Gaussian 16 GINC-EXP-2-13 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 23-Nov-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 43 43 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 353.7158999999998 0 1 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;24;28;29;30;31;33;35;39;41;43;1;4;10;12;14;15;16;22;25;26;27;32;34;36;37;38;40;42/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3449,1.7122,-.7637;-1.1166,.7562,-1.1575;.3018,1.786,.4467;.1592,2.72,1.2057;-.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;5.3357,1.7633,1.5815;5.0248,3.3775,.1782;5.3377,.077,2.9329;6.3704,2.0402,1.796;-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;2.7213,-1.0617,2.7833; g16 Output=669.log nprocshared=44 mem=120GB chk=669.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 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 24 28 28 29 29 30 30 31 31 33 33 35 39 41 2 3 28 41 4 17 6 39 41 7 8 9 10 11 12 13 14 13 15 16 18 39 19 20 21 22 23 43 24 25 24 26 27 29 30 31 32 33 34 35 36 35 37 38 40 42 1.2902 1.3743 1.4916 1.4556 1.2119 1.496 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 1.76 1.3953 1.0923 1.3951 1.0924 1.0924 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 28 1 1 4 6 6 39 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 24 20 20 24 21 21 23 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 39 39 41 41 41 3 28 41 41 4 17 17 39 41 41 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 39 39 19 20 20 21 22 22 23 43 43 24 25 25 24 26 26 23 27 27 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 17 40 40 5 42 42 126.1693 117.446 124.3954 118.1578 122.521 114.9166 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 2 2 1 1 41 41 1 1 28 28 1 1 4 4 39 39 41 41 6 6 41 41 6 6 39 39 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 39 39 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 43 43 19 19 25 25 20 20 26 26 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 3 3 28 28 28 28 41 41 41 41 17 17 17 17 6 6 6 6 39 39 39 39 41 41 41 41 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 39 39 39 39 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 28 41 4 17 29 30 29 30 5 42 5 42 18 39 18 39 7 8 7 8 17 40 17 40 2 42 2 42 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 40 5 40 21 22 21 22 23 43 23 43 24 25 24 25 24 26 24 26 23 27 23 27 21 27 21 27 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 178.0855 -1.5706 -123.3806 61.1714 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 -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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 43 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00795 0.00873 0.00954 0.01583 0.01676 0.01698 0.01764 0.01800 0.01871 0.01922 0.01979 0.02068 0.02074 0.02096 0.02112 0.02117 0.02117 0.02132 0.02138 0.02146 0.02147 0.02151 0.02154 0.02158 0.02160 0.02161 0.02163 0.02164 0.02165 0.02167 0.02172 0.02174 0.02178 0.02202 0.02360 0.02562 0.02666 0.02953 0.06639 0.15298 0.15949 0.15975 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16026 0.16104 0.16480 0.18739 0.21538 0.21998 0.22000 0.22002 0.22003 0.22082 0.22430 0.23163 0.23480 0.23605 0.23952 0.24171 0.24883 0.24943 0.24991 0.25028 0.25207 0.26390 0.26955 0.29554 0.31594 0.32836 0.33288 0.33695 0.34347 0.34511 0.34522 0.34532 0.34533 0.34535 0.34538 0.34540 0.34542 0.34544 0.34552 0.34556 0.34567 0.34588 0.34619 0.34777 0.36176 0.36614 0.37284 0.41755 0.41899 0.41979 0.42062 0.42792 0.44626 0.45019 0.45551 0.45607 0.45865 0.45883 0.46177 0.46477 0.46533 0.46744 0.46896 0.47016 0.47484 0.49899 0.51730 0.54290 0.68243 0.97829 -3.33696142e-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 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 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 2.43802 2.59742 2.81852 2.75202 2.28994 2.82478 2.81807 2.75783 2.57582 2.65092 2.65183 2.63298 2.06434 2.63261 2.06481 2.63636 2.06428 2.63609 2.06419 2.06441 2.80784 2.55464 2.65367 2.65204 2.62729 2.06601 2.63651 3.30867 2.63492 2.06306 2.62973 2.06207 2.06353 2.64948 2.65018 2.63396 2.06394 2.62939 2.06297 2.63547 2.06398 2.63889 2.06419 2.06457 2.06624 2.06381 2.20855 2.04810 2.17486 2.06021 2.13936 2.00756 2.13208 2.02401 2.08495 2.17299 2.12247 2.08938 2.07130 2.10461 2.09334 2.08499 2.10619 2.08969 2.08716 2.09845 2.08800 2.09670 2.09686 2.08850 2.09782 2.08886 2.09711 2.09720 2.03199 2.09641 2.15342 2.06041 2.17256 2.05016 2.12277 2.06848 2.09188 2.11867 2.11873 2.04537 2.08994 2.09148 2.10177 2.09150 2.08559 2.10606 2.09314 2.10370 2.08632 2.11730 2.08680 2.07883 2.10068 2.09937 2.08288 2.10217 2.07546 2.10551 2.09639 2.08932 2.09747 2.09599 2.09081 2.09637 2.09229 2.09523 2.09566 2.21834 2.01280 2.05114 2.18805 2.03001 2.06146 3.12329 -0.01183 -2.20896 1.02889 2.72761 -0.38958 -0.42002 2.74598 -0.59919 2.63646 2.54891 -0.49862 2.16534 -1.03036 -0.88043 2.20705 -2.45570 0.69479 0.63479 -2.49791 -2.70678 0.38751 0.48881 -2.70008 -3.04324 0.00276 0.04260 3.08859 -3.12333 0.04196 0.00946 -3.10843 3.11755 -0.00542 -0.01541 -3.13838 0.00096 -3.13229 3.11896 -0.01428 0.01095 -3.12880 3.13395 -0.00580 -0.00563 3.14145 3.12757 -0.00853 -0.00029 3.13581 3.13945 -0.00763 -0.99372 2.13630 2.20393 -0.94924 0.07099 -3.02240 -3.12864 0.06116 -3.13140 -0.00104 0.02095 -3.13188 3.13484 -0.03849 -0.01826 3.09159 -0.00900 3.13303 -3.13921 0.00282 0.00372 3.13738 -3.10741 0.02625 -0.00633 -3.14009 3.13482 0.00106 0.00891 -3.14043 -3.12465 0.00918 -3.11497 0.00250 0.00233 3.11980 3.12051 -0.03021 0.00278 3.13524 -0.00607 3.13120 -3.12377 0.01350 -0.00415 3.13323 -3.13646 0.00092 0.00470 -3.13655 -3.13256 0.00938 0.00040 -3.14153 -3.13697 0.00429 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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 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-0.00003 -0.00002 -0.00001 -0.00000 0.00006 -0.00001 0.00004 -0.00003 -0.00002 -0.00000 -0.00003 -0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00002 0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 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 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 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 -0.00001 -0.00000 0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00002 0.00001 -0.00017 0.00012 -0.00003 -0.00003 0.00018 0.00019 -0.00009 -0.00008 -0.00012 -0.00016 0.00017 0.00014 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00002 0.00010 0.00006 0.00007 0.00003 -0.00002 0.00002 0.00002 0.00005 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00028 0.00028 0.00029 0.00030 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 2.43801 2.59740 2.81851 2.75201 2.28995 2.82478 2.81808 2.75783 2.57581 2.65092 2.65183 2.63298 2.06434 2.63261 2.06482 2.63636 2.06428 2.63609 2.06419 2.06441 2.80784 2.55465 2.65368 2.65204 2.62728 2.06601 2.63651 3.30869 2.63492 2.06306 2.62972 2.06207 2.06353 2.64948 2.65018 2.63396 2.06394 2.62939 2.06297 2.63547 2.06398 2.63889 2.06419 2.06457 2.06623 2.06381 2.20860 2.04811 2.17482 2.06023 2.13938 2.00754 2.13209 2.02400 2.08496 2.17298 2.12248 2.08936 2.07131 2.10461 2.09334 2.08499 2.10619 2.08968 2.08716 2.09845 2.08801 2.09670 2.09686 2.08850 2.09782 2.08886 2.09711 2.09720 2.03202 2.09639 2.15342 2.06039 2.17259 2.05015 2.12277 2.06847 2.09189 2.11867 2.11876 2.04534 2.08994 2.09149 2.10176 2.09150 2.08559 2.10607 2.09313 2.10370 2.08633 2.11731 2.08680 2.07883 2.10068 2.09938 2.08288 2.10218 2.07546 2.10551 2.09639 2.08932 2.09746 2.09599 2.09081 2.09637 2.09229 2.09523 2.09566 2.21835 2.01279 2.05113 2.18802 2.03003 2.06148 3.12312 -0.01171 -2.20899 1.02886 2.72778 -0.38939 -0.42011 2.74590 -0.59932 2.63630 2.54908 -0.49849 2.16536 -1.03035 -0.88042 2.20705 -2.45570 0.69478 0.63482 -2.49789 -2.70668 0.38758 0.48887 -2.70005 -3.04325 0.00277 0.04262 3.08864 -3.12333 0.04196 0.00946 -3.10843 3.11755 -0.00542 -0.01542 -3.13839 0.00096 -3.13228 3.11896 -0.01428 0.01096 -3.12879 3.13396 -0.00579 -0.00563 3.14145 3.12756 -0.00854 -0.00029 3.13581 3.13946 -0.00763 -0.99344 2.13658 2.20422 -0.94894 0.07095 -3.02240 -3.12869 0.06115 -3.13141 -0.00106 0.02093 -3.13190 3.13487 -0.03851 -0.01823 3.09157 -0.00901 3.13303 -3.13922 0.00283 0.00369 3.13735 -3.10740 0.02627 -0.00632 -3.14007 3.13482 0.00106 0.00892 -3.14043 -3.12465 0.00918 -3.11494 0.00251 0.00234 3.11979 3.12049 -0.03023 0.00277 3.13525 -0.00608 3.13119 -3.12376 0.01352 -0.00415 3.13324 -3.13646 0.00092 0.00470 -3.13655 -3.13255 0.00938 0.00040 -3.14153 -3.13697 0.00429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001296 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.901529e-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 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 24 28 28 29 29 30 30 31 31 33 33 35 39 41 2 3 28 41 4 17 6 39 41 7 8 9 10 11 12 13 14 13 15 16 18 39 19 20 21 22 23 43 24 25 24 26 27 29 30 31 32 33 34 35 36 35 37 38 40 42 1.2901 1.3745 1.4915 1.4563 1.2118 1.4948 1.4913 1.4594 1.3631 1.4028 1.4033 1.3933 1.0924 1.3931 1.0927 1.3951 1.0924 1.395 1.0923 1.0924 1.4858 1.3519 1.4043 1.4034 1.3903 1.0933 1.3952 1.7509 1.3943 1.0917 1.3916 1.0912 1.092 1.402 1.4024 1.3938 1.0922 1.3914 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0934 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 28 1 1 4 6 6 39 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 24 20 20 24 21 21 23 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 39 39 41 41 41 3 28 41 41 4 17 17 39 41 41 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 39 39 19 20 20 21 22 22 23 43 43 24 25 25 24 26 26 23 27 27 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 17 40 40 5 42 42 126.5408 117.3477 124.6101 118.0412 122.5764 115.0249 122.1592 115.9672 119.4587 124.503 121.6084 119.7127 118.6769 120.5853 119.9397 119.4612 120.676 119.7303 119.5852 120.2324 119.6338 120.1321 120.1411 119.6623 120.1964 119.6829 120.1557 120.1606 116.4245 120.1157 123.3819 118.0529 124.4787 117.4652 121.6258 118.5154 119.8556 121.3909 121.3945 117.1909 119.7446 119.833 120.4224 119.8341 119.4958 120.6685 119.9278 120.5334 119.5372 121.3124 119.565 119.1081 120.3601 120.2851 119.3405 120.4457 118.9154 120.6368 120.1142 119.7095 120.1759 120.0915 119.7947 120.1134 119.8793 120.0481 120.0726 127.1016 115.3248 117.5215 125.3658 116.3109 118.1132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 1 1 41 41 1 1 28 28 1 1 4 4 39 39 41 41 6 6 41 41 6 6 39 39 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 39 39 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 43 43 19 19 25 25 20 20 26 26 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 2 2 3 3 28 28 28 28 41 41 41 41 17 17 17 17 6 6 6 6 39 39 39 39 41 41 41 41 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 39 39 39 39 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 28 41 4 17 29 30 29 30 5 42 5 42 18 39 18 39 7 8 7 8 17 40 17 40 2 42 2 42 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 40 5 40 21 22 21 22 23 43 23 43 24 25 24 25 24 26 24 26 23 27 23 27 21 27 21 27 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 178.9514 -0.6778 -126.5642 58.9511 156.2805 -22.3214 -24.0653 157.3328 -34.3313 151.0579 146.0419 -28.5689 124.0651 -59.0351 -50.4451 126.4547 -140.7011 39.8084 36.3708 -143.1197 -155.0873 22.2029 28.0066 -154.7032 -174.3646 0.158 2.4407 176.9633 -178.9538 2.4042 0.5418 -178.1002 178.6226 -0.3105 -0.8828 -179.8159 0.0549 -179.4667 178.7034 -0.8183 0.6276 -179.267 179.5621 -0.3324 -0.3227 179.9919 179.1965 -0.4889 -0.0165 179.6689 179.8775 -0.4371 -56.9359 122.4009 126.2757 -54.3874 4.0672 -173.1709 -179.2579 3.5041 -179.416 -0.0598 1.2001 -179.4437 179.6132 -2.2053 -1.0464 177.1351 -0.5156 179.5095 -179.8633 0.1618 0.2132 179.7588 -178.0417 1.5039 -0.3629 -179.914 179.6118 0.0607 0.5107 -179.9336 -179.0294 0.5262 -178.4748 0.1431 0.1334 178.7512 178.7923 -1.7309 0.1594 179.6362 -0.348 179.4046 -178.9788 0.7738 -0.238 179.5207 -179.7057 0.053 0.2692 -179.7113 -179.4822 0.5373 0.023 -179.9965 -179.735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.7158999999998 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-0.000005093 -0.000016198 -0.000014181 -0.000005386 0.000013395 0.000004724 0.000015838 -0.000010964 0.000007279 -0.000003487 0.000010111 -0.000010732 0.000011757 0.000002488 0.000001640 0.000007261 -0.000000240 -0.000002507 0.000002878 -0.000000810 -0.000001037 0.000003505 -0.003830408 -0.001573860 -0.009597237 -0.009430983 0.002789376 -0.009858599 0.000097236 -0.000672999 0.000689860 -0.000105615 0.000038988 -0.000084678 0.024307629 0.004101104 0.019319822 0.024307629 0.003451112 7 -1513.12024331 PT35100.300S 2025-11-23T19:29:46.000 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 N C C O C C C C C H C H C H H H C C C C C H C C H H H C C C C H C H C H H H C H C H Cl -0.158535 0.040719 0.172035 -0.241245 0.044253 0.019620 -0.058976 -0.050157 -0.035989 0.042861 -0.033609 0.031512 -0.030111 0.047895 0.048745 0.050385 -0.089341 0.070354 -0.058188 0.011355 -0.022497 0.059202 -0.023757 -0.024828 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0.79787 0.80292 0.80799 0.80834 0.81391 0.82047 0.82268 0.82396 0.83064 0.83576 0.84032 0.84629 0.85097 0.85836 0.86984 0.87171 0.87821 0.88472 0.88899 0.89207 0.89773 0.91491 0.92120 0.93022 0.93459 0.93939 0.94875 0.95903 0.97592 0.98682 0.99488 1.01021 1.01746 1.02959 1.03517 1.04322 1.05567 1.06796 1.08008 1.08851 1.12477 1.13795 1.14196 1.14609 1.16016 1.16720 1.19112 1.19830 1.21233 1.22077 1.23868 1.25452 1.27573 1.27642 1.28380 1.28794 1.29427 1.31179 1.32444 1.32787 1.33527 1.34155 1.34620 1.35019 1.35613 1.36354 1.36506 1.37178 1.37904 1.38307 1.38551 1.38779 1.39491 1.39784 1.40821 1.42811 1.45691 1.47786 1.51508 1.53967 1.56282 1.57419 1.57871 1.60064 1.61604 1.62461 1.65451 1.67170 1.70872 1.71949 1.72668 1.73976 1.75177 1.75511 1.75888 1.76179 1.77380 1.77509 1.78443 1.79225 1.79753 1.80438 1.80655 1.81425 1.81669 1.82069 1.82733 1.83080 1.83511 1.83906 1.84240 1.84344 1.85286 1.85472 1.85644 1.85766 1.86591 1.87762 1.88748 1.89688 1.90300 1.90611 1.92182 1.92709 1.93309 1.93818 1.96389 1.97005 1.97714 1.98877 1.99881 2.00757 2.01431 2.02438 2.03182 2.03429 2.04221 2.05310 2.06200 2.06538 2.06656 2.07054 2.07314 2.07734 2.09046 2.11032 2.11695 2.13836 2.14715 2.15488 2.17077 2.18366 2.18742 2.19241 2.19960 2.22221 2.22362 2.23352 2.23827 2.24219 2.24745 2.25282 2.25635 2.27512 2.29949 2.32098 2.32406 2.34173 2.35634 2.35876 2.36673 2.37547 2.37702 2.38387 2.38583 2.38912 2.39828 2.40046 2.40810 2.42095 2.42886 2.42996 2.43571 2.44009 2.46475 2.48678 2.49791 2.52646 2.54413 2.59404 2.59530 2.61061 2.62447 2.64765 2.66333 2.66726 2.68137 2.69783 2.70223 2.70433 2.71421 2.71950 2.73178 2.73373 2.74578 2.75397 2.77549 2.80372 2.80833 2.81674 2.81812 2.82264 2.82566 2.83462 2.84730 2.86567 2.89867 2.90615 2.91263 2.92319 2.94959 2.95935 2.96629 2.96770 2.97294 3.04052 3.05654 3.09644 3.13491 3.14882 3.15538 3.16408 3.19098 3.22536 3.24321 3.25166 3.28756 3.35718 3.37353 3.40221 3.48279 3.58890 3.66283 3.71348 3.72759 3.74060 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 N C C O C C C C C H C H C H H H C C C C C H C C H H H C C C C H C H C H H H C H C H Cl -0.158854 0.042007 0.193465 -0.239794 0.036868 0.019357 -0.059109 -0.043241 -0.036063 0.043280 -0.034804 0.027355 -0.029346 0.048068 0.048973 0.050674 -0.133835 0.037649 -0.047064 0.009746 -0.020037 0.051013 -0.012552 -0.027694 0.054238 0.046049 0.058345 0.025390 -0.047546 -0.039822 -0.036922 0.046537 -0.035162 0.037748 -0.022158 0.048379 0.050452 0.052362 0.036245 0.055783 -0.067904 0.065051 -0.093125 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1853 -5.1785 -3.4986 6.2523 -137.6928 -155.8778 -147.9188 13.2859 11.9951 -12.1745 9.4703 -8.7147 -0.7556 13.2859 11.9951 -12.1745 8.2906 -41.2549 -129.0597 -73.4982 55.3976 -24.0852 -82.6130 -5.7363 -42.3338 6.4184 -5350.8772 -4378.2164 -5136.8493 -549.4236 -1431.3271 -694.2838 651.1846 -1359.7117 740.4062 -1605.5540 -1714.1590 -1536.0745 347.1025 -570.0096 -329.8985 0 -1513.1202433 4.746E-9 3.245E-6 7.0409644,-6.4791575,-0.5618069,9.877776,8.9180522,-9.0514612 C01 [X(C24H16Cl1N1O1)] 0.072884 -2.0373789 -1.3764517 -0.000004471 -0.000010134 0.000004895 0.000017403 -0.000005238 -0.000011648 -0.000000587 0.000003739 0.000005061 0.000000196 0.000000613 -0.000000039 0.000000883 -0.000001187 0.000002111 -0.000001256 -0.000000016 -0.000002950 0.000000967 -0.000000656 0.000000874 0.000001836 -0.000001696 0.000001057 0.000000266 -0.000000252 -0.000000055 0.000000398 -0.000000995 0.000000160 0.000001311 0.000000801 -0.000000361 0.000000492 -0.000000021 -0.000000406 0.000000302 -0.000000420 -0.000000869 0.000000642 -0.000000584 0.000000033 0.000000647 -0.000000716 -0.000000328 0.000000999 -0.000000652 -0.000000422 -0.000010199 0.000008176 -0.000005800 0.000013788 -0.000000741 0.000003625 -0.000001117 0.000003999 -0.000004240 -0.000004102 -0.000004849 -0.000003551 -0.000001919 -0.000001212 0.000001014 -0.000003073 -0.000001043 0.000001294 -0.000001341 0.000001909 -0.000000299 0.000000325 -0.000000909 0.000001520 0.000001933 0.000000525 0.000000480 0.000000763 0.000000757 -0.000000199 -0.000000267 0.000002051 -0.000002128 -0.000005370 0.000002574 0.000004259 -0.000001308 0.000000131 0.000001016 -0.000001211 -0.000000137 -0.000000647 0.000000361 0.000000333 -0.000000178 -0.000000336 0.000000080 -0.000000580 0.000000145 0.000000401 0.000000880 -0.000000622 0.000000275 0.000000683 -0.000001240 0.000000017 0.000000446 -0.000000443 0.000000150 0.000000329 -0.000000808 0.000000143 0.000000574 -0.000000752 0.000000129 0.000000567 -0.000001614 -0.000003178 -0.000001050 0.000000985 0.000002235 -0.000001069 -0.000003159 0.000004581 0.000002180 -0.000000655 0.000001286 0.000001856 0.000001210 -0.000000265 0.000001903 353.7158999999998 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;24;28;29;30;31;33;35;39;41;43;1;4;10;12;14;15;16;22;25;26;27;32;34;36;37;38;40;42/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3573,1.7135,-.6843;-1.1216,.7623,-1.1034;.304,1.7617,.5197;.2019,2.6971,1.2832;-.5348,-1.1038,.4617;-.9241,-2.4125,1.0614;-1.6912,-3.3477,.3509;-.5279,-2.7226,2.3715;-2.0612,-4.555,.9398;-1.9845,-3.141,-.6809;-.9045,-3.9271,2.9616;.0674,-2.0054,2.9417;-1.6722,-4.8471,2.2474;-2.6513,-5.2758,.3693;-.597,-4.1463,3.9865;-1.9632,-5.7941,2.7079;1.2586,.6372,.7622;2.6629,1.0159,1.066;3.3488,1.8114,.134;3.3518,.6439,2.2307;4.6684,2.1989,.3375;2.8253,2.1188,-.7753;4.6751,1.0296,2.4468;5.3347,1.8031,1.4966;5.1761,2.8111,-.4104;5.1799,.7264,3.3655;6.3707,2.1013,1.6702;-1.7584,.9341,-2.4412;-2.1796,-.1706,-3.1949;-1.9149,2.2223,-2.9728;-2.7436,.0111,-4.4565;-2.0483,-1.1836,-2.8082;-2.4836,2.402,-4.2299;-1.5913,3.0806,-2.3807;-2.8992,1.2964,-4.9749;-3.0591,-.8575,-5.0385;-2.6076,3.4107,-4.6303;-3.3457,1.4379,-5.9619;.8162,-.6402,.7614;1.5239,-1.4202,1.0553;-1.4087,-.4565,-.3599;-2.3774,-.9233,-.5511;2.5722,-.2836,3.4946; Gaussian 16 GINC-EXP-2-13 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVPFreq 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 0 353.7158999999998 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;24;28;29;30;31;33;35;39;41;43;1;4;10;12;14;15;16;22;25;26;27;32;34;36;37;38;40;42/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3573,1.7135,-.6843;-1.1216,.7623,-1.1034;.304,1.7617,.5197;.2019,2.6971,1.2832;-.5348,-1.1038,.4617;-.9241,-2.4125,1.0614;-1.6912,-3.3477,.3509;-.5279,-2.7226,2.3715;-2.0612,-4.555,.9398;-1.9845,-3.141,-.6809;-.9045,-3.9271,2.9616;.0674,-2.0054,2.9417;-1.6722,-4.8471,2.2474;-2.6513,-5.2758,.3693;-.597,-4.1463,3.9865;-1.9632,-5.7941,2.7079;1.2586,.6372,.7622;2.6629,1.0159,1.066;3.3488,1.8114,.134;3.3518,.6439,2.2307;4.6684,2.1989,.3375;2.8253,2.1188,-.7753;4.675,1.0296,2.4468;5.3347,1.8031,1.4966;5.1761,2.8111,-.4104;5.1799,.7264,3.3655;6.3707,2.1013,1.6702;-1.7584,.9341,-2.4412;-2.1796,-.1706,-3.1949;-1.9149,2.2223,-2.9728;-2.7436,.0111,-4.4565;-2.0483,-1.1836,-2.8082;-2.4836,2.402,-4.2299;-1.5913,3.0806,-2.3807;-2.8992,1.2964,-4.9749;-3.0591,-.8575,-5.0385;-2.6076,3.4107,-4.6303;-3.3457,1.4379,-5.9619;.8162,-.6402,.7614;1.5239,-1.4202,1.0553;-1.4087,-.4565,-.3599;-2.3774,-.9233,-.5511;2.5722,-.2836,3.4946; 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 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 24 28 28 29 29 30 30 31 31 33 33 35 39 41 2 3 28 41 4 17 6 39 41 7 8 9 10 11 12 13 14 13 15 16 18 39 19 20 21 22 23 43 24 25 24 26 27 29 30 31 32 33 34 35 36 35 37 38 40 42 1.2901 1.3745 1.4915 1.4563 1.2118 1.4948 1.4913 1.4594 1.3631 1.4028 1.4033 1.3933 1.0924 1.3931 1.0927 1.3951 1.0924 1.395 1.0923 1.0924 1.4858 1.3519 1.4043 1.4034 1.3903 1.0933 1.3952 1.7509 1.3943 1.0917 1.3916 1.0912 1.092 1.402 1.4024 1.3938 1.0922 1.3914 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0934 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 28 1 1 4 6 6 39 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 24 20 20 24 21 21 23 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 39 39 41 41 41 3 28 41 41 4 17 17 39 41 41 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 39 39 19 20 20 21 22 22 23 43 43 24 25 25 24 26 26 23 27 27 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 17 40 40 5 42 42 126.5408 117.3477 124.6101 118.0412 122.5764 115.0249 122.1592 115.9672 119.4587 124.503 121.6084 119.7127 118.6769 120.5853 119.9397 119.4612 120.676 119.7303 119.5852 120.2324 119.6338 120.1321 120.1411 119.6623 120.1964 119.6829 120.1557 120.1606 116.4245 120.1157 123.3819 118.0529 124.4787 117.4652 121.6258 118.5154 119.8556 121.3909 121.3945 117.1909 119.7446 119.833 120.4224 119.8341 119.4958 120.6685 119.9278 120.5334 119.5372 121.3124 119.565 119.1081 120.3601 120.2851 119.3405 120.4457 118.9154 120.6368 120.1142 119.7095 120.1759 120.0915 119.7947 120.1134 119.8793 120.0481 120.0726 127.1016 115.3248 117.5215 125.3658 116.3109 118.1132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 2 2 1 1 41 41 1 1 28 28 1 1 4 4 39 39 41 41 6 6 41 41 6 6 39 39 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 39 39 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 43 43 19 19 25 25 20 20 26 26 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 3 3 28 28 28 28 41 41 41 41 17 17 17 17 6 6 6 6 39 39 39 39 41 41 41 41 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 39 39 39 39 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 28 41 4 17 29 30 29 30 5 42 5 42 18 39 18 39 7 8 7 8 17 40 17 40 2 42 2 42 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 40 5 40 21 22 21 22 23 43 23 43 24 25 24 25 24 26 24 26 23 27 23 27 21 27 21 27 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 178.9514 -0.6778 -126.5642 58.9511 156.2805 -22.3214 -24.0653 157.3328 -34.3313 151.0579 146.0419 -28.5689 124.0651 -59.0351 -50.4451 126.4547 -140.7011 39.8084 36.3708 -143.1197 -155.0873 22.2029 28.0066 -154.7032 -174.3646 0.158 2.4407 176.9633 -178.9538 2.4042 0.5418 -178.1002 178.6226 -0.3105 -0.8828 -179.8159 0.0549 -179.4667 178.7034 -0.8183 0.6276 -179.267 179.5621 -0.3324 -0.3227 179.9919 179.1965 -0.4889 -0.0165 179.6689 179.8775 -0.4371 -56.9359 122.4009 126.2757 -54.3874 4.0672 -173.1709 -179.2579 3.5041 -179.416 -0.0598 1.2001 -179.4437 179.6132 -2.2053 -1.0464 177.1351 -0.5156 179.5095 -179.8633 0.1618 0.2132 179.7588 -178.0417 1.5039 -0.3629 -179.914 179.6118 0.0607 0.5107 -179.9336 -179.0294 0.5262 -178.4748 0.1431 0.1334 178.7512 178.7923 -1.7309 0.1594 179.6362 -0.348 179.4046 -178.9788 0.7738 -0.238 179.5207 -179.7057 0.053 0.2692 -179.7113 -179.4822 0.5373 0.023 -179.9965 -179.735 0.2456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00298 0.00622 0.00724 0.00879 0.01247 0.01403 0.01506 0.01676 0.01682 0.01759 0.01817 0.01839 0.01853 0.01887 0.01915 0.01926 0.02110 0.02257 0.02291 0.02337 0.02367 0.02498 0.02508 0.02521 0.02637 0.02650 0.02672 0.02767 0.02831 0.02856 0.02868 0.02975 0.02990 0.03013 0.03034 0.03051 0.03071 0.03379 0.03641 0.06677 0.10759 0.10768 0.10817 0.10843 0.11217 0.11499 0.11548 0.11810 0.11923 0.12083 0.12118 0.12193 0.12476 0.12560 0.12625 0.12677 0.13207 0.16445 0.16915 0.16990 0.18004 0.18548 0.18745 0.18897 0.19069 0.19239 0.19249 0.19326 0.19494 0.19825 0.19944 0.20205 0.21070 0.21889 0.24705 0.26296 0.26481 0.27136 0.29644 0.30196 0.30260 0.32763 0.33405 0.34508 0.34727 0.35825 0.36266 0.36277 0.36347 0.36399 0.36433 0.36455 0.36474 0.36501 0.36624 0.36628 0.36635 0.36701 0.36822 0.36931 0.36997 0.37233 0.38272 0.40194 0.43206 0.43396 0.43705 0.44182 0.44496 0.46114 0.49000 0.49024 0.49095 0.49150 0.49200 0.50557 0.52628 0.52712 0.52741 0.55197 0.56247 0.66534 0.89418 Angle between quadratic step and forces= 64.86 degrees. 1 2 0.00023667 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 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 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 2.43802 2.59742 2.81852 2.75202 2.28994 2.82478 2.81807 2.75783 2.57582 2.65092 2.65183 2.63298 2.06434 2.63261 2.06481 2.63636 2.06428 2.63609 2.06419 2.06441 2.80784 2.55464 2.65367 2.65204 2.62729 2.06601 2.63651 3.30867 2.63492 2.06306 2.62973 2.06207 2.06353 2.64948 2.65018 2.63396 2.06394 2.62939 2.06297 2.63547 2.06398 2.63889 2.06419 2.06457 2.06624 2.06381 2.20855 2.04810 2.17486 2.06021 2.13936 2.00756 2.13208 2.02401 2.08495 2.17299 2.12247 2.08938 2.07130 2.10461 2.09334 2.08499 2.10619 2.08969 2.08716 2.09845 2.08800 2.09670 2.09686 2.08850 2.09782 2.08886 2.09711 2.09720 2.03199 2.09641 2.15342 2.06041 2.17256 2.05016 2.12277 2.06848 2.09188 2.11867 2.11873 2.04537 2.08994 2.09148 2.10177 2.09150 2.08559 2.10606 2.09314 2.10370 2.08632 2.11730 2.08680 2.07883 2.10068 2.09937 2.08288 2.10217 2.07546 2.10551 2.09639 2.08932 2.09747 2.09599 2.09081 2.09637 2.09229 2.09523 2.09566 2.21834 2.01280 2.05114 2.18805 2.03001 2.06146 3.12329 -0.01183 -2.20896 1.02889 2.72761 -0.38958 -0.42002 2.74598 -0.59919 2.63646 2.54891 -0.49862 2.16534 -1.03036 -0.88043 2.20705 -2.45570 0.69479 0.63479 -2.49791 -2.70678 0.38751 0.48881 -2.70008 -3.04324 0.00276 0.04260 3.08859 -3.12333 0.04196 0.00946 -3.10843 3.11755 -0.00542 -0.01541 -3.13838 0.00096 -3.13229 3.11896 -0.01428 0.01095 -3.12880 3.13395 -0.00580 -0.00563 3.14145 3.12757 -0.00853 -0.00029 3.13581 3.13945 -0.00763 -0.99372 2.13630 2.20393 -0.94924 0.07099 -3.02240 -3.12864 0.06116 -3.13140 -0.00104 0.02095 -3.13188 3.13484 -0.03849 -0.01826 3.09159 -0.00900 3.13303 -3.13921 0.00282 0.00372 3.13738 -3.10741 0.02625 -0.00633 -3.14009 3.13482 0.00106 0.00891 -3.14043 -3.12465 0.00918 -3.11497 0.00250 0.00233 3.11980 3.12051 -0.03021 0.00278 3.13524 -0.00607 3.13120 -3.12377 0.01350 -0.00415 3.13323 -3.13646 0.00092 0.00470 -3.13655 -3.13256 0.00938 0.00040 -3.14153 -3.13697 0.00429 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00000 0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00006 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00008 0.00008 0.00002 0.00002 0.00015 0.00016 -0.00000 0.00001 -0.00013 -0.00015 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00006 -0.00007 -0.00005 -0.00006 0.00013 0.00010 0.00012 0.00009 0.00001 0.00002 0.00002 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00030 0.00027 0.00027 0.00024 -0.00008 -0.00005 -0.00005 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00007 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.43801 2.59741 2.81851 2.75201 2.28994 2.82477 2.81807 2.75783 2.57582 2.65092 2.65183 2.63298 2.06434 2.63261 2.06482 2.63636 2.06428 2.63610 2.06419 2.06441 2.80786 2.55465 2.65368 2.65203 2.62728 2.06601 2.63651 3.30867 2.63492 2.06306 2.62973 2.06207 2.06353 2.64948 2.65018 2.63396 2.06394 2.62939 2.06297 2.63547 2.06398 2.63889 2.06419 2.06457 2.06623 2.06381 2.20860 2.04812 2.17482 2.06023 2.13938 2.00750 2.13212 2.02401 2.08497 2.17297 2.12248 2.08937 2.07130 2.10461 2.09334 2.08499 2.10619 2.08968 2.08716 2.09845 2.08801 2.09670 2.09686 2.08851 2.09782 2.08886 2.09711 2.09720 2.03202 2.09640 2.15341 2.06038 2.17258 2.05017 2.12276 2.06846 2.09190 2.11866 2.11877 2.04534 2.08994 2.09150 2.10174 2.09150 2.08560 2.10606 2.09314 2.10368 2.08634 2.11730 2.08680 2.07883 2.10068 2.09938 2.08288 2.10218 2.07546 2.10551 2.09639 2.08932 2.09746 2.09599 2.09081 2.09637 2.09229 2.09523 2.09566 2.21835 2.01281 2.05112 2.18801 2.03003 2.06148 3.12321 -0.01175 -2.20895 1.02891 2.72776 -0.38942 -0.42002 2.74598 -0.59933 2.63631 2.54894 -0.49861 2.16532 -1.03035 -0.88045 2.20706 -2.45576 0.69472 0.63474 -2.49797 -2.70665 0.38761 0.48892 -2.69999 -3.04323 0.00278 0.04262 3.08863 -3.12333 0.04197 0.00946 -3.10842 3.11755 -0.00541 -0.01541 -3.13838 0.00095 -3.13229 3.11895 -0.01429 0.01095 -3.12880 3.13395 -0.00581 -0.00563 3.14146 3.12757 -0.00853 -0.00029 3.13581 3.13946 -0.00763 -0.99342 2.13657 2.20420 -0.94900 0.07090 -3.02245 -3.12869 0.06114 -3.13143 -0.00108 0.02094 -3.13189 3.13491 -0.03848 -0.01822 3.09157 -0.00902 3.13302 -3.13923 0.00282 0.00368 3.13734 -3.10740 0.02626 -0.00631 -3.14006 3.13483 0.00108 0.00892 -3.14044 -3.12464 0.00918 -3.11496 0.00250 0.00233 3.11979 3.12050 -0.03022 0.00278 3.13524 -0.00608 3.13120 -3.12376 0.01351 -0.00415 3.13323 -3.13645 0.00093 0.00470 -3.13656 -3.13256 0.00937 0.00040 -3.14153 -3.13697 0.00429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001421 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.868958e-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 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 24 28 28 29 29 30 30 31 31 33 33 35 39 41 2 3 28 41 4 17 6 39 41 7 8 9 10 11 12 13 14 13 15 16 18 39 19 20 21 22 23 43 24 25 24 26 27 29 30 31 32 33 34 35 36 35 37 38 40 42 1.2901 1.3745 1.4915 1.4563 1.2118 1.4948 1.4913 1.4594 1.3631 1.4028 1.4033 1.3933 1.0924 1.3931 1.0927 1.3951 1.0924 1.395 1.0923 1.0924 1.4858 1.3519 1.4043 1.4034 1.3903 1.0933 1.3952 1.7509 1.3943 1.0917 1.3916 1.0912 1.092 1.402 1.4024 1.3938 1.0922 1.3914 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0934 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 28 1 1 4 6 6 39 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 24 20 20 24 21 21 23 2 2 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 39 39 39 41 41 41 3 28 41 41 4 17 17 39 41 41 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 39 39 19 20 20 21 22 22 23 43 43 24 25 25 24 26 26 23 27 27 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 17 40 40 5 42 42 126.5408 117.3477 124.6101 118.0412 122.5764 115.0249 122.1592 115.9672 119.4587 124.503 121.6084 119.7127 118.6769 120.5853 119.9397 119.4612 120.676 119.7303 119.5852 120.2324 119.6338 120.1321 120.1411 119.6623 120.1964 119.6829 120.1557 120.1606 116.4245 120.1157 123.3819 118.0529 124.4787 117.4652 121.6258 118.5154 119.8556 121.3909 121.3945 117.1909 119.7446 119.833 120.4224 119.8341 119.4958 120.6685 119.9278 120.5334 119.5372 121.3124 119.565 119.1081 120.3601 120.2851 119.3405 120.4457 118.9154 120.6368 120.1142 119.7095 120.1759 120.0915 119.7947 120.1134 119.8793 120.0481 120.0726 127.1016 115.3248 117.5215 125.3658 116.3109 118.1132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 1 1 41 41 1 1 28 28 1 1 4 4 39 39 41 41 6 6 41 41 6 6 39 39 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 39 39 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 43 43 19 19 25 25 20 20 26 26 2 2 30 30 2 2 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 2 2 3 3 28 28 28 28 41 41 41 41 17 17 17 17 6 6 6 6 39 39 39 39 41 41 41 41 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 39 39 39 39 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 28 41 4 17 29 30 29 30 5 42 5 42 18 39 18 39 7 8 7 8 17 40 17 40 2 42 2 42 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 40 5 40 21 22 21 22 23 43 23 43 24 25 24 25 24 26 24 26 23 27 23 27 21 27 21 27 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 178.9514 -0.6778 -126.5642 58.9511 156.2805 -22.3214 -24.0653 157.3328 -34.3313 151.0579 146.0419 -28.5689 124.0651 -59.0351 -50.4451 126.4547 -140.7011 39.8084 36.3708 -143.1197 -155.0873 22.2029 28.0066 -154.7032 -174.3646 0.158 2.4407 176.9633 -178.9538 2.4042 0.5418 -178.1002 178.6226 -0.3105 -0.8828 -179.8159 0.0549 -179.4667 178.7034 -0.8183 0.6276 -179.267 179.5621 -0.3324 -0.3227 179.9919 179.1965 -0.4889 -0.0165 179.6689 179.8775 -0.4371 -56.9359 122.4009 126.2757 -54.3874 4.0672 -173.1709 -179.2579 3.5041 -179.416 -0.0598 1.2001 -179.4437 179.6132 -2.2053 -1.0464 177.1351 -0.5156 179.5095 -179.8633 0.1618 0.2132 179.7588 -178.0417 1.5039 -0.3629 -179.914 179.6118 0.0607 0.5107 -179.9336 -179.0294 0.5262 -178.4748 0.1431 0.1334 178.7512 178.7923 -1.7309 0.1594 179.6362 -0.348 179.4046 -178.9788 0.7738 -0.238 179.5207 -179.7057 0.053 0.2692 -179.7113 -179.4822 0.5373 0.023 -179.9965 -179.735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 43 43 43 1.00e+00 60 F 0.000000 1.290144 0.000000 1.374493 2.380194 0.000000 2.269635 3.345264 1.211785 0.000000 3.046692 2.505318 2.986282 3.957809 0.000000 4.515856 3.847765 4.384672 5.236860 1.491261 0.000000 5.335433 4.396818 5.487694 6.402501 2.526770 1.402808 0.000000 5.389438 4.957018 4.922388 5.575819 2.503506 1.403287 2.413789 0.000000 6.695936 5.773388 6.758042 7.604746 3.803857 2.428626 1.393312 2.785354 0.000000 5.119991 4.019879 5.542093 6.536142 2.749078 2.165837 1.092402 3.407820 2.152176 0.000000 6.738553 6.209815 6.307541 6.922441 3.789011 2.429970 2.787451 1.393119 2.412397 3.879618 0.000000 5.211384 5.043487 4.484743 4.988175 2.706559 2.164230 3.406771 1.092653 3.877969 4.315366 2.153542 0.000000 7.305179 6.557209 7.111001 7.833038 4.300531 2.809537 2.417661 2.416264 1.395103 3.403350 1.394961 3.403453 0.000000 7.431207 6.400615 7.634276 8.517181 4.679065 3.414802 2.154001 3.877654 1.092369 2.470758 3.404450 4.970288 2.160933 0.000000 7.497441 7.090659 6.909046 7.401197 4.656683 3.416009 3.879752 2.154096 3.404892 4.971935 1.092323 2.473164 2.161451 4.310499 0.000000 8.393414 7.630249 8.186397 8.877841 5.392943 3.901973 3.407923 3.406875 2.161240 4.303808 2.161164 4.304811 1.092436 2.492268 2.493241 0.000000 2.421143 3.026747 1.494810 2.373012 2.517443 3.762213 4.974906 4.131562 6.165364 5.184097 5.508993 3.626653 6.393222 7.099661 6.059842 7.451615 0.000000 3.559766 4.369511 2.533577 2.988342 3.883695 4.961844 6.205630 5.085442 7.305313 6.475278 6.383745 4.402603 7.386706 8.265050 6.767900 8.394706 1.485844 0.000000 3.796630 4.755581 3.069521 3.465299 4.866995 6.079349 7.215557 6.371203 8.393341 7.323514 7.682162 5.763557 8.603052 9.288939 8.118216 9.627269 2.478348 1.404263 0.000000 4.837245 5.580442 3.669611 3.877516 4.614007 5.384396 6.700597 5.138625 7.615489 7.160920 6.288416 4.279216 7.442607 8.633948 6.451518 8.362037 2.556981 1.403397 2.399861 0.000000 5.151444 6.137042 4.390020 4.592647 6.164099 7.284550 8.438543 7.440442 9.553303 8.591415 8.687396 6.754811 9.669418 10.461840 9.016758 10.652877 3.774388 2.439754 1.390302 2.781351 0.000000 3.209604 4.186317 2.856802 3.384388 4.817194 6.161479 7.179791 6.677214 8.447433 7.128012 8.026703 6.199256 8.825420 9.272708 8.581282 9.883064 2.648279 2.152459 1.093285 3.389462 2.154430 0.000000 5.966302 6.802688 4.832816 4.913648 5.969443 6.716953 8.005150 6.415281 8.878970 8.457303 7.480989 5.539573 8.652375 9.886853 7.546880 9.523454 3.829407 2.440447 2.778405 1.395179 2.411810 3.871689 0.000000 6.096202 7.037524 5.124868 5.214486 6.631138 7.558650 8.786734 7.457778 9.769113 9.097060 8.597068 6.658696 9.689524 10.731199 8.762491 10.603939 4.302742 2.818495 2.408461 2.411396 1.394338 3.399724 1.391593 0.000000 5.647897 6.658709 5.069905 5.255906 6.978630 8.164831 9.255815 8.420024 10.414483 9.315312 9.682316 7.780381 10.611875 11.281592 10.053235 11.607829 4.631174 3.423297 2.152894 3.873038 1.091722 2.477662 3.404205 2.162791 0.000000 6.930794 7.725314 5.739746 5.744566 6.666201 7.240093 8.537954 6.742581 9.284919 9.091612 7.670546 5.812032 8.903088 10.311665 7.582934 9.693855 4.707618 3.421511 3.869481 2.153229 3.405740 4.962747 1.091201 2.162485 4.313185 0.000000 7.138689 8.100634 6.184211 6.209644 7.708388 8.599965 9.819718 8.447130 10.767453 10.139988 9.536190 7.629847 10.644419 11.726544 9.640973 11.526838 5.394653 3.910437 3.402383 3.398891 2.164174 4.307049 2.151095 1.091973 2.501921 2.486554 0.000000 2.378441 1.491494 3.701996 4.563086 3.751943 4.915685 5.112138 6.168195 6.453910 4.444805 7.317741 6.399123 7.443923 6.874470 8.274913 8.474822 4.410377 5.643948 5.786516 6.929949 7.115013 5.018815 8.080251 8.159205 7.465523 9.049824 9.184097 0.000000 3.629516 2.522666 4.868219 5.826493 4.116693 4.971796 4.785951 6.342297 6.027680 3.896390 7.323840 6.787668 7.193421 6.244094 8.359619 8.155549 5.303940 6.558371 6.750729 7.790803 8.061433 6.012044 8.958549 9.075799 8.411321 9.899726 10.096461 1.402047 0.000000 2.814585 2.501089 4.163259 4.776970 4.976346 6.224033 6.490194 7.411953 7.827046 5.832978 8.605386 7.535509 8.791259 8.242197 9.525144 9.825237 5.151040 6.222769 6.125891 7.570023 7.368653 5.225762 8.615204 8.526838 7.562678 9.630506 9.498550 1.402415 2.417747 0.000000 4.777195 3.799760 6.092136 6.988140 5.505526 6.295403 5.958230 7.681345 7.101789 4.976708 8.597611 8.167029 8.348170 7.158763 9.652785 9.254061 6.606324 7.793387 7.837716 9.070411 9.094237 7.000409 10.184744 10.193560 9.323729 11.156862 11.179233 2.425685 1.393830 2.788845 0.000000 3.970303 2.748003 5.028146 6.071421 3.604105 4.212872 3.845925 5.613281 5.041282 2.891593 6.490392 6.181611 6.254745 5.215964 7.553295 7.189666 5.195971 6.483977 6.837715 7.608622 8.151681 6.228174 8.815714 9.053182 8.596439 9.695795 10.085947 2.168664 1.092192 3.412490 2.151168 0.000000 4.191194 3.783973 5.544269 6.139460 6.172543 7.321892 7.394005 8.582786 8.677839 6.600780 9.709169 8.795685 9.755168 8.951501 10.674698 10.750796 6.483755 7.513582 7.308122 8.881550 8.488377 6.340250 9.884757 9.709628 8.568950 10.919074 10.644253 2.424949 2.789631 1.391415 2.415666 3.881649 0.000000 2.503860 2.688197 3.707281 4.097202 5.167696 6.516731 6.985326 7.575685 8.339621 6.461624 8.838496 7.546285 9.180101 8.860873 9.682889 10.236778 4.895873 5.851554 5.686706 7.185857 6.881061 4.796706 8.171829 8.039562 7.053524 9.187476 8.986777 2.153843 3.402775 1.091677 3.880462 4.309799 2.162387 0.000000 5.004368 4.293383 6.377030 7.123323 6.395962 7.354891 7.168789 8.703101 8.362143 6.242305 9.708281 9.076014 9.560832 8.474409 10.734520 10.496494 7.115824 8.216257 8.087148 9.561403 9.289923 7.147169 10.607614 10.484879 9.398849 11.625707 11.433942 2.802204 2.416266 2.415466 1.394632 3.401305 1.396438 3.409268 0.000000 5.733187 4.675818 7.004611 7.951984 6.056919 6.647286 6.092524 8.049453 7.099879 5.035747 8.835515 8.647339 8.421701 6.995138 9.916153 9.250847 7.384120 8.574173 8.656747 9.807977 9.897354 7.852416 10.927481 10.965557 10.133991 11.875085 11.945043 3.412945 2.155147 3.881029 1.092213 2.470341 3.407343 4.972639 2.160846 0.000000 4.849269 4.654179 6.141615 6.585797 7.113861 8.315088 8.445659 9.537708 9.735409 7.675419 10.694890 9.686344 10.787474 10.022642 11.636208 11.789526 7.191590 8.121670 7.793271 9.499665 8.893111 6.785787 10.430405 10.158927 8.874329 11.479715 11.046332 3.412837 3.881934 2.153979 3.406744 4.973968 1.092320 2.490509 2.161894 4.311418 0.000000 6.071163 5.385882 7.445503 8.164694 7.458191 8.367625 8.092664 9.731096 9.230316 7.121013 10.694407 10.137980 10.473490 9.254163 11.734970 11.374450 8.188603 9.255906 9.061703 10.611551 10.221820 8.089819 11.627779 11.450362 10.262806 12.656655 12.373221 3.894726 3.406374 3.405493 2.159742 4.301285 2.161629 4.312877 1.092524 2.490711 2.491933 0.000000 3.001226 3.033096 2.467755 3.433241 1.459382 2.501897 3.712930 2.955544 4.861775 4.022186 4.313341 2.679167 5.108649 5.802233 4.969016 6.170542 1.351859 2.499128 3.580222 3.199541 4.804139 3.743000 4.529873 5.189170 5.682753 5.262163 6.260589 4.400367 4.984729 5.440323 6.350009 4.608973 6.712448 5.432613 7.103480 6.978896 7.563300 8.175728 0.000000 4.047863 4.052377 3.449510 4.330291 2.165745 2.641458 3.814214 2.763832 4.763780 4.276010 3.976911 2.454074 4.835331 5.724413 4.530174 5.832815 2.095017 2.689173 3.823846 2.997209 4.847750 4.191509 4.227001 5.010655 5.778443 4.828117 6.022531 5.342353 5.774175 6.427919 7.116129 5.267156 7.655202 6.462748 7.956505 7.645613 8.528362 9.006763 1.093407 0.000000 2.433026 1.456304 2.937220 3.903694 1.363063 2.465995 2.990679 3.656693 4.348900 2.764281 4.830250 3.934257 5.113207 5.030043 5.758906 6.181293 3.093499 4.558391 5.293476 5.530333 6.668477 4.973070 6.862840 7.350259 7.351170 7.660753 8.437039 2.527367 2.951770 3.776176 4.333868 2.632824 4.929831 4.077739 5.156749 4.977386 5.884662 6.222764 2.498267 3.395832 0.000000 3.324318 2.173354 3.942743 4.808763 2.110356 2.632511 2.676234 3.898613 3.938550 2.256000 4.850843 4.398529 4.870824 4.457158 5.843571 5.875104 4.168925 5.637317 6.382508 6.558788 7.757587 6.030931 7.908095 8.432229 8.427366 8.670216 9.519016 2.721288 2.755932 3.996702 4.032285 2.295756 4.960101 4.471754 4.976880 4.539427 5.956254 5.982451 3.464331 4.248196 1.092122 0.000000 5.480316 5.989955 4.263571 4.403753 4.418598 4.761934 6.119422 4.101308 6.799985 6.808988 5.064208 3.089381 6.355780 7.872368 5.020557 7.180028 3.168540 2.755919 4.035598 1.750871 4.530426 4.905872 2.691573 3.997310 5.622012 2.799436 4.842098 7.447794 8.206164 8.260770 9.568894 7.866628 9.614632 7.948063 10.206074 10.239906 10.319544 11.287593 3.268169 2.888078 5.543879 6.424537 0.000000 0.1984556 0.1371377 0.0873082 1 -1513.12024331 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.51D-14 1.00D-09 XBig12= 1.51D+02 3.50D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.51D-14 1.00D-09 XBig12= 1.40D+01 3.86D-01. 129 vectors produced by pass 2 Test12= 3.51D-14 1.00D-09 XBig12= 4.48D-01 1.03D-01. 129 vectors produced by pass 3 Test12= 3.51D-14 1.00D-09 XBig12= 6.88D-03 8.83D-03. 129 vectors produced by pass 4 Test12= 3.51D-14 1.00D-09 XBig12= 6.98D-05 5.39D-04. 129 vectors produced by pass 5 Test12= 3.51D-14 1.00D-09 XBig12= 4.99D-07 4.95D-05. 124 vectors produced by pass 6 Test12= 3.51D-14 1.00D-09 XBig12= 3.29D-09 3.46D-06. 58 vectors produced by pass 7 Test12= 3.51D-14 1.00D-09 XBig12= 1.72D-11 2.29D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.00D-09 XBig12= 8.34D-14 1.67D-08. 1 vectors produced by pass 9 Test12= 3.51D-14 1.00D-09 XBig12= 4.54D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.21D-15 Solved reduced A of dimension 960 with 132 vectors. Isotropic polarizability for W= 0.000000 379.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT15734.400S 2025-11-23T19:36:07.000 -10.36887 -10.34401 -10.33581 -10.33297 -10.32799 -10.32067 -10.32003 -10.31759 -10.31581 -10.31520 -10.31286 -10.31233 -10.30989 -10.30985 -10.30934 -10.30910 -10.30852 -10.30727 -10.30726 -10.30671 -10.30646 -10.30639 -9.59219 -7.34599 -7.33637 -7.33610 -1.14412 -1.04064 -0.99901 -0.96901 -0.95935 -0.93997 -0.93001 -0.90240 -0.86852 -0.84581 -0.84557 -0.84250 -0.83299 -0.82613 -0.77113 -0.76490 -0.71544 -0.70793 -0.70195 -0.69599 -0.68932 -0.67621 -0.65166 -0.63195 -0.62863 -0.60605 -0.60419 -0.57391 -0.56708 -0.55452 -0.55263 -0.54599 -0.54533 -0.53990 -0.53299 -0.52887 -0.52218 -0.51701 -0.51208 -0.50967 -0.50841 -0.49904 -0.48569 -0.47628 -0.47099 -0.47014 -0.45225 -0.44733 -0.44061 -0.43798 -0.43127 -0.42888 -0.42732 -0.42265 -0.40467 -0.39487 -0.37902 -0.36403 -0.34252 -0.33960 -0.33912 -0.33717 -0.33106 -0.32773 -0.30984 -0.02096 0.00453 0.03819 0.04658 0.05129 0.05359 0.05674 0.07742 0.11214 0.13359 0.14182 0.15692 0.16233 0.17045 0.17452 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0.89773 0.91491 0.92120 0.93022 0.93459 0.93939 0.94875 0.95903 0.97592 0.98682 0.99488 1.01021 1.01746 1.02959 1.03517 1.04322 1.05567 1.06796 1.08008 1.08851 1.12477 1.13795 1.14196 1.14609 1.16016 1.16720 1.19112 1.19830 1.21233 1.22077 1.23868 1.25452 1.27573 1.27642 1.28380 1.28794 1.29427 1.31179 1.32444 1.32787 1.33527 1.34155 1.34620 1.35019 1.35613 1.36354 1.36506 1.37178 1.37904 1.38307 1.38551 1.38779 1.39491 1.39784 1.40821 1.42811 1.45691 1.47786 1.51508 1.53967 1.56282 1.57419 1.57871 1.60064 1.61604 1.62461 1.65451 1.67170 1.70872 1.71949 1.72668 1.73976 1.75177 1.75511 1.75888 1.76179 1.77380 1.77509 1.78443 1.79225 1.79753 1.80438 1.80655 1.81425 1.81669 1.82069 1.82733 1.83080 1.83511 1.83906 1.84240 1.84344 1.85286 1.85472 1.85644 1.85766 1.86591 1.87762 1.88748 1.89688 1.90300 1.90611 1.92182 1.92709 1.93309 1.93818 1.96389 1.97005 1.97714 1.98877 1.99881 2.00757 2.01431 2.02438 2.03182 2.03429 2.04221 2.05310 2.06200 2.06538 2.06656 2.07054 2.07314 2.07734 2.09046 2.11032 2.11695 2.13836 2.14715 2.15488 2.17077 2.18366 2.18742 2.19241 2.19960 2.22221 2.22362 2.23352 2.23827 2.24219 2.24745 2.25282 2.25635 2.27512 2.29949 2.32098 2.32406 2.34173 2.35634 2.35876 2.36673 2.37547 2.37702 2.38387 2.38583 2.38912 2.39828 2.40046 2.40810 2.42095 2.42886 2.42996 2.43571 2.44009 2.46475 2.48678 2.49791 2.52646 2.54413 2.59404 2.59530 2.61061 2.62447 2.64765 2.66333 2.66726 2.68137 2.69783 2.70223 2.70433 2.71421 2.71950 2.73178 2.73373 2.74578 2.75397 2.77549 2.80372 2.80833 2.81674 2.81812 2.82264 2.82566 2.83462 2.84730 2.86567 2.89867 2.90615 2.91263 2.92319 2.94959 2.95935 2.96629 2.96770 2.97294 3.04052 3.05654 3.09644 3.13491 3.14882 3.15538 3.16408 3.19098 3.22536 3.24321 3.25166 3.28756 3.35718 3.37353 3.40221 3.48279 3.58890 3.66283 3.71348 3.72759 3.74060 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 N C C O C C C C C H C H C H H H C C C C C H C C H H H C C C C H C H C H H H C H C H Cl -0.158855 0.042007 0.193465 -0.239794 0.036868 0.019357 -0.059109 -0.043240 -0.036063 0.043280 -0.034804 0.027355 -0.029346 0.048068 0.048973 0.050674 -0.133834 0.037650 -0.047065 0.009746 -0.020037 0.051013 -0.012552 -0.027694 0.054238 0.046049 0.058345 0.025390 -0.047546 -0.039822 -0.036922 0.046537 -0.035162 0.037748 -0.022158 0.048379 0.050451 0.052362 0.036245 0.055783 -0.067905 0.065051 -0.093125 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 11 13 17 18 19 20 21 23 24 28 29 30 31 33 35 39 41 43 N C C O C C C C C C C C C C C C C C C C C C C C C C Cl -0.158855 0.042007 0.193465 -0.239794 0.036868 0.019357 -0.015829 -0.015886 0.012004 0.014169 0.021327 -0.133834 0.037650 0.003949 0.009746 0.034201 0.033497 0.030651 0.025390 -0.001009 -0.002075 0.011457 0.015290 0.030204 0.092028 -0.002854 -0.093125 0.00000 342.591 78.475 395.302 105.318 -69.502 401.039 273.090 52.135 328.978 63.939 -38.366 327.488 -5.5789 0.0012 0.0017 0.0020 4.0583 7.2941 16.6593 32.6780 43.6740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3897 32.6216 43.6700 48.0907 49.8128 52.5919 84.8163 87.3327 115.1143 147.2356 155.3254 165.7210 210.3809 241.4196 253.6377 271.7623 289.3563 305.2779 340.8186 368.3747 407.0897 419.1258 423.7106 425.7816 439.6598 471.3192 501.1825 517.4132 531.1867 553.3502 596.5073 630.3627 633.0451 651.6939 655.4662 668.8970 696.7194 709.3252 721.8308 725.6349 726.6324 766.6905 781.6825 792.1641 802.7807 809.2963 815.0428 863.2775 879.9597 882.9499 907.5336 926.7159 928.3178 963.1070 974.6942 978.4474 1001.3903 1005.6629 1017.8998 1020.2386 1025.7465 1029.7944 1040.8770 1047.9068 1050.3650 1052.0878 1060.9791 1070.1161 1076.4235 1089.8660 1110.1309 1115.4338 1119.9617 1156.2235 1167.0071 1168.2973 1171.9758 1193.5622 1200.7308 1250.3264 1269.6066 1281.3435 1299.9673 1327.6377 1332.0342 1340.2240 1354.8320 1366.7949 1374.5683 1400.4008 1424.0522 1474.1431 1487.8634 1491.4830 1528.0731 1540.7787 1542.7942 1627.7880 1653.7683 1665.5878 1668.6947 1685.9752 1692.9663 1693.4969 1717.7062 1725.6974 1826.0741 3204.3832 3204.9527 3205.3433 3207.4164 3208.9839 3214.0272 3215.2746 3219.2641 3220.4002 3221.9208 3223.2588 3228.4342 3229.6476 3230.0648 3233.4546 3237.2730 8.9302 6.7917 4.0682 4.9581 4.0229 5.4966 6.5028 6.8878 5.4787 7.7274 6.6557 5.6134 7.1153 5.7119 6.4309 5.0191 4.6236 7.0629 5.7444 5.4871 5.9994 4.7275 2.9020 3.2962 7.6768 3.4607 5.2421 3.5927 4.1461 6.2203 7.3788 6.0924 6.3511 5.2739 4.4412 5.7544 5.7120 3.7715 3.4708 1.6841 1.6164 3.7688 1.6626 2.0851 3.3078 5.5413 2.2852 5.7577 1.2492 1.2575 1.4102 5.1953 1.7121 1.5108 1.5039 1.4943 1.5155 4.3643 5.5340 5.2735 1.3878 1.3964 1.3634 1.3756 2.4072 1.6800 2.1748 2.3241 2.2672 2.7351 1.5121 1.5281 2.2853 1.4904 1.0787 1.0895 1.0977 1.1185 1.1173 3.5916 2.0142 1.7220 1.8543 2.9312 1.6823 2.0312 3.5460 3.0340 5.9323 2.2790 2.5864 2.4548 2.4942 2.5633 2.9411 2.5738 2.6083 9.2402 6.6633 6.2687 6.3916 6.7993 6.3506 6.3320 7.3834 10.6025 13.0590 1.0885 1.0912 1.0902 1.0873 1.0902 1.0910 1.0935 1.0903 1.0938 1.0960 1.0935 1.0976 1.0958 1.1016 1.1000 1.1011 0.0014 0.0043 0.0046 0.0068 0.0059 0.0090 0.0276 0.0310 0.0428 0.0987 0.0946 0.0908 0.1855 0.1961 0.2438 0.2184 0.2281 0.3878 0.3931 0.4387 0.5858 0.4893 0.3070 0.3521 0.8743 0.4529 0.7758 0.5667 0.6893 1.1222 1.5469 1.4263 1.4996 1.3197 1.1242 1.5170 1.6336 1.1180 1.0655 0.5225 0.5028 1.3053 0.5985 0.7709 1.2560 2.1383 0.8944 2.5281 0.5699 0.5776 0.6843 2.6288 0.8693 0.8256 0.8418 0.8429 0.8954 2.6006 3.3783 3.2341 0.8603 0.8725 0.8703 0.8900 1.5647 1.0956 1.4424 1.5681 1.5478 1.9141 1.0980 1.1202 1.6889 1.1739 0.8656 0.8762 0.8883 0.9388 0.9491 3.3081 1.9129 1.6658 1.8463 3.0440 1.7586 2.1495 3.8350 3.3394 6.6040 2.6332 3.0903 3.1431 3.2532 3.3596 4.0463 3.6000 3.6579 14.4254 10.7372 10.2462 10.4861 11.3871 10.7242 10.6994 12.8353 18.6032 25.6564 6.5854 6.6040 6.5995 6.5904 6.6146 6.6399 6.6605 6.6576 6.6835 6.7035 6.6937 6.7402 6.7340 6.7714 6.7761 6.7989 0.5831 1.9140 0.1541 1.0007 0.4471 0.6441 2.8554 2.9821 2.1171 3.8696 7.1939 1.8516 6.0991 1.1276 2.0227 2.0432 0.7327 0.5165 0.6950 1.0747 12.2524 4.2180 1.3589 2.0689 1.7976 8.3954 6.1769 19.4464 4.5845 6.9025 15.7380 1.5304 0.1146 25.7690 8.5732 9.1981 3.7704 17.5237 19.4139 64.8858 56.9275 9.8812 44.0294 100.1671 21.6739 22.6079 12.2735 7.1346 2.1278 1.5487 0.5432 31.6368 47.5278 24.7784 8.6663 2.7131 3.6037 2.8044 3.1884 4.9812 0.9494 2.1027 0.5974 1.4237 25.9410 19.3650 8.3805 33.4959 8.3724 9.5268 11.7723 15.3806 16.1348 4.3539 0.1290 0.5777 0.5639 9.7580 3.4640 83.1618 165.0852 16.0113 16.4750 92.9901 0.5519 55.6579 80.2014 0.5838 20.3790 8.0107 182.1432 18.0316 5.5520 42.2731 54.4660 4.9231 15.8053 232.2777 2.9057 16.8812 23.1315 3.9660 38.6937 2.0895 98.4447 420.2717 648.2060 1.3876 0.7090 1.1598 0.4535 0.1163 3.0104 2.9839 1.7433 7.9852 17.1753 1.9420 7.3420 3.0515 12.8593 9.3517 5.7905 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.05 -0.01 -0.03 0.09 0.01 -0.04 0.03 -0.02 -0.01 0.03 -0.03 -0.04 0.05 -0.02 -0.07 0.03 -0.06 -0.05 0.05 -0.04 -0.10 0.05 -0.00 -0.06 0.04 -0.08 -0.08 0.02 -0.07 -0.03 0.05 -0.07 -0.10 0.06 -0.03 -0.12 0.03 -0.10 -0.08 0.05 -0.08 -0.12 0.03 -0.02 -0.03 0.04 -0.05 -0.02 0.12 -0.20 -0.10 -0.04 0.08 0.06 0.13 -0.24 -0.08 0.18 -0.30 -0.16 -0.03 0.04 0.08 0.06 -0.13 0.00 0.20 -0.37 -0.14 -0.09 0.13 0.14 0.06 -0.16 0.01 -0.03 0.01 0.02 -0.04 0.02 0.02 -0.05 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