Gaussian 16 GINC-EXP-12-03 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 25-Nov-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 44 44 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 353.71589999999975 1 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;24;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Cl0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3573,1.7135,-.6843;-1.1216,.7623,-1.1034;.304,1.7617,.5197;-.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;-1.9148,2.2223,-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;.1979,2.733,1.3126;-.13,3.5001,.8376; g16 Output=H-679.log nprocshared=44 mem=120GB chk=h679.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 SMD(DCM)-wB97x-D/def2-SVP Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 42 23 24 23 25 26 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.2901 1.3745 1.4915 1.4563 1.4948 1.2584 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 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 42 42 23 24 24 23 25 25 22 26 26 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 126.5408 117.3476 124.6101 118.0412 115.0249 122.5763 122.1592 115.9672 119.4587 124.5031 121.6084 119.7127 118.6769 120.5853 119.9397 119.4612 120.676 119.7303 119.5852 120.2323 119.6338 120.1321 120.1411 119.6623 120.1965 119.6829 120.1557 120.1606 116.4245 120.1158 123.3819 118.0529 124.4787 117.4652 121.6258 118.5155 119.8556 121.3909 121.3945 117.1909 119.7446 119.833 120.4224 119.8342 119.4958 120.6685 119.9278 120.5334 119.5373 121.3124 119.565 119.1081 120.3602 120.2852 119.3404 120.4457 118.9154 120.6368 120.1141 119.7095 120.1759 120.0915 119.7947 120.1133 119.8793 120.0481 120.0727 127.1016 115.3248 117.5215 125.3658 116.3108 118.1132 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 42 42 18 18 24 24 19 19 25 25 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 42 22 42 23 24 23 24 23 25 23 25 22 26 22 26 20 26 20 26 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 178.9514 -0.6778 58.951 -126.5641 156.2805 -22.3214 -24.0653 157.3328 -34.3312 151.0579 146.0419 -28.569 124.0652 -59.0351 -50.4451 126.4547 -19.3366 154.7589 -140.7011 39.8084 36.3708 -143.1198 -155.0873 22.2029 28.0066 -154.7032 -174.3647 0.1581 2.4406 176.9634 -178.9538 2.4041 0.5418 -178.1002 178.6226 -0.3104 -0.8829 -179.8158 0.0549 -179.4667 178.7034 -0.8182 0.6276 -179.267 179.5621 -0.3325 -0.3227 179.9919 179.1965 -0.4889 -0.0165 179.6689 179.8775 -0.4371 -56.9359 122.4009 126.2758 -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 -0.5157 179.5095 -179.8634 0.1618 0.2132 179.7588 -178.0417 1.5039 -0.3628 -179.914 179.6118 0.0607 0.5107 -179.9336 -179.0294 0.5262 -178.4747 0.143 0.1334 178.7512 178.7923 -1.7309 0.1594 179.6362 -0.3481 179.4046 -178.9788 0.7738 -0.238 179.5207 -179.7057 0.053 0.2693 -179.7112 -179.4823 0.5372 0.023 -179.9965 -179.735 0.2456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 107 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00131 0.00579 0.00645 0.00752 0.01049 0.01081 0.01306 0.01326 0.01514 0.01603 0.01629 0.01755 0.01844 0.01882 0.02027 0.02066 0.02093 0.02113 0.02116 0.02129 0.02134 0.02144 0.02155 0.02157 0.02162 0.02165 0.02170 0.02178 0.02180 0.02191 0.02212 0.02268 0.02289 0.02342 0.02419 0.02457 0.02784 0.03051 0.03412 0.04069 0.09538 0.10302 0.12167 0.12776 0.14237 0.14668 0.15194 0.15320 0.15685 0.15797 0.15827 0.15982 0.15992 0.15999 0.16007 0.16017 0.16056 0.16289 0.16883 0.18966 0.19792 0.19963 0.21046 0.21426 0.21750 0.21859 0.22009 0.22133 0.22235 0.22707 0.23128 0.23471 0.24105 0.24249 0.24797 0.27116 0.27698 0.30044 0.31531 0.31934 0.33089 0.33775 0.34220 0.34445 0.34514 0.34524 0.34530 0.34538 0.34541 0.34546 0.34558 0.34578 0.34593 0.34633 0.34649 0.35060 0.35263 0.35537 0.36394 0.38071 0.39016 0.39925 0.41565 0.41820 0.42371 0.42498 0.43094 0.44662 0.45287 0.45437 0.45902 0.46137 0.46277 0.46476 0.46658 0.46829 0.46983 0.47152 0.49075 0.50703 0.51588 0.55101 0.55716 0.59657 0.71603 -1.32824609e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.49349 2.46372 2.78473 2.70028 2.73624 2.47130 2.80644 2.72957 2.59918 2.65278 2.65394 2.63067 2.06409 2.63016 2.06447 2.63632 2.06348 2.63654 2.06340 2.06401 2.81861 2.57478 2.64512 2.64794 2.62985 2.06460 2.63312 3.30331 2.63462 2.06258 2.63160 2.06175 2.06335 2.65764 2.65693 2.62782 2.06313 2.62533 2.06121 2.63741 2.06286 2.63888 2.06312 2.06418 2.06562 2.06140 1.84403 2.31228 2.03008 2.16722 2.08365 2.20973 2.06276 2.00767 2.02618 2.07001 2.18542 2.11242 2.09245 2.07828 2.10039 2.09667 2.08564 2.10071 2.09715 2.08497 2.09719 2.08847 2.09750 2.09674 2.08813 2.09832 2.09290 2.09526 2.09501 2.05068 2.13625 2.09492 2.08659 2.12896 2.06763 2.10857 2.07737 2.09724 2.11405 2.09956 2.06945 2.09190 2.09108 2.10020 2.08504 2.08964 2.10850 2.09911 2.09999 2.08408 2.11001 2.09093 2.08188 2.09743 2.10662 2.07874 2.09909 2.08262 2.10133 2.09564 2.08977 2.09776 2.09489 2.09135 2.09693 2.09739 2.09277 2.09302 2.26787 2.00542 2.00842 2.21578 2.02237 2.04363 1.91735 -2.91797 0.29594 0.38619 -2.84338 2.83141 -0.28129 -0.37883 2.79165 -0.50569 2.69483 2.71030 -0.37237 2.65651 -0.54061 -0.39951 2.68656 0.03336 3.09704 -2.44983 0.70049 0.63461 -2.49826 -2.85447 0.22492 0.34855 -2.85525 -3.05791 0.02413 0.02085 3.10289 -3.12897 0.04627 0.00396 -3.10399 3.11590 0.00320 -0.01714 -3.12983 0.00878 -3.12550 3.11694 -0.01734 0.01759 -3.12350 3.13049 -0.01060 -0.00847 3.13836 3.12578 -0.01058 -0.00471 3.13165 3.13639 -0.01044 -1.31212 1.83162 1.88363 -1.25582 -0.00052 -3.07983 3.08417 0.00487 -3.12681 0.00921 0.01272 -3.13445 3.12879 -0.03057 -0.01068 3.11315 -0.00605 3.13432 3.14118 -0.00163 0.00195 3.14041 -3.12218 0.01628 -0.00298 -3.14112 3.13984 0.00169 0.00500 -3.14001 -3.13342 0.00475 -3.11356 -0.00259 -0.00071 3.11026 3.12052 -0.03950 0.00735 3.13051 -0.00620 3.13012 -3.11766 0.01866 -0.00706 3.12996 -3.13002 0.00700 0.00655 -3.13621 -3.12974 0.01069 0.00010 -3.14033 -3.13691 0.00585 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00004 0.00006 -0.00007 -0.00005 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00018 0.00015 0.00021 0.00018 0.00005 0.00004 0.00002 0.00002 0.00002 0.00001 0.00005 0.00004 -0.00003 0.00002 -0.00006 -0.00001 -0.00003 -0.00001 -0.00001 -0.00000 0.00005 0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00005 -0.00009 0.00002 -0.00003 0.00003 0.00005 -0.00003 -0.00002 0.00000 -0.00000 0.00005 0.00004 0.00003 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 2.49350 2.46372 2.78472 2.70027 2.73626 2.47131 2.80645 2.72958 2.59919 2.65279 2.65394 2.63066 2.06409 2.63016 2.06446 2.63632 2.06348 2.63654 2.06340 2.06401 2.81861 2.57478 2.64513 2.64792 2.62984 2.06460 2.63313 3.30332 2.63462 2.06258 2.63160 2.06175 2.06335 2.65764 2.65694 2.62782 2.06314 2.62533 2.06121 2.63741 2.06286 2.63889 2.06312 2.06418 2.06562 2.06139 1.84404 2.31229 2.03008 2.16722 2.08366 2.20972 2.06278 2.00765 2.02618 2.07002 2.18540 2.11242 2.09245 2.07828 2.10039 2.09667 2.08564 2.10070 2.09713 2.08499 2.09719 2.08847 2.09750 2.09674 2.08813 2.09832 2.09291 2.09526 2.09501 2.05068 2.13625 2.09492 2.08656 2.12898 2.06764 2.10857 2.07736 2.09724 2.11404 2.09957 2.06944 2.09190 2.09109 2.10020 2.08505 2.08964 2.10850 2.09911 2.09999 2.08408 2.11001 2.09093 2.08189 2.09743 2.10662 2.07874 2.09909 2.08261 2.10133 2.09564 2.08977 2.09776 2.09489 2.09136 2.09693 2.09739 2.09277 2.09302 2.26786 2.00541 2.00843 2.21580 2.02236 2.04362 1.91736 -2.91797 0.29595 0.38619 -2.84342 2.83137 -0.28140 -0.37890 2.79152 -0.50564 2.69486 2.71036 -0.37233 2.65649 -0.54066 -0.39949 2.68654 0.03342 3.09706 -2.44978 0.70052 0.63456 -2.49832 -2.85456 0.22484 0.34856 -2.85522 -3.05787 0.02419 0.02078 3.10284 -3.12898 0.04628 0.00397 -3.10396 3.11591 0.00323 -0.01714 -3.12982 0.00877 -3.12548 3.11692 -0.01734 0.01758 -3.12350 3.13046 -0.01061 -0.00847 3.13837 3.12574 -0.01060 -0.00469 3.13165 3.13638 -0.01046 -1.31194 1.83177 1.88384 -1.25564 -0.00047 -3.07979 3.08419 0.00488 -3.12678 0.00922 0.01277 -3.13441 3.12876 -0.03054 -0.01075 3.11314 -0.00608 3.13431 3.14117 -0.00163 0.00200 3.14044 -3.12219 0.01626 -0.00297 -3.14112 3.13984 0.00169 0.00498 -3.14003 -3.13343 0.00475 -3.11361 -0.00268 -0.00070 3.11023 3.12055 -0.03946 0.00732 3.13050 -0.00619 3.13011 -3.11761 0.01870 -0.00703 3.12998 -3.13001 0.00700 0.00654 -3.13620 -3.12974 0.01070 0.00009 -3.14035 -3.13690 0.00584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000602 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.281695e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 42 23 24 23 25 26 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.3195 1.3037 1.4736 1.4289 1.448 1.3078 1.4851 1.4444 1.3754 1.4038 1.4044 1.3921 1.0923 1.3918 1.0925 1.3951 1.0919 1.3952 1.0919 1.0922 1.4915 1.3625 1.3997 1.4012 1.3917 1.0925 1.3934 1.748 1.3942 1.0915 1.3926 1.091 1.0919 1.4064 1.406 1.3906 1.0918 1.3893 1.0907 1.3957 1.0916 1.3964 1.0918 1.0923 1.0931 1.0908 0.9758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 42 42 23 24 24 23 25 25 22 26 26 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 132.4842 116.3151 124.1728 119.3846 126.6082 118.1875 115.0312 116.0917 118.6028 125.2151 121.0328 119.8888 119.0766 120.3432 120.1304 119.4985 120.3616 120.1578 119.4602 120.1604 119.6606 120.1777 120.1344 119.6409 120.2247 119.9145 120.0496 120.0352 117.495 122.3983 120.0303 119.5528 121.9806 118.4665 120.8122 119.0243 120.1627 121.1262 120.2958 118.5705 119.857 119.8102 120.3327 119.4642 119.7277 120.8079 120.2699 120.3208 119.409 120.8948 119.8016 119.2831 120.174 120.7003 119.1028 120.2691 119.3253 120.3971 120.0713 119.7351 120.1929 120.0285 119.8257 120.1453 120.1716 119.9069 119.9214 129.9392 114.9019 115.0739 126.9548 115.8734 117.0914 109.8559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 42 42 18 18 24 24 19 19 25 25 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.71589999999975 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2.57537 2.58549 2.60125 2.60794 2.63335 2.64632 2.66184 2.67775 2.68358 2.68999 2.69633 2.70288 2.70961 2.71731 2.72511 2.74147 2.76709 2.79860 2.80486 2.80600 2.80924 2.81162 2.82466 2.84286 2.87297 2.87610 2.90228 2.90451 2.92919 2.94207 2.94574 2.94955 2.95084 2.95645 2.96258 3.03819 3.07312 3.08076 3.11359 3.12144 3.13554 3.13926 3.14976 3.20773 3.22003 3.25866 3.30542 3.33907 3.37395 3.42208 3.48366 3.61599 3.65099 3.70965 3.72586 3.84161 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C 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 O H -0.107729 0.127544 0.233737 0.080951 0.009629 -0.043393 -0.034260 -0.033106 0.053209 -0.034231 0.040279 -0.015395 0.056066 0.057184 0.059696 -0.111649 0.001944 -0.023531 0.035704 -0.019987 0.054195 -0.011742 -0.019416 0.060290 0.052367 0.064999 0.012539 -0.031451 -0.017273 -0.033424 0.059301 -0.028795 0.047415 -0.000316 0.058790 0.059637 0.064926 0.087323 0.091069 -0.040312 0.093394 -0.085962 -0.122547 0.252330 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6169 1.0034 -3.1371 3.3509 -121.1070 -119.5096 -128.8647 11.5025 22.6589 -11.5759 2.0534 3.6509 -5.7043 11.5025 22.6589 -11.5759 41.2290 -26.4023 -134.5293 -92.7784 44.7961 -45.8971 -91.0979 -1.9709 -22.6064 23.9733 -5090.5280 -3868.5254 -4879.7304 -516.1175 -1411.0553 -682.2508 420.2456 -1287.9126 513.4845 -1661.0828 -1457.8632 -1454.2394 288.7451 -564.5681 -315.3981 0 -1513.5547547 6.323E-9 3.829E-6 1.5266524,2.7143229,-4.2409752,8.5518082,16.8463603,-8.6063708 C01 [X(C24H17Cl1N1O1)] -0.6528036 0.3180168 -1.5769893 0.000004268 -0.000000470 -0.000001888 -0.000003284 -0.000003442 -0.000005104 -0.000006864 0.000003198 0.000001936 -0.000004200 -0.000000080 0.000008722 0.000000611 0.000001469 0.000002148 -0.000003886 -0.000003100 -0.000001366 -0.000003175 0.000000905 0.000001311 -0.000005393 0.000002244 0.000000311 -0.000000388 0.000000386 -0.000000568 -0.000004620 0.000001208 0.000000010 -0.000005380 0.000003502 -0.000000019 -0.000006703 0.000002498 0.000000010 -0.000002771 0.000001050 -0.000000799 -0.000007314 0.000002541 0.000001294 -0.000006152 0.000002196 0.000000405 0.000003103 -0.000001691 -0.000001432 0.000004353 -0.000005448 0.000013198 0.000000351 -0.000000609 0.000000187 -0.000007491 0.000005499 -0.000003726 0.000000827 -0.000003529 0.000007205 0.000000867 -0.000001901 0.000003788 0.000001588 -0.000003557 0.000003308 -0.000003261 -0.000001330 0.000004768 0.000001144 -0.000003663 0.000006399 -0.000004264 -0.000000681 0.000003996 -0.000001720 -0.000002083 0.000006093 0.000007002 -0.000001913 -0.000005056 0.000001295 0.000001132 -0.000000168 0.000001318 0.000002414 -0.000003950 0.000003635 0.000000843 -0.000005335 0.000004265 -0.000000875 -0.000003331 0.000007995 0.000000003 -0.000003884 0.000004319 -0.000001108 -0.000004164 0.000007477 -0.000001620 -0.000005166 0.000005311 -0.000000149 -0.000003891 0.000007260 -0.000000211 -0.000005564 0.000007215 -0.000000345 -0.000005257 0.000003116 -0.000002407 -0.000000204 -0.000003269 0.000000480 0.000003432 -0.000000231 0.000004700 -0.000006380 0.000000999 0.000002250 -0.000002341 -0.000005093 -0.000000835 0.000002193 0.000006656 0.000000065 0.000000050 0.000000483 0.000002463 -0.000001172 353.71589999999975 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;24;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Cl0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4177,1.7226,-.7904;-1.1768,.7211,-1.193;.5326,1.8052,.0983;-.4438,-1.0891,.3827;-.7735,-2.4168,.9605;-1.4652,-3.381,.2104;-.4007,-2.7177,2.2807;-1.78,-4.6155,.7713;-1.7325,-3.1787,-.8292;-.7315,-3.9475,2.8422;.1283,-1.9764,2.8841;-1.4188,-4.8994,2.0886;-2.3049,-5.3629,.1728;-.4507,-4.1625,3.8753;-1.6694,-5.8675,2.5279;1.3365,.7136,.6068;2.711,1.0366,1.0878;3.7251,1.294,.158;3.0265,1.0894,2.4521;5.0207,1.5808,.5774;3.4876,1.2619,-.9079;4.3203,1.3781,2.8814;5.3166,1.6206,1.9392;5.8005,1.7723,-.1619;4.5404,1.4145,3.9494;6.3304,1.8453,2.2767;-1.9493,.9425,-2.4282;-2.4871,-.1399,-3.1472;-2.125,2.2486,-2.9179;-3.1852,.0838,-4.3289;-2.3396,-1.1657,-2.8037;-2.8302,2.4663,-4.095;-1.7171,3.0894,-2.3554;-3.3609,1.3851,-4.8017;-3.5904,-.7624,-4.8869;-2.9716,3.4844,-4.4629;-3.914,1.5582,-5.7276;.8576,-.5574,.7143;1.5456,-1.2748,1.1691;-1.3493,-.4975,-.467;-2.2806,-1.0343,-.6524;1.7875,.8179,3.6549;.878,2.9923,.5247;.3161,3.6714,.106; Gaussian 16 GINC-EXP-12-03 GFERNAN SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.71589999999975 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;24;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0Cl0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4177,1.7226,-.7904;-1.1768,.7211,-1.193;.5326,1.8052,.0983;-.4438,-1.0891,.3827;-.7735,-2.4168,.9605;-1.4652,-3.381,.2104;-.4007,-2.7177,2.2807;-1.78,-4.6155,.7713;-1.7325,-3.1787,-.8292;-.7315,-3.9475,2.8422;.1283,-1.9764,2.8841;-1.4188,-4.8994,2.0886;-2.3049,-5.3629,.1728;-.4507,-4.1625,3.8753;-1.6694,-5.8675,2.5279;1.3365,.7136,.6068;2.711,1.0366,1.0878;3.7251,1.294,.158;3.0265,1.0894,2.4521;5.0207,1.5808,.5774;3.4876,1.2619,-.9079;4.3203,1.3781,2.8814;5.3166,1.6206,1.9392;5.8005,1.7723,-.1619;4.5404,1.4145,3.9494;6.3304,1.8453,2.2767;-1.9493,.9425,-2.4282;-2.4871,-.1399,-3.1473;-2.125,2.2486,-2.9179;-3.1852,.0838,-4.3289;-2.3396,-1.1657,-2.8037;-2.8302,2.4663,-4.095;-1.7171,3.0894,-2.3554;-3.3609,1.3851,-4.8017;-3.5904,-.7624,-4.8869;-2.9716,3.4844,-4.4629;-3.914,1.5582,-5.7276;.8576,-.5574,.7143;1.5456,-1.2748,1.1691;-1.3493,-.4975,-.467;-2.2806,-1.0343,-.6524;1.7875,.8179,3.6549;.878,2.9923,.5247;.3161,3.6714,.106; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 42 23 24 23 25 26 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.3195 1.3037 1.4736 1.4289 1.448 1.3078 1.4851 1.4444 1.3754 1.4038 1.4044 1.3921 1.0923 1.3918 1.0925 1.3951 1.0919 1.3952 1.0919 1.0922 1.4915 1.3625 1.3997 1.4012 1.3917 1.0925 1.3934 1.748 1.3942 1.0915 1.3926 1.091 1.0919 1.4064 1.406 1.3906 1.0918 1.3893 1.0907 1.3957 1.0916 1.3964 1.0918 1.0923 1.0931 1.0908 0.9758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 42 42 23 24 24 23 25 25 22 26 26 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 132.4842 116.3151 124.1728 119.3846 126.6082 118.1875 115.0312 116.0917 118.6028 125.2151 121.0328 119.8888 119.0766 120.3432 120.1304 119.4985 120.3616 120.1578 119.4602 120.1604 119.6606 120.1777 120.1344 119.6409 120.2247 119.9145 120.0496 120.0352 117.495 122.3983 120.0303 119.5528 121.9806 118.4665 120.8122 119.0243 120.1627 121.1262 120.2958 118.5705 119.857 119.8102 120.3327 119.4642 119.7277 120.8079 120.2699 120.3208 119.409 120.8948 119.8016 119.2831 120.174 120.7003 119.1028 120.2691 119.3253 120.3971 120.0713 119.7351 120.1929 120.0285 119.8257 120.1453 120.1716 119.9069 119.9214 129.9392 114.9019 115.0739 126.9548 115.8734 117.0914 109.8559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 42 42 18 18 24 24 19 19 25 25 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 42 22 42 23 24 23 24 23 25 23 25 22 26 22 26 20 26 20 26 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -167.1872 16.956 22.1271 -162.9134 162.2281 -16.1165 -21.7055 159.9499 -28.9737 154.4026 155.2886 -21.3351 152.2071 -30.9747 -22.89 153.9283 1.9115 177.4471 -140.3651 40.135 36.3604 -143.1395 -163.5489 12.8872 19.9702 -163.5937 -175.2053 1.3823 1.1948 177.7824 -179.277 2.6509 0.2268 -177.8452 178.5279 0.1835 -0.9818 -179.3262 0.5033 -179.078 178.5875 -0.9937 1.008 -178.9635 179.3639 -0.6076 -0.4853 179.8146 179.0938 -0.6063 -0.2696 179.4305 179.7017 -0.5982 -75.1788 104.9439 107.9241 -71.9531 -0.03 -176.4611 176.71 0.2788 -179.1527 0.5277 0.7288 -179.5908 179.2664 -1.7513 -0.6121 178.3702 -0.3468 179.5835 179.9764 -0.0933 0.1115 179.932 -178.888 0.9326 -0.1707 -179.973 179.8993 0.097 0.2866 -179.9093 -179.5319 0.2721 -178.3939 -0.1483 -0.0408 178.2047 178.7926 -2.2634 0.4213 179.3652 -0.3551 179.3424 -178.6285 1.069 -0.4046 179.3336 -179.3371 0.401 0.375 -179.6916 -179.3211 0.6123 0.0057 -179.9277 -179.7316 0.335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00602 0.00714 0.00804 0.01073 0.01257 0.01409 0.01570 0.01611 0.01667 0.01803 0.01806 0.01850 0.01880 0.01886 0.01894 0.01903 0.02129 0.02292 0.02347 0.02364 0.02400 0.02455 0.02553 0.02598 0.02640 0.02666 0.02695 0.02783 0.02880 0.02888 0.02904 0.02955 0.02981 0.03017 0.03022 0.03051 0.03126 0.03690 0.03734 0.04712 0.10785 0.10816 0.10827 0.11241 0.11357 0.11507 0.11543 0.11601 0.11871 0.12077 0.12151 0.12190 0.12334 0.12412 0.12535 0.13039 0.13568 0.15950 0.16562 0.16895 0.17516 0.17988 0.18402 0.18582 0.18984 0.19163 0.19222 0.19240 0.19349 0.19768 0.20029 0.20175 0.20245 0.21174 0.23885 0.25279 0.26648 0.27172 0.28600 0.29732 0.30590 0.32475 0.33181 0.33382 0.34609 0.36245 0.36425 0.36446 0.36524 0.36543 0.36582 0.36609 0.36634 0.36672 0.36720 0.36754 0.36796 0.36814 0.36928 0.37155 0.37534 0.38170 0.39894 0.41644 0.43214 0.43519 0.43610 0.43963 0.44356 0.46567 0.48235 0.48564 0.48682 0.48873 0.49051 0.49264 0.50774 0.51661 0.52734 0.52763 0.52988 0.53853 0.54722 0.59772 0.67295 Angle between quadratic step and forces= 73.06 degrees. 1 2 0.00012775 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.49349 2.46372 2.78473 2.70028 2.73624 2.47130 2.80644 2.72957 2.59918 2.65278 2.65394 2.63067 2.06409 2.63016 2.06447 2.63632 2.06348 2.63654 2.06340 2.06401 2.81861 2.57478 2.64512 2.64794 2.62985 2.06460 2.63312 3.30331 2.63462 2.06258 2.63160 2.06175 2.06335 2.65764 2.65693 2.62782 2.06313 2.62533 2.06121 2.63741 2.06286 2.63888 2.06312 2.06418 2.06562 2.06140 1.84403 2.31228 2.03008 2.16722 2.08365 2.20973 2.06276 2.00767 2.02618 2.07001 2.18542 2.11242 2.09245 2.07828 2.10039 2.09667 2.08564 2.10071 2.09715 2.08497 2.09719 2.08847 2.09750 2.09674 2.08813 2.09832 2.09290 2.09526 2.09501 2.05068 2.13625 2.09492 2.08659 2.12896 2.06763 2.10857 2.07737 2.09724 2.11405 2.09956 2.06945 2.09190 2.09108 2.10020 2.08504 2.08964 2.10850 2.09911 2.09999 2.08408 2.11001 2.09093 2.08188 2.09743 2.10662 2.07874 2.09909 2.08262 2.10133 2.09564 2.08977 2.09776 2.09489 2.09135 2.09693 2.09739 2.09277 2.09302 2.26787 2.00542 2.00842 2.21578 2.02237 2.04363 1.91735 -2.91797 0.29594 0.38619 -2.84338 2.83141 -0.28129 -0.37883 2.79165 -0.50569 2.69483 2.71030 -0.37237 2.65651 -0.54061 -0.39951 2.68656 0.03336 3.09704 -2.44983 0.70049 0.63461 -2.49826 -2.85447 0.22492 0.34855 -2.85525 -3.05791 0.02413 0.02085 3.10289 -3.12897 0.04627 0.00396 -3.10399 3.11590 0.00320 -0.01714 -3.12983 0.00878 -3.12550 3.11694 -0.01734 0.01759 -3.12350 3.13049 -0.01060 -0.00847 3.13836 3.12578 -0.01058 -0.00471 3.13165 3.13639 -0.01044 -1.31212 1.83162 1.88363 -1.25582 -0.00052 -3.07983 3.08417 0.00487 -3.12681 0.00921 0.01272 -3.13445 3.12879 -0.03057 -0.01068 3.11315 -0.00605 3.13432 3.14118 -0.00163 0.00195 3.14041 -3.12218 0.01628 -0.00298 -3.14112 3.13984 0.00169 0.00500 -3.14001 -3.13342 0.00475 -3.11356 -0.00259 -0.00071 3.11026 3.12052 -0.03950 0.00735 3.13051 -0.00620 3.13012 -3.11766 0.01866 -0.00706 3.12996 -3.13002 0.00700 0.00655 -3.13621 -3.12974 0.01069 0.00010 -3.14033 -3.13691 0.00585 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 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 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00001 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00005 -0.00010 -0.00005 -0.00011 0.00005 0.00004 0.00006 0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00006 0.00004 0.00006 0.00004 -0.00002 -0.00004 -0.00012 -0.00011 -0.00003 -0.00002 0.00005 0.00006 -0.00004 -0.00003 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00022 0.00019 0.00023 0.00021 0.00007 0.00006 0.00005 0.00004 0.00002 0.00001 0.00005 0.00004 -0.00004 0.00001 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00005 0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00008 0.00001 -0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00000 -0.00000 0.00004 0.00004 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 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 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00001 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00005 -0.00010 -0.00005 -0.00011 0.00005 0.00004 0.00006 0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00006 0.00004 0.00006 0.00004 -0.00002 -0.00004 -0.00012 -0.00011 -0.00003 -0.00002 0.00005 0.00006 -0.00004 -0.00003 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00022 0.00019 0.00023 0.00021 0.00007 0.00006 0.00005 0.00004 0.00002 0.00001 0.00005 0.00004 -0.00004 0.00001 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00005 0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00008 0.00001 -0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00000 -0.00000 0.00004 0.00004 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 2.49350 2.46372 2.78473 2.70028 2.73625 2.47131 2.80644 2.72957 2.59919 2.65279 2.65394 2.63066 2.06409 2.63016 2.06446 2.63632 2.06348 2.63654 2.06340 2.06401 2.81861 2.57478 2.64513 2.64793 2.62985 2.06460 2.63313 3.30331 2.63462 2.06258 2.63160 2.06175 2.06335 2.65764 2.65694 2.62782 2.06314 2.62533 2.06121 2.63741 2.06286 2.63889 2.06312 2.06418 2.06562 2.06139 1.84404 2.31228 2.03008 2.16722 2.08365 2.20973 2.06278 2.00765 2.02618 2.07001 2.18541 2.11242 2.09246 2.07828 2.10039 2.09667 2.08565 2.10070 2.09713 2.08499 2.09719 2.08847 2.09750 2.09674 2.08813 2.09832 2.09291 2.09526 2.09501 2.05068 2.13625 2.09491 2.08656 2.12898 2.06764 2.10857 2.07736 2.09724 2.11404 2.09957 2.06944 2.09190 2.09109 2.10020 2.08505 2.08964 2.10850 2.09911 2.09999 2.08408 2.11001 2.09093 2.08188 2.09743 2.10662 2.07874 2.09909 2.08261 2.10133 2.09564 2.08977 2.09776 2.09489 2.09136 2.09693 2.09739 2.09277 2.09302 2.26787 2.00542 2.00842 2.21580 2.02236 2.04362 1.91736 -2.91798 0.29593 0.38618 -2.84341 2.83137 -0.28139 -0.37889 2.79154 -0.50564 2.69487 2.71036 -0.37232 2.65650 -0.54064 -0.39950 2.68655 0.03342 3.09707 -2.44977 0.70053 0.63459 -2.49829 -2.85459 0.22481 0.34851 -2.85527 -3.05786 0.02419 0.02081 3.10286 -3.12898 0.04627 0.00397 -3.10396 3.11591 0.00322 -0.01714 -3.12983 0.00877 -3.12549 3.11692 -0.01734 0.01758 -3.12350 3.13047 -0.01061 -0.00847 3.13837 3.12575 -0.01059 -0.00469 3.13165 3.13639 -0.01046 -1.31190 1.83181 1.88386 -1.25561 -0.00046 -3.07977 3.08422 0.00491 -3.12678 0.00922 0.01277 -3.13441 3.12875 -0.03055 -0.01074 3.11314 -0.00607 3.13431 3.14117 -0.00163 0.00199 3.14043 -3.12219 0.01625 -0.00298 -3.14112 3.13984 0.00169 0.00498 -3.14003 -3.13342 0.00476 -3.11360 -0.00267 -0.00070 3.11023 3.12055 -0.03946 0.00733 3.13050 -0.00619 3.13011 -3.11761 0.01869 -0.00704 3.12997 -3.13001 0.00700 0.00654 -3.13621 -3.12974 0.01070 0.00009 -3.14035 -3.13690 0.00584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000640 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.659438e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 42 23 24 23 25 26 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.3195 1.3037 1.4736 1.4289 1.448 1.3078 1.4851 1.4444 1.3754 1.4038 1.4044 1.3921 1.0923 1.3918 1.0925 1.3951 1.0919 1.3952 1.0919 1.0922 1.4915 1.3625 1.3997 1.4012 1.3917 1.0925 1.3934 1.748 1.3942 1.0915 1.3926 1.091 1.0919 1.4064 1.406 1.3906 1.0918 1.3893 1.0907 1.3957 1.0916 1.3964 1.0918 1.0923 1.0931 1.0908 0.9758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 42 42 23 24 24 23 25 25 22 26 26 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 132.4842 116.3151 124.1728 119.3846 126.6082 118.1875 115.0312 116.0917 118.6028 125.2151 121.0328 119.8888 119.0766 120.3432 120.1304 119.4985 120.3616 120.1578 119.4602 120.1604 119.6606 120.1777 120.1344 119.6409 120.2247 119.9145 120.0496 120.0352 117.495 122.3983 120.0303 119.5528 121.9806 118.4665 120.8122 119.0243 120.1627 121.1262 120.2958 118.5705 119.857 119.8102 120.3327 119.4642 119.7277 120.8079 120.2699 120.3208 119.409 120.8948 119.8016 119.2831 120.174 120.7003 119.1028 120.2691 119.3253 120.3971 120.0713 119.7351 120.1929 120.0285 119.8257 120.1453 120.1716 119.9069 119.9214 129.9392 114.9019 115.0739 126.9548 115.8734 117.0914 109.8559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 42 42 18 18 24 24 19 19 25 25 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 42 22 42 23 24 23 24 23 25 23 25 22 26 22 26 20 26 20 26 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -167.1872 16.956 22.1271 -162.9134 162.2281 -16.1165 -21.7055 159.9499 -28.9737 154.4026 155.2886 -21.3351 152.2071 -30.9747 -22.89 153.9283 1.9115 177.4471 -140.3651 40.135 36.3604 -143.1395 -163.5489 12.8872 19.9702 -163.5937 -175.2053 1.3823 1.1948 177.7824 -179.277 2.6509 0.2268 -177.8452 178.5279 0.1835 -0.9818 -179.3262 0.5033 -179.078 178.5875 -0.9937 1.008 -178.9635 179.3639 -0.6076 -0.4853 179.8146 179.0938 -0.6063 -0.2696 179.4305 179.7017 -0.5982 -75.1788 104.9439 107.9241 -71.9531 -0.03 -176.4611 176.71 0.2788 -179.1527 0.5277 0.7288 -179.5908 179.2664 -1.7513 -0.6121 178.3702 -0.3468 179.5835 179.9764 -0.0933 0.1115 179.932 -178.888 0.9326 -0.1707 -179.973 179.8993 0.097 0.2866 -179.9093 -179.5319 0.2721 -178.3939 -0.1483 -0.0408 178.2047 178.7926 -2.2634 0.4213 179.3652 -0.3551 179.3424 -178.6285 1.069 -0.4046 179.3336 -179.3371 0.401 0.375 -179.6916 -179.3211 0.6123 0.0057 -179.9277 -179.7316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 44 44 44 1.00e+00 60 F 0.000000 1.319499 0.000000 1.303743 2.400946 0.000000 3.046671 2.509333 3.067773 0.000000 4.508547 3.827122 4.502800 1.485105 0.000000 5.305181 4.345093 5.558809 2.515093 1.403791 0.000000 5.398861 4.949128 5.107893 2.501314 1.404406 2.420576 0.000000 6.668308 5.718591 6.857635 3.791082 2.425487 1.392090 2.789681 0.000000 5.074704 3.955988 5.552516 2.737866 2.168651 1.092271 3.414298 2.151372 0.000000 6.741213 6.186836 6.497749 3.781875 2.426010 2.790318 1.391820 2.415410 3.882306 0.000000 5.242344 5.059844 4.714286 2.715052 2.169660 3.414783 1.092468 3.882058 4.323939 2.150880 0.000000 7.289851 6.512917 7.260986 4.287152 2.802200 2.415709 2.415261 1.395080 3.401889 1.395197 3.401569 0.000000 7.395519 6.336713 7.709706 4.666221 3.412481 2.152842 3.881530 1.091948 2.470344 3.406573 4.973941 2.161049 0.000000 7.510218 7.075579 7.130621 4.652302 3.412819 3.882194 2.152355 3.406868 4.974212 1.091907 2.469153 2.161620 4.311296 0.000000 8.377789 7.582732 8.344031 5.379364 3.894425 3.405226 3.404728 2.159914 4.301600 2.159866 4.301123 1.092225 2.490936 2.491569 0.000000 2.459229 3.091301 1.447955 2.543557 3.791750 4.977209 4.194492 6.175745 5.160572 5.567747 3.725814 6.426062 7.097415 6.136213 7.485843 0.000000 3.713119 4.518420 2.513047 3.868895 4.907560 6.142060 5.019968 7.226016 6.417793 6.306311 4.355968 7.300217 8.182314 6.692975 8.302306 1.491543 0.000000 4.271567 5.116799 3.233737 4.807229 5.886609 6.985493 6.133668 8.099687 7.124969 7.385106 5.573471 8.279256 8.982007 7.812056 9.273880 2.498690 1.399739 0.000000 4.772562 5.575790 3.503179 4.590347 5.381351 6.721961 5.125365 7.646812 7.185514 6.296459 4.240903 7.467232 8.674783 6.457450 8.393839 2.530219 1.401232 2.406753 0.000000 5.609608 6.502448 4.519201 6.084985 7.049894 8.174363 7.125305 9.202248 8.380748 8.293332 6.473757 9.259841 10.101670 8.590510 10.199978 3.784949 2.427254 1.391656 2.780755 0.000000 3.934150 4.704230 3.168540 4.759056 5.931377 6.880155 6.412734 8.069164 6.853790 7.681282 6.012495 8.426989 8.866210 8.234829 9.446069 2.687377 2.153336 1.092541 3.395828 2.158302 0.000000 6.004163 6.873861 4.719637 5.918384 6.636150 7.953285 6.278871 8.808483 8.436191 7.340570 5.368890 8.542445 9.832156 7.378853 9.407467 3.810244 2.433829 2.788970 1.393387 2.416685 3.881504 0.000000 6.351705 7.265241 5.129337 6.553450 7.372162 8.602162 7.185077 9.519196 8.965904 8.270365 6.383522 9.375470 10.487027 8.393671 10.257837 4.294040 2.802732 2.410866 2.406182 1.394180 3.402967 1.392585 0.000000 6.250073 7.130887 5.274401 6.890210 7.875668 8.915380 8.036235 9.956832 9.038972 9.187369 7.450088 10.084402 10.803743 9.518251 11.018223 4.651696 3.412934 2.153658 3.872217 1.091470 2.483214 3.407137 2.161488 0.000000 6.866143 7.720802 5.571922 6.620544 7.200721 8.546551 6.653875 9.295611 9.125871 7.600622 5.665614 8.879212 10.346696 7.484547 9.675221 4.682798 3.417345 3.879944 2.153968 3.410134 4.972460 1.091034 2.164707 4.315002 0.000000 7.413508 8.346278 6.193720 7.621555 8.388346 9.610131 8.131984 10.477929 9.994881 9.151343 7.310275 10.275094 11.443504 9.199552 11.115213 5.385902 3.894595 3.403001 3.393818 2.161700 4.308569 2.150528 1.091877 2.496620 2.487569 0.000000 2.374149 1.473614 3.645166 3.780816 4.914306 5.088064 6.161818 6.415350 4.425794 7.291887 6.407501 7.403407 6.830052 8.248616 8.427144 4.478893 5.838605 6.245850 6.971154 7.617198 5.654442 8.227358 8.504557 8.116827 9.111125 9.565811 0.000000 3.647736 2.505520 4.841058 4.187642 4.999414 4.777263 6.360820 5.990502 3.895749 7.311167 6.825660 7.155983 6.191585 8.345266 8.104377 5.426063 6.807367 7.181406 7.953841 8.555768 6.532746 9.219008 9.479973 9.014015 10.107654 10.540841 1.406362 0.000000 2.778076 2.491544 4.044356 4.986035 6.215710 6.474102 7.393416 7.800397 5.828609 8.573952 7.522701 8.755495 8.217111 9.489619 9.784487 5.173231 6.395433 6.678027 7.531154 7.982731 6.042724 8.713884 8.908625 8.404447 9.606418 9.931805 1.405989 2.426723 0.000000 4.781789 3.778111 6.032040 5.575837 6.328276 5.963902 7.699876 7.076058 5.000217 8.584682 8.200649 8.314866 7.120905 9.634149 9.204962 6.723436 8.063118 8.327632 9.250849 9.677279 7.590602 10.487931 10.673905 10.047721 11.401152 11.716832 2.424357 1.390580 2.793117 0.000000 4.011110 2.739842 5.049497 3.708502 4.264645 3.841458 5.658523 4.999549 2.884354 6.496221 6.252886 6.222817 5.145668 7.560258 7.140196 5.355153 6.745535 7.183472 7.842422 8.552700 6.591130 9.118418 9.427414 9.048244 9.979782 10.490254 2.176603 1.091763 3.422964 2.145341 0.000000 4.158473 3.768380 5.415572 6.195506 7.323379 7.388447 8.568778 8.656513 6.613288 9.678050 8.786142 9.720165 8.932301 10.636090 10.707994 6.522277 7.720721 7.901482 8.891555 9.178840 7.177856 10.049035 10.173326 9.509877 10.960990 11.175876 2.424053 2.794297 1.389267 2.420113 3.885746 0.000000 2.450686 2.692960 3.568046 5.155409 6.496490 6.965109 7.546420 8.315446 6.451272 8.803668 7.517974 9.146581 8.841928 9.644429 10.201741 4.872799 5.973114 6.257679 7.043703 7.501711 5.702981 8.173334 8.371069 7.941039 9.039504 9.368432 2.160722 3.413022 1.090745 3.883798 4.323712 2.157145 0.000000 4.986638 4.270157 6.272616 6.442739 7.372398 7.171492 8.703770 8.340606 6.265854 9.683997 9.085444 9.525940 8.449689 10.702101 10.449153 7.195082 8.466150 8.649759 9.669717 9.961127 7.878977 10.864215 10.990663 10.276546 11.790389 12.009878 2.796810 2.413820 2.412839 1.395657 3.397301 1.396437 3.404571 0.000000 5.746507 4.655288 6.960183 6.146242 6.698051 6.111919 8.085244 7.080928 5.074954 8.834995 8.700024 8.395725 6.958304 9.909276 9.204960 7.525610 8.867990 9.121222 10.053516 10.464235 8.368278 11.291938 11.472128 10.813793 12.203657 12.511596 3.412494 2.152011 3.884692 1.091617 2.463094 3.410214 4.975391 2.161454 0.000000 4.807619 4.642115 5.991927 7.126403 8.310762 8.440476 9.515794 9.717266 7.689965 10.659026 9.664724 10.752731 10.010445 11.591117 11.748377 7.206889 8.312269 8.425920 9.462007 9.638723 7.700529 10.561583 10.637443 9.918578 11.466529 11.603296 3.412691 3.886034 2.151916 3.409920 4.977487 1.091757 2.484190 2.161766 4.312545 0.000000 6.052012 5.362455 7.333102 7.509034 8.390091 8.102539 9.734381 9.214350 7.154789 10.671544 10.148592 10.441223 9.236094 11.701925 11.328355 8.270838 9.519069 9.647091 10.737663 10.935389 8.837468 11.914346 11.999530 11.197918 12.850771 13.003844 3.889125 3.402608 3.401720 2.158985 4.295019 2.159842 4.306148 1.092316 2.489288 2.489579 0.000000 3.014788 3.067735 2.463156 1.444426 2.485719 3.690776 2.950227 4.840314 3.995277 4.306523 2.693195 5.091586 5.778231 4.969904 6.154062 1.362514 2.472903 3.458267 3.230474 4.682078 3.585814 4.520258 5.111439 5.534157 5.283673 6.177836 4.472517 5.125712 5.473809 6.495332 4.792537 6.772816 5.417711 7.210779 7.155431 7.602757 8.291071 0.000000 4.083935 4.119995 3.414569 2.147277 2.593524 3.797380 2.665704 4.730604 4.285343 3.889505 2.332846 4.771977 5.703712 4.432545 5.768561 2.076917 2.589786 3.517244 3.070576 4.536566 3.810482 4.203400 4.816288 5.399981 4.891927 5.818574 5.483689 6.015107 6.526198 7.379318 5.557861 7.800829 6.489509 8.173078 7.957147 8.647185 9.241065 1.093078 0.000000 2.429201 1.428929 3.027117 1.375425 2.460307 2.964260 3.657681 4.321721 2.732588 4.820262 3.949672 5.090487 4.999524 5.752803 6.157033 3.135855 4.610479 5.417516 5.494234 6.781350 5.165768 6.846433 7.396644 7.507582 7.605811 8.484949 2.505947 2.933657 3.761636 4.315439 2.624424 4.913139 4.070291 5.136207 4.962721 5.869776 6.203026 2.503880 3.414884 0.000000 3.330111 2.142941 4.067004 2.109102 2.604660 2.629911 3.869209 3.886265 2.220432 4.806125 4.381453 4.816145 4.406685 5.799490 5.817908 4.210092 5.677414 6.492040 6.504883 7.852421 6.213701 7.866357 8.454768 8.568633 8.584834 9.540540 2.677819 2.658340 3.991775 3.947797 2.156159 4.940334 4.496955 4.923133 4.440780 5.951083 5.928425 3.455992 4.244519 1.090844 0.000000 5.044029 5.683147 3.898586 4.395772 4.927723 6.330526 4.379203 7.110873 6.962081 5.451152 3.339954 6.739599 8.189980 5.464655 7.610239 3.082993 2.736851 4.026034 1.748036 4.528404 4.889418 2.706814 4.005286 5.619850 2.832111 4.857266 7.140250 8.090678 7.781800 9.434406 7.917155 9.170612 7.318864 9.916749 10.216742 9.780461 11.003931 3.376895 3.258402 5.344119 6.207512 0.000000 2.240689 3.511518 1.307755 4.292423 5.672403 6.797636 6.109202 8.062550 6.835856 7.491451 5.551241 8.366636 8.947881 8.011384 9.433894 2.325765 2.738882 3.335291 3.457095 4.376834 3.443268 4.473117 4.856261 5.117602 5.256511 5.840694 4.573310 5.883727 4.628475 6.966118 6.222552 5.947161 3.878052 6.994435 7.959287 6.319643 8.006983 3.554796 4.366762 4.257087 5.251276 3.918300 0.000000 2.267125 3.552451 1.878654 4.828635 6.243680 7.274565 6.786954 8.573724 7.210735 8.162777 6.296802 8.966556 9.407049 8.727201 10.039815 3.168639 3.693429 4.156401 4.417763 5.169719 4.109954 5.384740 5.707136 5.810022 6.140829 6.649716 4.359038 5.741759 4.138513 6.693166 6.238295 5.385120 3.245188 6.544695 7.736188 5.631951 7.509376 4.306465 5.206347 4.525595 5.427815 4.785562 0.975819 0.000000 0.2031371 0.1310037 0.0872763 1 -1513.55475470 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.56D-14 1.00D-09 XBig12= 1.62D+02 4.74D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.56D-14 1.00D-09 XBig12= 1.37D+01 5.89D-01. 132 vectors produced by pass 2 Test12= 3.56D-14 1.00D-09 XBig12= 4.12D-01 7.28D-02. 132 vectors produced by pass 3 Test12= 3.56D-14 1.00D-09 XBig12= 5.69D-03 5.77D-03. 132 vectors produced by pass 4 Test12= 3.56D-14 1.00D-09 XBig12= 5.20D-05 4.43D-04. 132 vectors produced by pass 5 Test12= 3.56D-14 1.00D-09 XBig12= 3.27D-07 3.91D-05. 126 vectors produced by pass 6 Test12= 3.56D-14 1.00D-09 XBig12= 1.97D-09 3.28D-06. 56 vectors produced by pass 7 Test12= 3.56D-14 1.00D-09 XBig12= 1.07D-11 2.45D-07. 3 vectors produced by pass 8 Test12= 3.56D-14 1.00D-09 XBig12= 5.41D-14 1.83D-08. 1 vectors produced by pass 9 Test12= 3.56D-14 1.00D-09 XBig12= 3.11D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.75D-15 Solved reduced A of dimension 978 with 135 vectors. Isotropic polarizability for W= 0.000000 406.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT15503.200S 2025-11-25T15:01:24.000 -10.38690 -10.38270 -10.38232 -10.37462 -10.35965 -10.34973 -10.34078 -10.33956 -10.33341 -10.33029 -10.33007 -10.32792 -10.32761 -10.32674 -10.32630 -10.32477 -10.32259 -10.32193 -10.32180 -10.32118 -10.31935 -10.31925 -9.60618 -7.35999 -7.35039 -7.35004 -1.24355 -1.09646 -1.01798 -0.99432 -0.98401 -0.96413 -0.95146 -0.94225 -0.90097 -0.86574 -0.86299 -0.85975 -0.85498 -0.84321 -0.82811 -0.80925 -0.75623 -0.73757 -0.72520 -0.71744 -0.71355 -0.70678 -0.69627 -0.68415 -0.65743 -0.64587 -0.62852 -0.62435 -0.60076 -0.58386 -0.58218 -0.57828 -0.57157 -0.56496 -0.55759 -0.55309 -0.54771 -0.54139 -0.53054 -0.52914 -0.52653 -0.52499 -0.52216 -0.51553 -0.50348 -0.49548 -0.48898 -0.47387 -0.46495 -0.46150 -0.45779 -0.45010 -0.44722 -0.44487 -0.43892 -0.43437 -0.41457 -0.40364 -0.39618 -0.35748 -0.35710 -0.35539 -0.35328 -0.34241 -0.33853 -0.07845 -0.05631 0.02315 0.02664 0.03552 0.03912 0.04009 0.05484 0.09984 0.11720 0.12628 0.13299 0.13985 0.15090 0.16181 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2.05393 2.05843 2.05971 2.06959 2.07380 2.08615 2.10486 2.12100 2.13166 2.13799 2.15187 2.16768 2.18076 2.18903 2.19067 2.20401 2.21802 2.22020 2.22490 2.22933 2.23514 2.24330 2.25777 2.27395 2.28914 2.29390 2.30702 2.32315 2.33392 2.34765 2.35189 2.35867 2.36221 2.36919 2.37187 2.38019 2.38354 2.38545 2.39431 2.39626 2.41471 2.41561 2.41766 2.42647 2.45630 2.47689 2.49315 2.50232 2.52196 2.56428 2.57537 2.58549 2.60125 2.60794 2.63335 2.64632 2.66184 2.67775 2.68358 2.68999 2.69633 2.70288 2.70961 2.71731 2.72511 2.74147 2.76709 2.79860 2.80486 2.80600 2.80924 2.81162 2.82466 2.84286 2.87297 2.87610 2.90228 2.90451 2.92919 2.94207 2.94574 2.94955 2.95084 2.95645 2.96258 3.03819 3.07312 3.08076 3.11359 3.12144 3.13554 3.13926 3.14976 3.20773 3.22003 3.25866 3.30542 3.33907 3.37395 3.42208 3.48366 3.61599 3.65099 3.70965 3.72586 3.84161 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C 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 O H -0.107728 0.127544 0.233737 0.080951 0.009629 -0.043393 -0.034260 -0.033106 0.053209 -0.034231 0.040279 -0.015395 0.056066 0.057184 0.059695 -0.111650 0.001944 -0.023531 0.035705 -0.019987 0.054195 -0.011742 -0.019416 0.060289 0.052367 0.064999 0.012539 -0.031451 -0.017273 -0.033424 0.059301 -0.028796 0.047415 -0.000316 0.058791 0.059637 0.064926 0.087324 0.091069 -0.040312 0.093394 -0.085962 -0.122547 0.252331 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 16 17 18 19 20 22 23 27 28 29 30 32 34 38 40 42 43 N C C C C C C C C C C C C C C C C C C C C C C C C Cl O -0.107728 0.127544 0.233737 0.080951 0.009629 0.009816 0.006019 0.022960 0.022953 0.044300 -0.111650 0.001944 0.030664 0.035705 0.040302 0.040625 0.045583 0.012539 0.027850 0.030142 0.025367 0.030842 0.064610 0.178393 0.053083 -0.085962 0.129784 1.00000 369.853 62.014 409.719 128.613 -73.137 439.935 290.179 45.742 327.766 72.322 -33.852 342.008 -14.1166 -9.1259 -0.0023 -0.0013 -0.0004 2.8064 14.7970 31.3311 43.5436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3027 30.7931 43.5303 45.2411 56.0658 59.9711 76.4067 82.8584 113.6487 140.7118 163.2829 172.4560 220.2297 235.3543 253.5194 269.0445 278.1630 304.9405 334.3131 354.1979 408.5649 417.8585 421.0974 423.7781 448.6841 468.9394 479.3517 499.1415 520.8879 537.6664 583.0308 620.3915 629.3998 631.9587 639.0926 651.4485 667.2087 677.2397 705.8544 714.8121 726.1705 727.4371 762.8468 778.0164 788.0811 802.4664 807.9928 818.7004 853.8166 874.3775 880.3935 907.9830 911.9251 940.4264 974.2265 987.1201 988.7191 1001.1267 1010.8674 1016.5753 1020.7572 1030.0233 1030.2642 1043.3080 1054.6982 1055.9285 1057.2646 1059.3847 1069.2927 1074.1343 1098.3205 1109.2214 1114.1148 1117.8175 1155.6723 1168.4162 1171.0470 1171.1075 1187.3178 1193.3174 1235.1064 1263.1219 1281.6693 1306.8268 1325.3750 1328.3329 1331.3435 1348.2347 1368.7100 1376.3955 1387.4806 1430.6228 1476.8558 1483.6876 1489.9203 1509.4792 1526.4713 1537.8435 1539.1423 1551.7622 1606.4035 1645.9665 1657.5025 1664.1953 1666.4558 1683.6221 1688.5673 1691.9079 1724.9263 3211.3565 3213.4671 3214.0265 3216.1623 3216.3144 3222.2529 3223.3121 3223.4718 3228.8281 3229.6169 3234.8940 3235.5558 3236.9123 3237.3468 3241.3154 3245.0084 3719.0023 8.3157 6.3437 4.6735 4.1877 5.5539 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