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 50 50 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 342.28429999999975 1 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;47;1;45;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;43;44;46;48;49;50/rA:50nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0C0H0H0O0H0C0H0H0H0/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;-.159,3.5209,.7463;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/H_AKS662.log nprocshared=44 mem=120GB chk=h662.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 R53 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 45 47 47 47 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 47 46 48 49 50 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 0.96 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 3 42 42 42 48 48 49 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 45 47 47 47 47 47 47 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 47 44 47 47 46 48 49 50 49 50 50 126.1693 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 109.5 109.4712 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 3 2 2 1 1 40 40 1 1 27 27 1 1 45 45 1 16 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 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 45 45 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 47 47 47 47 47 47 47 47 47 27 40 16 45 28 29 28 29 4 41 4 41 17 38 17 38 46 46 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 47 43 44 47 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 48 49 50 48 49 50 48 49 50 178.0855 -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 -21.7927 153.3171 -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|estimate D2E/DX2|estimate D2E/DX2 50 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00244 0.00679 0.00854 0.01151 0.01283 0.01377 0.01578 0.01666 0.01709 0.01733 0.01736 0.01814 0.01858 0.01920 0.02069 0.02076 0.02089 0.02106 0.02113 0.02123 0.02128 0.02146 0.02147 0.02150 0.02154 0.02155 0.02159 0.02161 0.02164 0.02166 0.02166 0.02168 0.02171 0.02173 0.02178 0.02250 0.02287 0.02348 0.02492 0.02737 0.03588 0.03958 0.04709 0.05135 0.05428 0.05451 0.09202 0.12755 0.14995 0.15861 0.15957 0.15976 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16017 0.16037 0.16086 0.16365 0.16552 0.19406 0.20733 0.21996 0.22000 0.22000 0.22008 0.22012 0.22272 0.22849 0.23014 0.23495 0.23550 0.23935 0.24342 0.24369 0.24756 0.24987 0.25046 0.25452 0.25779 0.26529 0.28254 0.28680 0.30510 0.33121 0.33844 0.34080 0.34362 0.34468 0.34508 0.34522 0.34532 0.34532 0.34537 0.34539 0.34540 0.34544 0.34547 0.34556 0.34573 0.34602 0.34646 0.34785 0.34982 0.36457 0.37125 0.37212 0.37222 0.37231 0.37235 0.39769 0.41824 0.41859 0.41955 0.42016 0.42150 0.42598 0.44360 0.45506 0.45641 0.45808 0.45855 0.45884 0.45969 0.46497 0.46522 0.46759 0.46812 0.46906 0.48684 0.52604 0.53127 0.57014 0.66127 0.76759 -1.79839393e-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 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.49124 2.45366 2.78263 2.69537 2.75095 2.47189 2.80869 2.72794 2.60218 2.65208 2.65416 2.63085 2.06343 2.63050 2.06524 2.63625 2.06354 2.63634 2.06351 2.06404 2.79949 2.58314 2.65264 2.64990 2.62627 2.06464 2.62869 2.06433 2.64822 2.06591 2.64583 2.06588 2.84974 2.65648 2.65617 2.62819 2.06329 2.62567 2.06193 2.63743 2.06295 2.63910 2.06317 2.06422 2.06490 2.06212 2.08103 2.08114 2.89143 1.84408 2.08106 2.07980 2.08104 2.33033 2.03868 2.14128 2.10046 2.18377 2.07264 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2.06193 2.63743 2.06295 2.63910 2.06317 2.06422 2.06490 2.06212 2.08103 2.08114 2.89145 1.84408 2.08106 2.07980 2.08104 2.33033 2.03869 2.14129 2.10043 2.18377 2.07263 2.02477 2.02315 2.07185 2.18501 2.11934 2.08734 2.07641 2.10135 2.09783 2.08360 2.10226 2.09611 2.08447 2.09769 2.08822 2.09725 2.09641 2.08878 2.09799 2.09211 2.09580 2.09527 2.07711 2.08583 2.11817 2.10216 2.11103 2.06944 2.10314 2.09901 2.08086 2.10331 2.09768 2.08197 2.11485 2.08239 2.08593 2.11479 2.08244 2.08595 2.06077 2.11052 2.11094 2.10647 2.09283 2.08338 2.09683 2.10403 2.08195 2.09829 2.08309 2.10166 2.09542 2.09001 2.09774 2.09476 2.09166 2.09676 2.09767 2.09245 2.09307 2.27869 1.99314 2.01087 2.19505 2.03158 2.05530 1.90724 1.90735 1.96018 1.86688 1.91001 1.90983 1.91716 1.93856 1.93371 1.93897 1.88470 1.88117 1.88452 -2.86853 0.35282 0.45898 -2.75381 2.83780 -0.26944 -0.38158 2.79438 -0.54252 2.65425 2.68156 -0.40485 2.53122 -0.67854 -0.54092 2.53251 0.03380 3.11060 -2.45737 0.69960 0.60318 -2.52304 -2.80577 0.30025 0.42282 -2.75435 -3.09449 -0.00876 -0.04212 3.04362 -3.12265 0.04976 0.00366 -3.10711 3.11063 -0.00259 -0.01597 -3.12920 0.00823 -3.12661 3.11925 -0.01559 0.01641 -3.12385 3.12982 -0.01044 -0.00793 3.13793 3.12687 -0.01046 -0.00436 3.13297 3.13589 -0.00996 -0.70241 2.47547 2.50866 -0.59665 0.05073 -3.05500 3.12250 0.01678 -3.09576 0.02567 0.01040 3.13183 3.10385 -0.06066 -0.00212 3.11655 -0.00972 3.12766 -3.13136 0.00602 -0.00708 3.13099 -3.12596 0.01211 0.00054 -3.09429 -3.13683 0.05152 0.00783 3.10266 -3.13023 -0.03540 -2.63030 -0.59291 1.52990 0.55940 2.59678 -1.56358 -3.10840 0.00374 -0.00099 3.11115 3.11342 -0.04585 0.00573 3.12965 -0.00431 3.13091 -3.11682 0.01840 -0.00517 3.13156 -3.12890 0.00783 0.00491 -3.13722 -3.13028 0.01077 -0.00016 -3.14121 -3.13688 0.00526 1.04721 -3.14128 -1.04654 -1.07418 1.02051 3.11525 -3.11457 -1.01987 1.07487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000811 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.995415e-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 R53 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 45 47 47 47 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 47 46 48 49 50 1.3183 1.2984 1.4725 1.4263 1.4557 1.3081 1.4863 1.4436 1.377 1.4034 1.4045 1.3922 1.0919 1.392 1.0929 1.395 1.092 1.3951 1.092 1.0922 1.4814 1.3669 1.4037 1.4023 1.3898 1.0926 1.391 1.0924 1.4014 1.0932 1.4001 1.0932 1.508 1.4057 1.4056 1.3908 1.0918 1.3894 1.0911 1.3957 1.0917 1.3966 1.0918 1.0923 1.0927 1.0912 1.1012 1.1013 1.5301 0.9758 1.1012 1.1006 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 3 42 42 42 48 48 49 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 45 47 47 47 47 47 47 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 47 44 47 47 46 48 49 50 49 50 50 133.5182 116.8078 122.6862 120.3473 125.1207 118.7535 116.0101 115.9173 118.7098 125.1912 121.4306 119.5945 118.9692 120.3985 120.1969 119.3813 120.4507 120.0983 119.4313 120.189 119.6463 120.1635 120.1153 119.6783 120.2063 119.8691 120.0802 120.0502 119.0083 119.5114 121.3616 120.4448 120.9527 118.5708 120.5008 120.2648 119.2245 120.5101 120.1881 119.289 121.1721 119.3123 119.5151 121.1688 119.3154 119.5156 118.0735 120.9233 120.9479 120.6914 119.9106 119.369 120.1396 120.5515 119.2877 120.2232 119.3522 120.4168 120.0584 119.7488 120.1918 120.0208 119.8435 120.1351 120.1876 119.8884 119.9239 130.5582 114.1985 115.2154 125.7679 116.4008 117.7597 109.2774 109.2831 112.3108 106.963 109.4357 109.4252 109.845 111.0718 110.7937 111.096 107.9847 107.7822 107.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 3 2 2 1 1 40 40 1 1 27 27 1 1 45 45 1 16 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 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 45 45 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 47 47 47 47 47 47 47 47 27 40 16 45 28 29 28 29 4 41 4 41 17 38 17 38 46 46 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 47 43 44 47 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 48 49 50 48 49 50 48 49 -164.3506 20.2192 26.2922 -157.7841 162.5905 -15.4389 -21.8662 160.1044 -31.0861 152.0747 153.6406 -23.1987 145.0321 -38.8728 -30.9916 145.1035 1.9342 178.2248 -140.7971 40.0813 34.5606 -144.5611 -160.7527 17.2066 24.2303 -157.8104 -177.3044 -0.5037 -2.4148 174.3859 -178.9148 2.8508 0.2123 -178.0222 178.2259 -0.1479 -0.9175 -179.2913 0.4705 -179.1421 178.7193 -0.8933 0.9409 -178.9829 179.3255 -0.5983 -0.455 179.7903 179.1556 -0.5991 -0.2492 179.5055 179.6742 -0.5711 -40.2504 141.8276 143.7294 -34.1926 2.9014 -175.0411 178.902 0.9594 -177.3759 1.4685 0.5949 179.4394 177.8394 -3.4722 -0.1207 178.5677 -0.5568 179.2007 -179.4132 0.3443 -0.4051 179.393 -179.1052 0.6929 0.032 -177.2903 -179.725 2.9527 0.4476 177.7692 -179.3501 -2.0285 -150.7142 -33.9821 87.6472 32.0407 148.7728 -89.5979 -178.0969 0.2149 -0.057 178.2548 178.3846 -2.6279 0.3291 179.3166 -0.2468 179.3879 -178.5799 1.0548 -0.2964 179.4254 -179.273 0.4487 0.282 -179.75 -179.3511 0.617 -0.0096 -179.9777 -179.7306 0.3014 60.0019 -179.981 -59.9611 -61.5463 58.4708 178.4907 -178.45 -58.4329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28429999999975 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H C H H H -0.152364 0.089786 0.257059 0.047291 0.014800 -0.050759 -0.049533 -0.033751 0.049192 -0.033153 0.050793 -0.021552 0.053747 0.054409 0.056913 -0.030702 0.045738 -0.056364 -0.047403 -0.040918 0.051069 -0.040763 0.047412 -0.086217 0.041534 0.043188 0.012478 -0.033402 -0.027717 -0.033178 0.056347 -0.032593 0.043218 -0.008211 0.056836 0.057589 0.061773 0.032001 0.094503 -0.043992 0.087692 0.038161 0.042045 0.033302 -0.035344 0.264545 -0.038420 0.036017 0.044728 0.032171 1.00000 -10.37826 -10.36550 -10.35393 -10.33977 -10.33821 -10.33592 -10.33225 -10.32939 -10.32701 -10.32564 -10.32549 -10.32257 -10.32251 -10.32243 -10.32189 -10.32139 -10.32042 -10.31878 -10.31866 -10.31290 -10.31282 -10.30237 -10.29225 -1.24208 -1.09662 -0.99613 -0.98592 -0.97921 -0.95517 -0.94125 -0.90347 -0.87856 -0.86469 -0.85957 -0.85625 -0.85450 -0.83119 -0.82318 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2.31512 2.32369 2.33296 2.34341 2.35396 2.35741 2.35991 2.36788 2.37106 2.37440 2.38297 2.39424 2.39669 2.39935 2.40875 2.41623 2.42106 2.42578 2.44184 2.45241 2.46727 2.47922 2.48737 2.50273 2.51215 2.52491 2.55563 2.57306 2.57547 2.60518 2.60691 2.62198 2.63250 2.65231 2.65592 2.66916 2.68440 2.68814 2.68947 2.69624 2.70363 2.70672 2.71567 2.72472 2.73108 2.74448 2.76444 2.80165 2.80569 2.80734 2.81126 2.81359 2.82664 2.83988 2.85340 2.86670 2.87689 2.92584 2.93078 2.94318 2.94890 2.95046 2.95085 2.95752 2.95824 2.96926 2.99141 3.04205 3.05008 3.06413 3.07696 3.09300 3.10542 3.12819 3.13376 3.14648 3.16687 3.20108 3.21707 3.22070 3.29021 3.33496 3.35852 3.37079 3.42429 3.48795 3.61470 3.67654 3.71024 3.72651 3.83399 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H C H H H -0.103777 0.129413 0.188722 0.085609 0.012913 -0.045700 -0.045616 -0.032892 0.052261 -0.033662 0.055300 -0.016827 0.055521 0.056077 0.058981 0.000334 0.031842 -0.031750 -0.042524 -0.051313 0.047221 -0.048060 0.047256 -0.068215 0.040114 0.039530 0.012560 -0.031446 -0.018671 -0.033363 0.058933 -0.029402 0.047072 -0.001854 0.058505 0.059146 0.064255 0.009492 0.090496 -0.052549 0.091448 0.009090 0.046027 0.046808 -0.129532 0.251418 -0.066972 0.041397 0.054837 0.041549 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7521 1.3043 -1.1790 1.9123 -124.6431 -118.4600 -125.9007 11.8748 25.8233 -13.2747 -1.6419 4.5413 -2.8994 11.8748 25.8233 -13.2747 -138.9330 -79.4308 -114.6102 -144.7772 26.3739 -5.6673 -153.7569 -40.0307 -14.6600 12.8840 -8258.8854 -4402.2773 -4567.5854 -1107.3609 -1713.1087 -1308.3147 337.7783 -1696.3907 357.4640 -2186.9333 -2022.9312 -1511.0858 239.7894 -732.1571 -588.5548 0 -1132.660935 6.025E-9 3.089E-6 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342.28429999999975 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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 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;47;1;45;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;43;44;46;48;49;50/rA:50nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0C0H0H0O0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5001,1.7006,-.718;-1.2048,.6918,-1.1911;.4066,1.8024,.2058;-.5082,-1.0757,.4267;-.8455,-2.3803,1.0538;-1.5536,-3.3682,.3521;-.4665,-2.6297,2.383;-1.8778,-4.574,.968;-1.8301,-3.2086,-.6921;-.8053,-3.8307,2.9998;.0753,-1.8688,2.9503;-1.5092,-4.8062,2.2932;-2.4167,-5.3396,.4061;-.5186,-4.0045,4.039;-1.7674,-5.7515,2.7757;1.2878,.7268,.6365;2.6754,1.053,1.0402;3.4202,2.0024,.3231;3.2879,.393,2.1152;4.7399,2.2699,.6671;2.9733,2.5265,-.5251;4.6062,.6745,2.4582;2.7255,-.3337,2.7059;5.3574,1.6126,1.7397;5.306,3.0036,.0871;5.0612,.1557,3.306;-1.8837,.9029,-2.4806;-2.3442,-.1894,-3.2362;-2.0393,2.2052,-2.9859;-2.9485,.0209,-4.4711;-2.2078,-1.2108,-2.8754;-2.6489,2.4093,-4.2176;-1.6919,3.0536,-2.3941;-3.1041,1.3184,-4.9613;-3.2947,-.8325,-5.0571;-2.775,3.4242,-4.5999;-3.5828,1.4807,-5.9296;.7981,-.5454,.7372;1.4945,-1.2813,1.1466;-1.3989,-.52,-.4643;-2.3159,-1.0719,-.6773;6.7697,1.9506,2.1463;7.2439,1.0601,2.5878;7.3529,2.2141,1.25;.6159,2.9706,.756;-.0026,3.6275,.3841;6.8251,3.1062,3.1475;6.2722,2.8599,4.0675;7.8655,3.3319,3.4265;6.3812,4.0202,2.7228; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 45 47 47 47 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 47 46 48 49 50 1.3183 1.2984 1.4725 1.4263 1.4557 1.3081 1.4863 1.4436 1.377 1.4034 1.4045 1.3922 1.0919 1.392 1.0929 1.395 1.092 1.3951 1.092 1.0922 1.4814 1.3669 1.4037 1.4023 1.3898 1.0926 1.391 1.0924 1.4014 1.0932 1.4001 1.0932 1.508 1.4057 1.4056 1.3908 1.0918 1.3894 1.0911 1.3957 1.0917 1.3966 1.0918 1.0923 1.0927 1.0912 1.1012 1.1013 1.5301 0.9758 1.1012 1.1006 1.1012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 3 42 42 42 48 48 49 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 45 47 47 47 47 47 47 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 47 44 47 47 46 48 49 50 49 50 50 133.5182 116.8078 122.6862 120.3473 125.1207 118.7535 116.0101 115.9173 118.7098 125.1912 121.4306 119.5945 118.9692 120.3985 120.1969 119.3813 120.4507 120.0983 119.4313 120.189 119.6463 120.1635 120.1153 119.6783 120.2063 119.8691 120.0802 120.0502 119.0083 119.5114 121.3616 120.4448 120.9527 118.5708 120.5008 120.2648 119.2245 120.5101 120.1881 119.289 121.1721 119.3123 119.5151 121.1688 119.3154 119.5156 118.0735 120.9233 120.9479 120.6914 119.9106 119.369 120.1396 120.5515 119.2877 120.2232 119.3522 120.4168 120.0584 119.7488 120.1918 120.0208 119.8435 120.1351 120.1876 119.8884 119.9239 130.5582 114.1985 115.2154 125.7679 116.4008 117.7597 109.2774 109.2831 112.3108 106.963 109.4357 109.4252 109.845 111.0718 110.7937 111.096 107.9847 107.7822 107.9743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 3 2 2 1 1 40 40 1 1 27 27 1 1 45 45 1 16 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 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 45 45 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 47 47 47 47 47 47 47 47 47 27 40 16 45 28 29 28 29 4 41 4 41 17 38 17 38 46 46 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 47 43 44 47 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 48 49 50 48 49 50 48 49 50 -164.3506 20.2192 26.2922 -157.7841 162.5905 -15.4389 -21.8662 160.1044 -31.0861 152.0747 153.6406 -23.1987 145.0321 -38.8728 -30.9916 145.1035 1.9342 178.2248 -140.7971 40.0813 34.5606 -144.5611 -160.7527 17.2066 24.2303 -157.8104 -177.3044 -0.5037 -2.4148 174.3859 -178.9148 2.8508 0.2123 -178.0222 178.2259 -0.1479 -0.9175 -179.2913 0.4705 -179.1421 178.7193 -0.8933 0.9409 -178.9829 179.3255 -0.5983 -0.455 179.7903 179.1556 -0.5991 -0.2492 179.5055 179.6742 -0.5711 -40.2504 141.8276 143.7294 -34.1926 2.9014 -175.0411 178.902 0.9594 -177.3759 1.4685 0.5949 179.4394 177.8394 -3.4722 -0.1207 178.5677 -0.5568 179.2007 -179.4132 0.3443 -0.4051 179.393 -179.1052 0.6929 0.032 -177.2903 -179.725 2.9527 0.4476 177.7692 -179.3501 -2.0285 -150.7142 -33.9821 87.6472 32.0407 148.7728 -89.5979 -178.0969 0.2149 -0.057 178.2548 178.3846 -2.6279 0.3291 179.3166 -0.2468 179.3879 -178.5799 1.0548 -0.2964 179.4254 -179.273 0.4487 0.282 -179.75 -179.3511 0.617 -0.0096 -179.9777 -179.7306 0.3014 60.0019 -179.981 -59.9611 -61.5463 58.4708 178.4907 -178.45 -58.4329 61.587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00302 0.00491 0.00598 0.00923 0.00999 0.01172 0.01307 0.01396 0.01545 0.01599 0.01687 0.01748 0.01799 0.01815 0.01893 0.01902 0.01913 0.02059 0.02149 0.02212 0.02286 0.02324 0.02332 0.02396 0.02423 0.02459 0.02563 0.02638 0.02676 0.02695 0.02750 0.02849 0.02880 0.02898 0.02931 0.02936 0.02995 0.03021 0.03041 0.03046 0.03623 0.04223 0.04263 0.04446 0.04530 0.04723 0.07764 0.10816 0.10844 0.11027 0.11152 0.11389 0.11460 0.11566 0.11688 0.11832 0.11938 0.11971 0.12076 0.12155 0.12221 0.12595 0.12685 0.12766 0.12956 0.13495 0.13640 0.15801 0.16251 0.16880 0.17627 0.17988 0.18583 0.18720 0.18951 0.19085 0.19236 0.19240 0.19323 0.19585 0.19857 0.19959 0.20147 0.20202 0.20388 0.21185 0.25339 0.26141 0.27159 0.28411 0.30194 0.30380 0.30485 0.31010 0.32407 0.33080 0.33758 0.33953 0.34252 0.34262 0.34370 0.34471 0.34626 0.36143 0.36293 0.36329 0.36396 0.36471 0.36506 0.36548 0.36566 0.36614 0.36696 0.36719 0.36786 0.36810 0.37073 0.37306 0.37378 0.38393 0.40013 0.41072 0.43364 0.43497 0.43882 0.44055 0.44315 0.45040 0.48214 0.48573 0.48719 0.48757 0.48873 0.48973 0.49111 0.51188 0.52457 0.52722 0.52794 0.53225 0.53860 0.59081 0.68057 Angle between quadratic step and forces= 71.04 degrees. 1 2 0.00015065 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 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.49124 2.45366 2.78263 2.69537 2.75095 2.47189 2.80869 2.72794 2.60218 2.65208 2.65416 2.63085 2.06343 2.63050 2.06524 2.63625 2.06354 2.63634 2.06351 2.06404 2.79949 2.58314 2.65264 2.64990 2.62627 2.06464 2.62869 2.06433 2.64822 2.06591 2.64583 2.06588 2.84974 2.65648 2.65617 2.62819 2.06329 2.62567 2.06193 2.63743 2.06295 2.63910 2.06317 2.06422 2.06490 2.06212 2.08103 2.08114 2.89143 1.84408 2.08106 2.07980 2.08104 2.33033 2.03868 2.14128 2.10046 2.18377 2.07264 2.02476 2.02314 2.07188 2.18500 2.11936 2.08732 2.07640 2.10135 2.09783 2.08360 2.10226 2.09611 2.08447 2.09769 2.08822 2.09725 2.09641 2.08878 2.09800 2.09211 2.09580 2.09527 2.07709 2.08587 2.11816 2.10216 2.11102 2.06945 2.10314 2.09902 2.08086 2.10330 2.09768 2.08199 2.11485 2.08239 2.08593 2.11479 2.08245 2.08594 2.06077 2.11051 2.11094 2.10646 2.09284 2.08338 2.09683 2.10402 2.08196 2.09829 2.08309 2.10167 2.09542 2.09001 2.09774 2.09476 2.09166 2.09675 2.09767 2.09245 2.09307 2.27867 1.99314 2.01089 2.19506 2.03158 2.05529 1.90725 1.90735 1.96019 1.86686 1.91001 1.90983 1.91716 1.93857 1.93371 1.93899 1.88469 1.88115 1.88451 -2.86846 0.35289 0.45889 -2.75385 2.83774 -0.26946 -0.38164 2.79435 -0.54255 2.65420 2.68153 -0.40489 2.53129 -0.67846 -0.54091 2.53253 0.03376 3.11061 -2.45737 0.69955 0.60320 -2.52307 -2.80566 0.30031 0.42290 -2.75431 -3.09454 -0.00879 -0.04215 3.04361 -3.12265 0.04976 0.00370 -3.10707 3.11063 -0.00258 -0.01601 -3.12922 0.00821 -3.12662 3.11924 -0.01559 0.01642 -3.12384 3.12982 -0.01044 -0.00794 3.13793 3.12685 -0.01046 -0.00435 3.13296 3.13591 -0.00997 -0.70250 2.47536 2.50855 -0.59677 0.05064 -3.05504 3.12243 0.01674 -3.09579 0.02563 0.01038 3.13181 3.10388 -0.06060 -0.00211 3.11659 -0.00972 3.12764 -3.13135 0.00601 -0.00707 3.13100 -3.12597 0.01209 0.00056 -3.09430 -3.13679 0.05153 0.00781 3.10266 -3.13025 -0.03540 -2.63046 -0.59310 1.52973 0.55922 2.59658 -1.56378 -3.10838 0.00375 -0.00099 3.11113 3.11340 -0.04587 0.00574 3.12966 -0.00431 3.13091 -3.11681 0.01841 -0.00517 3.13156 -3.12890 0.00783 0.00492 -3.13723 -3.13027 0.01077 -0.00017 -3.14120 -3.13689 0.00526 1.04723 -3.14126 -1.04652 -1.07419 1.02051 3.11525 -3.11454 -1.01985 1.07490 -0.00001 -0.00001 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 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0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00012 -0.00011 0.00008 0.00005 0.00005 0.00003 0.00004 0.00002 0.00007 0.00008 0.00008 0.00009 -0.00007 -0.00008 -0.00003 -0.00004 0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00001 -0.00018 -0.00011 -0.00016 -0.00009 0.00006 0.00005 0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00013 0.00016 0.00015 0.00017 0.00014 0.00007 0.00013 0.00006 0.00005 0.00006 0.00003 0.00003 -0.00004 -0.00007 -0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00012 0.00015 0.00013 0.00014 0.00017 0.00015 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 2.49122 2.45365 2.78265 2.69536 2.75095 2.47188 2.80870 2.72792 2.60218 2.65207 2.65416 2.63085 2.06343 2.63050 2.06524 2.63625 2.06354 2.63634 2.06351 2.06404 2.79947 2.58316 2.65264 2.64990 2.62627 2.06464 2.62868 2.06433 2.64822 2.06591 2.64583 2.06588 2.84974 2.65647 2.65617 2.62820 2.06329 2.62567 2.06193 2.63743 2.06295 2.63910 2.06317 2.06422 2.06490 2.06212 2.08103 2.08114 2.89145 1.84408 2.08106 2.07980 2.08104 2.33034 2.03868 2.14129 2.10044 2.18378 2.07263 2.02475 2.02315 2.07185 2.18501 2.11934 2.08734 2.07641 2.10135 2.09783 2.08360 2.10226 2.09611 2.08447 2.09769 2.08822 2.09725 2.09641 2.08878 2.09799 2.09211 2.09580 2.09527 2.07711 2.08583 2.11817 2.10216 2.11104 2.06944 2.10314 2.09902 2.08085 2.10331 2.09768 2.08197 2.11486 2.08239 2.08593 2.11480 2.08244 2.08595 2.06076 2.11052 2.11093 2.10648 2.09283 2.08338 2.09683 2.10404 2.08195 2.09830 2.08309 2.10166 2.09542 2.09000 2.09774 2.09476 2.09166 2.09676 2.09766 2.09245 2.09307 2.27870 1.99313 2.01087 2.19507 2.03158 2.05529 1.90725 1.90736 1.96018 1.86687 1.91001 1.90982 1.91716 1.93856 1.93371 1.93898 1.88470 1.88117 1.88452 -2.86858 0.35278 0.45897 -2.75381 2.83779 -0.26943 -0.38159 2.79437 -0.54248 2.65429 2.68161 -0.40480 2.53122 -0.67853 -0.54093 2.53250 0.03377 3.11058 -2.45736 0.69957 0.60319 -2.52306 -2.80584 0.30020 0.42273 -2.75441 -3.09448 -0.00874 -0.04210 3.04364 -3.12266 0.04975 0.00368 -3.10709 3.11064 -0.00259 -0.01599 -3.12922 0.00822 -3.12661 3.11924 -0.01559 0.01641 -3.12385 3.12983 -0.01043 -0.00794 3.13793 3.12686 -0.01046 -0.00435 3.13297 3.13590 -0.00996 -0.70237 2.47551 2.50870 -0.59661 0.05078 -3.05497 3.12256 0.01681 -3.09575 0.02569 0.01041 3.13184 3.10384 -0.06067 -0.00213 3.11655 -0.00973 3.12765 -3.13137 0.00601 -0.00708 3.13099 -3.12595 0.01211 0.00054 -3.09430 -3.13683 0.05152 0.00784 3.10266 -3.13023 -0.03540 -2.63034 -0.59295 1.52987 0.55936 2.59674 -1.56363 -3.10840 0.00374 -0.00099 3.11115 3.11341 -0.04585 0.00574 3.12966 -0.00431 3.13091 -3.11681 0.01841 -0.00517 3.13156 -3.12890 0.00783 0.00492 -3.13723 -3.13028 0.01077 -0.00016 -3.14121 -3.13688 0.00526 1.04721 -3.14128 -1.04654 -1.07419 1.02050 3.11524 -3.11457 -1.01987 1.07487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000679 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.446035e-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 R53 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 45 47 47 47 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 47 46 48 49 50 1.3183 1.2984 1.4725 1.4263 1.4557 1.3081 1.4863 1.4436 1.377 1.4034 1.4045 1.3922 1.0919 1.392 1.0929 1.395 1.092 1.3951 1.092 1.0922 1.4814 1.3669 1.4037 1.4023 1.3898 1.0926 1.391 1.0924 1.4014 1.0932 1.4001 1.0932 1.508 1.4057 1.4056 1.3908 1.0918 1.3894 1.0911 1.3957 1.0917 1.3966 1.0918 1.0923 1.0927 1.0912 1.1012 1.1013 1.5301 0.9758 1.1012 1.1006 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 3 42 42 42 48 48 49 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 45 47 47 47 47 47 47 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 47 44 47 47 46 48 49 50 49 50 50 133.5182 116.8078 122.6862 120.3473 125.1207 118.7535 116.0101 115.9173 118.7098 125.1912 121.4306 119.5945 118.9692 120.3985 120.1969 119.3813 120.4507 120.0983 119.4313 120.189 119.6463 120.1635 120.1153 119.6783 120.2063 119.8691 120.0802 120.0502 119.0083 119.5114 121.3616 120.4448 120.9527 118.5708 120.5008 120.2648 119.2245 120.5101 120.1881 119.289 121.1721 119.3123 119.5151 121.1688 119.3154 119.5156 118.0735 120.9233 120.9479 120.6914 119.9106 119.369 120.1396 120.5515 119.2877 120.2232 119.3522 120.4168 120.0584 119.7488 120.1918 120.0208 119.8435 120.1351 120.1876 119.8884 119.9239 130.5582 114.1985 115.2154 125.7679 116.4008 117.7597 109.2774 109.2831 112.3108 106.963 109.4357 109.4252 109.845 111.0718 110.7937 111.096 107.9847 107.7822 107.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 3 2 2 1 1 40 40 1 1 27 27 1 1 45 45 1 16 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 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 45 45 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 47 47 47 47 47 47 47 47 27 40 16 45 28 29 28 29 4 41 4 41 17 38 17 38 46 46 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 47 43 44 47 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 48 49 50 48 49 50 48 49 -164.3506 20.2192 26.2922 -157.7841 162.5905 -15.4389 -21.8662 160.1044 -31.0861 152.0747 153.6406 -23.1987 145.0321 -38.8728 -30.9916 145.1035 1.9342 178.2248 -140.7971 40.0813 34.5606 -144.5611 -160.7527 17.2066 24.2303 -157.8104 -177.3044 -0.5037 -2.4148 174.3859 -178.9148 2.8508 0.2123 -178.0222 178.2259 -0.1479 -0.9175 -179.2913 0.4705 -179.1421 178.7193 -0.8933 0.9409 -178.9829 179.3255 -0.5983 -0.455 179.7903 179.1556 -0.5991 -0.2492 179.5055 179.6742 -0.5711 -40.2504 141.8276 143.7294 -34.1926 2.9014 -175.0411 178.902 0.9594 -177.3759 1.4685 0.5949 179.4394 177.8394 -3.4722 -0.1207 178.5677 -0.5568 179.2007 -179.4132 0.3443 -0.4051 179.393 -179.1052 0.6929 0.032 -177.2903 -179.725 2.9527 0.4476 177.7692 -179.3501 -2.0285 -150.7142 -33.9821 87.6472 32.0407 148.7728 -89.5979 -178.0969 0.2149 -0.057 178.2548 178.3846 -2.6279 0.3291 179.3166 -0.2468 179.3879 -178.5799 1.0548 -0.2964 179.4254 -179.273 0.4487 0.282 -179.75 -179.3511 0.617 -0.0096 -179.9777 -179.7306 0.3014 60.0019 -179.981 -59.9611 -61.5463 58.4708 178.4907 -178.45 -58.4329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 50 50 50 1.00e+00 60 F 0.000000 1.318306 0.000000 1.298420 2.404402 0.000000 3.003021 2.495313 3.028041 0.000000 4.462312 3.821830 4.447698 1.486294 0.000000 5.286546 4.357398 5.531631 2.520734 1.403418 0.000000 5.326201 4.934702 5.014549 2.498727 1.404521 2.419019 0.000000 6.641559 5.730853 6.815969 3.795625 2.425918 1.392186 2.788289 0.000000 5.086210 3.981618 5.560496 2.747446 2.168735 1.091922 3.413304 2.149910 0.000000 6.671572 6.178641 6.403648 3.781385 2.427348 2.789919 1.392002 2.414734 3.881581 0.000000 5.150554 5.034533 4.595629 2.708902 2.169466 3.413548 1.092877 3.881070 4.323527 2.151071 0.000000 7.240444 6.516224 7.190366 4.289833 2.803858 2.416108 2.415096 1.395044 3.401058 1.395091 3.401629 0.000000 7.382535 6.355965 7.682468 4.671667 3.412613 2.152801 3.880178 1.091977 2.468091 3.405989 4.972994 2.160889 0.000000 7.428169 7.062569 7.019257 4.650453 3.414137 3.881849 2.152965 3.406285 4.973541 1.091962 2.469705 2.161374 4.310817 0.000000 8.327370 7.587330 8.269940 5.382045 3.896101 3.405758 3.404775 2.160223 4.300613 2.159946 4.301373 1.092243 2.491194 2.491442 0.000000 2.445382 3.091047 1.455739 2.553140 3.792010 4.992341 4.170541 6.182961 5.193637 5.544060 3.682493 6.417309 7.111866 6.101254 7.475192 0.000000 3.687071 4.490514 2.530890 3.878470 4.917772 6.156662 5.023569 7.238736 6.439026 6.309153 4.352661 7.308266 8.197418 6.691264 8.309716 1.481427 0.000000 4.067405 5.039919 3.022527 4.991736 6.159433 7.320039 6.387926 8.469566 7.466642 7.684055 5.751242 8.633516 9.379919 8.087387 9.646236 2.504484 1.403715 0.000000 4.907712 5.586092 3.732850 4.406529 5.089433 6.379189 4.827303 7.257437 6.858936 5.947743 4.016627 7.076330 8.265961 6.126035 7.984132 2.509557 1.402267 2.412365 0.000000 5.449781 6.425115 4.382788 6.228360 7.278086 8.455467 7.352270 9.524839 8.661729 8.567814 6.640762 9.579459 10.449427 8.853806 10.541997 3.781354 2.425315 1.389764 2.779954 0.000000 3.575495 4.611522 2.765280 5.099226 6.415046 7.483946 6.846514 8.728033 7.482745 8.192434 6.308338 9.044536 9.581001 8.699335 10.094263 2.725640 2.170255 1.092561 3.409072 2.146579 0.000000 6.100451 6.861846 4.897173 5.774672 6.405138 7.663037 6.054377 8.474078 8.150370 7.062225 5.219165 8.213632 9.471188 7.117361 9.056384 3.785848 2.425275 2.780017 1.391041 2.402269 3.872427 0.000000 5.125086 5.628993 4.023840 4.025155 4.435117 5.749685 3.945148 6.495425 6.369032 4.978114 3.072376 6.172990 7.535990 5.077023 7.038706 2.733856 2.168000 3.408557 1.092398 3.872136 4.322233 2.148283 0.000000 6.352820 7.245628 5.186465 6.584451 7.408736 8.631023 7.233767 9.550729 8.989798 8.318377 6.440918 9.415752 10.514210 8.447837 10.298804 4.308442 2.827631 2.431353 2.431321 1.401376 3.412935 1.400112 3.412988 0.000000 6.004748 7.026263 5.045916 7.110560 8.231758 9.366091 8.386042 10.478645 9.493258 9.619702 7.700499 10.597457 11.373302 9.932626 11.572073 4.650938 3.410753 2.148079 3.873136 1.093232 2.458408 3.396450 4.965358 2.160678 0.000000 7.036201 7.731376 5.830005 6.389418 6.811275 8.055980 6.258231 8.717011 8.648304 7.099380 5.392972 8.295556 9.722568 6.998533 9.044701 4.657330 3.410479 3.873164 2.149242 3.396625 4.965613 1.093215 2.460741 2.159534 4.304844 0.000000 2.378481 1.472505 3.642942 3.776120 4.934445 5.135694 6.175893 6.472096 4.483958 7.321441 6.404259 7.451374 6.898264 8.273486 8.480681 4.450384 5.762234 6.099219 6.937265 7.459754 5.481825 8.158545 7.047950 8.411128 7.918169 9.070535 0.000000 3.648830 2.501495 4.835447 4.192100 5.044838 4.858641 6.407541 6.092383 3.981554 7.383413 6.851868 7.251697 6.308485 8.415266 8.210507 5.387886 6.710239 7.120445 7.790793 8.453864 6.557585 9.026649 7.812291 9.344554 8.931121 9.887373 1.405747 0.000000 2.786892 2.491601 4.041173 4.975381 6.226634 6.514705 7.394228 7.849594 5.883443 8.589681 7.503832 8.792613 8.280884 9.498524 9.827429 5.135876 6.305924 6.387161 7.594941 7.700968 5.593268 8.725981 7.845120 8.797292 8.002088 9.705945 1.405585 2.426908 0.000000 4.785515 3.774793 6.025222 5.580879 6.380645 6.057689 7.756584 7.200176 5.095273 8.674196 8.233590 8.433786 7.266740 9.722641 9.339756 6.673266 7.941485 8.214036 9.077946 9.516806 7.544289 10.272052 9.155848 10.492581 9.889891 11.164989 2.423577 1.390780 2.793503 0.000000 4.005830 2.731854 5.040665 3.716307 4.319945 3.936913 5.718046 5.117699 2.983409 6.583922 6.291642 6.334774 5.278162 7.646345 7.262637 5.320477 6.655983 7.227000 7.594737 8.540188 6.806997 8.856190 7.500531 9.300661 9.110152 9.639291 2.174541 1.091845 3.421991 2.147579 0.000000 4.167355 3.767679 5.410262 6.188545 7.347155 7.447318 8.586200 8.732195 6.682916 9.717374 8.780851 9.785409 9.026597 10.669927 10.783415 6.472389 7.604755 7.590612 8.911521 8.858546 6.727402 10.010607 9.183917 10.011236 9.064454 11.005916 2.423295 2.794528 1.389442 2.420418 3.886095 0.000000 2.461719 2.694877 3.567665 5.138954 6.490849 6.985701 7.524708 8.337683 6.490820 8.790475 7.477648 9.153157 8.877636 9.621726 10.210819 4.845338 5.905042 5.883964 7.225651 7.166050 5.053231 8.298793 7.549650 8.297984 7.424895 9.300176 2.160962 3.413429 1.091125 3.884555 4.322364 2.157828 0.000000 4.993188 4.267836 6.265592 6.442122 7.413672 7.252639 8.745436 8.448632 6.351618 9.755795 9.102769 9.627164 8.579668 10.771388 10.565514 7.139644 8.336081 8.423681 9.580678 9.701107 7.620627 10.719662 9.772396 10.797482 9.952665 11.677854 2.795699 2.413846 2.412999 1.395668 3.398706 1.396554 3.405232 0.000000 5.749274 4.651639 6.952752 6.155999 6.762925 6.222632 8.159894 7.232368 5.181164 8.949808 8.749299 8.544321 7.136624 10.025313 9.374476 7.473217 8.739247 9.059449 9.811918 10.341491 8.432700 11.007965 9.836501 11.270925 10.730864 11.863405 3.411918 2.152376 3.885131 1.091666 2.466653 3.410510 4.976201 2.161493 0.000000 4.818194 4.642379 5.987265 7.117198 8.329434 8.494203 9.525733 9.786551 7.756176 10.689620 9.651223 10.810051 10.099181 11.614977 11.815557 7.155631 8.193899 8.039745 9.541432 9.249157 7.103046 10.576348 9.887006 10.469381 9.351340 11.601431 3.412204 3.886294 2.152284 3.410113 4.977864 1.091783 2.485189 2.161784 4.312656 0.000000 6.059055 5.360149 7.325441 7.509424 8.436105 8.190844 9.782951 9.334990 7.245230 10.754479 10.171256 10.556509 9.381774 11.783447 11.462178 8.210116 9.376893 9.402684 10.635215 10.649249 8.560690 11.750092 10.847104 11.779748 10.841184 12.718958 3.888036 3.402590 3.401947 2.158817 4.296869 2.159992 4.306934 1.092338 2.489011 2.489592 0.000000 2.974498 3.043123 2.438884 1.443564 2.483643 3.694141 2.941394 4.841767 4.005316 4.299184 2.677996 5.089094 5.781808 4.959931 6.151443 1.366941 2.484141 3.679464 2.996375 4.844433 3.970077 4.353362 2.763263 5.142848 5.774009 5.026393 4.432109 5.078273 5.429367 6.440798 4.746468 6.720328 5.381243 7.153567 7.099829 7.550482 8.230670 0.000000 4.043102 4.079683 3.402627 2.137991 2.586898 3.778495 2.681808 4.716557 4.260032 3.901623 2.369104 4.770922 5.684744 4.453599 5.768590 2.082111 2.618146 3.894785 2.637690 4.834606 4.413664 3.902354 2.201096 4.862929 5.831830 4.410182 5.416528 5.927620 6.459125 7.279699 5.467008 7.717713 6.440508 8.075342 7.850077 8.566928 9.136738 1.092700 0.000000 2.408992 1.426327 3.017040 1.377014 2.464051 2.966936 3.664316 4.326101 2.732458 4.828314 3.956301 5.097798 5.002242 5.761623 6.164528 3.159917 4.619293 5.496055 5.427077 6.837291 5.329292 6.784504 5.205383 7.419779 7.594461 7.510359 2.514948 2.947286 3.767663 4.329909 2.635317 4.922500 4.071896 5.148802 4.978516 5.878236 6.216258 2.504240 3.397988 0.000000 3.314433 2.146936 4.056282 2.118183 2.621141 2.629393 3.900269 3.893954 2.191272 4.838703 4.417278 4.839362 4.404234 5.837225 5.841378 4.236544 5.690145 6.584452 6.430052 7.922051 6.399017 7.797216 6.116092 8.480989 8.676823 8.473218 2.708988 2.707047 4.018204 3.998459 2.205178 4.976377 4.511824 4.968680 4.494276 5.984409 5.975635 3.460473 4.229562 1.091229 0.000000 7.817701 8.735802 6.654059 8.067325 8.828423 10.039151 8.567154 10.896632 10.422507 9.567216 7.749075 10.687126 11.856033 9.600256 11.515202 5.816132 4.334999 3.813885 3.814463 2.531796 4.677605 2.531017 4.678312 1.508020 2.737008 2.735951 9.868414 10.798739 10.198080 11.914495 10.761330 11.376244 9.665876 12.182263 12.685665 11.780619 13.138275 6.623825 6.266724 8.924395 9.982744 0.000000 8.444408 9.262580 7.278307 8.326212 8.923449 10.099666 8.550183 10.843047 10.550637 9.427563 7.752284 10.541165 11.791705 9.381525 11.297649 6.276374 4.823508 4.542852 4.039617 3.379753 5.484323 2.668838 4.729955 2.140878 3.712926 2.469370 10.441514 11.287659 10.888232 12.441538 11.150680 12.083092 10.423082 12.811529 13.156319 12.555067 13.781878 6.895681 6.372972 9.301085 10.324502 1.101233 0.000000 8.112174 9.028346 7.036475 8.561385 9.400099 10.549617 9.267617 11.461416 10.839984 10.303303 8.516137 11.353851 12.378134 10.412074 12.204896 6.274863 4.824076 4.046056 4.537608 2.677883 4.735984 3.372577 5.479447 2.140996 2.483060 3.703529 10.047472 10.951590 10.303215 11.985844 10.961612 11.400440 9.787383 12.195562 12.744990 11.758445 13.102507 7.130489 6.822759 9.327891 10.392246 1.101293 1.770092 0.000000 2.242981 3.506914 1.308069 4.212354 5.554822 6.711886 5.931355 7.948771 6.801579 7.301443 5.341004 8.207126 8.853166 7.792109 9.264614 2.345277 2.828333 2.998144 3.953608 4.184040 2.719585 4.908360 4.378489 5.029295 4.737696 5.846997 4.582399 5.889397 4.651549 6.980479 6.216423 5.975827 3.905833 7.018174 7.971718 6.355262 8.034056 3.520768 4.359202 4.210999 5.195286 6.390829 7.136938 6.797385 0.000000 2.274907 3.541838 1.878823 4.730445 6.103471 7.165616 6.585005 8.433309 7.157503 7.944175 6.066301 8.777323 9.286431 8.477718 9.838639 3.184779 3.772240 3.789415 4.928037 4.941023 3.300756 5.853399 5.340808 5.884424 5.353339 6.799463 4.378191 5.758354 4.186619 6.727448 6.236712 5.446383 3.301761 6.597318 7.767689 5.706866 7.569043 4.263674 5.188285 4.457712 5.344367 7.195864 7.997401 7.539947 0.975843 0.000000 8.401005 9.440955 7.179908 8.869478 9.660438 10.951458 9.308689 11.810003 11.381183 10.313374 8.387423 11.523732 12.816385 10.260995 12.346212 6.529004 5.086909 4.559503 4.575983 3.346632 5.353524 3.363289 5.369823 2.523327 3.418190 3.441226 10.600599 11.648549 10.816969 12.770462 11.683549 12.020287 10.161239 12.943611 13.610298 12.340387 13.905429 7.447741 7.188141 9.686554 10.753763 1.530080 2.162223 2.162132 6.655251 7.384103 0.000000 8.373115 9.394572 7.101849 8.643900 9.338301 10.669375 8.853369 11.458260 11.186000 9.797702 7.874604 11.066471 12.495433 9.655908 11.851596 6.416011 5.036501 4.784302 4.336307 3.776051 5.664393 3.184522 4.963071 2.794879 4.098443 3.059251 10.640721 11.699744 10.920545 12.883610 11.691206 12.183249 10.257460 13.107587 13.726537 12.541663 14.105495 7.256216 6.964730 9.529259 10.570091 2.183010 2.524457 3.085937 6.555314 7.316330 1.101247 0.000000 9.477461 10.514878 8.267307 9.926947 10.683714 11.960892 10.298134 12.785932 12.399424 11.254718 9.378770 12.465897 13.785651 11.157649 13.256172 7.605036 6.150248 5.582083 5.595731 4.302530 6.340137 4.315379 6.354228 3.477402 4.220214 4.238769 11.655066 12.689739 11.852953 13.794094 12.720931 13.032140 11.193770 13.954962 14.624132 13.328619 14.900605 8.497925 8.189624 10.761313 11.827764 2.179004 2.500194 2.499821 7.734331 8.440989 1.100581 1.781144 0.000000 8.035731 9.162115 6.852046 8.871514 9.796838 11.098187 9.551278 12.047852 11.460479 10.647034 8.631107 11.846871 13.052903 10.664736 12.723571 6.414185 5.036753 4.312528 4.805737 3.159685 4.939040 3.796598 5.685185 2.794927 3.022673 4.125162 10.251914 11.373819 10.333824 12.441464 11.509781 11.502519 9.606882 12.502650 13.330438 11.739423 13.438605 7.480577 7.380417 9.555214 10.636268 2.183307 3.086191 2.524946 6.181392 6.810034 1.101239 1.779385 1.781019 0.000000 0.1975371 0.1073276 0.0733830 1 -1132.66093497 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 3.90D-14 1.00D-09 XBig12= 1.78D+02 5.90D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 3.90D-14 1.00D-09 XBig12= 1.45D+01 7.44D-01. 150 vectors produced by pass 2 Test12= 3.90D-14 1.00D-09 XBig12= 3.56D-01 6.37D-02. 150 vectors produced by pass 3 Test12= 3.90D-14 1.00D-09 XBig12= 4.45D-03 5.33D-03. 150 vectors produced by pass 4 Test12= 3.90D-14 1.00D-09 XBig12= 3.34D-05 5.11D-04. 150 vectors produced by pass 5 Test12= 3.90D-14 1.00D-09 XBig12= 2.09D-07 2.93D-05. 137 vectors produced by pass 6 Test12= 3.90D-14 1.00D-09 XBig12= 1.20D-09 2.28D-06. 45 vectors produced by pass 7 Test12= 3.90D-14 1.00D-09 XBig12= 5.74D-12 1.47D-07. 3 vectors produced by pass 8 Test12= 3.90D-14 1.00D-09 XBig12= 2.93D-14 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.99D-15 Solved reduced A of dimension 1085 with 153 vectors. Isotropic polarizability for W= 0.000000 444.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT32389.200S 2025-07-18T15:02:48.000 -10.37826 -10.36550 -10.35393 -10.33977 -10.33821 -10.33592 -10.33225 -10.32939 -10.32701 -10.32564 -10.32549 -10.32257 -10.32251 -10.32243 -10.32189 -10.32139 -10.32042 -10.31878 -10.31866 -10.31290 -10.31282 -10.30237 -10.29225 -1.24208 -1.09662 -0.99613 -0.98592 -0.97921 -0.95517 -0.94125 -0.90347 -0.87856 -0.86469 -0.85957 -0.85625 -0.85450 -0.83119 -0.82318 -0.80207 -0.75449 -0.73903 -0.72599 -0.71693 -0.71400 -0.70714 -0.69963 -0.67939 -0.67750 -0.65383 -0.64441 -0.62584 -0.61799 -0.59124 -0.58204 -0.57889 -0.57150 -0.56369 -0.56196 -0.55457 -0.55101 -0.54576 -0.53450 -0.52823 -0.52633 -0.52295 -0.52250 -0.51755 -0.51216 -0.50830 -0.50234 -0.49231 -0.48760 -0.47687 -0.47021 -0.45894 -0.45577 -0.44886 -0.44640 -0.44336 -0.44177 -0.43292 -0.42433 -0.41921 -0.40472 -0.39904 -0.35728 -0.35577 -0.35262 -0.34898 -0.34309 -0.32324 -0.07602 -0.04917 0.02328 0.02950 0.04035 0.04098 0.04435 0.06246 0.11176 0.12660 0.13058 0.13738 0.14495 0.14929 0.15538 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0.81769 0.81886 0.82426 0.82814 0.83207 0.83606 0.84491 0.84728 0.85351 0.85624 0.86497 0.87433 0.87614 0.88662 0.89024 0.90108 0.90660 0.91440 0.92209 0.93041 0.94126 0.95094 0.95910 0.98153 0.99085 1.00000 1.01799 1.02802 1.03409 1.04478 1.05240 1.06209 1.08029 1.08264 1.11327 1.12225 1.13375 1.13621 1.14251 1.15261 1.15989 1.17466 1.18988 1.20894 1.22391 1.23053 1.24663 1.26509 1.27529 1.29667 1.30445 1.31099 1.31440 1.31782 1.32375 1.33212 1.33635 1.33923 1.34795 1.35626 1.36069 1.36602 1.36770 1.37057 1.37326 1.37631 1.38146 1.38913 1.39488 1.39644 1.41950 1.44275 1.44454 1.47319 1.48606 1.49092 1.53392 1.54384 1.57049 1.58472 1.59687 1.60141 1.62255 1.62930 1.63363 1.63948 1.65552 1.67183 1.70941 1.72005 1.73081 1.73500 1.73940 1.74658 1.75289 1.76312 1.77574 1.77875 1.78216 1.78776 1.79143 1.79312 1.80093 1.80655 1.80734 1.81231 1.81572 1.82433 1.82641 1.82956 1.83459 1.83623 1.84087 1.84257 1.84637 1.85026 1.85421 1.85678 1.86895 1.87788 1.88451 1.88893 1.89090 1.89145 1.89793 1.90025 1.91967 1.92183 1.93013 1.93280 1.94031 1.95090 1.95784 1.96267 1.97263 1.97827 1.98632 2.00068 2.00670 2.00979 2.01616 2.01973 2.03372 2.03733 2.04803 2.05353 2.05419 2.05772 2.06079 2.06825 2.07893 2.08595 2.09001 2.09792 2.11213 2.13042 2.13360 2.14789 2.16646 2.17566 2.17994 2.18347 2.19368 2.20811 2.21033 2.21588 2.22043 2.22425 2.22848 2.23704 2.24903 2.25969 2.27642 2.28955 2.29903 2.31512 2.32369 2.33296 2.34341 2.35396 2.35741 2.35991 2.36788 2.37106 2.37440 2.38297 2.39424 2.39669 2.39935 2.40875 2.41623 2.42106 2.42578 2.44184 2.45241 2.46727 2.47922 2.48737 2.50273 2.51215 2.52491 2.55563 2.57306 2.57547 2.60518 2.60691 2.62198 2.63250 2.65231 2.65592 2.66916 2.68440 2.68814 2.68947 2.69624 2.70363 2.70672 2.71567 2.72472 2.73108 2.74448 2.76444 2.80165 2.80569 2.80734 2.81126 2.81359 2.82664 2.83988 2.85340 2.86670 2.87689 2.92584 2.93078 2.94318 2.94890 2.95046 2.95085 2.95752 2.95824 2.96926 2.99141 3.04205 3.05008 3.06413 3.07696 3.09300 3.10542 3.12819 3.13376 3.14648 3.16687 3.20108 3.21707 3.22070 3.29021 3.33496 3.35852 3.37079 3.42429 3.48795 3.61470 3.67654 3.71024 3.72651 3.83399 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H C H H H -0.103776 0.129413 0.188721 0.085609 0.012913 -0.045701 -0.045616 -0.032892 0.052261 -0.033662 0.055300 -0.016827 0.055521 0.056077 0.058981 0.000334 0.031842 -0.031751 -0.042523 -0.051313 0.047221 -0.048060 0.047256 -0.068215 0.040114 0.039530 0.012560 -0.031446 -0.018672 -0.033363 0.058933 -0.029402 0.047072 -0.001854 0.058505 0.059146 0.064255 0.009492 0.090496 -0.052550 0.091448 0.009089 0.046027 0.046808 -0.129532 0.251418 -0.066972 0.041397 0.054837 0.041549 1.00000 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 47 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 -0.103776 0.129413 0.188721 0.085609 0.012913 0.006561 0.009684 0.022629 0.022416 0.042154 0.000334 0.031842 0.015470 0.004732 -0.011199 -0.008530 -0.068215 0.012560 0.027487 0.028401 0.025142 0.029744 0.062401 0.099988 0.038899 0.101924 0.121885 0.070812 1.00000 429.283 81.883 456.140 162.586 -84.608 448.336 312.405 51.781 362.205 92.143 -46.657 340.659 -9.6082 -0.0007 0.0007 0.0009 5.7611 10.7006 24.8707 33.7637 36.8543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5902 33.6379 36.8242 39.2727 54.7405 56.9801 61.8219 74.3514 97.4567 114.1490 138.2105 166.4997 191.0384 215.1308 230.1269 244.9132 262.9350 263.9139 272.9804 314.0590 353.9010 363.2145 401.2682 414.6736 418.8361 421.1156 424.8239 436.5076 471.7970 494.2633 513.4826 540.5297 587.4751 622.6112 629.6650 631.9580 634.8489 650.6815 657.0830 661.0364 678.3270 708.3193 716.6524 728.4541 753.6288 777.5722 792.3043 798.9009 799.9616 811.4068 818.9249 851.5473 864.1021 872.4287 875.8563 882.7330 912.6945 931.5797 975.1059 982.3204 984.9659 993.6942 1003.6024 1011.2587 1016.5236 1017.4829 1021.8720 1029.2829 1030.9818 1039.6415 1053.3637 1058.4471 1060.3508 1065.7188 1072.2779 1090.2787 1091.2339 1106.4323 1118.2190 1119.8935 1148.2044 1170.0980 1172.2767 1193.1939 1202.4252 1203.7935 1237.2123 1244.6748 1262.7991 1271.0765 1303.8522 1325.0785 1331.6236 1337.3179 1338.7779 1357.6196 1365.8173 1369.9995 1378.8073 1390.8530 1396.4081 1430.8841 1456.1115 1458.9098 1463.1223 1480.7681 1483.4826 1491.1926 1513.3152 1538.0820 1540.1221 1544.4295 1565.1356 1589.1666 1646.5058 1658.2505 1665.1909 1667.4119 1684.8398 1691.3804 1701.6109 1732.1308 3047.3719 3069.3952 3124.9872 3147.4100 3150.5372 3201.3373 3202.6488 3207.6764 3213.5117 3215.3431 3216.8982 3218.7501 3221.7272 3222.5061 3223.0118 3228.6913 3228.9793 3234.5623 3234.9038 3236.7418 3240.6583 3727.3157 5.3174 2.9860 3.9812 4.1917 3.9427 3.8850 3.8519 4.4557 4.9947 5.1685 4.4532 4.3067 4.3806 4.9602 1.9433 2.2019 4.1734 5.7707 5.2728 4.0357 4.4172 2.7541 5.0116 3.6761 3.1484 2.8610 2.9506 4.4868 4.3538 3.7235 3.8972 3.8315 3.4443 4.7506 5.7465 6.2667 1.9699 4.2280 4.3434 2.3314 4.3171 2.8081 1.7177 1.6206 4.5511 3.5527 3.7063 1.5886 1.5557 3.9756 2.3543 4.6816 1.2704 1.7162 1.2749 1.2479 6.4978 1.6006 1.4593 1.4814 1.4817 1.9172 1.4888 6.4237 1.3840 5.3106 5.4012 1.3803 1.3962 2.6801 1.3601 1.3766 2.1278 2.0982 1.4522 2.4962 2.1118 2.2125 1.4428 1.4735 1.2424 1.0777 1.0828 1.1213 1.1028 1.1101 1.9428 2.0762 1.3004 2.6585 2.1878 1.5415 1.6150 1.4590 1.9704 1.6988 3.4195 3.2843 4.3043 2.6176 1.2843 2.5771 1.0521 3.1189 1.0410 1.1201 2.8695 2.5217 4.4636 3.9226 2.6440 3.2853 3.1583 6.3632 6.5158 7.4771 6.2762 6.4063 6.2474 6.2945 6.6939 9.0769 1.0367 1.0624 1.1059 1.1056 1.1049 1.0904 1.0901 1.0897 1.0897 1.0881 1.0969 1.0976 1.0931 1.0904 1.0910 1.0947 1.0970 1.0963 1.0999 1.0954 1.0994 1.0651 0.0019 0.0020 0.0032 0.0038 0.0070 0.0074 0.0087 0.0145 0.0280 0.0397 0.0501 0.0703 0.0942 0.1353 0.0606 0.0778 0.1700 0.2368 0.2315 0.2345 0.3260 0.2141 0.4754 0.3724 0.3254 0.2989 0.3137 0.5037 0.5710 0.5359 0.6054 0.6596 0.7004 1.0850 1.3424 1.4746 0.4678 1.0547 1.1049 0.6002 1.1704 0.8301 0.5198 0.5067 1.5229 1.2656 1.3708 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