545 2.63625 2.06432 2.63629 2.06429 2.06442 2.79812 2.56239 2.65194 2.65050 2.62890 2.06547 2.62996 2.06451 2.64670 2.06654 2.64638 2.06673 2.85169 2.64924 2.65001 2.63409 2.06392 2.62954 2.06304 2.63548 2.06403 2.63887 2.06423 2.06459 2.06666 2.06376 2.08156 2.08163 2.89136 2.08124 2.08033 2.08117 2.20056 2.04957 2.17059 2.06301 2.00512 2.13839 2.13694 2.02238 2.08121 2.17795 2.12142 2.09055 2.07120 2.10496 2.09207 2.08591 2.10606 2.08981 2.08711 2.09830 2.08818 2.09667 2.09701 2.08889 2.09728 2.08877 2.09727 2.09714 2.05678 2.06822 2.15434 2.09381 2.12715 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-0.00018 -0.00023 -0.00024 -0.00024 -0.00001 -0.00000 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 2.43833 2.59698 2.81885 2.74998 2.82736 2.29017 2.81931 2.75367 2.57823 2.65061 2.65198 2.63323 2.06442 2.63290 2.06545 2.63625 2.06432 2.63629 2.06429 2.06442 2.79812 2.56239 2.65196 2.65048 2.62889 2.06547 2.62998 2.06451 2.64672 2.06654 2.64636 2.06673 2.85169 2.64924 2.65001 2.63409 2.06392 2.62954 2.06304 2.63548 2.06403 2.63887 2.06423 2.06459 2.06666 2.06376 2.08156 2.08163 2.89134 2.08124 2.08033 2.08117 2.20058 2.04958 2.17060 2.06299 2.00513 2.13838 2.13693 2.02237 2.08121 2.17795 2.12142 2.09055 2.07120 2.10495 2.09207 2.08592 2.10606 2.08981 2.08712 2.09830 2.08818 2.09667 2.09701 2.08889 2.09728 2.08877 2.09726 2.09714 2.05677 2.06823 2.15434 2.09379 2.12716 2.06214 2.10858 2.09303 2.08145 2.10721 2.09585 2.07993 2.11457 2.08300 2.08561 2.11588 2.08233 2.08496 2.05795 2.11163 2.11257 2.11735 2.08705 2.07858 2.10090 2.09856 2.08348 2.10237 2.07541 2.10537 2.09639 2.08941 2.09737 2.09600 2.09083 2.09635 2.09211 2.09541 2.09567 2.22437 2.00489 2.05343 2.18377 2.03337 2.06229 1.90824 1.90766 1.96269 1.86479 1.90915 1.90873 1.93839 1.93584 1.93835 1.88456 1.87989 1.88452 3.10572 -0.03056 1.07482 -2.14445 2.72553 -0.39366 -0.42104 2.74296 -0.58921 2.64741 2.55773 -0.48884 2.16355 -1.06895 -0.90044 2.15025 -2.42690 0.72049 0.65593 -2.47986 -2.71357 0.39318 0.49045 -2.68598 -3.04229 0.00284 0.03492 3.08006 -3.12791 0.03762 0.00794 -3.10971 3.12190 0.00190 -0.01406 -3.13406 0.00136 -3.13179 3.11910 -0.01405 0.01088 -3.12839 3.13092 -0.00836 -0.00473 3.14150 3.12838 -0.00858 -0.00135 3.13560 3.13791 -0.00832 -0.59781 2.55937 2.63953 -0.48648 0.08746 -3.01845 3.13271 0.02681 -3.11598 0.00797 0.01060 3.13456 3.11986 -0.04301 -0.00642 3.11390 -0.00672 3.13145 -3.13079 0.00738 -0.00177 3.13374 -3.12227 0.01324 -0.00157 -3.09481 -3.13973 0.05021 0.00578 3.09899 -3.12972 -0.03651 -2.62791 -0.59230 1.53101 0.56355 2.59917 -1.56071 -3.11717 0.00067 0.00213 3.11996 3.12253 -0.02821 0.00283 3.13528 -0.00586 3.13132 -3.12390 0.01328 -0.00407 3.13316 -3.13636 0.00088 0.00461 -3.13670 -3.13254 0.00933 0.00034 -3.14153 -3.13689 0.00443 1.04551 3.14134 -1.04610 -1.07823 1.01759 3.11334 -3.11498 -1.01915 1.07660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000899 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.081431e-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 R50 R51 R52 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 42 42 42 46 46 46 2 3 27 40 16 45 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 43 44 46 47 48 49 1.2903 1.3743 1.4917 1.4552 1.4962 1.2119 1.4919 1.4572 1.3643 1.4026 1.4034 1.3934 1.0924 1.3933 1.093 1.395 1.0924 1.3951 1.0924 1.0924 1.4807 1.356 1.4033 1.4026 1.3912 1.093 1.3917 1.0925 1.4006 1.0936 1.4004 1.0937 1.509 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0936 1.0921 1.1015 1.1015 1.53 1.1013 1.1009 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 24 24 24 43 43 44 42 42 42 47 47 48 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 42 42 42 42 42 42 46 46 46 46 46 46 3 27 40 40 16 45 45 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 43 44 46 44 46 46 47 48 49 48 49 49 126.0827 117.4317 124.3658 118.2019 114.8849 122.5206 122.4378 115.8736 119.2447 124.7871 121.5486 119.7799 118.6707 120.6052 119.8668 119.514 120.6682 119.7376 119.5828 120.2239 119.6438 120.1305 120.1497 119.6846 120.1656 119.6778 120.1645 120.1572 117.8447 118.5002 123.4344 119.9662 121.8764 118.1515 120.8126 119.9223 119.2575 120.7343 120.0829 119.1717 121.1561 119.3463 119.4973 121.2314 119.3091 119.4586 117.9113 120.9884 121.041 121.3158 119.5784 119.0935 120.373 120.2389 119.3743 120.4573 118.9121 120.6285 120.1143 119.7146 120.1706 120.092 119.7956 120.112 119.8689 120.0582 120.0729 127.4463 114.8718 117.6536 125.1212 116.5034 118.1608 109.3344 109.3003 112.4541 106.8453 109.386 109.3619 111.0612 110.9159 111.0584 107.9773 107.7107 107.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 45 45 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 20 20 22 22 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 24 24 24 43 43 43 44 44 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 42 42 42 42 42 42 42 42 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 42 42 42 42 42 42 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 46 46 46 46 46 46 46 46 27 40 16 45 28 29 28 29 4 41 4 41 17 38 17 38 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 43 44 46 43 44 46 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 47 48 49 47 48 49 47 48 177.9438 -1.7511 61.5852 -122.8653 156.1577 -22.5567 -24.1281 157.1574 -33.7605 151.6817 146.5468 -28.011 123.9605 -61.2489 -51.5932 123.1974 -139.0576 41.2749 37.5766 -142.0909 -155.4732 22.5302 28.103 -153.8937 -174.3115 0.1641 2.0006 176.4762 -179.2161 2.1559 0.455 -178.173 178.8718 0.1082 -0.8052 -179.5688 0.0779 -179.4384 178.7107 -0.8057 0.6233 -179.2443 179.3888 -0.4788 -0.271 179.9945 179.2429 -0.4915 -0.0774 179.6571 179.7895 -0.476 -34.2496 146.6431 151.2372 -27.8702 5.0103 -172.9447 179.4897 1.5347 -178.5317 0.4566 0.6086 179.5968 178.7552 -2.4652 -0.3677 178.4119 -0.3855 179.4194 -179.3804 0.4244 -0.1029 179.5496 -178.8934 0.759 -0.0912 -177.3174 -179.8957 2.8781 0.3336 177.5583 -179.3183 -2.0937 -150.5584 -33.9256 87.7307 32.3025 148.9353 -89.4084 -178.6 0.0384 0.1205 178.7589 178.9071 -1.6178 0.164 179.6391 -0.3352 179.4114 -178.9853 0.7613 -0.2341 179.5164 -179.7002 0.0504 0.2648 -179.7201 -179.4806 0.5345 0.019 -179.9961 -179.7308 0.2541 59.9022 179.9843 -59.9385 -61.7793 58.3028 178.38 -178.4766 -58.3945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28429999999975 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2.98185 3.01893 3.06317 3.06659 3.07714 3.11350 3.11611 3.14715 3.15873 3.17612 3.19815 3.21647 3.23523 3.24365 3.25307 3.33847 3.35703 3.37874 3.41440 3.48416 3.59335 3.68974 3.71565 3.72725 3.74078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 N C C C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H C H H O C H H H -0.160004 0.038855 0.170887 0.042967 0.016497 -0.057678 -0.053032 -0.036388 0.043015 -0.035874 0.046372 -0.030154 0.047939 0.049001 0.050367 -0.065530 0.052328 -0.054356 -0.058552 -0.049928 0.045606 -0.051487 0.037841 -0.073391 0.033231 0.031882 0.026365 -0.047927 -0.040709 -0.037104 0.045713 -0.035443 0.036925 -0.022938 0.047915 0.049976 0.051848 -0.022445 0.059714 -0.070316 0.061484 0.008748 0.041870 0.043068 -0.242662 -0.066832 0.040096 0.051064 0.041177 -0.00000 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Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28429999999975 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;46;1;45;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;43;44;47;48;49/rA:49nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3323,1.6976,-.7412;-1.1107,.75,-1.1422;.3101,1.7585,.4722;-.5415,-1.0785,.4691;-.9429,-2.3709,1.097;-1.6913,-3.3269,.3945;-.575,-2.6455,2.4231;-2.0694,-4.5208,1.0056;-1.9626,-3.1465,-.6482;-.9599,-3.8364,3.0354;.0022,-1.9098,2.9891;-1.7076,-4.7781,2.3281;-2.6443,-5.2584,.441;-.6752,-4.0281,4.0724;-2.0047,-5.7143,2.8063;1.2797,.6481,.7276;2.6784,1.0117,1.05;3.2629,2.1421,.4585;3.4601,.2445,1.9261;4.5851,2.4828,.7253;2.6822,2.757,-.2339;4.7807,.5938,2.1924;3.029,-.6271,2.4242;5.3695,1.7156,1.5958;5.0193,3.3634,.2437;5.3667,-.0168,2.8851;-1.7461,.9037,-2.483;-2.1814,-.2099,-3.2151;-1.8893,2.1832,-3.0386;-2.7462,-.0457,-4.4788;-2.0605,-1.2166,-2.809;-2.4587,2.3458,-4.2978;-1.5548,3.0488,-2.4635;-2.8884,1.2312,-5.0211;-3.0728,-.9216,-5.0438;-2.5722,3.3481,-4.7169;-3.3354,1.3592,-6.0098;.8126,-.6245,.7582;1.5071,-1.413,1.0616;-1.4109,-.4478,-.3722;-2.3809,-.9148,-.5558;6.784,2.1219,1.9292;7.3795,1.2219,2.1501;7.2426,2.6,1.0491;.1656,2.6849,1.2401;6.8515,3.0804,3.12;6.424,2.6191,4.0241;7.8931,3.3597,3.3411;6.2877,4.0043,2.9167; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 42 42 42 46 46 46 2 3 27 40 16 45 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 43 44 46 47 48 49 1.2903 1.3743 1.4917 1.4552 1.4962 1.2119 1.4919 1.4572 1.3643 1.4026 1.4034 1.3934 1.0924 1.3933 1.093 1.395 1.0924 1.3951 1.0924 1.0924 1.4807 1.356 1.4033 1.4026 1.3912 1.093 1.3917 1.0925 1.4006 1.0936 1.4004 1.0937 1.509 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0936 1.0921 1.1015 1.1015 1.53 1.1013 1.1009 1.1013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 24 24 24 43 43 44 42 42 42 47 47 48 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 42 42 42 42 42 42 46 46 46 46 46 46 3 27 40 40 16 45 45 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 43 44 46 44 46 46 47 48 49 48 49 49 126.0827 117.4317 124.3658 118.2019 114.8849 122.5206 122.4378 115.8736 119.2447 124.7871 121.5486 119.7799 118.6707 120.6052 119.8668 119.514 120.6682 119.7376 119.5828 120.2239 119.6438 120.1305 120.1497 119.6846 120.1656 119.6778 120.1645 120.1572 117.8447 118.5002 123.4344 119.9662 121.8764 118.1515 120.8126 119.9223 119.2575 120.7343 120.0829 119.1717 121.1561 119.3463 119.4973 121.2314 119.3091 119.4586 117.9113 120.9884 121.041 121.3158 119.5784 119.0935 120.373 120.2389 119.3743 120.4573 118.9121 120.6285 120.1143 119.7146 120.1706 120.092 119.7956 120.112 119.8689 120.0582 120.0729 127.4463 114.8718 117.6536 125.1212 116.5034 118.1608 109.3344 109.3003 112.4541 106.8453 109.386 109.3619 111.0612 110.9159 111.0584 107.9773 107.7107 107.975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 45 45 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 20 20 22 22 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 24 24 24 43 43 43 44 44 44 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 42 42 42 42 42 42 42 42 42 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 42 42 42 42 42 42 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 46 46 46 46 46 46 46 46 46 27 40 16 45 28 29 28 29 4 41 4 41 17 38 17 38 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 43 44 46 43 44 46 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 47 48 49 47 48 49 47 48 49 177.9438 -1.7511 61.5852 -122.8653 156.1577 -22.5567 -24.1281 157.1574 -33.7605 151.6817 146.5468 -28.011 123.9605 -61.2489 -51.5932 123.1974 -139.0576 41.2749 37.5766 -142.0909 -155.4732 22.5302 28.103 -153.8937 -174.3115 0.1641 2.0006 176.4762 -179.2161 2.1559 0.455 -178.173 178.8718 0.1082 -0.8052 -179.5688 0.0779 -179.4384 178.7107 -0.8057 0.6233 -179.2443 179.3888 -0.4788 -0.271 179.9945 179.2429 -0.4915 -0.0774 179.6571 179.7895 -0.476 -34.2496 146.6431 151.2372 -27.8702 5.0103 -172.9447 179.4897 1.5347 -178.5317 0.4566 0.6086 179.5968 178.7552 -2.4652 -0.3677 178.4119 -0.3855 179.4194 -179.3804 0.4244 -0.1029 179.5496 -178.8934 0.759 -0.0912 -177.3174 -179.8957 2.8781 0.3336 177.5583 -179.3183 -2.0937 -150.5584 -33.9256 87.7307 32.3025 148.9353 -89.4084 -178.6 0.0384 0.1205 178.7589 178.9071 -1.6178 0.164 179.6391 -0.3352 179.4114 -178.9853 0.7613 -0.2341 179.5164 -179.7002 0.0504 0.2648 -179.7201 -179.4806 0.5345 0.019 -179.9961 -179.7308 0.2541 59.9022 179.9843 -59.9385 -61.7793 58.3028 178.38 -178.4766 -58.3945 61.6827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00299 0.00450 0.00528 0.00547 0.01032 0.01207 0.01385 0.01565 0.01651 0.01672 0.01710 0.01776 0.01820 0.01834 0.01836 0.01913 0.01924 0.02106 0.02160 0.02224 0.02311 0.02342 0.02370 0.02446 0.02481 0.02514 0.02634 0.02666 0.02671 0.02697 0.02800 0.02844 0.02854 0.02953 0.02987 0.03005 0.03021 0.03048 0.03081 0.03578 0.04196 0.04266 0.04450 0.04515 0.06673 0.07780 0.10647 0.10762 0.10808 0.11086 0.11102 0.11445 0.11465 0.11681 0.11779 0.11842 0.12012 0.12067 0.12118 0.12192 0.12474 0.12598 0.12603 0.12882 0.13174 0.13635 0.15758 0.16918 0.17238 0.17856 0.18569 0.18613 0.18824 0.19060 0.19127 0.19241 0.19249 0.19587 0.19773 0.19913 0.19930 0.20004 0.20193 0.21053 0.21910 0.24825 0.25875 0.27082 0.29518 0.30077 0.30155 0.30203 0.31363 0.32336 0.32704 0.33443 0.33886 0.34188 0.34237 0.34339 0.34523 0.34685 0.35857 0.36034 0.36163 0.36224 0.36279 0.36368 0.36403 0.36404 0.36446 0.36458 0.36489 0.36607 0.36621 0.36751 0.36870 0.36982 0.37110 0.37982 0.40049 0.43186 0.43198 0.43342 0.44076 0.44157 0.44528 0.48497 0.48833 0.48960 0.48997 0.49090 0.49166 0.52465 0.52602 0.52726 0.54898 0.55297 0.66398 0.89355 Angle between quadratic step and forces= 72.06 degrees. 1 2 0.00019722 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 R50 R51 R52 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 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 2.43833 2.59699 2.81886 2.74999 2.82738 2.29016 2.81931 2.75368 2.57823 2.65061 2.65198 2.63323 2.06442 2.63290 2.06545 2.63625 2.06432 2.63629 2.06429 2.06442 2.79812 2.56239 2.65194 2.65050 2.62890 2.06547 2.62996 2.06451 2.64670 2.06654 2.64638 2.06673 2.85169 2.64924 2.65001 2.63409 2.06392 2.62954 2.06304 2.63548 2.06403 2.63887 2.06423 2.06459 2.06666 2.06376 2.08156 2.08163 2.89136 2.08124 2.08033 2.08117 2.20056 2.04957 2.17059 2.06301 2.00512 2.13839 2.13694 2.02238 2.08121 2.17795 2.12142 2.09055 2.07120 2.10496 2.09207 2.08591 2.10606 2.08981 2.08711 2.09830 2.08818 2.09667 2.09701 2.08889 2.09728 2.08877 2.09727 2.09714 2.05678 2.06822 2.15434 2.09381 2.12715 2.06213 2.10858 2.09304 2.08144 2.10721 2.09584 2.07994 2.11457 2.08299 2.08562 2.11589 2.08234 2.08495 2.05794 2.11165 2.11256 2.11736 2.08704 2.07857 2.10091 2.09856 2.08347 2.10238 2.07541 2.10536 2.09639 2.08941 2.09737 2.09600 2.09083 2.09635 2.09211 2.09541 2.09567 2.22436 2.00489 2.05344 2.18378 2.03337 2.06229 1.90825 1.90765 1.96270 1.86480 1.90915 1.90873 1.93838 1.93585 1.93833 1.88456 1.87991 1.88452 3.10570 -0.03056 1.07486 -2.14440 2.72547 -0.39369 -0.42112 2.74291 -0.58923 2.64734 2.55772 -0.48888 2.16352 -1.06899 -0.90047 2.15020 -2.42701 0.72038 0.65584 -2.47995 -2.71352 0.39323 0.49049 -2.68595 -3.04231 0.00286 0.03492 3.08009 -3.12791 0.03763 0.00794 -3.10971 3.12190 0.00189 -0.01405 -3.13407 0.00136 -3.13179 3.11909 -0.01406 0.01088 -3.12840 3.13093 -0.00836 -0.00473 3.14150 3.12838 -0.00858 -0.00135 3.13561 3.13792 -0.00831 -0.59777 2.55940 2.63959 -0.48643 0.08745 -3.01845 3.13269 0.02679 -3.11597 0.00797 0.01062 3.13456 3.11987 -0.04303 -0.00642 3.11387 -0.00673 3.13146 -3.13078 0.00741 -0.00180 3.13373 -3.12228 0.01325 -0.00159 -3.09477 -3.13977 0.05023 0.00582 3.09898 -3.12969 -0.03654 -2.62774 -0.59211 1.53119 0.56378 2.59941 -1.56047 -3.11716 0.00067 0.00210 3.11993 3.12252 -0.02824 0.00286 3.13529 -0.00585 3.13132 -3.12388 0.01329 -0.00409 3.13315 -3.13636 0.00088 0.00462 -3.13671 -3.13253 0.00933 0.00033 -3.14153 -3.13689 0.00444 1.04549 3.14132 -1.04612 -1.07825 1.01758 3.11332 -3.11500 -1.01918 1.07657 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00007 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00000 0.00009 0.00009 -0.00019 -0.00021 0.00007 0.00005 0.00008 0.00005 0.00002 0.00005 0.00002 0.00005 0.00014 0.00014 0.00016 0.00015 0.00019 0.00018 0.00018 0.00017 -0.00008 -0.00009 -0.00007 -0.00008 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00011 -0.00010 -0.00011 -0.00010 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00004 0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00007 -0.00010 -0.00009 -0.00013 -0.00016 -0.00015 -0.00001 -0.00000 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 2.43832 2.59698 2.81886 2.74998 2.82735 2.29018 2.81931 2.75367 2.57823 2.65061 2.65198 2.63323 2.06442 2.63290 2.06545 2.63625 2.06432 2.63629 2.06429 2.06442 2.79813 2.56239 2.65196 2.65048 2.62889 2.06547 2.62998 2.06451 2.64671 2.06654 2.64636 2.06673 2.85170 2.64924 2.65001 2.63409 2.06392 2.62954 2.06304 2.63548 2.06403 2.63887 2.06423 2.06459 2.06666 2.06376 2.08156 2.08162 2.89133 2.08123 2.08032 2.08116 2.20063 2.04957 2.17061 2.06299 2.00516 2.13837 2.13692 2.02237 2.08120 2.17796 2.12142 2.09055 2.07121 2.10495 2.09207 2.08592 2.10605 2.08980 2.08713 2.09830 2.08818 2.09667 2.09700 2.08889 2.09728 2.08878 2.09726 2.09714 2.05675 2.06826 2.15432 2.09379 2.12716 2.06214 2.10858 2.09303 2.08145 2.10721 2.09585 2.07993 2.11457 2.08301 2.08561 2.11588 2.08233 2.08496 2.05795 2.11164 2.11256 2.11735 2.08704 2.07858 2.10090 2.09856 2.08348 2.10237 2.07541 2.10537 2.09639 2.08941 2.09737 2.09600 2.09083 2.09635 2.09211 2.09541 2.09567 2.22438 2.00489 2.05342 2.18376 2.03339 2.06228 1.90823 1.90765 1.96270 1.86478 1.90917 1.90873 1.93840 1.93585 1.93835 1.88455 1.87988 1.88452 3.10579 -0.03047 1.07467 -2.14461 2.72554 -0.39364 -0.42104 2.74296 -0.58921 2.64740 2.55774 -0.48883 2.16366 -1.06886 -0.90031 2.15035 -2.42682 0.72056 0.65602 -2.47978 -2.71360 0.39314 0.49042 -2.68603 -3.04230 0.00284 0.03492 3.08006 -3.12792 0.03761 0.00794 -3.10972 3.12191 0.00190 -0.01406 -3.13406 0.00136 -3.13179 3.11910 -0.01405 0.01089 -3.12839 3.13092 -0.00835 -0.00473 3.14150 3.12838 -0.00858 -0.00136 3.13560 3.13791 -0.00832 -0.59788 2.55930 2.63947 -0.48653 0.08747 -3.01842 3.13271 0.02681 -3.11597 0.00798 0.01061 3.13456 3.11986 -0.04301 -0.00642 3.11390 -0.00672 3.13145 -3.13079 0.00738 -0.00177 3.13374 -3.12228 0.01323 -0.00157 -3.09481 -3.13973 0.05021 0.00579 3.09900 -3.12971 -0.03650 -2.62781 -0.59222 1.53110 0.56365 2.59925 -1.56062 -3.11717 0.00067 0.00212 3.11996 3.12252 -0.02822 0.00284 3.13529 -0.00586 3.13132 -3.12389 0.01328 -0.00408 3.13316 -3.13636 0.00088 0.00462 -3.13670 -3.13254 0.00933 0.00034 -3.14153 -3.13689 0.00443 1.04553 3.14136 -1.04607 -1.07821 1.01761 3.11337 -3.11496 -1.01913 1.07663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000827 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.985829e-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 R50 R51 R52 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 42 42 42 46 46 46 2 3 27 40 16 45 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 43 44 46 47 48 49 1.2903 1.3743 1.4917 1.4552 1.4962 1.2119 1.4919 1.4572 1.3643 1.4026 1.4034 1.3934 1.0924 1.3933 1.093 1.395 1.0924 1.3951 1.0924 1.0924 1.4807 1.356 1.4033 1.4026 1.3912 1.093 1.3917 1.0925 1.4006 1.0936 1.4004 1.0937 1.509 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0936 1.0921 1.1015 1.1015 1.53 1.1013 1.1009 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 24 24 24 43 43 44 42 42 42 47 47 48 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 42 42 42 42 42 42 46 46 46 46 46 46 3 27 40 40 16 45 45 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 43 44 46 44 46 46 47 48 49 48 49 49 126.0827 117.4317 124.3658 118.2019 114.8849 122.5206 122.4378 115.8736 119.2447 124.7871 121.5486 119.7799 118.6707 120.6052 119.8668 119.514 120.6682 119.7376 119.5828 120.2239 119.6438 120.1305 120.1497 119.6846 120.1656 119.6778 120.1645 120.1572 117.8447 118.5002 123.4344 119.9662 121.8764 118.1515 120.8126 119.9223 119.2575 120.7343 120.0829 119.1717 121.1561 119.3463 119.4973 121.2314 119.3091 119.4586 117.9113 120.9884 121.041 121.3158 119.5784 119.0935 120.373 120.2389 119.3743 120.4573 118.9121 120.6285 120.1143 119.7146 120.1706 120.092 119.7956 120.112 119.8689 120.0582 120.0729 127.4463 114.8718 117.6536 125.1212 116.5034 118.1608 109.3344 109.3003 112.4541 106.8453 109.386 109.3619 111.0612 110.9159 111.0584 107.9773 107.7107 107.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 45 45 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 20 20 22 22 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 24 24 24 43 43 43 44 44 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 42 42 42 42 42 42 42 42 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 42 42 42 42 42 42 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 46 46 46 46 46 46 46 46 27 40 16 45 28 29 28 29 4 41 4 41 17 38 17 38 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 43 44 46 43 44 46 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 47 48 49 47 48 49 47 48 177.9438 -1.7511 61.5852 -122.8653 156.1577 -22.5567 -24.1281 157.1574 -33.7605 151.6817 146.5468 -28.011 123.9605 -61.2489 -51.5932 123.1974 -139.0576 41.2749 37.5766 -142.0909 -155.4732 22.5302 28.103 -153.8937 -174.3115 0.1641 2.0006 176.4762 -179.2161 2.1559 0.455 -178.173 178.8718 0.1082 -0.8052 -179.5688 0.0779 -179.4384 178.7107 -0.8057 0.6233 -179.2443 179.3888 -0.4788 -0.271 179.9945 179.2429 -0.4915 -0.0774 179.6571 179.7895 -0.476 -34.2496 146.6431 151.2372 -27.8702 5.0103 -172.9447 179.4897 1.5347 -178.5317 0.4566 0.6086 179.5968 178.7552 -2.4652 -0.3677 178.4119 -0.3855 179.4194 -179.3804 0.4244 -0.1029 179.5496 -178.8934 0.759 -0.0912 -177.3174 -179.8957 2.8781 0.3336 177.5583 -179.3183 -2.0937 -150.5584 -33.9256 87.7307 32.3025 148.9353 -89.4084 -178.6 0.0384 0.1205 178.7589 178.9071 -1.6178 0.164 179.6391 -0.3352 179.4114 -178.9853 0.7613 -0.2341 179.5164 -179.7002 0.0504 0.2648 -179.7201 -179.4806 0.5345 0.019 -179.9961 -179.7308 0.2541 59.9022 179.9843 -59.9385 -61.7793 58.3028 178.38 -178.4766 -58.3945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 49 49 49 1.00e+00 60 F 0.000000 1.290307 0.000000 1.374270 2.375333 0.000000 3.035686 2.502716 2.962058 0.000000 4.506109 3.844776 4.360352 1.491913 0.000000 5.327576 4.395436 5.465638 2.526465 1.402645 0.000000 5.379090 4.952575 4.897424 2.504993 1.403365 2.413638 0.000000 6.688630 5.771759 6.736182 3.804185 2.428839 1.393445 2.785575 0.000000 5.112024 4.019036 5.520870 2.746762 2.164946 1.092446 3.407282 2.152898 0.000000 6.729175 6.205636 6.283756 3.790384 2.430077 2.787220 1.393273 2.412370 3.879447 0.000000 5.200001 5.037885 4.459347 2.708676 2.164658 3.406980 1.092991 3.878507 4.315023 2.153932 0.000000 7.297081 6.554325 7.088220 4.301515 2.809797 2.417622 2.416588 1.395043 3.403731 1.395062 3.404029 0.000000 7.424868 6.399862 7.613519 4.679079 3.415009 2.154248 3.877900 1.092393 2.471965 3.404469 4.970859 2.160882 0.000000 7.488193 7.086097 6.886056 4.658597 3.416335 3.879570 2.154514 3.404710 4.971817 1.092374 2.473845 2.161256 4.310284 0.000000 8.385639 7.627401 8.163926 5.393942 3.902242 3.407996 3.407154 2.161287 4.304490 2.161226 4.305293 1.092445 2.492343 2.492808 0.000000 2.420256 3.036631 1.496185 2.522847 3.767078 4.973780 4.142734 6.165320 5.177347 5.518316 3.645376 6.397590 7.096902 6.072572 7.455768 0.000000 3.569752 4.385437 2.549623 3.882571 4.955654 6.192561 5.083840 7.290588 6.458672 6.378325 4.411063 7.375167 8.247191 6.766222 8.381890 1.480703 0.000000 3.816032 4.860975 2.977674 4.984586 6.201962 7.379621 6.442892 8.551476 7.516728 7.759840 5.783981 8.723050 9.469041 8.163422 9.745986 2.497536 1.403348 0.000000 4.858831 5.528354 3.785339 4.459375 5.187895 6.452705 4.988091 7.357362 6.894354 6.117202 4.210479 7.217580 8.351684 6.321585 8.133044 2.520555 1.402582 2.407061 0.000000 5.191067 6.239568 4.343283 6.247388 7.365795 8.558881 7.470480 9.664916 8.743449 8.718638 6.739606 9.741016 10.595731 9.014732 10.721392 3.780390 2.429965 1.391155 2.778032 0.000000 3.235174 4.386244 2.668747 5.059337 6.419320 7.519027 6.845103 8.779504 7.523116 8.211265 6.272825 9.089084 9.647384 8.709403 10.147533 2.709025 2.166631 1.092999 3.403434 2.148541 0.000000 5.997236 6.771485 4.929706 5.838845 6.538271 7.777582 6.263353 8.630847 8.217760 7.300075 5.453154 8.424608 9.614872 7.393443 9.284986 3.795411 2.428843 2.776251 1.391717 2.399788 3.869117 0.000000 5.169337 5.634975 4.110209 4.095699 4.536356 5.804288 4.130724 6.570188 6.379942 5.156006 3.335605 6.298891 7.587384 5.291960 7.166907 2.750303 2.167236 3.404007 1.092489 3.870235 4.317102 2.147700 0.000000 6.162120 7.100862 5.182836 6.634467 7.536229 8.759253 7.418935 9.725138 9.079421 8.541536 6.625171 9.632767 10.685998 8.698401 10.537938 4.315011 2.834631 2.431673 2.432911 1.400575 3.413765 1.400402 3.413538 0.000000 5.690680 6.806448 4.980390 7.120616 8.316119 9.477050 8.494244 10.629684 9.587581 9.766271 7.779104 10.764740 11.537051 10.085634 11.760437 4.646637 3.414668 2.149966 3.871547 1.093565 2.461293 3.394826 4.963788 2.160042 0.000000 6.969069 7.665821 5.877374 6.470820 6.967826 8.183840 6.513637 8.894644 8.717739 7.391720 5.689704 8.545567 9.880501 7.348799 9.316977 4.669067 3.413569 3.869841 2.150153 3.394668 4.962749 1.093667 2.459633 2.159554 4.303862 0.000000 2.379788 1.491675 3.700283 3.754326 4.917789 5.116773 6.167534 6.457536 4.451710 7.317047 6.396533 7.445202 6.879447 8.273071 8.475941 4.419237 5.663104 5.939429 6.854192 7.271240 5.301249 8.034629 7.016116 8.241844 7.697812 8.958630 0.000000 3.630151 2.522756 4.865996 4.125101 4.979713 4.794292 6.348367 6.034088 3.906471 7.328814 6.793261 7.198584 6.250394 8.363916 8.160051 5.316055 6.580349 6.976205 7.646211 8.280200 6.429928 8.851968 7.689170 9.157922 8.751077 9.706880 1.401919 0.000000 2.817490 2.501340 4.164533 4.975874 6.224097 6.495220 7.407748 7.831493 5.841768 8.601933 7.527492 8.791765 8.249535 9.519577 9.825882 5.155987 6.241257 6.227077 7.551377 7.494924 5.393871 8.624306 7.869542 8.624737 7.739178 9.621880 1.402323 2.417378 0.000000 4.778684 3.800054 6.091643 5.514393 6.304575 5.968970 7.688267 7.110764 4.990259 8.603663 8.172927 8.355127 7.168395 9.657756 9.260421 6.617873 7.817419 8.079132 8.923274 9.339302 7.439160 10.078080 9.018967 10.289148 9.707030 10.956602 2.425792 1.393902 2.788669 0.000000 3.969255 2.747239 5.023614 3.615521 4.223519 3.853904 5.623487 5.046698 2.898880 6.498582 6.192920 6.260908 5.219105 7.561614 7.194746 5.209761 6.504941 7.091940 7.418394 8.386849 6.701696 8.665622 7.323689 9.121617 8.967601 9.435336 2.168044 1.092177 3.411857 2.151584 0.000000 4.194211 3.784369 5.546532 6.174522 7.324562 7.401839 8.580943 8.684933 6.613012 9.707828 8.790011 9.757931 8.961790 10.670955 10.753618 6.489495 7.534529 7.443165 8.842237 8.652455 6.566060 9.879352 9.172696 9.818973 8.808035 10.881816 2.425078 2.789450 1.391494 2.415537 3.881460 0.000000 2.507308 2.688423 3.709569 5.163464 6.513454 6.988357 7.567310 8.342562 6.468704 8.831621 7.532727 9.178419 8.867455 9.673432 10.235512 4.897100 5.866401 5.707046 7.230644 6.941668 4.796692 8.236693 7.642831 8.136395 7.116649 9.268939 2.153755 3.402468 1.091712 3.880323 4.309118 2.162400 0.000000 5.006891 4.293881 6.378446 6.401947 7.361506 7.179101 8.706190 8.371266 6.256574 9.711198 9.076567 9.566491 8.485796 10.735554 10.501915 7.124723 8.239919 8.288200 9.462619 9.509996 7.501771 10.547816 9.690283 10.592952 9.736329 11.498407 2.802486 2.416333 2.415533 1.394636 3.401585 1.396432 3.409305 0.000000 5.734358 4.676084 7.003750 6.068248 6.659290 6.104905 8.060141 7.110308 5.050190 8.844988 8.657851 8.430996 7.005272 9.924967 9.259330 7.397138 8.599328 8.933213 9.623819 10.174199 8.353817 10.785930 9.648283 11.059415 10.573565 11.615152 3.413047 2.155286 3.880875 1.092235 2.471062 3.407234 4.972521 2.160811 0.000000 4.852610 4.654544 6.145018 7.114304 8.316485 8.453387 9.533769 9.742702 7.688124 10.691831 9.677549 10.789616 10.033975 11.630171 11.791909 7.195216 8.141586 7.892259 9.494804 9.032883 6.932206 10.458991 9.908143 10.275497 9.068576 11.495240 3.412939 3.881776 2.154079 3.406665 4.973802 1.092343 2.490496 2.161892 4.311363 0.000000 6.073801 5.386391 7.447454 7.464832 8.375211 8.104235 9.735068 9.240838 7.136757 10.698252 10.139255 10.480318 9.267260 11.736759 11.381086 8.197432 9.280473 9.273007 10.507121 10.457377 8.457269 11.564281 10.750936 11.564871 10.626543 12.519562 3.895018 3.406523 3.405576 2.159861 4.301770 2.161634 4.312904 1.092533 2.490810 2.491925 0.000000 2.991912 3.033205 2.452203 1.457185 2.499319 3.702003 2.963409 4.852660 4.005078 4.317791 2.699149 5.105733 5.789938 4.978166 6.167507 1.355959 2.498720 3.707848 3.021290 4.887491 3.989228 4.391652 2.772672 5.190621 5.819267 5.062869 4.403229 4.992302 5.440591 6.358181 4.618468 6.714773 5.429341 7.109314 6.989142 7.564160 8.182128 0.000000 4.038503 4.048281 3.440744 2.158686 2.630893 3.786568 2.776351 4.738507 4.238875 3.981809 2.495351 4.823159 5.692683 4.546038 5.820533 2.100276 2.692806 4.010659 2.703433 4.976301 4.521892 4.002740 2.188670 4.999106 5.984780 4.491188 5.339968 5.774315 6.424999 7.117329 5.267652 7.653767 6.458298 7.956919 7.648103 8.526491 9.007779 1.093627 0.000000 2.429488 1.455232 2.922744 1.364340 2.464966 2.992673 3.652734 4.349877 2.768398 4.826760 3.928364 5.111884 5.032311 5.754550 6.179959 3.106466 4.568973 5.407624 5.430312 6.763464 5.200278 6.782192 5.250219 7.384245 7.500118 7.532082 2.528731 2.955044 3.776373 4.336932 2.636500 4.930785 4.076809 5.158948 4.981003 5.885094 6.225067 2.500668 3.391551 0.000000 3.325078 2.174577 3.929979 2.111987 2.630541 2.682725 3.889779 3.941824 2.272467 4.842656 4.385733 4.867757 4.464208 5.832888 5.871997 4.182104 5.646839 6.498172 6.451434 7.855528 6.262603 7.817720 6.183041 8.462666 8.585146 8.524773 2.724720 2.758352 4.000520 4.034709 2.295805 4.963931 4.475729 4.980199 4.541037 5.960243 5.985690 3.465482 4.240404 1.092097 0.000000 7.612685 8.581569 6.645831 8.126377 8.976839 10.191955 8.782219 11.106851 10.531090 9.833250 7.960627 10.948863 12.065516 9.902318 11.807534 5.823513 4.342995 3.816001 3.817489 2.532824 4.680573 2.533333 4.679964 1.509048 2.737978 2.737984 9.680704 10.596227 9.995494 11.687012 10.574567 11.146958 9.470563 11.943901 12.451623 11.541855 12.884576 6.676202 6.410437 8.891410 9.969599 0.000000 8.249697 9.118463 7.285612 8.417849 9.125795 10.298217 8.849052 11.116250 10.685957 9.793647 8.058339 10.890742 12.057864 9.804910 11.687852 6.289672 4.832667 4.544759 4.045655 3.380648 5.486793 2.673994 4.735061 2.142717 3.713592 2.475082 10.239373 11.056496 10.665727 12.168762 10.938567 11.816495 10.219832 12.524247 12.868472 12.276554 13.468918 6.962075 6.527803 9.296329 10.351477 1.101516 0.000000 7.835684 8.831902 7.007175 8.629004 9.576771 10.741086 9.514079 11.722674 10.983616 10.613790 8.747870 11.669562 12.644138 10.759334 12.558991 6.282432 4.832620 4.049236 4.541442 2.679738 4.740066 3.375337 5.482608 2.142305 2.484851 3.706397 9.805658 10.718694 10.013720 11.718924 10.770250 11.080150 9.483362 11.889429 12.487289 11.407780 12.777377 7.199053 6.999962 9.283988 10.370203 1.101549 1.769178 0.000000 2.268931 3.323910 1.211900 3.906066 5.177876 6.348597 5.510052 7.547960 6.488475 6.856846 4.918969 7.771003 8.463381 7.334394 8.815311 2.377486 3.024855 3.240182 4.156894 4.453938 2.917341 5.155419 4.535414 5.305302 5.001123 6.087413 4.548531 5.808322 4.773006 6.974258 6.047452 6.137627 4.099864 7.116365 7.936036 6.589498 8.159338 3.406320 4.315537 3.859812 4.761040 6.677978 7.416785 7.080056 0.000000 8.272047 9.327046 7.179687 8.887038 9.724269 11.020891 9.403380 11.909261 11.430745 10.433873 8.475373 11.646495 12.918248 10.396553 12.485079 6.533269 5.096903 4.565265 4.579186 3.350870 5.360608 3.366230 5.370333 2.526261 3.421951 3.442684 10.490501 11.513091 10.730051 12.634415 11.534254 11.926555 10.091666 12.828163 13.459329 12.259461 13.787192 7.468042 7.279340 9.638990 10.710243 1.530041 2.161762 2.161477 6.956379 0.000000 8.318863 9.325007 7.122919 8.650297 9.366889 10.695115 8.903036 11.498966 11.198537 9.857551 7.925994 11.122822 12.534986 9.725496 11.915164 6.419840 5.045560 4.788862 4.338728 3.779180 5.670121 3.187000 4.962133 2.797270 4.100978 3.059857 10.584682 11.595701 10.917034 12.786365 11.549390 12.174988 10.292423 13.056092 13.599651 12.564533 14.053827 7.257662 7.014881 9.493046 10.535125 2.182915 2.525224 3.085550 6.849953 1.101344 0.000000 9.331905 10.391341 8.264181 9.954322 10.768053 12.052113 10.421781 12.915429 12.465195 11.412796 9.495169 12.626313 13.918274 11.337099 13.438396 7.610501 6.160764 5.588448 5.599840 4.307524 6.348058 4.319346 6.355658 3.481069 4.225242 4.241600 11.526826 12.538779 11.737983 13.636054 12.563422 12.905090 11.092936 13.809349 14.452914 13.208138 14.748560 8.525154 8.291854 10.716819 11.790342 2.180724 2.500459 2.500689 8.036405 1.100864 1.781367 0.000000 7.907242 9.044437 6.837455 8.857952 9.810009 11.125286 9.568688 12.090104 11.485234 10.677900 8.630734 11.891263 13.103678 10.692857 12.776071 6.413714 5.046460 4.319682 4.807569 3.164845 4.947891 3.798306 5.684293 2.797493 3.027244 4.125347 10.164301 11.273110 10.278352 12.357431 11.390012 11.458567 9.558440 12.445834 13.238262 11.713232 13.389592 7.487400 7.459339 9.481879 10.554615 2.182853 3.085671 2.524188 6.483178 1.101309 1.778709 1.781313 0.000000 0.1956441 0.1084401 0.0743973 1 -1132.22595859 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.85D-14 1.00D-09 XBig12= 1.65D+02 5.02D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.85D-14 1.00D-09 XBig12= 1.49D+01 6.16D-01. 147 vectors produced by pass 2 Test12= 3.85D-14 1.00D-09 XBig12= 4.03D-01 1.15D-01. 147 vectors produced by pass 3 Test12= 3.85D-14 1.00D-09 XBig12= 5.60D-03 1.07D-02. 147 vectors produced by pass 4 Test12= 3.85D-14 1.00D-09 XBig12= 4.82D-05 5.49D-04. 147 vectors produced by pass 5 Test12= 3.85D-14 1.00D-09 XBig12= 3.27D-07 3.88D-05. 130 vectors produced by pass 6 Test12= 3.85D-14 1.00D-09 XBig12= 1.98D-09 2.67D-06. 48 vectors produced by pass 7 Test12= 3.85D-14 1.00D-09 XBig12= 9.63D-12 1.61D-07. 3 vectors produced by pass 8 Test12= 3.85D-14 1.00D-09 XBig12= 4.83D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 6.93D-15 Solved reduced A of dimension 1063 with 150 vectors. Isotropic polarizability for W= 0.000000 409.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT31137.200S 2025-07-18T12:36:49.000 -10.33216 -10.32244 -10.31997 -10.31690 -10.31674 -10.31659 -10.31140 -10.30936 -10.30899 -10.30885 -10.30863 -10.30772 -10.30702 -10.30663 -10.30651 -10.30635 -10.30624 -10.30578 -10.30571 -10.30073 -10.30021 -10.29444 -10.28525 -1.14286 -1.03869 -0.96970 -0.96330 -0.95801 -0.92821 -0.90313 -0.87500 -0.85681 -0.84515 -0.84347 -0.84032 -0.83283 -0.81150 -0.76796 -0.76262 -0.72108 -0.70660 -0.70223 -0.69689 -0.68939 -0.68114 -0.66287 -0.64701 -0.62939 -0.62610 -0.60343 -0.59538 -0.56435 -0.56029 -0.55291 -0.54875 -0.54464 -0.54077 -0.53813 -0.53189 -0.52335 -0.52122 -0.51047 -0.50859 -0.50786 -0.50658 -0.49922 -0.49265 -0.48694 -0.47310 -0.47122 -0.46888 -0.45947 -0.44905 -0.43977 -0.43317 -0.43221 -0.42882 -0.42748 -0.42619 -0.41430 -0.40964 -0.39986 -0.37797 -0.36128 -0.34165 -0.33923 -0.33841 -0.33551 -0.33067 -0.32566 -0.29731 -0.02026 0.00558 0.04078 0.05341 0.05400 0.05725 0.06474 0.08229 0.13114 0.14242 0.14830 0.15550 0.16382 0.16705 0.17510 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0.83776 0.84020 0.84366 0.85146 0.86205 0.86455 0.87031 0.87642 0.88059 0.88171 0.88942 0.90131 0.90518 0.91062 0.92213 0.93001 0.93702 0.94210 0.95798 0.96007 0.97554 0.98959 1.00227 1.01857 1.02932 1.03452 1.05236 1.05690 1.06928 1.08066 1.09124 1.10232 1.13632 1.14159 1.15457 1.16299 1.16396 1.17465 1.18133 1.19841 1.22854 1.23858 1.24213 1.24459 1.27125 1.27916 1.28483 1.28689 1.31687 1.32269 1.32807 1.33534 1.33890 1.34898 1.34961 1.35243 1.35757 1.36540 1.37030 1.37494 1.38244 1.38452 1.39119 1.39382 1.39615 1.40000 1.40380 1.42722 1.45090 1.45220 1.49146 1.51015 1.53250 1.55876 1.57119 1.58407 1.59914 1.61251 1.62517 1.63600 1.65210 1.66055 1.69291 1.70602 1.72436 1.73305 1.74202 1.75215 1.75314 1.76036 1.76386 1.77522 1.77991 1.78388 1.79940 1.80216 1.80718 1.81047 1.81381 1.81706 1.82380 1.82680 1.83146 1.83737 1.84100 1.84321 1.84596 1.85136 1.85286 1.85658 1.85740 1.86073 1.86544 1.87738 1.87916 1.89318 1.89493 1.89928 1.90315 1.90456 1.92177 1.92597 1.93655 1.94077 1.94369 1.95093 1.95498 1.96408 1.96939 1.97760 1.98637 1.99046 1.99633 2.01584 2.01955 2.02665 2.03333 2.04051 2.05167 2.06283 2.06582 2.06889 2.07174 2.07327 2.07812 2.08779 2.09032 2.09571 2.11462 2.12000 2.13694 2.14966 2.16645 2.17942 2.18303 2.19279 2.19655 2.20465 2.22221 2.22677 2.22991 2.23600 2.23748 2.24275 2.24560 2.25585 2.27137 2.27633 2.28840 2.31872 2.32391 2.33103 2.35200 2.35921 2.36687 2.37315 2.38291 2.38643 2.38747 2.39231 2.39490 2.40324 2.41118 2.42190 2.42872 2.42912 2.43386 2.43691 2.44896 2.45801 2.47030 2.48618 2.49562 2.52158 2.54207 2.54861 2.57867 2.60346 2.61251 2.62393 2.63296 2.65436 2.65699 2.66480 2.67909 2.68816 2.69561 2.70467 2.71037 2.71801 2.72020 2.73244 2.73364 2.74026 2.74638 2.75396 2.77973 2.80565 2.81528 2.81739 2.81994 2.82102 2.82511 2.82995 2.85034 2.85548 2.87399 2.89898 2.91830 2.93888 2.95944 2.96239 2.96623 2.96757 2.96993 2.97394 2.98185 3.01893 3.06317 3.06659 3.07714 3.11350 3.11611 3.14715 3.15873 3.17612 3.19815 3.21647 3.23523 3.24365 3.25307 3.33847 3.35703 3.37874 3.41440 3.48416 3.59335 3.68974 3.71565 3.72725 3.74078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 N C C C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H C H H O C H H H -0.160003 0.038854 0.170887 0.042967 0.016497 -0.057678 -0.053032 -0.036388 0.043015 -0.035873 0.046372 -0.030154 0.047939 0.049001 0.050367 -0.065530 0.052327 -0.054356 -0.058552 -0.049928 0.045606 -0.051487 0.037841 -0.073391 0.033231 0.031882 0.026366 -0.047927 -0.040709 -0.037104 0.045714 -0.035443 0.036925 -0.022938 0.047915 0.049976 0.051848 -0.022445 0.059714 -0.070316 0.061484 0.008748 0.041870 0.043068 -0.242662 -0.066832 0.040096 0.051064 0.041177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 16 17 18 19 20 22 24 27 28 29 30 32 34 38 40 42 45 46 N C C C C C C C C C C C C C C C C C C C C C C C C C O C -0.160003 0.038854 0.170887 0.042967 0.016497 -0.014664 -0.006661 0.011551 0.013128 0.020213 -0.065530 0.052327 -0.008750 -0.020711 -0.016697 -0.019605 -0.073391 0.026366 -0.002214 -0.003784 0.010811 0.014533 0.028909 0.037269 -0.008832 0.093686 -0.242662 0.065505 0.00000 397.337 85.117 435.411 126.027 -59.027 397.181 299.604 50.913 357.248 74.968 -32.784 318.837 -5.2321 -2.3896 -0.0006 0.0006 0.0013 3.9699 24.6182 32.1460 35.7555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6118 32.0641 35.6906 39.3619 41.0107 51.8358 59.6349 68.5980 94.8039 111.2042 134.9884 153.3352 188.6358 205.1174 230.6723 243.5518 248.4452 266.1169 278.3797 314.0389 356.7715 368.5164 398.1573 413.7795 417.8047 422.1620 424.2117 426.0911 481.7378 516.6905 525.9168 551.5557 597.3536 623.8236 630.7384 633.2368 653.7873 657.1078 666.8211 702.8899 710.7841 724.0798 724.4076 752.4187 784.4528 792.9394 797.3375 800.9906 814.7754 817.8103 863.9103 869.7932 873.4349 877.0516 882.5096 923.8713 928.4567 940.7146 967.8646 977.7082 993.0414 1003.3343 1006.7445 1017.7292 1018.4424 1020.5222 1022.9668 1029.0770 1040.0588 1046.6847 1050.6696 1057.3664 1061.0702 1070.0704 1076.4915 1091.8017 1107.8275 1112.9559 1114.7601 1148.0712 1166.5294 1167.3474 1191.5248 1197.7277 1205.0992 1244.1651 1256.4747 1262.8721 1271.6477 1297.3331 1326.5508 1330.8893 1333.8927 1349.7148 1357.8520 1362.7680 1365.3793 1374.4427 1396.4031 1404.2755 1423.3557 1455.9335 1462.7041 1465.0053 1480.2083 1487.4604 1491.3148 1539.8161 1542.0628 1566.1074 1614.4248 1650.9807 1665.0634 1668.5468 1692.8414 1693.1579 1704.4449 1704.5692 1725.3670 1827.2606 3046.1709 3066.2947 3121.3925 3146.0607 3147.8219 3195.9443 3196.5784 3199.0905 3202.8345 3206.8583 3207.3758 3213.5741 3213.6925 3214.5424 3216.4503 3219.8892 3221.4059 3223.1375 3228.1627 3229.2248 3233.0473 5.4294 2.9488 3.7270 4.3846 3.7922 5.0754 3.2473 4.8050 6.3070 5.9495 4.5538 5.5918 3.7573 5.4956 1.6499 4.5316 3.8346 3.8066 4.4451 4.1547 2.9893 5.3171 5.3198 3.9676 3.8865 2.8772 2.9851 2.9913 5.5503 3.4973 4.3466 3.5550 4.6020 5.1322 5.7220 6.3668 4.7221 6.2262 4.4767 4.0757 3.8492 1.4974 1.5734 4.7023 2.9841 2.7185 1.2539 2.9820 2.2799 4.9859 4.5588 1.2997 1.6842 1.2669 1.2607 1.5619 6.6363 1.6470 1.5057 1.4919 1.9200 2.0158 3.0927 5.1961 1.4194 4.6525 1.4164 1.4075 2.6666 1.3546 1.3766 2.1964 2.3627 1.4709 2.0435 2.0961 1.4882 1.8844 1.9294 1.2569 1.0787 1.0949 1.1237 1.1121 1.1118 2.0285 4.1559 1.3370 2.1332 1.9415 1.6061 1.6193 1.5206 2.9359 1.7221 2.9406 3.3529 6.3119 1.2902 2.4161 2.6764 1.0499 1.0538 2.9469 1.1168 2.4944 2.5687 2.5821 2.6346 3.0029 9.0888 6.6669 6.2615 6.4158 6.4007 6.3781 6.6305 7.1801 10.4434 13.0596 1.0367 1.0624 1.1058 1.1054 1.1050 1.0903 1.0903 1.0911 1.0881 1.0899 1.0873 1.0966 1.0926 1.0913 1.0964 1.0939 1.0963 1.0930 1.0973 1.1014 1.1004 0.0019 0.0018 0.0028 0.0040 0.0038 0.0080 0.0068 0.0133 0.0334 0.0433 0.0489 0.0775 0.0788 0.1362 0.0517 0.1584 0.1395 0.1588 0.2030 0.2414 0.2242 0.4254 0.4969 0.4002 0.3997 0.3021 0.3165 0.3200 0.7589 0.5501 0.7083 0.6372 0.9675 1.1767 1.3412 1.5042 1.1892 1.5840 1.1728 1.1864 1.1458 0.4626 0.4865 1.5685 1.0819 1.0071 0.4697 1.1272 0.8918 1.9647 2.0047 0.5793 0.7570 0.5742 0.5785 0.7855 3.3706 0.8587 0.8311 0.8402 1.1155 1.1956 1.8468 3.1710 0.8674 2.8549 0.8733 0.8782 1.6995 0.8744 0.8954 1.4468 1.5673 0.9923 1.3952 1.4721 1.0761 1.3752 1.4127 0.9761 0.8649 0.8790 0.9400 0.9399 0.9513 1.8501 3.8657 1.2563 2.0324 1.9252 1.6652 1.6899 1.5941 3.1512 1.8708 3.2176 3.6828 7.0252 1.4823 2.8072 3.1947 1.3112 1.3284 3.7265 1.4417 3.2517 3.3659 3.6072 3.6912 4.3394 13.9570 10.7068 10.2280 10.5239 10.8072 10.7730 11.3492 12.2917 18.3170 25.6910 5.6677 5.8853 6.3478 6.4460 6.4508 6.5616 6.5639 6.5793 6.5764 6.6036 6.5903 6.6725 6.6487 6.6443 6.6833 6.6819 6.7029 6.6899 6.7372 6.7672 6.7768 1.6103 0.2643 0.3823 1.1445 0.0573 0.2765 0.1568 0.3950 4.8657 2.6893 1.2244 10.5430 4.0513 3.3411 0.2160 1.9747 1.6288 0.3747 2.1633 1.6550 1.2675 1.5763 0.3243 3.7073 2.8177 0.9565 1.1245 4.4028 6.7783 21.6956 12.2177 15.7815 17.9830 13.1962 2.5493 0.3707 12.3731 3.7724 15.1243 12.6696 2.4063 20.7082 113.4704 5.5994 14.8521 27.8370 11.1609 47.4286 16.1407 0.7452 14.3159 0.5182 47.8955 1.9171 2.4625 39.8381 31.6493 44.6031 2.1145 1.7194 10.8436 0.9144 0.6006 4.3329 0.1016 3.6735 0.2253 2.7262 11.0348 0.2060 1.3809 29.1059 10.3498 5.8433 15.8817 20.6018 13.5988 22.8735 5.7707 10.8097 0.1137 0.7646 8.5717 4.3553 10.3808 1.5020 133.9635 5.5138 128.7411 57.1304 11.7740 8.1724 0.6045 147.4086 14.2894 5.4531 0.2581 27.1733 2.2707 9.7548 146.8098 6.6014 10.9781 4.0261 4.9865 4.1168 43.1730 10.2476 14.4710 44.2391 234.9815 10.7136 10.3514 30.9065 25.8688 10.5216 32.8429 169.0731 416.8886 612.0390 41.3668 43.4426 8.1183 45.2113 42.9536 16.3725 8.4659 0.8164 3.0159 0.1197 0.4460 12.0959 4.9957 1.4849 2.8687 7.5992 20.9748 0.5162 6.9203 12.2077 10.2078 0.03 -0.01 -0.10 0.00 -0.00 -0.05 0.07 0.02 -0.12 0.03 0.01 -0.05 0.04 0.02 -0.02 0.02 0.02 0.00 0.07 0.03 -0.03 0.03 0.03 0.02 -0.00 0.01 0.01 0.08 0.04 -0.01 0.09 0.04 -0.05 0.06 0.04 0.02 0.02 0.02 0.05 0.11 0.05 -0.01 0.07 0.04 0.03 0.05 0.01 -0.09 0.04 -0.01 -0.04 0.09 -0.03 -0.04 -0.02 0.01 0.03 0.08 -0.04 0.03 0.14 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