Gaussian 16 GINC-EXP-2-05 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;25;28;29;30;31;33;35;39;41;43;1;4;10;12;14;15;16;22;24;26;27;32;34;36;37;38;40;42/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Cl0/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;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;7.0028,2.2094,1.927; g16 Output=668.log nprocshared=44 mem=120GB chk=668.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 25 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 24 25 26 25 27 43 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 1.0925 1.3953 1.0923 1.3951 1.0924 1.76 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 25 20 20 25 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 25 25 25 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 24 24 25 26 26 25 27 27 23 43 43 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 24 24 19 19 26 26 20 20 27 27 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 25 25 25 25 25 25 25 25 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 24 23 24 25 26 25 26 25 27 25 27 23 43 23 43 21 43 21 43 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 10 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00856 0.00878 0.01033 0.01569 0.01640 0.01688 0.01695 0.01732 0.01861 0.01897 0.01952 0.02055 0.02063 0.02073 0.02106 0.02108 0.02114 0.02117 0.02119 0.02127 0.02146 0.02147 0.02148 0.02151 0.02152 0.02154 0.02160 0.02161 0.02162 0.02165 0.02166 0.02168 0.02168 0.02173 0.02175 0.02257 0.02650 0.03488 0.06722 0.14856 0.15744 0.15948 0.15992 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16043 0.16138 0.20183 0.21615 0.21892 0.22000 0.22000 0.22000 0.22008 0.22048 0.23430 0.23478 0.23538 0.24057 0.24318 0.24811 0.24902 0.24987 0.24998 0.25007 0.25045 0.25136 0.26045 0.31679 0.31821 0.33295 0.33447 0.34294 0.34395 0.34467 0.34474 0.34522 0.34523 0.34532 0.34534 0.34539 0.34539 0.34540 0.34544 0.34556 0.34566 0.34594 0.34619 0.34992 0.35902 0.36754 0.41733 0.41805 0.41964 0.41985 0.42058 0.42188 0.45441 0.45470 0.45581 0.45863 0.45875 0.46030 0.46442 0.46476 0.46519 0.46744 0.46895 0.47344 0.50870 0.52510 0.58191 0.68103 0.97939 -1.53042279e-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 2.43799 2.59613 2.81827 2.75112 2.29026 2.82723 2.81883 2.75477 2.57708 2.65063 2.65207 2.63313 2.06440 2.63284 2.06553 2.63627 2.06429 2.63625 2.06426 2.06440 2.79933 2.56066 2.65138 2.64994 2.62840 2.06458 2.62972 2.06374 2.63372 2.06178 2.63320 2.06196 3.29928 2.64930 2.65009 2.63398 2.06391 2.62946 2.06300 2.63549 2.06399 2.63889 2.06420 2.06457 2.06672 2.06379 2.20499 2.04979 2.17129 2.06209 2.13881 2.00681 2.13453 2.02221 2.08305 2.17642 2.12107 2.09066 2.07144 2.10478 2.09230 2.08587 2.10590 2.09040 2.08668 2.09830 2.08818 2.09667 2.09697 2.08890 2.09731 2.08891 2.09727 2.09699 2.05481 2.07589 2.14846 2.09214 2.12333 2.06767 2.11388 2.09582 2.07339 2.11274 2.09814 2.07207 2.07939 2.10279 2.10101 2.08039 2.10184 2.10090 2.11223 2.08510 2.08584 2.11693 2.08721 2.07885 2.10078 2.09876 2.08341 2.10214 2.07577 2.10523 2.09631 2.08947 2.09740 2.09600 2.09082 2.09635 2.09228 2.09538 2.09553 2.22400 2.00574 2.05289 2.18465 2.03268 2.06215 3.11068 -0.02433 -2.16437 1.05925 2.72864 -0.39082 -0.41911 2.74462 -0.59254 2.64359 2.55568 -0.49138 2.18157 -1.05328 -0.87821 2.17011 -2.43366 0.71418 0.65193 -2.48342 -2.70977 0.39477 0.49120 -2.68744 -3.04254 0.00306 0.03775 3.08335 -3.12751 0.03803 0.00790 -3.10973 3.12161 0.00181 -0.01391 -3.13371 0.00129 -3.13181 3.11902 -0.01409 0.01074 -3.12841 3.13059 -0.00857 -0.00465 3.14157 3.12841 -0.00855 -0.00133 3.13563 3.13782 -0.00841 -0.62629 2.52557 2.61275 -0.51858 0.07929 -3.02438 3.12233 0.01866 -3.11883 0.00780 0.01283 3.13945 3.12210 -0.04295 -0.00937 3.10876 -0.00741 3.13291 -3.13422 0.00610 0.00060 3.13187 -3.11788 0.01339 -0.00172 -3.13748 3.14114 0.00538 0.00508 3.14084 -3.12619 0.00957 -3.11738 0.00070 0.00218 3.12026 3.12283 -0.02838 0.00289 3.13486 -0.00599 3.13140 -3.12427 0.01312 -0.00416 3.13295 -3.13597 0.00114 0.00472 -3.13650 -3.13265 0.00931 0.00034 3.14156 -3.13676 0.00447 0.00000 0.00001 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 -0.00001 -0.00000 -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 -0.00000 -0.00000 0.00000 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0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00003 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 -0.00001 -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 -0.00007 -0.00000 0.00002 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -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 -0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00015 -0.00014 0.00014 0.00014 -0.00001 -0.00004 -0.00002 -0.00004 0.00001 0.00004 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00005 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00004 0.00001 0.00007 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00031 -0.00028 -0.00030 -0.00008 -0.00005 -0.00009 -0.00006 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 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 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 2.43800 2.59616 2.81827 2.75113 2.29024 2.82722 2.81883 2.75477 2.57708 2.65063 2.65207 2.63313 2.06440 2.63283 2.06553 2.63627 2.06429 2.63625 2.06426 2.06440 2.79932 2.56065 2.65138 2.64994 2.62840 2.06458 2.62972 2.06374 2.63373 2.06178 2.63320 2.06197 3.29929 2.64930 2.65010 2.63398 2.06391 2.62946 2.06300 2.63549 2.06399 2.63888 2.06420 2.06457 2.06672 2.06379 2.20492 2.04978 2.17131 2.06207 2.13880 2.00680 2.13454 2.02221 2.08306 2.17642 2.12107 2.09066 2.07144 2.10478 2.09230 2.08586 2.10590 2.09040 2.08668 2.09830 2.08818 2.09667 2.09697 2.08890 2.09731 2.08891 2.09727 2.09699 2.05481 2.07591 2.14844 2.09215 2.12331 2.06768 2.11387 2.09581 2.07341 2.11273 2.09813 2.07209 2.07939 2.10279 2.10100 2.08039 2.10185 2.10089 2.11224 2.08509 2.08584 2.11693 2.08720 2.07884 2.10078 2.09876 2.08341 2.10214 2.07577 2.10523 2.09631 2.08947 2.09740 2.09600 2.09082 2.09635 2.09228 2.09538 2.09553 2.22397 2.00577 2.05288 2.18466 2.03267 2.06214 3.11053 -0.02448 -2.16424 1.05939 2.72863 -0.39085 -0.41913 2.74458 -0.59253 2.64363 2.55569 -0.49133 2.18158 -1.05329 -0.87821 2.17011 -2.43370 0.71413 0.65192 -2.48344 -2.70974 0.39477 0.49121 -2.68747 -3.04250 0.00307 0.03782 3.08339 -3.12751 0.03803 0.00791 -3.10973 3.12161 0.00182 -0.01392 -3.13372 0.00129 -3.13181 3.11902 -0.01409 0.01074 -3.12841 3.13059 -0.00857 -0.00466 3.14158 3.12841 -0.00855 -0.00133 3.13563 3.13782 -0.00841 -0.62658 2.52525 2.61247 -0.51888 0.07922 -3.02442 3.12224 0.01860 -3.11883 0.00779 0.01285 3.13947 3.12210 -0.04296 -0.00939 3.10873 -0.00742 3.13291 -3.13422 0.00610 0.00060 3.13187 -3.11786 0.01340 -0.00173 -3.13748 3.14113 0.00538 0.00509 3.14084 -3.12618 0.00957 -3.11740 0.00068 0.00218 3.12026 3.12285 -0.02836 0.00289 3.13486 -0.00599 3.13140 -3.12428 0.01312 -0.00416 3.13295 -3.13596 0.00114 0.00472 -3.13649 -3.13266 0.00931 0.00034 3.14155 -3.13676 0.00446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001261 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.998434e-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 25 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 24 25 26 25 27 43 29 30 31 32 33 34 35 36 35 37 38 40 42 1.2901 1.3738 1.4914 1.4558 1.212 1.4961 1.4917 1.4578 1.3637 1.4027 1.4034 1.3934 1.0924 1.3932 1.093 1.3951 1.0924 1.395 1.0924 1.0924 1.4813 1.355 1.403 1.4023 1.3909 1.0925 1.3916 1.0921 1.3937 1.091 1.3934 1.0911 1.7459 1.402 1.4024 1.3938 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0937 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 25 20 20 25 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 25 25 25 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 24 24 25 26 26 25 27 27 23 43 43 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 17 40 40 5 42 42 126.3366 117.4441 124.406 118.1488 122.5447 114.9816 122.2994 115.8643 119.3502 124.6997 121.5282 119.786 118.6848 120.5948 119.8798 119.5113 120.659 119.7713 119.5581 120.2239 119.6439 120.1304 120.1473 119.6852 120.1673 119.6858 120.1647 120.1489 117.7322 118.9396 123.0976 119.8709 121.658 118.4686 121.1164 120.0817 118.7965 121.0514 120.2147 118.7206 119.1403 120.4808 120.3789 119.1976 120.4268 120.373 121.022 119.4673 119.5099 121.2909 119.588 119.1091 120.3657 120.25 119.3707 120.4437 118.933 120.6209 120.1095 119.7177 120.1724 120.0921 119.7952 120.1122 119.8789 120.0562 120.0649 127.4258 114.9204 117.6218 125.1711 116.4639 118.1524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 19 19 26 26 20 20 27 27 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 25 25 25 25 25 25 25 25 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 24 23 24 25 26 25 26 25 27 25 27 23 43 23 43 21 43 21 43 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 178.2288 -1.3942 -124.0094 60.6905 156.3395 -22.3921 -24.0134 157.2551 -33.9501 151.4667 146.4294 -28.1538 124.9949 -60.3487 -50.318 124.3384 -139.4383 40.9193 37.3528 -142.2896 -155.2586 22.6185 28.1438 -153.9792 -174.3244 0.1755 2.163 176.6629 -179.1934 2.1791 0.4528 -178.1747 178.8553 0.104 -0.7973 -179.5486 0.074 -179.4396 178.7065 -0.8071 0.6156 -179.2448 179.3696 -0.4909 -0.2667 179.999 179.2445 -0.4898 -0.0761 179.6583 179.7837 -0.4819 -35.8835 144.7044 149.6994 -29.7127 4.5431 -173.284 178.8962 1.0691 -178.6955 0.4468 0.7352 179.8775 178.8831 -2.461 -0.537 178.1189 -0.4247 179.5027 -179.5777 0.3496 0.0342 179.4426 -178.6413 0.7671 -0.0985 -179.7641 179.9741 0.3085 0.2913 179.9568 -179.1174 0.548 -178.6124 0.0401 0.1251 178.7776 178.925 -1.6263 0.1656 179.6144 -0.3434 179.4161 -179.0077 0.7518 -0.2383 179.5048 -179.6777 0.0655 0.2705 -179.7082 -179.4879 0.5334 0.0195 179.9982 -179.7228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.80558 0.80822 0.81792 0.82083 0.82828 0.83079 0.83326 0.83659 0.84114 0.84915 0.85168 0.86146 0.86422 0.87217 0.87591 0.87778 0.88176 0.88426 0.89534 0.89917 0.91237 0.91703 0.92695 0.93370 0.94075 0.94728 0.95042 0.95885 0.97879 0.98789 1.00104 1.01720 1.02182 1.03123 1.03844 1.05580 1.07431 1.07915 1.09324 1.11734 1.12599 1.14317 1.15312 1.16078 1.16769 1.17646 1.19443 1.20833 1.22348 1.23892 1.24928 1.27405 1.27880 1.28232 1.28723 1.30902 1.31805 1.31886 1.32450 1.32887 1.33432 1.34006 1.34626 1.35530 1.36294 1.36664 1.37030 1.37523 1.38038 1.38403 1.38597 1.39081 1.39466 1.40242 1.41210 1.44884 1.45784 1.50666 1.52884 1.55843 1.57058 1.58011 1.59161 1.61160 1.62329 1.65055 1.65881 1.69013 1.70551 1.72146 1.73559 1.75108 1.75234 1.75808 1.76132 1.77011 1.77439 1.78364 1.79640 1.80258 1.80338 1.80687 1.80952 1.82198 1.82459 1.82950 1.83368 1.83525 1.83689 1.84137 1.84371 1.85001 1.85483 1.85606 1.85938 1.86261 1.88275 1.89467 1.90286 1.90729 1.91533 1.92377 1.92898 1.93529 1.93997 1.95534 1.95779 1.97385 1.98440 1.98812 2.00246 2.00827 2.01987 2.02985 2.03943 2.04974 2.05835 2.06169 2.06521 2.06866 2.07096 2.07490 2.08477 2.08944 2.10810 2.11474 2.13858 2.15432 2.16255 2.17789 2.18942 2.19245 2.19531 2.21011 2.21466 2.22375 2.23275 2.23947 2.24061 2.24262 2.24493 2.25868 2.27300 2.29941 2.30908 2.32443 2.35084 2.35438 2.36187 2.37186 2.37952 2.38326 2.38575 2.38721 2.39047 2.39787 2.41992 2.42288 2.42496 2.42808 2.43148 2.43874 2.44501 2.46356 2.48822 2.49674 2.51101 2.54553 2.58905 2.60564 2.62154 2.62947 2.65073 2.65398 2.67198 2.68040 2.69996 2.70381 2.70535 2.71676 2.72015 2.72899 2.73091 2.73739 2.74672 2.77730 2.79937 2.80471 2.81303 2.81740 2.81909 2.82092 2.82710 2.83810 2.85317 2.89257 2.91194 2.93456 2.94722 2.95323 2.95911 2.96523 2.96649 2.97243 3.00415 3.03740 3.09050 3.12251 3.14485 3.15411 3.18837 3.20635 3.22625 3.24213 3.25120 3.30368 3.35326 3.37179 3.40861 3.48228 3.59194 3.65421 3.71416 3.72597 3.74024 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 H C H H C C C C H C H C H H H C H C H Cl -0.158491 0.040142 0.172134 -0.241563 0.041246 0.017260 -0.057587 -0.053457 -0.036050 0.043477 -0.035518 0.046601 -0.029596 0.048330 0.049271 0.050785 -0.069680 0.062642 -0.058938 -0.062838 -0.000925 0.058980 -0.003423 0.051403 0.021787 0.048617 0.047432 0.026038 -0.047630 -0.040201 -0.036896 0.046144 -0.035217 0.037341 -0.022324 0.048229 0.050284 0.052227 -0.014744 0.062345 -0.067391 0.063406 -0.113652 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5367 -6.7932 -2.2273 7.5857 -166.2767 -155.8130 -144.7902 2.3407 9.4088 -16.2574 -10.6501 -0.1864 10.8365 2.3407 9.4088 -16.2574 -368.3530 -122.5515 -59.6571 -132.8918 -54.3358 -49.2921 -143.1004 -50.7524 -27.3092 -19.7375 -9900.1283 -4630.6768 -4560.0352 -1649.1736 -1993.5634 -1241.9337 470.4430 -1551.5437 525.6891 -2256.8331 -2231.0576 -1509.4258 125.3692 -671.1118 -590.3341 0 -1513.1234112 9.759E-9 3.054E-6 -7.9180695,-0.1385687,8.0566382,1.7402623,6.9952015,-12.0870137 C01 [X(C24H16Cl1N1O1)] -0.9980029 -2.672636 -0.8762928 0.000003662 0.000003991 -0.000016312 0.000001341 -0.000002170 0.000004973 0.000002039 0.000003852 0.000014322 -0.000000375 -0.000004127 -0.000005205 -0.000002346 0.000001464 -0.000001100 -0.000000733 0.000001543 0.000001054 -0.000001406 0.000000693 0.000000656 -0.000001866 0.000000916 0.000000751 -0.000002051 0.000001134 0.000001190 -0.000000856 0.000000573 0.000000547 -0.000002272 0.000002196 0.000001131 -0.000001714 0.000001359 0.000000776 -0.000002785 0.000001692 0.000001223 -0.000002108 0.000001315 0.000001261 -0.000002952 0.000002130 0.000001410 -0.000003078 0.000002077 0.000001698 -0.000003540 -0.000001325 -0.000001133 0.000000902 0.000001702 -0.000000702 0.000005858 0.000001847 -0.000000401 0.000002751 -0.000001954 0.000003998 -0.000008174 -0.000005565 0.000000264 0.000001679 -0.000001004 -0.000000168 -0.000007886 0.000000091 -0.000002386 -0.000000728 0.000000694 0.000001222 -0.000007430 -0.000003838 0.000000097 0.000004395 -0.000000487 0.000000507 0.000002053 -0.000000309 0.000002815 -0.000000194 -0.000001027 -0.000001177 0.000000698 -0.000000295 -0.000001587 0.000001726 -0.000000487 -0.000001147 0.000001799 -0.000001005 -0.000000879 0.000000781 -0.000000310 0.000000010 0.000002332 -0.000001009 -0.000002477 0.000002082 -0.000000307 -0.000002193 0.000002404 -0.000000775 -0.000001705 0.000001556 -0.000000979 -0.000000872 0.000003031 -0.000001030 -0.000002556 0.000002611 -0.000001309 -0.000001890 0.000002856 -0.000002443 0.000001205 -0.000000208 0.000000726 0.000000707 -0.000000411 0.000000710 -0.000000425 -0.000000232 0.000000836 -0.000000225 0.000006786 0.000000212 0.000002721 353.7158999999998 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;28;29;30;31;33;35;39;41;43;1;4;10;12;14;15;16;22;24;26;27;32;34;36;37;38;40;42/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3445,1.7131,-.7687;-1.1168,.7568,-1.1606;.3082,1.7898,.4377;.1764,2.7295,1.1917;-.5308,-1.0595,.4593;-.9208,-2.3499,1.098;-1.6712,-3.3129,.4074;-.5404,-2.6151,2.4226;-2.0391,-4.5047,1.0286;-1.9523,-3.1397,-.6339;-.9149,-3.804,3.0449;.0383,-1.8739,2.9799;-1.6648,-4.7528,2.3494;-2.6157,-5.2478,.4732;-.6206,-3.9887,4.0805;-1.9538,-5.6875,2.8355;1.2777,.6817,.7032;2.6739,1.0514,1.032;3.2675,2.1612,.4118;3.4355,.3104,1.947;4.5853,2.5156,.681;2.6989,2.756,-.3069;4.7538,.6554,2.2293;2.9924,-.5403,2.4692;5.3201,1.7564,1.5899;5.0391,3.3758,.1866;5.3342,.077,2.9498;-1.7581,.8962,-2.4997;-2.1904,-.2259,-3.2205;-1.9105,2.1705,-3.0652;-2.7612,-.0754,-4.4831;-2.0626,-1.2284,-2.8064;-2.4861,2.3193,-4.3233;-1.5788,3.0428,-2.4988;-2.9127,1.1963,-5.0353;-3.0856,-.9576,-5.0394;-2.6071,3.3174,-4.7502;-3.3647,1.3137,-6.023;.8215,-.5936,.7409;1.5236,-1.3745,1.0466;-1.4067,-.4382,-.3813;-2.3754,-.9109,-.5573;6.973,2.1973,1.9388; Gaussian 16 GINC-EXP-2-05 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;25;28;29;30;31;33;35;39;41;43;1;4;10;12;14;15;16;22;24;26;27;32;34;36;37;38;40;42/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3445,1.7131,-.7687;-1.1168,.7568,-1.1606;.3082,1.7898,.4377;.1764,2.7295,1.1917;-.5308,-1.0595,.4593;-.9208,-2.3499,1.098;-1.6712,-3.3129,.4074;-.5404,-2.6151,2.4226;-2.0391,-4.5047,1.0286;-1.9523,-3.1397,-.6339;-.9149,-3.804,3.0449;.0383,-1.8739,2.9799;-1.6648,-4.7528,2.3494;-2.6157,-5.2478,.4732;-.6206,-3.9887,4.0805;-1.9538,-5.6875,2.8355;1.2777,.6817,.7032;2.6739,1.0514,1.032;3.2675,2.1612,.4118;3.4355,.3104,1.947;4.5853,2.5156,.681;2.6989,2.756,-.3069;4.7538,.6554,2.2293;2.9924,-.5403,2.4692;5.3201,1.7564,1.5899;5.0391,3.3758,.1866;5.3342,.077,2.9498;-1.7581,.8962,-2.4997;-2.1904,-.2259,-3.2205;-1.9105,2.1705,-3.0652;-2.7612,-.0754,-4.4831;-2.0626,-1.2284,-2.8064;-2.4861,2.3193,-4.3233;-1.5788,3.0428,-2.4988;-2.9127,1.1963,-5.0353;-3.0856,-.9576,-5.0394;-2.6071,3.3174,-4.7502;-3.3647,1.3137,-6.023;.8215,-.5937,.7409;1.5236,-1.3745,1.0466;-1.4067,-.4382,-.3813;-2.3754,-.9109,-.5573;6.973,2.1973,1.9388; 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 25 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 24 25 26 25 27 43 29 30 31 32 33 34 35 36 35 37 38 40 42 1.2901 1.3738 1.4914 1.4558 1.212 1.4961 1.4917 1.4578 1.3637 1.4027 1.4034 1.3934 1.0924 1.3932 1.093 1.3951 1.0924 1.395 1.0924 1.0924 1.4813 1.355 1.403 1.4023 1.3909 1.0925 1.3916 1.0921 1.3937 1.091 1.3934 1.0911 1.7459 1.402 1.4024 1.3938 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0937 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 25 20 20 25 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 25 25 25 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 24 24 25 26 26 25 27 27 23 43 43 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 17 40 40 5 42 42 126.3366 117.4441 124.406 118.1488 122.5447 114.9816 122.2994 115.8643 119.3502 124.6997 121.5282 119.786 118.6848 120.5948 119.8798 119.5113 120.659 119.7713 119.5581 120.2239 119.6439 120.1304 120.1473 119.6852 120.1673 119.6858 120.1647 120.1489 117.7322 118.9396 123.0976 119.8709 121.658 118.4686 121.1164 120.0817 118.7965 121.0514 120.2147 118.7206 119.1403 120.4808 120.3789 119.1976 120.4268 120.373 121.022 119.4673 119.5099 121.2909 119.588 119.1091 120.3657 120.25 119.3707 120.4437 118.933 120.6209 120.1095 119.7177 120.1724 120.0921 119.7952 120.1122 119.8789 120.0562 120.0649 127.4258 114.9204 117.6218 125.1711 116.4639 118.1524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 24 19 19 26 26 20 20 27 27 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 25 25 25 25 25 25 25 25 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 24 23 24 25 26 25 26 25 27 25 27 23 43 23 43 21 43 21 43 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 178.2288 -1.3942 -124.0094 60.6905 156.3395 -22.3921 -24.0134 157.2551 -33.9501 151.4667 146.4294 -28.1538 124.9949 -60.3487 -50.318 124.3384 -139.4383 40.9193 37.3528 -142.2896 -155.2586 22.6185 28.1438 -153.9792 -174.3244 0.1755 2.163 176.6629 -179.1934 2.1791 0.4528 -178.1747 178.8553 0.104 -0.7973 -179.5486 0.074 -179.4396 178.7065 -0.8071 0.6156 -179.2448 179.3696 -0.4909 -0.2667 179.999 179.2445 -0.4898 -0.0761 179.6583 179.7837 -0.4819 -35.8835 144.7044 149.6994 -29.7127 4.5431 -173.284 178.8962 1.0691 -178.6955 0.4468 0.7352 179.8775 178.8831 -2.461 -0.537 178.1189 -0.4247 179.5027 -179.5777 0.3496 0.0342 179.4426 -178.6413 0.7671 -0.0985 -179.7641 179.9741 0.3085 0.2913 179.9568 -179.1174 0.548 -178.6124 0.0401 0.1251 178.7776 178.925 -1.6263 0.1656 179.6144 -0.3434 179.4161 -179.0077 0.7518 -0.2383 179.5048 -179.6777 0.0655 0.2705 -179.7082 -179.4879 0.5334 0.0195 179.9982 -179.7228 0.2558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00188 0.00472 0.00524 0.00949 0.01151 0.01389 0.01519 0.01659 0.01665 0.01705 0.01818 0.01826 0.01834 0.01892 0.01913 0.01923 0.02073 0.02228 0.02305 0.02321 0.02347 0.02364 0.02479 0.02512 0.02635 0.02668 0.02673 0.02718 0.02796 0.02819 0.02841 0.02969 0.02987 0.03002 0.03014 0.03047 0.03075 0.03224 0.03541 0.06611 0.10554 0.10761 0.10793 0.11031 0.11056 0.11367 0.11482 0.11748 0.11810 0.11858 0.12127 0.12192 0.12428 0.12558 0.12619 0.12653 0.13165 0.16767 0.16857 0.17264 0.17783 0.18580 0.18711 0.18887 0.19153 0.19246 0.19254 0.19560 0.19796 0.19944 0.20151 0.20296 0.21058 0.21850 0.23457 0.26141 0.26972 0.27214 0.29623 0.30119 0.30207 0.30810 0.32714 0.33397 0.34623 0.35837 0.36129 0.36270 0.36375 0.36405 0.36450 0.36462 0.36469 0.36497 0.36610 0.36629 0.36754 0.36827 0.36859 0.36890 0.36943 0.37123 0.38076 0.40195 0.43221 0.43341 0.43407 0.44134 0.44241 0.44598 0.48847 0.48967 0.48993 0.49096 0.49151 0.49177 0.52616 0.52743 0.52835 0.55083 0.55476 0.66516 0.89316 Angle between quadratic step and forces= 69.61 degrees. 1 2 0.00026942 0.00000004 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 2.43799 2.59613 2.81827 2.75112 2.29026 2.82723 2.81883 2.75477 2.57708 2.65063 2.65207 2.63313 2.06440 2.63284 2.06553 2.63627 2.06429 2.63625 2.06426 2.06440 2.79933 2.56066 2.65138 2.64994 2.62840 2.06458 2.62972 2.06374 2.63372 2.06178 2.63320 2.06196 3.29928 2.64930 2.65009 2.63398 2.06391 2.62946 2.06300 2.63549 2.06399 2.63889 2.06420 2.06457 2.06672 2.06379 2.20499 2.04979 2.17129 2.06209 2.13881 2.00681 2.13453 2.02221 2.08305 2.17642 2.12107 2.09066 2.07144 2.10478 2.09230 2.08587 2.10590 2.09040 2.08668 2.09830 2.08818 2.09667 2.09697 2.08890 2.09731 2.08891 2.09727 2.09699 2.05481 2.07589 2.14846 2.09214 2.12333 2.06767 2.11388 2.09582 2.07339 2.11274 2.09814 2.07207 2.07939 2.10279 2.10101 2.08039 2.10184 2.10090 2.11223 2.08510 2.08584 2.11693 2.08721 2.07885 2.10078 2.09876 2.08341 2.10214 2.07577 2.10523 2.09631 2.08947 2.09740 2.09600 2.09082 2.09635 2.09228 2.09538 2.09553 2.22400 2.00574 2.05289 2.18465 2.03268 2.06215 3.11068 -0.02433 -2.16437 1.05925 2.72864 -0.39082 -0.41911 2.74462 -0.59254 2.64359 2.55568 -0.49138 2.18157 -1.05328 -0.87821 2.17011 -2.43366 0.71418 0.65193 -2.48342 -2.70977 0.39477 0.49120 -2.68744 -3.04254 0.00306 0.03775 3.08335 -3.12751 0.03803 0.00790 -3.10973 3.12161 0.00181 -0.01391 -3.13371 0.00129 -3.13181 3.11902 -0.01409 0.01074 -3.12841 3.13059 -0.00857 -0.00465 3.14157 3.12841 -0.00855 -0.00133 3.13563 3.13782 -0.00841 -0.62629 2.52557 2.61275 -0.51858 0.07929 -3.02438 3.12233 0.01866 -3.11883 0.00780 0.01283 3.13945 3.12210 -0.04295 -0.00937 3.10876 -0.00741 3.13291 -3.13422 0.00610 0.00060 3.13187 -3.11788 0.01339 -0.00172 -3.13748 3.14114 0.00538 0.00508 3.14084 -3.12619 0.00957 -3.11738 0.00070 0.00218 3.12026 3.12283 -0.02838 0.00289 3.13486 -0.00599 3.13140 -3.12427 0.01312 -0.00416 3.13295 -3.13597 0.00114 0.00472 -3.13650 -3.13265 0.00931 0.00034 3.14156 -3.13676 0.00447 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00011 -0.00001 0.00003 -0.00003 -0.00001 -0.00000 0.00002 0.00000 0.00001 -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 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00002 -0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00004 -0.00000 0.00001 -0.00001 -0.00001 -0.00018 -0.00018 0.00017 0.00017 -0.00007 -0.00009 -0.00007 -0.00009 -0.00001 0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00000 -0.00007 -0.00007 -0.00003 -0.00004 0.00004 0.00000 -0.00000 -0.00004 0.00007 0.00003 0.00011 0.00007 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00030 -0.00033 -0.00030 -0.00033 -0.00011 -0.00007 -0.00011 -0.00008 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 2.43800 2.59618 2.81827 2.75113 2.29024 2.82722 2.81883 2.75477 2.57708 2.65063 2.65207 2.63313 2.06440 2.63283 2.06553 2.63626 2.06429 2.63625 2.06426 2.06440 2.79933 2.56065 2.65138 2.64995 2.62839 2.06458 2.62971 2.06374 2.63372 2.06178 2.63320 2.06197 3.29931 2.64930 2.65009 2.63398 2.06391 2.62947 2.06300 2.63549 2.06399 2.63888 2.06420 2.06457 2.06672 2.06379 2.20488 2.04978 2.17133 2.06206 2.13879 2.00680 2.13454 2.02221 2.08306 2.17642 2.12106 2.09067 2.07144 2.10478 2.09230 2.08586 2.10590 2.09041 2.08668 2.09830 2.08818 2.09667 2.09697 2.08890 2.09731 2.08891 2.09727 2.09699 2.05480 2.07592 2.14844 2.09215 2.12330 2.06769 2.11387 2.09582 2.07341 2.11273 2.09814 2.07209 2.07939 2.10281 2.10098 2.08039 2.10187 2.10088 2.11224 2.08509 2.08584 2.11693 2.08720 2.07884 2.10078 2.09875 2.08342 2.10214 2.07578 2.10523 2.09631 2.08947 2.09740 2.09600 2.09082 2.09635 2.09228 2.09538 2.09553 2.22396 2.00578 2.05288 2.18466 2.03267 2.06214 3.11050 -0.02451 -2.16421 1.05942 2.72857 -0.39090 -0.41918 2.74453 -0.59255 2.64363 2.55567 -0.49134 2.18157 -1.05329 -0.87821 2.17011 -2.43373 0.71410 0.65189 -2.48346 -2.70974 0.39477 0.49120 -2.68748 -3.04247 0.00309 0.03786 3.08342 -3.12752 0.03803 0.00791 -3.10973 3.12162 0.00182 -0.01392 -3.13371 0.00129 -3.13181 3.11901 -0.01409 0.01074 -3.12841 3.13059 -0.00857 -0.00465 3.14158 3.12841 -0.00855 -0.00133 3.13563 3.13782 -0.00841 -0.62659 2.52524 2.61244 -0.51891 0.07918 -3.02445 3.12221 0.01858 -3.11883 0.00779 0.01285 3.13947 3.12210 -0.04296 -0.00939 3.10872 -0.00742 3.13291 -3.13422 0.00610 0.00060 3.13187 -3.11786 0.01341 -0.00173 -3.13748 3.14113 0.00538 0.00509 3.14084 -3.12618 0.00957 -3.11740 0.00068 0.00218 3.12026 3.12285 -0.02837 0.00289 3.13486 -0.00599 3.13140 -3.12428 0.01312 -0.00416 3.13295 -3.13596 0.00114 0.00472 -3.13649 -3.13265 0.00931 0.00034 3.14156 -3.13676 0.00446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001433 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.051568e-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 25 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 24 25 26 25 27 43 29 30 31 32 33 34 35 36 35 37 38 40 42 1.2901 1.3738 1.4914 1.4558 1.212 1.4961 1.4917 1.4578 1.3637 1.4027 1.4034 1.3934 1.0924 1.3932 1.093 1.3951 1.0924 1.395 1.0924 1.0924 1.4813 1.355 1.403 1.4023 1.3909 1.0925 1.3916 1.0921 1.3937 1.091 1.3934 1.0911 1.7459 1.402 1.4024 1.3938 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0937 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 25 20 20 25 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 25 25 25 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 24 24 25 26 26 25 27 27 23 43 43 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 17 40 40 5 42 42 126.3366 117.4441 124.406 118.1488 122.5447 114.9816 122.2994 115.8643 119.3502 124.6997 121.5282 119.786 118.6848 120.5948 119.8798 119.5113 120.659 119.7713 119.5581 120.2239 119.6439 120.1304 120.1473 119.6852 120.1673 119.6858 120.1647 120.1489 117.7322 118.9396 123.0976 119.8709 121.658 118.4686 121.1164 120.0817 118.7965 121.0514 120.2147 118.7206 119.1403 120.4808 120.3789 119.1976 120.4268 120.373 121.022 119.4673 119.5099 121.2909 119.588 119.1091 120.3657 120.25 119.3707 120.4437 118.933 120.6209 120.1095 119.7177 120.1724 120.0921 119.7952 120.1122 119.8789 120.0562 120.0649 127.4258 114.9204 117.6218 125.1711 116.4639 118.1524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 19 19 26 26 20 20 27 27 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 25 25 25 25 25 25 25 25 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 24 23 24 25 26 25 26 25 27 25 27 23 43 23 43 21 43 21 43 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 178.2288 -1.3942 -124.0094 60.6905 156.3395 -22.3921 -24.0134 157.2551 -33.9501 151.4667 146.4294 -28.1538 124.9949 -60.3487 -50.318 124.3384 -139.4383 40.9193 37.3528 -142.2896 -155.2586 22.6185 28.1438 -153.9792 -174.3244 0.1755 2.163 176.6629 -179.1934 2.1791 0.4528 -178.1747 178.8553 0.104 -0.7973 -179.5486 0.074 -179.4396 178.7065 -0.8071 0.6156 -179.2448 179.3696 -0.4909 -0.2667 179.999 179.2445 -0.4898 -0.0761 179.6583 179.7837 -0.4819 -35.8835 144.7044 149.6994 -29.7127 4.5431 -173.284 178.8962 1.0691 -178.6955 0.4468 0.7352 179.8775 178.8831 -2.461 -0.537 178.1189 -0.4247 179.5027 -179.5777 0.3496 0.0342 179.4426 -178.6413 0.7671 -0.0985 -179.7641 179.9741 0.3085 0.2913 179.9568 -179.1174 0.548 -178.6124 0.0401 0.1251 178.7776 178.925 -1.6263 0.1656 179.6144 -0.3434 179.4161 -179.0077 0.7518 -0.2383 179.5048 -179.6777 0.0655 0.2705 -179.7082 -179.4879 0.5334 0.0195 179.9982 -179.7228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.290129 0.000000 1.373813 2.377433 0.000000 2.268828 3.331207 1.211951 0.000000 3.038117 2.503285 2.970394 3.923424 0.000000 4.508277 3.845944 4.368467 5.197355 1.491662 0.000000 5.329512 4.396400 5.473241 6.367007 2.525999 1.402652 0.000000 5.381085 4.953916 4.905414 5.531127 2.504894 1.403415 2.413863 0.000000 6.690457 5.772879 6.743825 7.567539 3.803652 2.428672 1.393390 2.785661 0.000000 5.113990 4.019749 5.527979 6.504750 2.746427 2.165081 1.092433 3.407536 2.152809 0.000000 6.731087 6.207090 6.291625 6.878385 3.790130 2.429978 2.787360 1.393236 2.412459 3.879573 0.000000 5.202390 5.039656 4.467461 4.940425 2.709313 2.165100 3.407417 1.093034 3.878632 4.315583 2.153671 0.000000 7.298868 6.555612 7.095988 7.791971 4.300998 2.809532 2.417581 2.416512 1.395051 3.403664 1.395043 3.403833 0.000000 7.426653 6.400922 7.620958 8.482314 4.678545 3.414868 2.154183 3.877967 1.092373 2.471850 3.404509 4.970965 2.160872 0.000000 7.490077 7.087654 6.893734 7.356229 4.658446 3.416267 3.879696 2.154477 3.404771 4.971929 1.092360 2.473425 2.161246 4.310284 0.000000 8.387393 7.628758 8.171644 8.836570 5.393414 3.901965 3.407942 3.407020 2.161288 4.304403 2.161112 4.304950 1.092434 2.492338 2.492670 0.000000 2.421107 3.035249 1.496103 2.375899 2.522328 3.765597 4.973941 4.138914 6.164833 5.179184 5.514797 3.640117 6.395474 7.097247 6.068134 7.453559 0.000000 3.576515 4.389054 2.548589 3.013195 3.880045 4.949284 6.190113 5.070407 7.285785 6.460885 6.364539 4.393001 7.365416 8.244599 6.749090 8.371454 1.481341 0.000000 3.826363 4.864820 2.982678 3.238314 4.980220 6.193742 7.372649 6.430880 8.542454 7.512592 7.746610 5.771044 8.711206 9.460936 8.148493 9.733321 2.496637 1.403050 0.000000 4.861223 5.529906 3.774548 4.128566 4.452177 5.174471 6.448000 4.959065 7.348407 6.898741 6.087716 4.168837 7.197979 8.347631 6.283791 8.112218 2.518192 1.402290 2.410533 0.000000 5.200814 6.244837 4.345070 4.443575 6.245399 7.359570 8.555049 7.458500 9.658481 8.743611 8.705045 6.725139 9.730168 10.590918 8.997962 10.709385 3.782031 2.433127 1.390892 2.790630 0.000000 3.250119 4.391452 2.683948 2.934247 5.057314 6.414509 7.512593 6.840444 8.772051 7.516631 8.205380 6.270379 9.081835 9.639230 8.703972 10.139729 2.709763 2.167676 1.092528 3.406436 2.142934 0.000000 6.008266 6.779740 4.925451 5.131396 5.831037 6.520142 7.768316 6.225882 8.614568 8.220230 7.258533 5.403399 8.394127 9.604238 7.340215 9.251541 3.796435 2.432288 2.789207 1.391586 2.426065 3.881651 0.000000 5.166864 5.634077 4.094041 4.500361 4.089295 4.524122 5.804067 4.097242 6.565611 6.390321 5.123552 3.281166 6.280856 7.589191 5.248011 7.147897 2.748120 2.168043 3.406829 1.092084 3.882413 4.319508 2.142367 0.000000 6.136170 7.070884 5.142761 5.250102 6.590963 7.486775 8.716275 7.358542 9.678467 9.044573 8.480023 6.558081 9.577831 10.643431 8.631385 10.481959 4.275770 2.794683 2.401020 2.402085 1.393707 3.386398 1.393431 3.386143 0.000000 5.714923 6.824120 4.995994 5.007400 7.125345 8.314707 9.477080 8.486518 10.625958 9.591896 9.755532 7.769802 10.756117 11.534520 10.071267 11.749887 4.655450 3.422181 2.159743 3.881668 1.091045 2.470661 3.413876 4.973419 2.161198 0.000000 6.982270 7.679371 5.874136 6.060537 6.472497 6.960179 8.187242 6.483537 8.890911 8.734049 7.356883 5.643934 8.524905 9.883772 7.298530 9.292869 4.676370 3.421184 3.880284 2.159879 3.413933 4.972719 1.091144 2.469061 2.160970 4.313286 0.000000 2.379521 1.491363 3.700936 4.553019 3.753303 4.917571 5.116229 6.167829 6.457379 4.450608 7.317545 6.397424 7.445435 6.879206 8.273822 8.476334 4.418274 5.669284 5.944253 6.862289 7.278614 5.304004 8.051514 7.022920 8.219871 7.717965 8.981668 0.000000 3.630165 2.522202 4.867068 5.814047 4.121863 4.977218 4.791716 6.346281 6.032014 3.903487 7.326967 6.791694 7.196697 6.248517 8.362236 8.158390 5.314739 6.586107 6.977087 7.657746 8.285312 6.425384 8.871182 7.702736 9.136521 8.766158 9.735690 1.401950 0.000000 2.817021 2.501229 4.163918 4.773798 4.975815 6.224620 6.494889 7.409142 7.831549 5.840464 8.603449 7.529808 8.792619 8.249181 9.521581 9.826880 5.155781 6.249549 6.237110 7.560597 7.506566 5.403508 8.645236 7.875044 8.609483 7.766859 9.646209 1.402370 2.417637 0.000000 4.778697 3.799468 6.092196 6.978555 5.510962 6.301580 5.965478 7.685806 7.107673 4.986066 8.601305 8.171177 8.352465 7.165241 9.655664 9.257943 6.616942 7.824795 8.081314 8.938395 9.346228 7.434403 10.102762 9.036308 10.273479 9.724290 10.991267 2.425678 1.393841 2.788870 0.000000 3.969494 2.746763 5.025456 6.055037 3.611086 4.219761 3.850581 5.619890 5.043971 2.895678 6.495294 6.189654 6.257957 5.217042 7.558333 7.192087 5.208057 6.508948 7.089172 7.429162 8.388915 6.692926 8.681617 7.338856 9.096200 8.977267 9.463170 2.168187 1.092173 3.412136 2.151488 0.000000 4.193919 3.784051 5.545773 6.137768 6.173531 7.324060 7.400309 8.581432 8.683791 6.610353 9.708407 8.791544 9.757724 8.960134 10.672106 10.753562 6.489480 7.544060 7.453186 8.855398 8.665215 6.573166 9.905593 9.183064 9.809149 8.836520 10.912528 2.424918 2.789536 1.391452 2.415668 3.881546 0.000000 2.506930 2.688848 3.708597 4.098611 5.165023 6.515437 6.989200 7.570347 8.343745 6.468419 8.834703 7.536876 9.180600 8.868045 9.677127 10.237802 4.897628 5.875173 5.721461 7.237024 6.955899 4.815093 8.255636 7.642945 8.121975 7.149700 9.288298 2.154008 3.402795 1.091694 3.880505 4.309519 2.162267 0.000000 5.006683 4.293280 6.378150 7.118222 6.399463 7.359443 7.176179 8.704929 8.368709 6.252664 9.710009 9.076232 9.564685 8.482866 10.734814 10.500264 7.124261 8.248907 8.294401 9.478294 9.520330 7.502064 10.575561 9.705867 10.582362 9.759614 11.533747 2.802188 2.416226 2.415504 1.394640 3.401475 1.396438 3.409211 0.000000 5.734501 4.675497 7.004594 7.941096 6.064022 6.655259 6.100429 8.056463 7.106117 5.045178 8.841316 8.654837 8.427093 7.001095 9.921470 9.255584 7.396110 8.606381 8.933256 9.640622 10.179735 8.345475 10.811591 9.669239 11.043897 10.587687 11.652905 3.412971 2.155249 3.881058 1.092217 2.470981 3.407325 4.972687 2.160819 0.000000 4.852361 4.654362 6.143849 6.587837 7.113884 8.316471 8.452077 9.534951 9.741756 7.685502 10.693068 9.679966 10.789832 10.032320 11.632131 11.792262 7.195686 8.152165 7.905287 9.508308 9.048241 6.943448 10.487215 9.917424 10.270028 9.101598 11.526249 3.412816 3.881845 2.154023 3.406745 4.973871 1.092326 2.490305 2.161886 4.311388 0.000000 6.073629 5.385782 7.447017 8.160644 7.462132 8.372806 8.100832 9.733498 9.237724 7.132314 10.696691 10.138692 10.478032 9.263657 11.735687 11.378923 8.197144 9.290173 9.279585 10.524765 10.468525 8.457030 11.594970 10.768807 11.557577 10.650590 12.558339 3.894710 3.406405 3.405480 2.159836 4.301646 2.161546 4.312701 1.092523 2.490797 2.491790 0.000000 2.993258 3.032534 2.456911 3.415071 1.457759 2.499464 3.703879 2.961235 4.854004 4.008282 4.316235 2.695421 5.105603 5.791994 4.975803 6.167346 1.355040 2.494538 3.698723 3.017479 4.882325 3.980304 4.386168 2.775362 5.145965 5.818266 5.068917 4.401832 4.989901 5.439753 6.355701 4.615694 6.713526 5.429604 7.107267 6.986353 7.563322 8.180025 0.000000 4.039598 4.047916 3.443960 4.321885 2.159792 2.632285 3.791096 2.773497 4.742432 4.245211 3.980204 2.488551 4.824506 5.697823 4.542677 5.821832 2.099143 2.684898 3.993152 2.702764 4.963893 4.502700 3.994174 2.208400 4.950856 5.971923 4.500004 5.338785 5.772420 6.423942 7.115151 5.265751 7.652282 6.458080 7.954869 7.645741 8.525222 9.005625 1.093662 0.000000 2.430322 1.455833 2.928435 3.874886 1.363732 2.465555 2.992605 3.653928 4.350125 2.767606 4.827958 3.930207 5.112617 5.032325 5.755978 6.180747 3.104232 4.568164 5.406850 5.424804 6.764397 5.202350 6.779575 5.242859 7.345165 7.511153 7.536689 2.528275 2.953004 3.776590 4.334906 2.633649 4.930332 4.078086 5.157508 4.978560 5.884991 6.223517 2.499651 3.391465 0.000000 3.324806 2.174676 3.935140 4.777316 2.111369 2.631847 2.682549 3.892487 3.942499 2.269927 4.845499 4.389157 4.869707 4.464167 5.836199 5.874056 4.179711 5.645542 6.497593 6.444339 7.856493 6.265530 7.813007 6.173308 8.422868 8.596697 8.527221 2.723923 2.756063 4.000069 4.032233 2.292881 4.962731 4.476099 4.978119 4.538211 5.959249 5.983446 3.464933 4.241366 1.092112 0.000000 7.817342 8.782100 6.843902 6.858245 8.312808 9.148494 10.364766 8.935498 11.267704 10.712725 9.972870 8.108517 11.094280 12.227844 10.025729 11.944031 6.021635 4.540584 4.007949 4.009228 2.717457 4.860373 2.717808 4.860089 1.745901 2.863436 2.864084 9.880589 10.791530 10.195965 11.881123 10.765436 11.344759 9.671599 12.139520 12.642100 11.737770 13.078186 6.860410 6.576430 9.085573 10.162810 0.000000 0.1949283 0.1048065 0.0727995 1 -1513.12341123 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= 1.58D+02 5.02D+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= 1.47D+01 6.37D-01. 129 vectors produced by pass 2 Test12= 3.51D-14 1.00D-09 XBig12= 4.28D-01 1.06D-01. 129 vectors produced by pass 3 Test12= 3.51D-14 1.00D-09 XBig12= 6.22D-03 8.03D-03. 129 vectors produced by pass 4 Test12= 3.51D-14 1.00D-09 XBig12= 6.10D-05 5.04D-04. 129 vectors produced by pass 5 Test12= 3.51D-14 1.00D-09 XBig12= 4.01D-07 4.42D-05. 121 vectors produced by pass 6 Test12= 3.51D-14 1.00D-09 XBig12= 2.44D-09 3.79D-06. 57 vectors produced by pass 7 Test12= 3.51D-14 1.00D-09 XBig12= 1.29D-11 2.60D-07. 3 vectors produced by pass 8 Test12= 3.51D-14 1.00D-09 XBig12= 6.53D-14 1.52D-08. 2 vectors produced by pass 9 Test12= 3.51D-14 1.00D-09 XBig12= 3.46D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 957 with 132 vectors. Isotropic polarizability for W= 0.000000 387.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT13945.700S 2025-11-23T19:28:21.000 -10.36542 -10.34360 -10.33505 -10.32651 -10.32617 -10.32095 -10.31887 -10.31738 -10.31723 -10.31674 -10.31669 -10.31624 -10.31212 -10.31011 -10.30987 -10.30920 -10.30841 -10.30763 -10.30716 -10.30712 -10.30697 -10.30630 -9.58893 -7.34273 -7.33311 -7.33279 -1.14462 -1.04038 -0.99492 -0.96979 -0.95955 -0.95055 -0.92505 -0.89570 -0.86507 -0.85542 -0.84583 -0.84442 -0.83579 -0.82174 -0.76957 -0.76361 -0.71876 -0.70919 -0.70095 -0.69556 -0.69066 -0.67549 -0.65022 -0.63499 -0.62847 -0.60468 -0.60443 -0.56969 -0.56534 -0.55568 -0.55384 -0.54642 -0.54428 -0.53999 -0.53337 -0.52928 -0.52305 -0.51766 -0.51189 -0.50913 -0.50850 -0.49766 -0.48838 -0.47600 -0.47132 -0.47014 -0.45682 -0.44721 -0.44163 -0.44001 -0.43178 -0.42982 -0.42794 -0.42342 -0.40050 -0.39629 -0.37880 -0.36123 -0.34817 -0.34238 -0.33990 -0.33898 -0.33196 -0.32712 -0.30188 -0.02264 0.00220 0.03729 0.04672 0.05259 0.05330 0.06031 0.07925 0.11678 0.12968 0.14205 0.15300 0.16259 0.16922 0.17507 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0.89917 0.91237 0.91703 0.92695 0.93370 0.94075 0.94728 0.95042 0.95885 0.97879 0.98789 1.00104 1.01720 1.02182 1.03123 1.03844 1.05580 1.07431 1.07915 1.09324 1.11734 1.12599 1.14317 1.15312 1.16078 1.16769 1.17646 1.19443 1.20833 1.22348 1.23892 1.24928 1.27405 1.27880 1.28232 1.28723 1.30902 1.31805 1.31886 1.32450 1.32887 1.33432 1.34006 1.34626 1.35530 1.36294 1.36664 1.37030 1.37523 1.38038 1.38403 1.38597 1.39081 1.39466 1.40242 1.41210 1.44884 1.45784 1.50666 1.52884 1.55843 1.57058 1.58011 1.59161 1.61160 1.62329 1.65055 1.65881 1.69013 1.70551 1.72146 1.73559 1.75108 1.75234 1.75808 1.76132 1.77011 1.77439 1.78364 1.79640 1.80258 1.80338 1.80687 1.80952 1.82198 1.82459 1.82950 1.83368 1.83525 1.83689 1.84137 1.84371 1.85001 1.85483 1.85606 1.85938 1.86261 1.88275 1.89467 1.90286 1.90729 1.91533 1.92377 1.92898 1.93529 1.93997 1.95534 1.95779 1.97385 1.98440 1.98812 2.00246 2.00827 2.01987 2.02985 2.03943 2.04974 2.05835 2.06169 2.06521 2.06866 2.07096 2.07490 2.08477 2.08944 2.10810 2.11474 2.13858 2.15432 2.16255 2.17789 2.18942 2.19245 2.19531 2.21011 2.21466 2.22375 2.23275 2.23947 2.24061 2.24262 2.24493 2.25868 2.27300 2.29941 2.30908 2.32443 2.35084 2.35438 2.36187 2.37186 2.37952 2.38326 2.38575 2.38721 2.39047 2.39787 2.41992 2.42288 2.42496 2.42808 2.43148 2.43874 2.44501 2.46356 2.48822 2.49674 2.51101 2.54553 2.58905 2.60564 2.62154 2.62947 2.65073 2.65398 2.67198 2.68040 2.69996 2.70381 2.70535 2.71676 2.72015 2.72899 2.73091 2.73739 2.74672 2.77730 2.79937 2.80471 2.81303 2.81740 2.81909 2.82092 2.82710 2.83810 2.85317 2.89257 2.91194 2.93456 2.94722 2.95323 2.95911 2.96523 2.96649 2.97243 3.00415 3.03740 3.09051 3.12251 3.14485 3.15411 3.18837 3.20635 3.22625 3.24213 3.25120 3.30368 3.35326 3.37179 3.40861 3.48228 3.59194 3.65421 3.71416 3.72597 3.74024 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 H C H H C C C C H C H C H H H C H C H Cl -0.158492 0.040143 0.172135 -0.241564 0.041246 0.017260 -0.057587 -0.053457 -0.036050 0.043477 -0.035518 0.046601 -0.029596 0.048330 0.049271 0.050785 -0.069679 0.062642 -0.058939 -0.062838 -0.000926 0.058980 -0.003423 0.051403 0.021787 0.048617 0.047432 0.026038 -0.047630 -0.040201 -0.036896 0.046144 -0.035217 0.037341 -0.022324 0.048230 0.050284 0.052227 -0.014744 0.062345 -0.067391 0.063406 -0.113652 -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 25 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 -0.158492 0.040143 0.172135 -0.241564 0.041246 0.017260 -0.014110 -0.006856 0.012280 0.013753 0.021189 -0.069679 0.062642 0.000041 -0.011435 0.047692 0.044010 0.021787 0.026038 -0.001486 -0.002860 0.011333 0.015067 0.029903 0.047601 -0.003985 -0.113652 -0.00000 378.033 84.151 410.098 124.497 -61.825 374.836 293.981 53.862 340.740 77.239 -33.423 304.004 -8.7753 -6.5472 -0.0021 0.0009 0.0012 2.1264 19.2599 33.1987 36.6251 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 18.3777 32.9568 36.4757 40.9932 42.8254 50.8769 73.5107 90.9767 112.0469 145.7740 155.5201 194.0917 203.2507 239.1801 248.5525 272.3809 296.2509 309.4252 351.5917 372.3448 399.3969 414.0411 421.8391 423.7525 423.9827 440.8658 506.7273 514.6060 518.7396 571.4122 599.9250 630.2604 633.2666 646.8677 653.8835 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