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 47 47 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 346.27299999999974 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;44;1;42;43;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;45;46;47/rA:47nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0O0C0H0H0H0/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;.1537,2.7559,1.2348;6.6902,2.1257,1.8622;6.7261,2.996,2.9964;7.7389,3.2749,3.1999;6.1489,3.8733,2.7912;6.3175,2.4909,3.8466; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/AKS/AKS663.log nprocshared=44 mem=120GB chk=663.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 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 43 44 44 44 2 3 27 40 16 42 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 43 28 29 30 31 32 33 34 35 34 36 37 39 41 44 45 46 47 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 1.43 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 1.43 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 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 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 43 43 43 45 45 46 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 43 44 44 44 44 44 44 3 27 40 40 16 42 42 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 43 43 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 45 46 47 46 47 47 126.1693 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 109.5 109.4712 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 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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 42 42 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 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 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 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 43 43 43 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 43 43 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 44 44 44 27 40 16 42 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 43 22 43 20 43 20 43 44 44 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 45 46 47 178.0855 -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 92.2431 -87.3886 -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 -179.4242 -59.4242 60.5758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 47 1.00e+00 60 F Berny optimization. local minimum Step number 60 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00389 0.00566 0.00844 0.01185 0.01415 0.01579 0.01670 0.01695 0.01745 0.01768 0.01816 0.01898 0.01973 0.02029 0.02069 0.02095 0.02109 0.02117 0.02121 0.02126 0.02133 0.02141 0.02146 0.02150 0.02150 0.02155 0.02160 0.02161 0.02163 0.02166 0.02167 0.02174 0.02179 0.02187 0.02229 0.02328 0.02408 0.02467 0.03125 0.03641 0.06712 0.10399 0.10859 0.11342 0.14767 0.15326 0.15757 0.15794 0.15923 0.15945 0.15999 0.15999 0.16000 0.16001 0.16002 0.16002 0.16004 0.16028 0.16033 0.16169 0.16269 0.17807 0.19156 0.20659 0.21426 0.21908 0.21973 0.22002 0.22006 0.22025 0.22407 0.22874 0.23214 0.23504 0.23538 0.24011 0.24792 0.24914 0.25116 0.25305 0.25946 0.26547 0.26737 0.29461 0.32937 0.33292 0.33368 0.33909 0.34428 0.34469 0.34476 0.34503 0.34522 0.34532 0.34539 0.34540 0.34544 0.34545 0.34556 0.34570 0.34613 0.34644 0.34990 0.35433 0.35772 0.36208 0.36597 0.37233 0.37416 0.39544 0.41667 0.41787 0.41964 0.42015 0.42061 0.42330 0.43321 0.44219 0.45464 0.45679 0.45802 0.45880 0.45961 0.46458 0.46480 0.46744 0.46889 0.47348 0.48374 0.50561 0.54132 0.60374 0.67285 0.96446 -4.93873070e-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 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 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 2.43869 2.59641 2.81944 2.74818 2.82776 2.29055 2.81983 2.75190 2.57952 2.65057 2.65198 2.63319 2.06440 2.63299 2.06546 2.63629 2.06431 2.63636 2.06433 2.06444 2.79393 2.56505 2.66007 2.64555 2.61697 2.06513 2.63329 2.06393 2.65371 2.06308 2.64739 2.06009 2.53837 2.64921 2.65011 2.63413 2.06391 2.62954 2.06305 2.63546 2.06405 2.63884 2.06426 2.06459 2.06673 2.06374 2.66323 2.07304 2.08422 2.08443 2.20031 2.04922 2.16948 2.06447 2.00600 2.13729 2.13723 2.02242 2.07831 2.18074 2.12040 2.09177 2.07100 2.10526 2.09145 2.08623 2.10607 2.08939 2.08753 2.09816 2.08833 2.09666 2.09709 2.08894 2.09715 2.08871 2.09739 2.09708 2.05789 2.06229 2.15879 2.09853 2.13046 2.05411 2.11622 2.09497 2.07189 2.12452 2.09487 2.06356 2.10123 2.11041 2.07155 2.09054 2.07876 2.11384 2.07969 2.03162 2.17186 2.11805 2.08672 2.07823 2.10122 2.09785 2.08389 2.10250 2.07581 2.10484 2.09630 2.08959 2.09729 2.09609 2.09086 2.09623 2.09202 2.09553 2.09564 2.22583 2.00359 2.05320 2.18286 2.03438 2.06224 2.08144 1.85870 1.94886 1.94883 1.90001 1.90014 1.90573 3.09694 -0.03928 1.08517 -2.13308 2.73661 -0.38431 -0.41003 2.75224 -0.58327 2.65275 2.56374 -0.48342 2.16343 -1.07289 -0.90151 2.14535 -2.42648 0.72093 0.65511 -2.48067 -2.71728 0.38709 0.48830 -2.69052 -3.04098 0.00482 0.03474 3.08053 -3.12774 0.03734 0.00810 -3.11000 3.12206 0.00187 -0.01388 -3.13407 0.00102 -3.13228 3.11918 -0.01412 0.01055 -3.12848 3.13077 -0.00826 -0.00454 3.14159 3.12872 -0.00833 -0.00121 3.13584 3.13781 -0.00832 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0.00003 0.00003 -0.00002 -0.00001 0.00004 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00022 0.00018 0.00023 0.00019 -0.00013 -0.00013 -0.00014 -0.00014 0.00000 -0.00002 0.00005 0.00002 -0.00000 -0.00003 -0.00005 -0.00007 -0.00003 0.00001 -0.00001 0.00003 0.00003 0.00009 0.00006 0.00012 0.00001 -0.00007 -0.00003 -0.00011 -0.00001 0.00008 -0.00008 0.00001 0.00004 -0.00005 -0.00004 -0.00005 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00006 0.00005 2.43867 2.59641 2.81944 2.74818 2.82775 2.29057 2.81982 2.75190 2.57951 2.65058 2.65197 2.63319 2.06440 2.63299 2.06546 2.63630 2.06430 2.63636 2.06433 2.06444 2.79395 2.56504 2.66008 2.64557 2.61695 2.06512 2.63328 2.06393 2.65372 2.06308 2.64737 2.06011 2.53837 2.64921 2.65012 2.63414 2.06390 2.62954 2.06305 2.63546 2.06405 2.63884 2.06426 2.06459 2.06672 2.06374 2.66326 2.07302 2.08421 2.08442 2.20031 2.04923 2.16946 2.06448 2.00599 2.13726 2.13726 2.02242 2.07832 2.18071 2.12041 2.09177 2.07099 2.10527 2.09146 2.08621 2.10608 2.08940 2.08751 2.09816 2.08833 2.09666 2.09710 2.08893 2.09716 2.08870 2.09739 2.09709 2.05790 2.06229 2.15879 2.09855 2.13046 2.05410 2.11622 2.09497 2.07190 2.12453 2.09487 2.06355 2.10124 2.11044 2.07150 2.09054 2.07876 2.11383 2.07968 2.03164 2.17185 2.11807 2.08671 2.07822 2.10122 2.09787 2.08387 2.10250 2.07580 2.10485 2.09630 2.08959 2.09729 2.09609 2.09085 2.09623 2.09201 2.09553 2.09564 2.22582 2.00360 2.05319 2.18286 2.03438 2.06224 2.08142 1.85870 1.94887 1.94882 1.90003 1.90012 1.90573 3.09690 -0.03926 1.08519 -2.13307 2.73675 -0.38419 -0.40994 2.75231 -0.58332 2.65270 2.56375 -0.48342 2.16348 -1.07286 -0.90145 2.14540 -2.42657 0.72085 0.65497 -2.48079 -2.71720 0.38717 0.48843 -2.69039 -3.04095 0.00485 0.03472 3.08052 -3.12771 0.03736 0.00813 -3.11000 3.12203 0.00187 -0.01389 -3.13406 0.00100 -3.13230 3.11919 -0.01411 0.01055 -3.12846 3.13074 -0.00828 -0.00454 -3.14158 3.12872 -0.00832 -0.00120 3.13584 3.13780 -0.00834 -0.54260 2.61270 2.69940 -0.42849 0.08947 -3.01398 3.13042 0.02697 -3.11644 0.00995 0.01204 3.13843 3.12096 -0.04444 -0.00726 3.11053 -0.00822 3.13281 -3.13481 0.00622 -0.00135 3.12975 -3.11954 0.01155 -0.00072 -3.13748 3.14142 0.00467 0.00543 -3.14141 -3.12545 0.01089 3.14137 0.00489 -3.11871 0.00005 0.00233 3.12109 3.12337 -0.02691 0.00196 3.13487 -0.00542 3.13198 -3.12437 0.01304 -0.00316 3.13400 -3.13592 0.00124 0.00421 -3.13735 -3.13317 0.00845 0.00006 -3.14156 -3.13708 0.00449 3.13779 -1.07344 1.06576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001113 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.686544e-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 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 43 44 44 44 2 3 27 40 16 42 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 43 28 29 30 31 32 33 34 35 34 36 37 39 41 44 45 46 47 1.2905 1.374 1.492 1.4543 1.4964 1.2121 1.4922 1.4562 1.365 1.4026 1.4034 1.3934 1.0924 1.3933 1.093 1.3951 1.0924 1.3951 1.0924 1.0925 1.4785 1.3574 1.4076 1.4 1.3848 1.0928 1.3935 1.0922 1.4043 1.0917 1.4009 1.0902 1.3432 1.4019 1.4024 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0924 1.0925 1.0937 1.0921 1.4093 1.097 1.1029 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 43 43 43 45 45 46 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 43 44 44 44 44 44 44 3 27 40 40 16 42 42 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 43 43 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 45 46 47 46 47 47 126.0682 117.4116 124.3023 118.2855 114.9353 122.4576 122.4544 115.8759 119.0781 124.947 121.49 119.8497 118.6595 120.6228 119.8315 119.5322 120.6689 119.7133 119.6065 120.2158 119.6527 120.1298 120.1546 119.6872 120.158 119.6741 120.1716 120.1538 117.9085 118.1608 123.6898 120.2369 122.0666 117.692 121.2505 120.0331 118.7108 121.726 120.0274 118.233 120.3915 120.9173 118.6912 119.7792 119.104 121.114 119.1574 116.4034 124.4386 121.3555 119.5601 119.074 120.391 120.1982 119.3981 120.4642 118.9353 120.5987 120.109 119.7249 120.1657 120.0973 119.7973 120.1049 119.8638 120.0649 120.0713 127.5305 114.7974 117.6399 125.0685 116.5615 118.1578 119.2575 106.4959 111.6617 111.66 108.8623 108.8698 109.1904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 42 42 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 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 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 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 43 43 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 43 43 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 44 44 27 40 16 42 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 43 22 43 20 43 20 43 44 44 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 45 46 177.4417 -2.2504 62.1757 -122.2165 156.796 -22.0192 -23.4929 157.6919 -33.4187 151.9914 146.8917 -27.6982 123.9555 -61.4723 -51.6525 122.9197 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 346.27299999999974 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0.000002177 -0.000004818 0.000005941 0.000005082 0.000001068 0.000016508 -0.000000622 0.000005788 -0.000012429 -0.000007489 -0.000010442 0.000000767 -0.000001447 -0.000001714 -0.000009548 0.000005044 -0.000004702 -0.000002257 0.000002442 0.000002220 -0.000005718 0.000001898 0.000004134 0.000006125 -0.000000790 0.000002945 0.000006172 -0.000003015 0.000001031 -0.000000014 -0.000006142 -0.000000085 0.000000263 0.000002736 0.000003489 -0.000000354 0.000000995 -0.000006313 -0.000000008 -0.000000760 -0.000001445 -0.000000018 -0.000001746 -0.000002095 0.000002041 -0.000001114 0.000000842 0.000001558 -0.000001796 -0.000001583 0.000000199 -0.000004643 -0.000002578 0.000000028 -0.000002510 0.000000798 0.000002291 -0.000001978 -0.000002118 0.000000582 -0.000002891 -0.000000675 -0.000002301 -0.000000706 -0.000000816 0.000001387 0.000002820 -0.000003583 0.000008138 0.000004371 0.000002156 -0.000001186 -0.000000338 0.000000470 -0.000005549 0.000015811 0.000003982 0.000004797 0.000002218 -0.000007312 0.000004964 -0.000001674 0.000011943 -0.000002737 -0.000006319 -0.000003510 0.000001484 -0.000002102 -0.000005052 0.000000664 0.000003382 0.000001188 346.27299999999974 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;44;1;42;43;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;45;46;47/rA:47nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4923,1.7602,-.8203;-1.1864,.748,-1.2193;.0874,1.9063,.4168;-.5549,-.9798,.4763;-.8896,-2.2795,1.1286;-1.5347,-3.3075,.4255;-.5634,-2.4885,2.4775;-1.8535,-4.5079,1.0571;-1.7709,-3.1766,-.6331;-.8887,-3.6866,3.1099;-.0669,-1.6964,3.0438;-1.5342,-4.7003,2.4014;-2.3481,-5.3012,.492;-.6382,-3.8275,4.1638;-1.7845,-5.6418,2.8959;1.1264,.8827,.7515;2.4753,1.3613,1.1218;2.9805,2.5539,.5704;3.298,.654,2.0065;4.2524,3.0061,.8796;2.3718,3.1349,-.1269;4.5778,1.0991,2.3319;2.9335,-.2607,2.479;5.0678,2.2829,1.7651;4.6417,3.9276,.4425;5.1778,.5206,3.0346;-1.7774,.8169,-2.5875;-2.1173,-.3449,-3.2946;-1.9765,2.0661,-3.193;-2.643,-.258,-4.5827;-1.9521,-1.3278,-2.8482;-2.5062,2.1513,-4.4769;-1.717,2.9696,-2.6378;-2.8407,.9891,-5.175;-2.8956,-1.1705,-5.1272;-2.6634,3.1302,-4.9354;-3.2565,1.0564,-6.183;.748,-.4197,.8071;1.4806,-1.1458,1.1706;-1.4316,-.4432,-.4219;-2.3557,-.9873,-.6283;-.1635,2.8411,1.1465;6.284,2.7968,2.0121;7.1519,2.1199,2.8924;8.074,2.7125,2.9375;6.7259,2.0454,3.907;7.3955,1.1083,2.5262; 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 0 346.27299999999974 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;44;1;42;43;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;45;46;47/rA:47nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4923,1.7602,-.8203;-1.1864,.748,-1.2193;.0874,1.9063,.4168;-.5549,-.9798,.4763;-.8896,-2.2795,1.1286;-1.5347,-3.3075,.4255;-.5634,-2.4885,2.4775;-1.8535,-4.5079,1.0571;-1.7709,-3.1766,-.6331;-.8887,-3.6866,3.1099;-.0669,-1.6964,3.0438;-1.5342,-4.7003,2.4014;-2.3481,-5.3012,.492;-.6382,-3.8275,4.1638;-1.7845,-5.6418,2.8959;1.1264,.8827,.7515;2.4753,1.3613,1.1218;2.9805,2.5539,.5704;3.298,.654,2.0065;4.2524,3.0061,.8796;2.3718,3.1349,-.1269;4.5778,1.0991,2.3319;2.9335,-.2607,2.479;5.0678,2.2829,1.7651;4.6417,3.9276,.4425;5.1778,.5206,3.0346;-1.7774,.8169,-2.5875;-2.1173,-.3449,-3.2946;-1.9765,2.0661,-3.193;-2.643,-.258,-4.5827;-1.9521,-1.3278,-2.8482;-2.5062,2.1513,-4.4769;-1.717,2.9696,-2.6378;-2.8407,.9891,-5.175;-2.8956,-1.1705,-5.1272;-2.6634,3.1302,-4.9354;-3.2565,1.0564,-6.183;.748,-.4197,.8071;1.4806,-1.1458,1.1706;-1.4316,-.4432,-.4219;-2.3557,-.9873,-.6283;-.1635,2.8411,1.1465;6.284,2.7968,2.0121;7.1519,2.1199,2.8924;8.074,2.7125,2.9375;6.7259,2.0454,3.907;7.3955,1.1083,2.5262; 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 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 43 44 44 44 2 3 27 40 16 42 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 43 28 29 30 31 32 33 34 35 34 36 37 39 41 44 45 46 47 1.2905 1.374 1.492 1.4543 1.4964 1.2121 1.4922 1.4562 1.365 1.4026 1.4034 1.3934 1.0924 1.3933 1.093 1.3951 1.0924 1.3951 1.0924 1.0925 1.4785 1.3574 1.4076 1.4 1.3848 1.0928 1.3935 1.0922 1.4043 1.0917 1.4009 1.0902 1.3432 1.4019 1.4024 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0924 1.0925 1.0937 1.0921 1.4093 1.097 1.1029 1.103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 43 43 43 45 45 46 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 43 44 44 44 44 44 44 3 27 40 40 16 42 42 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 43 43 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 45 46 47 46 47 47 126.0682 117.4116 124.3023 118.2855 114.9353 122.4576 122.4544 115.8759 119.0781 124.947 121.49 119.8497 118.6595 120.6228 119.8315 119.5322 120.6689 119.7133 119.6065 120.2158 119.6527 120.1298 120.1546 119.6872 120.158 119.6741 120.1716 120.1538 117.9085 118.1608 123.6898 120.2369 122.0666 117.692 121.2505 120.0331 118.7108 121.726 120.0274 118.233 120.3915 120.9173 118.6912 119.7792 119.104 121.114 119.1574 116.4034 124.4386 121.3555 119.5601 119.074 120.391 120.1982 119.3981 120.4642 118.9353 120.5987 120.109 119.7249 120.1657 120.0973 119.7973 120.1049 119.8638 120.0649 120.0713 127.5305 114.7974 117.6399 125.0685 116.5615 118.1578 119.2575 106.4959 111.6617 111.66 108.8623 108.8698 109.1904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 42 42 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 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 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 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 43 43 43 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 43 43 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 44 44 44 27 40 16 42 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 43 22 43 20 43 20 43 44 44 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 45 46 47 177.4417 -2.2504 62.1757 -122.2165 156.796 -22.0192 -23.4929 157.6919 -33.4187 151.9914 146.8917 -27.6982 123.9555 -61.4723 -51.6525 122.9197 -139.0269 41.3065 37.5349 -142.1318 -155.6889 22.1784 27.9773 -154.1553 -174.2351 0.276 1.9904 176.5015 -179.2066 2.1397 0.4639 -178.1898 178.8811 0.1071 -0.795 -179.569 0.0584 -179.4666 178.7161 -0.8089 0.6046 -179.2486 179.3798 -0.4734 -0.2602 180.0 179.2626 -0.4773 -0.0692 179.6707 179.7833 -0.4768 -31.1014 149.6864 154.6508 -24.5614 5.1333 -172.6813 179.3675 1.5529 -178.5588 0.5715 0.6873 179.8175 178.8182 -2.5444 -0.4132 178.2242 -0.4693 179.4961 -179.6108 0.3546 -0.079 179.3161 -178.74 0.6552 -0.042 -179.7603 179.9918 0.2736 0.3119 -179.994 -179.0707 0.6233 179.985 0.2833 -178.6863 0.006 0.1346 178.8269 178.9541 -1.5431 0.1117 179.6145 -0.3114 179.4484 -179.0141 0.7457 -0.1815 179.5646 -179.676 0.0701 0.241 -179.7574 -179.5178 0.4838 0.0047 -179.9969 -179.7406 0.2577 179.7809 -61.5068 61.0605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00331 0.00427 0.00510 0.00581 0.00905 0.01228 0.01455 0.01480 0.01556 0.01684 0.01703 0.01734 0.01824 0.01851 0.01854 0.01921 0.01928 0.01998 0.02121 0.02217 0.02227 0.02271 0.02326 0.02342 0.02467 0.02489 0.02528 0.02637 0.02672 0.02680 0.02807 0.02852 0.02900 0.02936 0.02989 0.03005 0.03016 0.03051 0.03075 0.03412 0.03571 0.06697 0.08497 0.08581 0.10762 0.10779 0.10802 0.10893 0.11321 0.11451 0.11591 0.11724 0.11818 0.11982 0.12152 0.12161 0.12353 0.12563 0.12589 0.12736 0.13165 0.13208 0.16916 0.17155 0.17604 0.18612 0.18698 0.18820 0.19003 0.19088 0.19201 0.19250 0.19258 0.19395 0.19777 0.19976 0.20197 0.20207 0.21064 0.21876 0.22367 0.24740 0.26185 0.27475 0.29247 0.29854 0.30143 0.31367 0.32452 0.33413 0.33609 0.33773 0.34166 0.35290 0.35305 0.35917 0.36244 0.36315 0.36371 0.36429 0.36433 0.36448 0.36453 0.36485 0.36591 0.36616 0.36681 0.36684 0.36919 0.37090 0.37326 0.37781 0.38093 0.38377 0.40048 0.42024 0.43187 0.43503 0.43735 0.43854 0.44422 0.47507 0.48877 0.49042 0.49073 0.49078 0.49141 0.52287 0.52620 0.52742 0.54241 0.55407 0.58123 0.66358 0.89256 Angle between quadratic step and forces= 69.86 degrees. 1 2 0.00027592 0.00000003 0.00000002 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 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 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 2.43869 2.59641 2.81944 2.74818 2.82776 2.29055 2.81983 2.75190 2.57952 2.65057 2.65198 2.63319 2.06440 2.63299 2.06546 2.63629 2.06431 2.63636 2.06433 2.06444 2.79393 2.56505 2.66007 2.64555 2.61697 2.06513 2.63329 2.06393 2.65371 2.06308 2.64739 2.06009 2.53837 2.64921 2.65011 2.63413 2.06391 2.62954 2.06305 2.63546 2.06405 2.63884 2.06426 2.06459 2.06673 2.06374 2.66323 2.07304 2.08422 2.08443 2.20031 2.04922 2.16948 2.06447 2.00600 2.13729 2.13723 2.02242 2.07831 2.18074 2.12040 2.09177 2.07100 2.10526 2.09145 2.08623 2.10607 2.08939 2.08753 2.09816 2.08833 2.09666 2.09709 2.08894 2.09715 2.08871 2.09739 2.09708 2.05789 2.06229 2.15879 2.09853 2.13046 2.05411 2.11622 2.09497 2.07189 2.12452 2.09487 2.06356 2.10123 2.11041 2.07155 2.09054 2.07876 2.11384 2.07969 2.03162 2.17186 2.11805 2.08672 2.07823 2.10122 2.09785 2.08389 2.10250 2.07581 2.10484 2.09630 2.08959 2.09729 2.09609 2.09086 2.09623 2.09202 2.09553 2.09564 2.22583 2.00359 2.05320 2.18286 2.03438 2.06224 2.08144 1.85870 1.94886 1.94883 1.90001 1.90014 1.90573 3.09694 -0.03928 1.08517 -2.13308 2.73661 -0.38431 -0.41003 2.75224 -0.58327 2.65275 2.56374 -0.48342 2.16343 -1.07289 -0.90151 2.14535 -2.42648 0.72093 0.65511 -2.48067 -2.71728 0.38709 0.48830 -2.69052 -3.04098 0.00482 0.03474 3.08053 -3.12774 0.03734 0.00810 -3.11000 3.12206 0.00187 -0.01388 -3.13407 0.00102 -3.13228 3.11918 -0.01412 0.01055 -3.12848 3.13077 -0.00826 -0.00454 3.14159 3.12872 -0.00833 -0.00121 3.13584 3.13781 -0.00832 -0.54282 2.61252 2.69917 -0.42868 0.08959 -3.01386 3.13055 0.02710 -3.11644 0.00997 0.01200 3.13841 3.12097 -0.04441 -0.00721 3.11060 -0.00819 3.13280 -3.13480 0.00619 -0.00138 3.12966 -3.11960 0.01143 -0.00073 -3.13741 3.14145 0.00477 0.00544 -3.14149 -3.12537 0.01088 3.14133 0.00494 -3.11866 0.00010 0.00235 3.12112 3.12334 -0.02693 0.00195 3.13486 -0.00543 3.13197 -3.12438 0.01302 -0.00317 3.13399 -3.13594 0.00122 0.00421 -3.13736 -3.13318 0.00844 0.00008 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0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00015 0.00013 0.00011 0.00008 -0.00007 -0.00008 -0.00002 -0.00003 0.00011 0.00012 0.00014 0.00014 -0.00023 -0.00021 -0.00023 -0.00021 0.00018 0.00014 0.00017 0.00014 -0.00001 0.00001 -0.00000 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00015 0.00011 0.00014 0.00010 -0.00021 -0.00017 -0.00021 -0.00017 -0.00000 -0.00000 0.00004 0.00003 -0.00001 -0.00004 -0.00005 -0.00008 -0.00001 0.00004 -0.00000 0.00004 0.00003 0.00010 0.00006 0.00013 -0.00001 -0.00007 -0.00005 -0.00011 -0.00000 0.00006 -0.00007 -0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00002 -0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00005 0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00004 0.00004 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00005 -0.00007 0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00015 0.00013 0.00011 0.00008 -0.00007 -0.00008 -0.00002 -0.00003 0.00011 0.00012 0.00014 0.00014 -0.00023 -0.00021 -0.00023 -0.00021 0.00018 0.00014 0.00017 0.00014 -0.00001 0.00001 -0.00000 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00015 0.00011 0.00014 0.00010 -0.00021 -0.00017 -0.00021 -0.00017 -0.00000 -0.00000 0.00004 0.00003 -0.00001 -0.00004 -0.00005 -0.00008 -0.00001 0.00004 -0.00000 0.00004 0.00003 0.00010 0.00006 0.00013 -0.00001 -0.00007 -0.00005 -0.00011 -0.00000 0.00006 -0.00007 -0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00002 -0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00005 0.00004 2.43867 2.59642 2.81945 2.74818 2.82775 2.29057 2.81982 2.75190 2.57951 2.65058 2.65198 2.63319 2.06440 2.63299 2.06546 2.63630 2.06430 2.63636 2.06433 2.06444 2.79395 2.56504 2.66007 2.64558 2.61696 2.06512 2.63327 2.06393 2.65371 2.06309 2.64738 2.06011 2.53838 2.64920 2.65012 2.63414 2.06390 2.62953 2.06305 2.63546 2.06405 2.63885 2.06426 2.06459 2.06672 2.06374 2.66326 2.07302 2.08421 2.08442 2.20032 2.04923 2.16947 2.06447 2.00599 2.13725 2.13727 2.02243 2.07834 2.18070 2.12041 2.09177 2.07098 2.10528 2.09147 2.08621 2.10608 2.08941 2.08750 2.09817 2.08833 2.09666 2.09710 2.08892 2.09716 2.08870 2.09739 2.09709 2.05790 2.06231 2.15877 2.09856 2.13045 2.05410 2.11621 2.09497 2.07190 2.12453 2.09486 2.06356 2.10124 2.11046 2.07149 2.09054 2.07877 2.11382 2.07968 2.03165 2.17184 2.11807 2.08671 2.07822 2.10122 2.09788 2.08386 2.10250 2.07580 2.10485 2.09630 2.08959 2.09729 2.09609 2.09085 2.09623 2.09201 2.09553 2.09564 2.22583 2.00361 2.05318 2.18286 2.03438 2.06224 2.08141 1.85870 1.94888 1.94882 1.90004 1.90010 1.90573 3.09691 -0.03926 1.08516 -2.13311 2.73676 -0.38418 -0.40992 2.75233 -0.58333 2.65267 2.56373 -0.48346 2.16354 -1.07278 -0.90137 2.14549 -2.42671 0.72072 0.65488 -2.48087 -2.71710 0.38723 0.48847 -2.69038 -3.04099 0.00482 0.03474 3.08055 -3.12771 0.03737 0.00812 -3.11000 3.12203 0.00186 -0.01388 -3.13406 0.00100 -3.13229 3.11919 -0.01411 0.01055 -3.12847 3.13075 -0.00827 -0.00454 -3.14159 3.12872 -0.00833 -0.00120 3.13585 3.13780 -0.00833 -0.54267 2.61263 2.69931 -0.42858 0.08938 -3.01403 3.13035 0.02694 -3.11644 0.00997 0.01203 3.13844 3.12095 -0.04445 -0.00726 3.11052 -0.00820 3.13283 -3.13480 0.00623 -0.00134 3.12976 -3.11954 0.01157 -0.00075 -3.13748 3.14140 0.00467 0.00544 -3.14143 -3.12544 0.01087 3.14134 0.00490 -3.11871 0.00005 0.00233 3.12108 3.12337 -0.02690 0.00196 3.13487 -0.00542 3.13198 -3.12436 0.01304 -0.00316 3.13400 -3.13592 0.00124 0.00421 -3.13735 -3.13317 0.00845 0.00006 -3.14156 -3.13709 0.00448 3.13777 -1.07345 1.06575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001300 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.076819e-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 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 43 44 44 44 2 3 27 40 16 42 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 43 28 29 30 31 32 33 34 35 34 36 37 39 41 44 45 46 47 1.2905 1.374 1.492 1.4543 1.4964 1.2121 1.4922 1.4562 1.365 1.4026 1.4034 1.3934 1.0924 1.3933 1.093 1.3951 1.0924 1.3951 1.0924 1.0925 1.4785 1.3574 1.4076 1.4 1.3848 1.0928 1.3935 1.0922 1.4043 1.0917 1.4009 1.0902 1.3432 1.4019 1.4024 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0924 1.0925 1.0937 1.0921 1.4093 1.097 1.1029 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 43 43 43 45 45 46 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 43 44 44 44 44 44 44 3 27 40 40 16 42 42 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 43 43 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 45 46 47 46 47 47 126.0682 117.4116 124.3023 118.2855 114.9353 122.4576 122.4544 115.8759 119.0781 124.947 121.49 119.8497 118.6595 120.6228 119.8315 119.5322 120.6689 119.7133 119.6065 120.2158 119.6527 120.1298 120.1546 119.6872 120.158 119.6741 120.1716 120.1538 117.9085 118.1608 123.6898 120.2369 122.0666 117.692 121.2505 120.0331 118.7108 121.726 120.0274 118.233 120.3915 120.9173 118.6912 119.7792 119.104 121.114 119.1574 116.4034 124.4386 121.3555 119.5601 119.074 120.391 120.1982 119.3981 120.4642 118.9353 120.5987 120.109 119.7249 120.1657 120.0973 119.7973 120.1049 119.8638 120.0649 120.0713 127.5305 114.7974 117.6399 125.0685 116.5615 118.1578 119.2575 106.4959 111.6617 111.66 108.8623 108.8698 109.1904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 42 42 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 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 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 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 43 43 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 43 43 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 44 44 27 40 16 42 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 43 22 43 20 43 20 43 44 44 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 45 46 177.4417 -2.2504 62.1757 -122.2165 156.796 -22.0192 -23.4929 157.6919 -33.4187 151.9914 146.8917 -27.6982 123.9555 -61.4723 -51.6525 122.9197 -139.0269 41.3065 37.5349 -142.1318 -155.6889 22.1784 27.9773 -154.1553 -174.2351 0.276 1.9904 176.5015 -179.2066 2.1397 0.4639 -178.1898 178.8811 0.1071 -0.795 -179.569 0.0584 -179.4666 178.7161 -0.8089 0.6046 -179.2486 179.3798 -0.4734 -0.2602 -180.0 179.2626 -0.4773 -0.0692 179.6707 179.7833 -0.4768 -31.1014 149.6864 154.6508 -24.5614 5.1333 -172.6813 179.3675 1.5529 -178.5588 0.5715 0.6873 179.8175 178.8182 -2.5444 -0.4132 178.2242 -0.4693 179.4961 -179.6108 0.3546 -0.079 179.3161 -178.74 0.6552 -0.042 -179.7603 179.9918 0.2736 0.3119 -179.994 -179.0707 0.6233 179.985 0.2833 -178.6863 0.006 0.1346 178.8269 178.9541 -1.5431 0.1117 179.6145 -0.3114 179.4484 -179.0141 0.7457 -0.1815 179.5646 -179.676 0.0701 0.241 -179.7574 -179.5178 0.4838 0.0047 -179.9969 -179.7406 0.2577 179.7809 -61.5068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 47 47 47 1.00e+00 60 F 0.000000 1.290497 0.000000 1.373963 2.375072 0.000000 3.031929 2.501867 2.957343 0.000000 4.502748 3.842725 4.356851 1.492190 0.000000 5.321583 4.390159 5.460297 2.525969 1.402624 0.000000 5.378763 4.952678 4.897365 2.506120 1.403366 2.413480 0.000000 6.683263 5.766428 6.731973 3.804081 2.429017 1.393427 2.785677 0.000000 5.103126 4.011029 5.512900 2.745086 2.164537 1.092432 3.406921 2.153066 0.000000 6.728360 6.204557 6.283833 3.791292 2.430127 2.787006 1.393320 2.412381 3.879226 0.000000 5.201888 5.040052 4.461434 2.709867 2.164399 3.406700 1.092992 3.878611 4.314402 2.154231 0.000000 7.294024 6.550952 7.086341 4.301993 2.809981 2.417528 2.416725 1.395067 3.403783 1.395104 3.404311 0.000000 7.418154 6.393067 7.608282 4.678702 3.415177 2.154318 3.877995 1.092383 2.472383 3.404482 4.970956 2.160887 0.000000 7.488936 7.086151 6.887894 4.659789 3.416416 3.879379 2.154602 3.404702 4.971617 1.092395 2.474341 2.161232 4.310264 0.000000 8.382617 7.623770 8.162335 5.394434 3.902438 3.407987 3.407263 2.161394 4.304716 2.161238 4.305591 1.092457 2.492472 2.492688 0.000000 2.420854 3.041551 1.496388 2.524156 3.769051 4.974436 4.147169 6.166976 5.175854 5.522787 3.651029 6.400858 7.097884 6.078087 7.459229 0.000000 3.568980 4.389198 2.548755 3.883279 4.957646 6.193756 5.088472 7.293190 6.457785 6.383646 4.416610 7.379513 8.249313 6.772834 8.386688 1.478483 0.000000 3.824163 4.881292 2.968614 4.999493 6.216971 7.400222 6.451467 8.571649 7.540750 7.769407 5.785236 8.738344 9.492227 8.168790 9.761231 2.502688 1.407646 0.000000 4.856046 5.524938 3.795206 4.456010 5.187715 6.445788 5.000747 7.354244 6.880067 6.130834 4.233537 7.223233 8.344874 6.342795 8.139991 2.518646 1.399967 2.402702 0.000000 5.191707 6.251755 4.332466 6.257804 7.378306 8.576569 7.478973 9.683671 8.763239 8.729111 6.741878 9.756503 10.617335 9.022253 10.737535 3.781155 2.433481 1.384839 2.777261 0.000000 3.251750 4.421691 2.650179 5.085318 6.444277 7.554459 6.857149 8.812912 7.566616 8.224413 6.272307 9.112630 9.686500 8.714637 10.170639 2.719403 2.171533 1.092817 3.400635 2.136831 0.000000 6.006581 6.779382 4.947981 5.840351 6.538757 7.772704 6.270872 8.627012 8.208466 7.306936 5.467609 8.425845 9.608183 7.404970 9.286344 3.802213 2.439958 2.787582 1.393477 2.419015 3.880246 0.000000 5.167753 5.627504 4.129054 4.086186 4.529367 5.784852 4.146211 6.555591 6.349733 5.171455 3.373770 6.298914 7.566369 5.321360 7.168584 2.749102 2.164039 3.401069 1.092185 3.869091 4.317026 2.138826 0.000000 6.153998 7.097665 5.173330 6.627259 7.530646 8.754374 7.415069 9.722138 9.073306 8.539500 6.620744 9.630994 10.683355 8.697585 10.537175 4.303777 2.825561 2.420220 2.417341 1.404284 3.402001 1.400938 3.396295 0.000000 5.714092 6.843868 4.982770 7.147677 8.342352 9.512893 8.508872 10.664145 9.630644 9.781498 7.782507 10.789865 11.577196 10.092933 11.785110 4.661003 3.426478 2.159463 3.868917 1.091737 2.470856 3.402115 4.960650 2.153128 0.000000 6.967495 7.658295 5.889346 6.454392 6.948806 8.155874 6.505802 8.867611 8.683589 7.382962 5.693963 8.526954 9.848660 7.348850 9.298726 4.664470 3.415934 3.877441 2.146622 3.417328 4.970193 1.090154 2.440436 2.174727 4.314426 0.000000 2.379963 1.491983 3.700004 3.756292 4.917854 5.113433 6.168719 6.453083 4.446151 7.316542 6.399502 7.442320 6.873152 8.273347 8.472423 4.425512 5.669305 5.968830 6.847762 7.291892 5.351976 8.041679 7.001700 8.243213 7.750024 8.948174 0.000000 3.632372 2.523503 4.868591 4.130907 4.981482 4.791186 6.350333 6.028086 3.901643 7.327681 6.797511 7.194088 6.241555 8.363308 8.154166 5.329114 6.596057 7.023421 7.643678 8.320209 6.503476 8.863794 7.671561 9.172285 8.826360 9.696671 1.401902 0.000000 2.815379 2.501424 4.161257 4.976189 6.224276 6.493324 7.409118 7.829137 5.837935 8.602521 7.529957 8.790746 8.245842 9.520919 9.824572 5.156310 6.239657 6.242851 7.539914 7.501272 5.426930 8.626623 7.854589 8.616952 7.777129 9.610157 1.402378 2.417168 0.000000 4.780604 3.800831 6.093784 5.520412 6.307140 5.967345 7.690620 7.105776 4.987842 8.602862 8.177308 8.351135 7.160537 9.657232 9.254794 6.630462 7.833302 8.129240 8.918835 9.382822 7.517581 10.089252 8.998085 10.305647 9.789752 10.945006 2.426014 1.393924 2.788653 0.000000 3.972287 2.747510 5.027854 3.622930 4.224864 3.848350 5.624764 5.037210 2.890944 6.495650 6.197168 6.253511 5.205868 7.559279 7.185558 5.226962 6.526428 7.147360 7.420226 8.436525 6.783614 8.681163 7.306642 9.143196 9.051354 9.426459 2.167590 1.092172 3.411454 2.151856 0.000000 4.192830 3.784604 5.543945 6.176248 7.325784 7.401010 8.582849 8.683076 6.610788 9.708617 8.792935 9.757085 8.958488 10.672275 10.752243 6.491637 7.535609 7.466007 8.829855 8.666113 6.609484 9.881797 9.153887 9.815552 8.857149 10.868532 2.425209 2.789224 1.391494 2.415453 3.881241 0.000000 2.503214 2.688678 3.703679 5.161978 6.513297 6.986975 7.568828 8.341659 6.465107 8.833291 7.534892 9.179020 8.865634 9.676046 10.236281 4.891571 5.856381 5.703698 7.216850 6.928739 4.801132 8.235380 7.631815 8.117309 7.130235 9.258064 2.154061 3.402487 1.091719 3.880317 4.308941 2.162090 0.000000 5.007316 4.294476 6.378354 6.406155 7.363807 7.178485 8.708581 8.368370 6.255111 9.711421 9.080407 9.564397 8.480826 10.736082 10.498679 7.132498 8.249154 8.327345 9.453624 9.541428 7.566929 10.554606 9.668912 10.601086 9.807069 11.485314 2.802761 2.416281 2.415583 1.394627 3.401712 1.396414 3.409142 0.000000 5.737107 4.676987 7.007231 6.075786 6.662558 6.103365 8.062732 7.104218 5.048466 8.843593 8.662768 8.425766 6.995572 9.923674 9.251877 7.412920 8.620158 8.992342 9.621872 10.228375 8.443051 10.800046 9.626080 11.083547 10.668828 11.604037 3.413284 2.155425 3.880874 1.092247 2.471652 3.407147 4.972532 2.160761 0.000000 4.850262 4.654676 6.140930 7.115134 8.317675 8.453205 9.535752 9.742014 7.686558 10.693268 9.680162 10.789885 10.032202 11.632162 11.791932 7.194073 8.137891 7.905652 9.479503 9.036456 6.962405 10.458187 9.889282 10.265738 9.106176 11.481046 3.413080 3.881570 2.154112 3.406569 4.973602 1.092361 2.490045 2.161817 4.311240 0.000000 6.074167 5.386985 7.447294 7.469440 8.378026 8.104365 9.737758 9.238496 7.136406 10.698707 10.143285 10.478536 9.262879 11.737387 11.378047 8.205371 9.290206 9.314060 10.497317 10.491238 8.524970 11.570762 10.727689 11.574586 10.701592 12.505555 3.895293 3.406537 3.405597 2.159925 4.302059 2.161601 4.312612 1.092533 2.490834 2.491774 0.000000 2.989684 3.035034 2.449245 1.456242 2.498791 3.700747 2.964758 4.852195 4.002451 4.319106 2.701257 5.106290 5.789153 4.980181 6.168203 1.357364 2.500944 3.725883 3.015676 4.901228 4.017973 4.393102 2.756317 5.184809 5.847511 5.046663 4.407920 5.003929 5.440812 6.369809 4.634220 6.717146 5.424980 7.116764 7.003952 7.564078 8.190044 0.000000 4.037365 4.051015 3.438663 2.157009 2.627693 3.784147 2.772812 4.736305 4.236678 3.978729 2.491311 4.820621 5.690909 4.543120 5.818154 2.101405 2.697689 4.037038 2.690962 5.000594 4.560928 3.997641 2.146266 4.997734 6.021861 4.463238 5.346936 5.789999 6.427163 7.133870 5.288350 7.658933 6.454819 7.968518 7.669011 8.528761 9.020295 1.093666 0.000000 2.428087 1.454276 2.920747 1.365024 2.463691 2.988778 3.652827 4.345967 2.762549 4.825773 3.929835 5.109293 5.027504 5.754265 6.177181 3.110909 4.571972 5.425233 5.428635 6.774839 5.230228 6.787803 5.244273 7.379395 7.532331 7.520567 2.529284 2.955106 3.777886 4.337548 2.634491 4.932488 4.079043 5.160339 4.981251 5.887156 6.226600 2.502246 3.392654 0.000000 3.325304 2.174376 3.928610 2.112555 2.627848 2.677191 3.887315 3.935359 2.266081 4.838596 4.384646 4.862112 4.456985 5.829262 5.865986 4.186316 5.649538 6.515474 6.449833 7.866838 6.292305 7.822308 6.177255 8.457518 8.617820 8.511311 2.725461 2.753018 4.005598 4.031377 2.281840 4.968466 4.483640 4.981367 4.534959 5.966614 5.987005 3.466254 4.239994 1.092084 0.000000 2.268154 3.320202 1.212107 3.898886 5.171780 6.340681 5.507760 7.541307 6.477897 6.855023 4.919105 7.766995 8.455611 7.334777 8.811725 2.378032 3.025571 3.209256 4.183973 4.427030 2.852378 5.188452 4.581335 5.297252 4.976650 6.122022 4.543571 5.804358 4.766401 6.969579 6.044479 6.130773 4.092766 7.110418 7.931959 6.581959 8.153113 3.402704 4.312631 3.854048 4.755158 0.000000 7.417224 8.393219 6.460282 7.961897 8.832298 10.045447 8.662385 10.976750 10.371109 9.730724 7.847694 10.838911 11.933178 9.819699 11.708546 5.643928 4.166420 3.612579 3.675247 2.335370 4.471554 2.428032 4.559836 1.343246 2.537642 2.729507 9.490137 10.421760 9.790999 11.511497 10.414805 10.944956 9.255723 11.755133 12.287168 11.332921 12.696904 6.514997 6.270962 8.715009 9.794619 6.505541 0.000000 8.505695 9.397600 7.488700 8.651035 9.334421 10.535604 8.996393 11.331082 10.958943 9.920413 8.166879 11.054637 12.291645 9.882972 11.836494 6.513140 5.057724 4.793799 4.217329 3.639204 5.744140 2.825270 4.861401 2.375058 3.945957 2.544677 10.557427 11.413667 10.970998 12.548744 11.301483 12.148507 10.486315 12.892385 13.269993 12.595017 13.850251 7.197794 6.767089 9.551408 10.603931 7.555390 1.409319 0.000000 9.402629 10.338911 8.413625 9.703013 10.418160 11.613658 10.092864 12.418736 12.014687 11.013998 9.258683 12.147195 13.372339 10.962498 12.922248 7.509749 6.038831 5.618924 5.283357 4.350420 6.487209 3.897833 5.956077 3.255240 4.413869 3.633463 11.452921 12.330831 11.790439 13.425034 12.260550 12.931733 11.270093 13.708189 14.158026 13.321001 14.639273 8.247414 7.841029 10.564060 11.626738 8.430987 2.016826 1.097006 0.000000 8.633082 9.516592 7.501295 8.598304 9.187998 10.440828 8.702459 11.165713 10.957946 9.564158 7.803050 10.770340 12.164348 9.422612 11.512640 6.531706 5.127587 5.041738 4.159046 4.025665 6.034628 2.826754 4.662539 2.719061 4.459703 2.341542 10.770000 11.652366 11.231283 12.851285 11.502941 12.471240 10.722449 13.233194 13.584221 12.943046 14.227951 7.170854 6.721963 9.564282 10.594328 7.464416 2.085699 1.102924 1.789464 0.000000 8.593060 9.370538 7.648115 8.471774 9.059434 10.181374 8.734015 10.919891 10.600206 9.589590 7.988818 10.653416 11.838802 9.569929 11.400534 6.519367 5.122889 5.040516 4.155171 4.023920 6.031808 2.824375 4.667528 2.716071 4.457935 2.349938 10.506030 11.246618 11.020931 12.376356 11.054228 12.172695 10.638090 12.810241 13.025899 12.686372 13.759316 7.034170 6.473410 9.434773 10.460736 7.876848 2.085764 1.103034 1.789638 1.798031 0.000000 0.1954739 0.1076010 0.0743336 1 -1168.07624261 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 3.75D-14 1.00D-09 XBig12= 1.66D+02 5.45D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 3.75D-14 1.00D-09 XBig12= 1.53D+01 6.23D-01. 141 vectors produced by pass 2 Test12= 3.75D-14 1.00D-09 XBig12= 4.22D-01 9.70D-02. 141 vectors produced by pass 3 Test12= 3.75D-14 1.00D-09 XBig12= 5.86D-03 1.01D-02. 141 vectors produced by pass 4 Test12= 3.75D-14 1.00D-09 XBig12= 5.14D-05 4.80D-04. 141 vectors produced by pass 5 Test12= 3.75D-14 1.00D-09 XBig12= 3.37D-07 3.23D-05. 131 vectors produced by pass 6 Test12= 3.75D-14 1.00D-09 XBig12= 2.04D-09 2.75D-06. 53 vectors produced by pass 7 Test12= 3.75D-14 1.00D-09 XBig12= 9.88D-12 2.18D-07. 3 vectors produced by pass 8 Test12= 3.75D-14 1.00D-09 XBig12= 4.85D-14 1.71D-08. 1 vectors produced by pass 9 Test12= 3.75D-14 1.00D-09 XBig12= 2.90D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1034 with 144 vectors. Isotropic polarizability for W= 0.000000 402.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT28592.900S 2025-07-18T14:07:46.000 -10.36710 -10.34397 -10.34116 -10.33206 -10.32043 -10.31963 -10.31624 -10.31534 -10.31328 -10.31108 -10.31069 -10.30939 -10.30910 -10.30879 -10.30837 -10.30736 -10.30689 -10.30641 -10.30639 -10.30624 -10.30552 -10.30228 -10.29964 -1.16745 -1.14227 -1.03784 -0.96905 -0.96173 -0.95741 -0.92586 -0.89750 -0.86637 -0.84824 -0.84485 -0.84399 -0.84025 -0.82960 -0.79076 -0.76553 -0.75740 -0.71460 -0.70344 -0.69757 -0.69093 -0.68761 -0.67102 -0.64727 -0.63403 -0.62699 -0.61848 -0.60300 -0.58406 -0.57281 -0.56037 -0.55847 -0.55236 -0.54510 -0.54441 -0.53945 -0.53315 -0.53024 -0.52105 -0.51417 -0.51013 -0.50770 -0.50749 -0.49818 -0.49219 -0.47644 -0.47470 -0.47141 -0.46847 -0.46022 -0.44497 -0.43945 -0.43740 -0.42985 -0.42839 -0.42675 -0.41830 -0.40728 -0.39603 -0.37566 -0.35511 -0.34228 -0.33936 -0.33904 -0.33628 -0.32967 -0.32209 -0.28491 -0.01952 0.00681 0.04239 0.05374 0.05448 0.05589 0.06794 0.08638 0.13320 0.14280 0.15010 0.15963 0.16562 0.16943 0.17521 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0.86536 0.87170 0.87655 0.88074 0.88975 0.90018 0.90765 0.91066 0.92330 0.93177 0.93501 0.94600 0.95858 0.97450 0.97886 0.99095 1.01074 1.02370 1.03334 1.04727 1.05832 1.06774 1.07623 1.09023 1.09449 1.10820 1.12822 1.14700 1.15747 1.16317 1.17635 1.18058 1.18259 1.19966 1.21492 1.23765 1.24615 1.25208 1.27669 1.27995 1.28703 1.29019 1.29913 1.31759 1.32247 1.32382 1.33114 1.33629 1.34726 1.35316 1.35721 1.36350 1.36700 1.37314 1.37506 1.37886 1.38594 1.38786 1.39475 1.39587 1.40748 1.40983 1.43299 1.45092 1.50579 1.52429 1.55554 1.55685 1.56438 1.57392 1.60930 1.61134 1.62182 1.62710 1.64784 1.65856 1.69006 1.70648 1.72500 1.72968 1.74018 1.75187 1.75585 1.76100 1.76154 1.76983 1.77821 1.78497 1.79094 1.79850 1.80699 1.80936 1.81511 1.81705 1.82290 1.82810 1.82837 1.83200 1.83767 1.84212 1.84271 1.84739 1.85121 1.85613 1.85871 1.86232 1.86788 1.87961 1.88818 1.88995 1.89326 1.90033 1.90438 1.91833 1.92429 1.92989 1.93961 1.94932 1.96178 1.97512 1.97843 1.97949 1.99164 1.99784 2.00494 2.01813 2.02224 2.03121 2.04143 2.04255 2.05198 2.06277 2.06607 2.06730 2.07136 2.07325 2.07906 2.08783 2.09395 2.11667 2.12143 2.13916 2.16096 2.17631 2.18052 2.19147 2.19437 2.19995 2.21554 2.22395 2.23168 2.23501 2.24054 2.24373 2.24470 2.24972 2.26105 2.27449 2.28335 2.29015 2.30143 2.32535 2.34082 2.35331 2.36024 2.37314 2.38010 2.38456 2.38682 2.38786 2.39145 2.39692 2.41042 2.41320 2.42084 2.42505 2.42896 2.43149 2.43451 2.44260 2.45853 2.47668 2.49349 2.49785 2.52766 2.54969 2.58640 2.60806 2.62340 2.63324 2.64895 2.65632 2.67432 2.67740 2.69677 2.70464 2.71153 2.71791 2.72453 2.72728 2.73062 2.73174 2.74498 2.75183 2.76772 2.78074 2.80687 2.81566 2.81814 2.82141 2.82336 2.82840 2.83824 2.85556 2.86838 2.89465 2.90470 2.92265 2.93437 2.95557 2.95979 2.96679 2.96750 2.97047 2.97552 2.97633 3.00221 3.03951 3.09146 3.10891 3.14512 3.15370 3.17874 3.18000 3.19646 3.21192 3.23191 3.24262 3.25284 3.30288 3.34952 3.36868 3.40954 3.48059 3.52008 3.58411 3.60777 3.71605 3.72585 3.74123 3.79569 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 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 O O C H H H -0.159836 0.038641 0.166883 0.046011 0.016065 -0.058004 -0.053255 -0.036327 0.042864 -0.036157 0.045825 -0.030396 0.047799 0.048801 0.050195 -0.057341 0.051403 -0.052484 -0.060693 -0.075249 0.050998 -0.136716 0.041915 0.235878 0.037899 0.039016 0.027288 -0.048664 -0.041528 -0.036955 0.045251 -0.035423 0.036909 -0.023283 0.047690 0.049777 0.051677 -0.032649 0.057992 -0.073551 0.060206 -0.243919 -0.341389 0.109019 0.070703 0.058966 0.058148 -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 43 44 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 O O C -0.159836 0.038641 0.166883 0.046011 0.016065 -0.015139 -0.007430 0.011472 0.012644 0.019799 -0.057341 0.051403 -0.001486 -0.018778 -0.037350 -0.097700 0.235878 0.027288 -0.003414 -0.004620 0.010735 0.014353 0.028394 0.025344 -0.013345 -0.243919 -0.341389 0.296836 0.00000 379.838 85.237 430.552 134.232 -47.262 398.142 287.891 52.218 355.449 78.109 -25.152 315.781 -3.5775 -0.0006 0.0008 0.0012 1.9068 5.6305 21.3408 32.8990 36.5266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3154 32.8059 36.5008 42.4147 43.7947 51.6944 71.2361 91.7786 107.4930 121.4006 151.0362 162.4889 196.3874 210.0394 237.4350 249.9489 264.3964 271.4354 288.0702 319.7042 360.5003 378.3050 403.1773 416.5958 421.9595 424.4626 431.2469 446.8049 508.3187 517.1618 537.9280 548.3711 590.9839 626.0798 632.1867 633.6580 650.4502 657.3046 666.6463 701.7679 709.1659 724.9502 725.8749 754.3518 776.4426 794.0489 801.0936 815.3345 836.8814 839.5389 864.6122 869.2609 878.1434 884.1369 914.6670 928.7282 946.4946 968.3036 979.7172 989.1861 1003.4479 1004.6772 1018.0552 1020.2732 1024.1588 1030.0989 1030.9737 1048.0714 1052.5932 1059.7822 1060.8899 1078.2969 1086.1860 1104.9900 1111.9680 1116.8809 1143.8731 1167.1207 1167.6865 1182.8971 1192.2985 1195.9264 1202.3976 1215.3465 1257.0176 1266.0247 1298.7212 1325.8010 1328.3823 1332.4339 1334.8325 1353.6048 1361.9435 1365.5152 1374.2957 1406.3118 1425.4116 1471.3159 1475.0892 1478.1576 1485.6362 1487.7647 1491.6365 1539.6380 1542.1285 1575.0826 1607.7108 1653.1595 1665.0350 1668.2925 1692.8194 1693.2288 1698.8262 1705.1983 1724.8309 1827.5416 3033.8580 3126.2088 3184.5226 3200.2550 3203.5295 3206.7038 3207.8446 3209.6695 3213.3694 3214.4193 3216.8100 3218.8634 3221.3260 3222.1999 3228.0380 3228.3868 3229.7810 3233.1173 3244.6267 5.0033 3.8696 4.2344 4.9832 3.7121 5.2667 4.6127 6.9419 4.8736 4.7063 6.2756 4.9969 4.6510 4.9381 4.8940 5.8582 1.9588 2.0106 4.7159 4.0351 5.4060 5.3706 6.6593 4.3134 2.8569 3.0172 3.0386 6.2200 4.2716 3.5935 2.8834 4.0830 5.7441 6.4961 5.7921 6.3763 6.6404 4.4367 4.8186 4.2577 3.7212 1.6086 1.4983 4.3698 4.3398 2.5434 3.8079 2.2247 4.5340 1.3423 4.0618 2.1568 1.2558 1.2595 1.6170 6.8881 1.5706 1.5021 1.4803 1.4513 1.4761 4.6751 5.4336 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