Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 18-Jul-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 330.27359999999976 1 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;1;46;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;43;44;45;47/rA:47nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3449,1.7122,-.7637;-1.1166,.7562,-1.1575;.3018,1.786,.4467;-.5328,-1.0602,.4627;-.9239,-2.3509,1.1003;-1.6728,-3.3141,.4082;-.546,-2.6164,2.4255;-2.0418,-4.506,1.0285;-1.952,-3.1408,-.6337;-.9217,-3.8054,3.047;.0317,-1.8752,2.9837;-1.6701,-4.7543,2.35;-2.6172,-5.2492,.4719;-.6292,-3.9901,4.0831;-1.9599,-5.689,2.8354;1.2754,.681,.7097;2.673,1.0526,1.0334;3.2606,2.1645,.4097;3.4385,.3092,1.9444;4.5817,2.5135,.6784;2.6826,2.7559,-.3049;4.7587,.6622,2.2148;2.9933,-.5418,2.4651;5.3357,1.7633,1.5815;5.0248,3.3775,.1782;5.3377,.077,2.9329;-1.7553,.8963,-2.4981;-2.1849,-.2255,-3.2209;-1.9076,2.1708,-3.0629;-2.7532,-.0744,-4.4847;-2.057,-1.2283,-2.8075;-2.4805,2.3202,-4.3221;-1.5777,3.0429,-2.4951;-2.9046,1.1976,-5.0362;-3.0754,-.9565,-5.0424;-2.6012,3.3186,-4.7485;-3.3543,1.3154,-6.0248;.819,-.5946,.7461;1.5213,-1.3755,1.0513;-1.4077,-.4391,-.3794;-2.3757,-.9124,-.5577;6.7944,2.1536,1.8839;6.8393,2.666,2.8221;7.3975,1.271,1.9302;7.1598,2.795,1.1093;.1537,2.7559,1.2348;-.159,3.5209,.7463; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/AKS/H_AKS661.log nprocshared=44 mem=120GB chk=h661.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 SMD(DCM)-wB97x-D/def2-SVP Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 42 42 42 46 2 3 27 40 16 46 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 43 44 45 47 1.2902 1.3743 1.4916 1.4556 1.496 1.2584 1.4918 1.4576 1.364 1.4027 1.4034 1.3934 1.0924 1.3933 1.093 1.3951 1.0924 1.395 1.0924 1.0924 1.482 1.3553 1.4037 1.4031 1.3925 1.093 1.3931 1.0925 1.3953 1.0923 1.3951 1.0924 1.54 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0937 1.0921 1.07 1.07 1.07 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 24 24 24 43 43 44 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 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 42 42 42 42 42 42 46 3 27 40 40 16 46 46 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 43 44 45 44 45 45 47 126.1693 117.446 124.3954 118.1578 114.9166 122.521 122.3985 115.8785 119.3203 124.713 121.5466 119.778 118.6744 120.6018 119.8756 119.5086 120.6649 119.7576 119.566 120.2245 119.6449 120.1288 120.1492 119.6831 120.1675 119.6807 120.1658 120.153 117.8343 118.7402 123.2079 119.7569 121.5686 118.6712 120.6563 119.8501 119.488 120.5828 119.992 119.4118 120.185 119.6524 120.1627 120.2534 119.608 120.1363 119.6478 120.1766 120.1747 121.2956 119.5933 119.099 120.3726 120.2406 119.3733 120.4503 118.9295 120.618 120.111 119.717 120.1716 120.094 119.7941 120.1114 119.8722 120.0587 120.0691 127.4262 114.9413 117.6021 125.1463 116.4758 118.1642 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3 3 2 2 1 1 40 40 1 1 27 27 1 1 46 46 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 20 20 22 22 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 46 46 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 42 42 42 42 42 42 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 27 40 16 46 28 29 28 29 4 41 4 41 17 38 17 38 47 47 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 43 44 45 43 44 45 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 178.0855 -1.5706 61.1714 -123.3806 156.2602 -22.462 -24.0617 157.2162 -33.9117 151.5184 146.4344 -28.1355 124.387 -60.7985 -51.0671 123.7473 -21.7927 153.3171 -139.3917 40.9663 37.3542 -142.2878 -155.2506 22.6793 28.2012 -153.8689 -174.3395 0.1469 2.0984 176.5848 -179.1885 2.1797 0.4573 -178.1745 178.8489 0.0854 -0.8033 -179.5669 0.0737 -179.4417 178.7105 -0.8049 0.619 -179.2467 179.3849 -0.4808 -0.2693 179.9969 179.2438 -0.49 -0.075 179.6588 179.79 -0.4761 -35.8202 144.8591 149.6147 -29.706 4.69 -173.1919 179.2085 1.3266 -178.6164 0.5232 0.724 179.8636 178.7923 -2.5454 -0.5356 178.1267 -0.4347 179.5453 -179.5774 0.4026 0.0578 179.5111 -178.6122 0.8411 -0.0554 -179.689 179.9647 0.3311 0.2428 179.8764 -179.2076 0.426 101.6925 -138.3075 -18.3075 -77.9391 42.0609 162.0609 -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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 47 1.00e+00 60 F Berny optimization. local minimum Step number 11 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00771 0.00861 0.01142 0.01287 0.01373 0.01439 0.01587 0.01697 0.01719 0.01732 0.01817 0.01873 0.01926 0.02058 0.02068 0.02083 0.02110 0.02114 0.02124 0.02132 0.02140 0.02146 0.02148 0.02151 0.02153 0.02154 0.02158 0.02161 0.02161 0.02164 0.02166 0.02168 0.02168 0.02173 0.02175 0.02219 0.02335 0.02439 0.02718 0.03525 0.04612 0.06800 0.07012 0.13139 0.15953 0.15987 0.15996 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16014 0.16029 0.16072 0.16270 0.16489 0.16991 0.21998 0.22000 0.22001 0.22003 0.22020 0.22655 0.22987 0.23159 0.23496 0.23532 0.23997 0.24392 0.24906 0.24963 0.24982 0.25032 0.25762 0.26247 0.27178 0.28641 0.30031 0.33160 0.33976 0.34155 0.34392 0.34480 0.34498 0.34522 0.34526 0.34532 0.34536 0.34538 0.34540 0.34544 0.34548 0.34551 0.34556 0.34591 0.34634 0.34949 0.35583 0.36152 0.36972 0.37229 0.37232 0.39082 0.41822 0.41927 0.41954 0.42009 0.42261 0.42921 0.45478 0.45511 0.45778 0.45811 0.45925 0.46018 0.46462 0.46500 0.46521 0.46758 0.46817 0.46909 0.49128 0.52618 0.53727 0.57329 0.63503 0.76617 -8.88865802e-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 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.49107 2.45329 2.78246 2.69535 2.75132 2.47190 2.80870 2.72787 2.60212 2.65213 2.65412 2.63088 2.06358 2.63053 2.06524 2.63626 2.06353 2.63635 2.06352 2.06405 2.79902 2.58340 2.65089 2.65142 2.62780 2.06448 2.62676 2.06431 2.64723 2.06532 2.64855 2.06559 2.84039 2.65642 2.65617 2.62820 2.06316 2.62566 2.06193 2.63739 2.06295 2.63915 2.06317 2.06420 2.06483 2.06206 2.08328 2.07864 2.07666 1.84405 2.33121 2.03908 2.14049 2.10084 2.18313 2.07292 2.02516 2.02333 2.07143 2.18525 2.11920 2.08736 2.07653 2.10122 2.09804 2.08352 2.10222 2.09612 2.08450 2.09774 2.08824 2.09719 2.09639 2.08882 2.09798 2.09213 2.09582 2.09522 2.07775 2.08472 2.11863 2.10321 2.11166 2.06773 2.10427 2.09950 2.07924 2.10422 2.09755 2.08120 2.11575 2.08102 2.08641 2.11587 2.08153 2.08577 2.05847 2.11725 2.10724 2.10618 2.09310 2.08340 2.09690 2.10388 2.08204 2.09821 2.08322 2.10162 2.09535 2.08997 2.09784 2.09482 2.09159 2.09676 2.09766 2.09252 2.09300 2.27899 1.99258 2.01112 2.19464 2.03204 2.05529 1.92733 1.94205 1.94688 1.87075 1.87895 1.89509 1.91722 -2.86831 0.35310 0.46072 -2.75132 2.83968 -0.26766 -0.37982 2.79603 -0.54322 2.65275 2.68093 -0.40628 2.52923 -0.68073 -0.54364 2.52958 0.03388 3.11132 -2.45600 0.70104 0.60440 -2.52175 -2.80561 0.29995 0.42318 -2.75445 -3.09439 -0.00783 -0.04219 3.04437 -3.12247 0.05013 0.00378 -3.10681 3.11056 -0.00251 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0.00006 -0.00010 -0.00002 0.00005 -0.00003 -0.00004 0.00007 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00000 -0.00016 -0.00009 0.00021 -0.00010 0.00010 -0.00015 0.00006 0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00006 0.00009 -0.00004 -0.00001 0.00004 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 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0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 2.49114 2.45341 2.78252 2.69525 2.75130 2.47195 2.80867 2.72783 2.60219 2.65212 2.65413 2.63088 2.06359 2.63053 2.06524 2.63627 2.06353 2.63635 2.06352 2.06405 2.79901 2.58341 2.65092 2.65143 2.62779 2.06448 2.62677 2.06432 2.64722 2.06532 2.64854 2.06559 2.84044 2.65641 2.65616 2.62819 2.06317 2.62567 2.06193 2.63741 2.06295 2.63913 2.06317 2.06420 2.06482 2.06206 2.08325 2.07860 2.07663 1.84404 2.33105 2.03899 2.14070 2.10074 2.18323 2.07276 2.02522 2.02336 2.07142 2.18522 2.11920 2.08736 2.07652 2.10122 2.09805 2.08350 2.10223 2.09612 2.08449 2.09775 2.08823 2.09719 2.09638 2.08882 2.09799 2.09213 2.09582 2.09523 2.07770 2.08481 2.11860 2.10320 2.11170 2.06770 2.10430 2.09946 2.07925 2.10423 2.09755 2.08118 2.11573 2.08104 2.08642 2.11586 2.08154 2.08578 2.05849 2.11720 2.10726 2.10617 2.09312 2.08339 2.09691 2.10388 2.08204 2.09822 2.08319 2.10164 2.09536 2.08997 2.09784 2.09482 2.09160 2.09676 2.09765 2.09253 2.09300 2.27900 1.99257 2.01111 2.19473 2.03201 2.05524 1.92731 1.94204 1.94684 1.87079 1.87895 1.89513 1.91717 -2.86850 0.35275 0.46067 -2.75130 2.83949 -0.26788 -0.37983 2.79599 -0.54278 2.65313 2.68120 -0.40608 2.52932 -0.68058 -0.54362 2.52967 0.03436 3.11188 -2.45608 0.70106 0.60435 -2.52169 -2.80576 0.29993 0.42299 -2.75451 -3.09459 -0.00796 -0.04234 3.04428 -3.12243 0.05015 0.00371 -3.10690 3.11051 -0.00251 -0.01592 -3.12894 0.00813 -3.12666 3.11900 -0.01580 0.01629 -3.12388 3.12950 -0.01067 -0.00789 3.13791 3.12687 -0.01052 -0.00430 3.13309 3.13586 -0.00993 -0.69279 2.48617 2.51848 -0.58575 0.05190 -3.05347 3.12354 0.01816 -3.09525 0.02623 0.00990 3.13138 3.10328 -0.06111 -0.00169 3.11711 -0.01210 3.12699 -3.13382 0.00528 -0.00457 3.13166 -3.12357 0.01266 0.00571 -3.11305 -3.13338 0.03105 0.00259 3.12149 -3.13363 -0.01473 1.75605 -2.45184 -0.33259 -1.36208 0.71322 2.83247 -3.10852 0.00392 -0.00096 3.11147 3.11342 -0.04579 0.00561 3.12958 -0.00420 3.13095 -3.11700 0.01815 -0.00507 3.13164 -3.12886 0.00785 0.00478 -3.13739 -3.13034 0.01068 -0.00013 -3.14115 -3.13682 0.00534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.001482 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.334295e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 42 42 42 46 2 3 27 40 16 46 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 43 44 45 47 1.3182 1.2982 1.4724 1.4263 1.4559 1.3081 1.4863 1.4435 1.377 1.4034 1.4045 1.3922 1.092 1.392 1.0929 1.395 1.092 1.3951 1.092 1.0922 1.4812 1.3671 1.4028 1.4031 1.3906 1.0925 1.39 1.0924 1.4009 1.0929 1.4016 1.0931 1.5031 1.4057 1.4056 1.3908 1.0918 1.3894 1.0911 1.3956 1.0917 1.3966 1.0918 1.0923 1.0927 1.0912 1.1024 1.1 1.0989 0.9758 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 24 24 24 43 43 44 3 1 2 2 2 3 3 3 4 4 4 5 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120.1872 119.8925 119.9203 130.5763 114.1667 115.2285 125.7435 116.4275 117.7594 110.4278 111.2712 111.5479 107.1858 107.6557 108.5808 109.8485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3 3 2 2 1 1 40 40 1 1 27 27 1 1 46 46 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 20 20 22 22 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 46 46 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 42 42 42 42 42 42 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 27 40 16 46 28 29 28 29 4 41 4 41 17 38 17 38 47 47 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 43 44 45 43 44 45 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -164.3423 20.2309 26.3971 -157.6392 162.7014 -15.336 -21.7618 160.2008 -31.1244 151.9916 153.6059 -23.2781 144.9144 -39.003 -31.1481 144.9344 1.9411 178.2658 -140.7183 40.1664 34.6295 -144.4858 -160.7495 17.1857 24.2463 -157.8186 -177.2955 -0.4488 -2.4172 174.4294 -178.9042 2.8721 0.2164 -178.0073 178.222 -0.1437 -0.915 -179.2807 0.4642 -179.1444 178.7026 -0.906 0.9339 -178.9851 179.3105 -0.6086 -0.4532 179.7904 179.1534 -0.603 -0.2445 179.512 179.6742 -0.5694 -39.7078 142.4335 144.2886 -33.5701 2.9692 -174.9482 178.9572 1.0398 -177.3476 1.5048 0.5642 179.4166 177.8069 -3.5015 -0.0944 178.5972 -0.6918 179.1664 -179.5574 0.3008 -0.2618 179.4318 -178.9656 0.7281 0.3278 -178.3682 -179.53 1.7739 0.1471 178.851 -179.5458 -0.8419 100.6556 -140.4401 -19.0168 -78.0042 40.9001 162.3234 -178.1 0.2251 -0.0518 178.2733 178.3811 -2.6262 0.3181 179.3107 -0.2426 179.3878 -178.5886 1.0418 -0.2889 179.4309 -179.2709 0.449 0.2741 -179.7589 -179.3546 0.6123 -0.0077 -179.9746 -179.7267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.27359999999976 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-0.000007844 0.000011695 -0.000016850 -0.000014802 0.000002139 0.000008854 330.27359999999976 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;1;46;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;43;44;45;47/rA:47nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5142,1.7112,-.7458;-1.2129,.6939,-1.2092;.3915,1.8283,.1769;-.5055,-1.0522,.4266;-.8354,-2.3521,1.0672;-1.5367,-3.3516,.3754;-.456,-2.585,2.3993;-1.8542,-4.5527,1.0037;-1.8131,-3.205,-.6709;-.7881,-3.7815,3.0285;.0804,-1.8148,2.9591;-1.4854,-4.7687,2.3317;-2.388,-5.3276,.4496;-.5013,-3.9426,4.0697;-1.7384,-5.7103,2.8239;1.2806,.7627,.617;2.6665,1.1009,1.0152;3.4013,2.0551,.2959;3.29,.4462,2.0882;4.7209,2.3339,.6347;2.9482,2.5758,-.5509;4.6064,.7384,2.4257;2.7366,-.2851,2.6816;5.3481,1.6853,1.7063;5.2774,3.0715,.0509;5.0683,.2224,3.2714;-1.8924,.8879,-2.501;-2.3481,-.2148,-3.2442;-2.0536,2.1838,-3.0209;-2.9533,-.0212,-4.4814;-2.2076,-1.2314,-2.8716;-2.6639,2.3712,-4.255;-1.71,3.0403,-2.4388;-3.1143,1.27,-4.9863;-3.2958,-.8828,-5.0576;-2.7943,3.3811,-4.6487;-3.5935,1.4193,-5.9565;.7978,-.5112,.7309;1.498,-1.2391,1.1478;-1.4,-.5113,-.4697;-2.3141,-1.0704,-.6757;6.7624,2.0113,2.0968;6.7752,2.6832,2.9707;7.3184,1.1042,2.3761;7.3005,2.5147,1.2815;.5916,3.0027,.7172;-.0321,3.6516,.3399; Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.27359999999976 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;1;46;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;43;44;45;47/rA:47nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5142,1.7112,-.7458;-1.2129,.6939,-1.2092;.3915,1.8283,.1769;-.5055,-1.0522,.4266;-.8354,-2.3521,1.0672;-1.5367,-3.3516,.3754;-.456,-2.585,2.3993;-1.8542,-4.5527,1.0037;-1.8131,-3.205,-.6709;-.7881,-3.7815,3.0285;.0804,-1.8148,2.9591;-1.4854,-4.7687,2.3317;-2.388,-5.3276,.4496;-.5013,-3.9426,4.0697;-1.7384,-5.7103,2.8239;1.2806,.7627,.617;2.6665,1.1009,1.0152;3.4013,2.0551,.2959;3.29,.4462,2.0882;4.7209,2.3339,.6347;2.9482,2.5758,-.5509;4.6064,.7384,2.4257;2.7366,-.2851,2.6816;5.3481,1.6853,1.7063;5.2774,3.0715,.0509;5.0683,.2224,3.2714;-1.8924,.8879,-2.501;-2.3481,-.2148,-3.2442;-2.0536,2.1838,-3.0209;-2.9533,-.0212,-4.4814;-2.2076,-1.2314,-2.8716;-2.6639,2.3712,-4.255;-1.71,3.0403,-2.4388;-3.1143,1.27,-4.9863;-3.2958,-.8828,-5.0576;-2.7943,3.3811,-4.6487;-3.5935,1.4193,-5.9565;.7978,-.5112,.7309;1.498,-1.2391,1.1478;-1.4,-.5113,-.4697;-2.3141,-1.0704,-.6757;6.7624,2.0113,2.0968;6.7752,2.6832,2.9707;7.3184,1.1042,2.3761;7.3005,2.5147,1.2815;.5916,3.0027,.7172;-.0321,3.6516,.3399; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 42 42 42 46 2 3 27 40 16 46 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 43 44 45 47 1.3182 1.2982 1.4724 1.4263 1.4559 1.3081 1.4863 1.4435 1.377 1.4034 1.4045 1.3922 1.092 1.392 1.0929 1.395 1.092 1.3951 1.092 1.0922 1.4812 1.3671 1.4028 1.4031 1.3906 1.0925 1.39 1.0924 1.4009 1.0929 1.4016 1.0931 1.5031 1.4057 1.4056 1.3908 1.0918 1.3894 1.0911 1.3956 1.0917 1.3966 1.0918 1.0923 1.0927 1.0912 1.1024 1.1 1.0989 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 24 24 24 43 43 44 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 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 42 42 42 42 42 42 46 3 27 40 40 16 46 46 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 43 44 45 44 45 45 47 133.5688 116.8307 122.6409 120.3694 125.0843 118.7693 116.0329 115.928 118.684 125.2055 121.4211 119.5968 118.9763 120.3911 120.2086 119.3768 120.4483 120.0987 119.4331 120.1917 119.6471 120.16 120.1142 119.6803 120.2054 119.8704 120.0817 120.0475 119.0464 119.4455 121.3887 120.5051 120.9892 118.4721 120.5661 120.2924 119.1318 120.5627 120.1807 119.2438 121.2236 119.2339 119.5423 121.2305 119.2631 119.5057 117.9416 121.3095 120.7359 120.6753 119.9258 119.3702 120.1436 120.5436 119.2919 120.2186 119.3595 120.4142 120.0549 119.7466 120.1975 120.0244 119.8394 120.1356 120.1872 119.8925 119.9203 130.5763 114.1667 115.2285 125.7435 116.4275 117.7594 110.4278 111.2712 111.5479 107.1858 107.6557 108.5808 109.8485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3 3 2 2 1 1 40 40 1 1 27 27 1 1 46 46 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 20 20 22 22 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 46 46 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 42 42 42 42 42 42 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 27 40 16 46 28 29 28 29 4 41 4 41 17 38 17 38 47 47 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 43 44 45 43 44 45 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -164.3423 20.2309 26.3971 -157.6392 162.7014 -15.336 -21.7618 160.2008 -31.1244 151.9916 153.6059 -23.2781 144.9144 -39.003 -31.1481 144.9344 1.9411 178.2658 -140.7183 40.1664 34.6295 -144.4858 -160.7495 17.1857 24.2463 -157.8186 -177.2955 -0.4488 -2.4172 174.4294 -178.9042 2.8721 0.2164 -178.0073 178.222 -0.1437 -0.915 -179.2807 0.4642 -179.1444 178.7026 -0.906 0.9339 -178.9851 179.3105 -0.6086 -0.4532 179.7904 179.1534 -0.603 -0.2445 179.512 179.6742 -0.5694 -39.7078 142.4335 144.2886 -33.5701 2.9692 -174.9482 178.9572 1.0398 -177.3476 1.5048 0.5642 179.4166 177.8069 -3.5015 -0.0944 178.5972 -0.6918 179.1664 -179.5574 0.3008 -0.2618 179.4318 -178.9656 0.7281 0.3278 -178.3682 -179.53 1.7739 0.1471 178.851 -179.5458 -0.8419 100.6556 -140.4401 -19.0168 -78.0042 40.9001 162.3234 -178.1 0.2251 -0.0518 178.2733 178.3811 -2.6262 0.3181 179.3107 -0.2426 179.3878 -178.5886 1.0418 -0.2889 179.4309 -179.2709 0.449 0.2741 -179.7589 -179.3546 0.6123 -0.0077 -179.9746 -179.7267 0.3064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00536 0.00722 0.00947 0.01055 0.01217 0.01350 0.01447 0.01610 0.01618 0.01701 0.01771 0.01802 0.01833 0.01897 0.01904 0.01923 0.02066 0.02167 0.02255 0.02299 0.02339 0.02346 0.02402 0.02437 0.02464 0.02572 0.02663 0.02680 0.02698 0.02768 0.02874 0.02899 0.02909 0.02926 0.02954 0.02999 0.03024 0.03046 0.03065 0.03645 0.04728 0.05458 0.05637 0.10812 0.10838 0.11043 0.11290 0.11496 0.11618 0.11707 0.11792 0.11971 0.12038 0.12153 0.12183 0.12240 0.12494 0.12733 0.12840 0.13019 0.13550 0.14299 0.14514 0.16266 0.16882 0.17716 0.18097 0.18584 0.18758 0.19122 0.19222 0.19248 0.19289 0.19446 0.19911 0.19994 0.20156 0.20274 0.20452 0.21198 0.25345 0.26709 0.27617 0.28202 0.30521 0.30733 0.30970 0.32719 0.33327 0.33338 0.34139 0.34656 0.34762 0.34955 0.36203 0.36304 0.36390 0.36425 0.36498 0.36511 0.36552 0.36572 0.36617 0.36696 0.36725 0.36794 0.36813 0.37110 0.37398 0.37435 0.38820 0.39987 0.41027 0.43456 0.43633 0.43714 0.44168 0.44473 0.45065 0.48248 0.48570 0.48608 0.48742 0.48902 0.49092 0.49142 0.51338 0.52442 0.52771 0.52843 0.53227 0.53957 0.59028 0.68141 Angle between quadratic step and forces= 84.68 degrees. 1 2 3 0.00119766 0.00000298 0.00000000 0.00000288 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.49107 2.45329 2.78246 2.69535 2.75132 2.47190 2.80870 2.72787 2.60212 2.65213 2.65412 2.63088 2.06358 2.63053 2.06524 2.63626 2.06353 2.63635 2.06352 2.06405 2.79902 2.58340 2.65089 2.65142 2.62780 2.06448 2.62676 2.06431 2.64723 2.06532 2.64855 2.06559 2.84039 2.65642 2.65617 2.62820 2.06316 2.62566 2.06193 2.63739 2.06295 2.63915 2.06317 2.06420 2.06483 2.06206 2.08328 2.07864 2.07666 1.84405 2.33121 2.03908 2.14049 2.10084 2.18313 2.07292 2.02516 2.02333 2.07143 2.18525 2.11920 2.08736 2.07653 2.10122 2.09804 2.08352 2.10222 2.09612 2.08450 2.09774 2.08824 2.09719 2.09639 2.08882 2.09798 2.09213 2.09582 2.09522 2.07775 2.08472 2.11863 2.10321 2.11166 2.06773 2.10427 2.09950 2.07924 2.10422 2.09755 2.08120 2.11575 2.08102 2.08641 2.11587 2.08153 2.08577 2.05847 2.11725 2.10724 2.10618 2.09310 2.08340 2.09690 2.10388 2.08204 2.09821 2.08322 2.10162 2.09535 2.08997 2.09784 2.09482 2.09159 2.09676 2.09766 2.09252 2.09300 2.27899 1.99258 2.01112 2.19464 2.03204 2.05529 1.92733 1.94205 1.94688 1.87075 1.87895 1.89509 1.91722 -2.86831 0.35310 0.46072 -2.75132 2.83968 -0.26766 -0.37982 2.79603 -0.54322 2.65275 2.68093 -0.40628 2.52923 -0.68073 -0.54364 2.52958 0.03388 3.11132 -2.45600 0.70104 0.60440 -2.52175 -2.80561 0.29995 0.42318 -2.75445 -3.09439 -0.00783 -0.04219 3.04437 -3.12247 0.05013 0.00378 -3.10681 3.11056 -0.00251 -0.01597 -3.12904 0.00810 -3.12666 3.11895 -0.01581 0.01630 -3.12388 3.12956 -0.01062 -0.00791 3.13794 3.12682 -0.01052 -0.00427 3.13308 3.13591 -0.00994 -0.69303 2.48593 2.51831 -0.58591 0.05182 -3.05342 3.12339 0.01815 -3.09530 0.02626 0.00985 3.13141 3.10332 -0.06111 -0.00165 3.11711 -0.01207 3.12704 -3.13387 0.00525 -0.00457 3.13168 -3.12354 0.01271 0.00572 -3.11311 -3.13339 0.03096 0.00257 3.12154 -3.13367 -0.01469 1.75677 -2.45114 -0.33190 -1.36143 0.71384 2.83308 -3.10843 0.00393 -0.00090 3.11146 3.11334 -0.04584 0.00555 3.12956 -0.00423 3.13091 -3.11696 0.01818 -0.00504 3.13166 -3.12887 0.00784 0.00478 -3.13738 -3.13033 0.01069 -0.00013 -3.14115 -3.13682 0.00535 0.00001 0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00000 -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 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00003 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 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1.84406 2.33096 2.03895 2.14081 2.10067 2.18326 2.07270 2.02524 2.02336 2.07142 2.18523 2.11918 2.08738 2.07652 2.10122 2.09805 2.08350 2.10222 2.09611 2.08450 2.09775 2.08823 2.09719 2.09639 2.08881 2.09799 2.09213 2.09582 2.09523 2.07768 2.08482 2.11860 2.10318 2.11173 2.06768 2.10431 2.09944 2.07926 2.10425 2.09755 2.08116 2.11572 2.08104 2.08643 2.11585 2.08153 2.08580 2.05851 2.11707 2.10737 2.10621 2.09309 2.08338 2.09691 2.10392 2.08199 2.09824 2.08318 2.10163 2.09537 2.08997 2.09783 2.09482 2.09158 2.09677 2.09764 2.09253 2.09302 2.27905 1.99258 2.01106 2.19473 2.03201 2.05523 1.92719 1.94209 1.94674 1.87096 1.87885 1.89523 1.91718 -2.86873 0.35254 0.46079 -2.75120 2.83943 -0.26791 -0.37989 2.79595 -0.54267 2.65323 2.68133 -0.40596 2.52930 -0.68068 -0.54360 2.52961 0.03446 3.11194 -2.45608 0.70101 0.60439 -2.52171 -2.80606 0.29973 0.42265 -2.75474 -3.09450 -0.00786 -0.04222 3.04442 -3.12244 0.05012 0.00375 -3.10687 3.11052 -0.00251 -0.01596 -3.12899 0.00812 -3.12667 3.11900 -0.01579 0.01631 -3.12386 3.12953 -0.01064 -0.00790 3.13793 3.12685 -0.01051 -0.00429 3.13307 3.13588 -0.00995 -0.69269 2.48632 2.51866 -0.58552 0.05214 -3.05334 3.12370 0.01821 -3.09523 0.02623 0.00987 3.13133 3.10323 -0.06115 -0.00168 3.11712 -0.01209 3.12699 -3.13378 0.00530 -0.00453 3.13170 -3.12354 0.01268 0.00574 -3.11287 -3.13333 0.03124 0.00254 3.12128 -3.13368 -0.01493 1.75117 -2.45655 -0.33720 -1.36680 0.70867 2.82801 -3.10850 0.00392 -0.00097 3.11145 3.11341 -0.04578 0.00562 3.12961 -0.00420 3.13094 -3.11699 0.01815 -0.00507 3.13164 -3.12888 0.00783 0.00478 -3.13740 -3.13033 0.01067 -0.00013 -3.14114 -3.13684 0.00535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.010236 0.001198 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.234075e-08 def2SVP (5D, 7F) 47 47 47 1.00e+00 60 F 0.000000 1.318215 0.000000 1.298227 2.404597 0.000000 3.001803 2.495003 3.027241 0.000000 4.461042 3.821405 4.446789 1.486299 0.000000 5.285364 4.356890 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5.193416 5.544739 3.683597 6.417686 7.111813 6.102168 7.475597 0.000000 3.686523 4.490340 2.531338 3.878661 4.918251 6.156456 5.025133 7.238850 6.438213 6.310744 4.355177 7.309155 8.197197 6.693472 8.310708 1.481177 0.000000 4.066264 5.040717 3.020709 4.993572 6.161831 7.322838 6.390163 8.472644 7.469527 7.686627 5.752968 8.636488 9.383228 8.089825 9.649358 2.504225 1.402793 0.000000 4.909540 5.586590 3.736929 4.405931 5.088407 6.376147 4.828880 7.254596 6.854607 5.948863 4.021448 7.075274 8.262105 6.128868 7.983099 2.510484 1.403073 2.411029 0.000000 5.449688 6.426386 4.382777 6.230893 7.281325 8.458755 7.355950 9.528599 8.664684 8.571892 6.644398 9.583568 10.453210 8.858102 10.546337 3.782179 2.426001 1.390570 2.779089 0.000000 3.574030 4.614049 2.761408 5.103542 6.420155 7.490509 6.850311 8.734799 7.490164 8.196795 6.310408 9.050313 9.588576 8.702853 10.100216 2.726267 2.169648 1.092475 3.408311 2.146231 0.000000 6.101265 6.861379 4.900078 5.773599 6.403868 7.659671 6.055892 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2.160599 4.304975 0.000000 2.378618 1.472414 3.643017 3.775939 4.934251 5.135485 6.175503 6.471806 4.484104 7.321010 6.403770 7.450959 6.898093 8.273013 8.480241 4.450251 5.761287 6.099868 6.936324 7.460453 5.484844 8.156525 7.047214 8.411949 7.917432 9.067205 0.000000 3.648949 2.501187 4.835710 4.191807 5.044317 4.857926 6.406831 6.091497 3.981167 7.382523 6.851178 7.250708 6.307664 8.414335 8.209444 5.388098 6.709733 7.123307 7.788466 8.456511 6.564536 9.023438 7.808695 9.346088 8.933425 9.881699 1.405714 0.000000 2.787298 2.491713 4.041128 4.975233 6.226645 6.514788 7.394065 7.849682 5.883824 8.589575 7.503488 8.792588 8.281123 9.498379 9.827417 5.135185 6.304136 6.385443 7.594460 7.699284 5.592213 8.724127 7.846061 8.796538 7.997944 9.703676 1.405586 2.426894 0.000000 4.785867 3.774588 6.025588 5.580568 6.380133 6.056962 7.755888 7.199263 5.094808 8.673305 8.232915 8.432775 7.265862 9.721702 9.338652 6.673293 7.940624 8.216720 9.075036 9.519073 7.551210 10.268093 9.151708 10.493395 9.891901 11.158437 2.423601 1.390784 2.793581 0.000000 4.005647 2.731273 5.040869 3.715816 4.318977 3.935542 5.716914 5.116100 2.982314 6.582489 6.290654 6.333129 5.276583 7.644894 7.260895 5.321030 6.656089 7.231457 7.591925 8.544496 6.816352 8.852788 7.495282 9.303314 9.114826 9.632668 2.174371 1.091778 3.421865 2.147573 0.000000 4.167848 3.767683 5.410331 6.188308 7.347057 7.447254 8.585946 8.732138 6.683112 9.717156 8.780444 9.785249 9.026686 10.669673 10.783264 6.471626 7.602749 7.589298 8.910119 8.856904 6.727413 10.007756 9.183603 10.009918 9.060622 11.002303 2.423239 2.794438 1.389442 2.420416 3.885943 0.000000 2.462241 2.695265 3.567495 5.139013 6.491175 6.986159 7.524883 8.338204 6.491540 8.790785 7.477579 9.153590 8.878314 9.622008 10.211296 4.844455 5.902990 5.880036 7.226538 7.162488 5.047677 8.298157 7.553139 8.296617 7.417752 9.300121 2.161046 3.413462 1.091129 3.884638 4.322283 2.157802 0.000000 4.993666 4.267736 6.265849 6.441836 7.413373 7.252260 8.744969 8.448172 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6.236173 5.447843 3.303093 6.598541 7.768241 5.708736 7.570444 4.262672 5.187707 4.456003 5.341964 7.207106 7.361911 8.041447 7.479644 0.975828 0.000000 0.2001360 0.1297857 0.0836515 1 -1093.38482950 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 3.55D-14 1.00D-09 XBig12= 1.73D+02 5.97D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 3.55D-14 1.00D-09 XBig12= 1.42D+01 7.32D-01. 141 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 3.47D-01 6.35D-02. 141 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 4.33D-03 5.43D-03. 141 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 3.26D-05 5.15D-04. 141 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 2.05D-07 2.92D-05. 130 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 1.17D-09 2.31D-06. 49 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 5.62D-12 1.54D-07. 3 vectors produced by pass 8 Test12= 3.55D-14 1.00D-09 XBig12= 2.85D-14 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.63D-15 Solved reduced A of dimension 1028 with 144 vectors. Isotropic polarizability for W= 0.000000 429.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.04802 2.05358 2.05419 2.05753 2.06119 2.06981 2.07931 2.08318 2.09981 2.10693 2.11100 2.11867 2.13504 2.15059 2.15803 2.17363 2.17918 2.18097 2.19505 2.19750 2.20998 2.21122 2.22069 2.22396 2.22742 2.24104 2.24961 2.25065 2.26948 2.28478 2.29078 2.32114 2.33105 2.33766 2.35014 2.35466 2.35992 2.36660 2.36943 2.37430 2.37765 2.38394 2.39430 2.39671 2.40633 2.41600 2.41933 2.42316 2.43756 2.45561 2.46288 2.46998 2.49230 2.51831 2.53556 2.55290 2.55668 2.57873 2.58688 2.60651 2.62494 2.63235 2.65339 2.65913 2.67683 2.68581 2.68996 2.69401 2.70451 2.70574 2.71643 2.72377 2.72675 2.74197 2.76281 2.80155 2.80576 2.80729 2.81128 2.81350 2.81885 2.82654 2.84067 2.85479 2.87684 2.92492 2.93145 2.94210 2.94412 2.95003 2.95085 2.95803 2.96077 2.97997 3.02051 3.04137 3.05360 3.08212 3.09567 3.12268 3.13348 3.14408 3.15329 3.19963 3.21696 3.22066 3.28959 3.33493 3.35974 3.37041 3.42449 3.48821 3.61467 3.67544 3.71023 3.72657 3.83384 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H C H H H O H -0.103539 0.129533 0.188094 0.085448 0.012646 -0.045678 -0.045556 -0.032930 0.052328 -0.033704 0.055227 -0.016891 0.055485 0.056049 0.058937 0.001573 0.031184 -0.031967 -0.044153 -0.055228 0.047783 -0.048292 0.048391 -0.091325 0.039233 0.038531 0.012857 -0.031486 -0.018795 -0.033328 0.058916 -0.029421 0.047011 -0.001832 0.058478 0.059113 0.064231 0.008410 0.090375 -0.052903 0.091492 0.014991 0.074084 0.061080 0.053882 -0.129733 0.251400 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 16 17 18 19 20 22 24 27 28 29 30 32 34 38 40 42 46 N C C C C C C C C C C C C C C C C C C C C C C C C C O -0.103539 0.129533 0.188094 0.085448 0.012646 0.006650 0.009671 0.022556 0.022345 0.042046 0.001573 0.031184 0.015816 0.004238 -0.015995 -0.009761 -0.091325 0.012857 0.027430 0.028216 0.025150 0.029692 0.062399 0.098786 0.038590 0.204037 0.121667 1.00000 414.707 80.446 439.935 160.554 -86.508 434.515 301.164 51.913 350.414 92.116 -46.766 329.757 -9.4357 -0.0009 -0.0005 0.0007 7.5017 11.8275 27.9513 39.8415 43.2146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5124 39.8362 43.0790 51.6390 58.4120 59.6158 61.2012 83.7817 99.0336 118.7952 168.2947 176.4948 202.4468 225.9515 244.0301 265.8840 271.8275 303.6376 329.5341 356.0014 378.9876 415.6798 419.7664 422.3825 425.2228 432.7430 461.1733 490.7106 507.0233 526.4871 573.6192 625.9124 629.9493 632.0991 634.5955 648.5453 657.8561 660.9912 678.2735 708.5847 717.4695 729.0780 747.2789 769.0422 784.4644 798.9885 818.2070 829.4507 849.6948 858.0552 867.0170 876.7113 883.6093 913.2874 935.3725 975.1217 982.5473 985.7590 999.3648 1009.2371 1013.2094 1017.6207 1018.8852 1022.2340 1029.9875 1031.5944 1039.8303 1053.6141 1058.1736 1058.9129 1061.3637 1067.0037 1091.3835 1106.9455 1113.6866 1122.4764 1149.5190 1171.3471 1172.2349 1188.6413 1205.5750 1207.5744 1237.6114 1256.2402 1272.9318 1306.2813 1326.6679 1332.0183 1336.1888 1336.6595 1353.4731 1371.1978 1378.1247 1390.8619 1401.0965 1431.8590 1438.9816 1455.8002 1468.4597 1483.7261 1491.6015 1513.2025 1537.9520 1540.5741 1544.0260 1567.3032 1589.2395 1645.9891 1658.5111 1665.4477 1667.2257 1684.5592 1691.6528 1702.4110 1732.6467 3053.3727 3142.1377 3170.0745 3203.7698 3204.8053 3208.5091 3213.7952 3215.6462 3217.9719 3220.5308 3221.7262 3223.1815 3223.4764 3228.7286 3228.9013 3234.8267 3235.4803 3238.4623 3240.2291 3727.3450 5.3479 3.7970 4.4549 2.5129 1.4849 2.9366 3.8069 4.6211 5.0345 5.2512 4.6970 5.3099 4.6177 5.2819 6.1020 5.5796 5.6537 4.3779 3.9872 4.2486 3.7912 3.6211 3.4088 2.9205 3.0010 5.0691 4.1130 4.2030 3.5211 3.1896 4.5816 4.8250 5.6034 6.3447 2.1812 4.1574 4.1194 2.4435 4.5424 2.8210 1.7202 1.6299 3.2655 3.6749 4.3760 2.2580 2.2663 4.6974 3.1037 2.0611 1.2579 1.2692 1.2475 6.5758 1.5746 1.4577 1.4637 1.4839 1.3879 2.0843 2.5543 5.3168 1.3819 5.1353 1.3795 1.3974 2.7960 1.3606 2.0455 1.3831 1.6309 2.1312 2.5575 2.2589 1.4213 1.4812 1.2469 1.0787 1.0898 1.1213 1.1032 1.1155 1.9612 2.4988 2.6548 2.2239 1.4522 1.4136 1.9898 1.7494 5.2348 2.9478 4.4094 2.5077 1.3247 2.5360 1.3778 1.0906 1.8754 2.8583 2.5218 4.3678 3.8013 2.8437 3.1596 3.1564 6.1999 6.3446 7.3839 6.2454 6.4252 6.2742 6.2596 6.6935 9.0971 1.0395 1.1017 1.1059 1.0900 1.0903 1.0892 1.0899 1.0880 1.0971 1.0975 1.0932 1.0908 1.0905 1.0950 1.0966 1.1015 1.0976 1.0923 1.0999 1.0651 0.0024 0.0036 0.0049 0.0039 0.0030 0.0061 0.0084 0.0191 0.0291 0.0437 0.0784 0.0975 0.1115 0.1589 0.2141 0.2324 0.2461 0.2378 0.2551 0.3172 0.3208 0.3686 0.3539 0.3070 0.3197 0.5593 0.5154 0.5963 0.5333 0.5209 0.8882 1.1137 1.3101 1.4936 0.5175 1.0303 1.0504 0.6290 1.2313 0.8345 0.5217 0.5105 1.0744 1.2805 1.5866 0.8493 0.8939 1.9041 1.3203 0.8941 0.5571 0.5748 0.5739 3.2316 0.8117 0.8167 0.8325 0.8496 0.8167 1.2509 1.5450 3.2439 0.8453 3.1617 0.8623 0.8762 1.7812 0.8899 1.3494 0.9137 1.0824 1.4296 1.7948 1.6308 1.0387 1.0995 0.9708 0.8720 0.8824 0.9334 0.9447 0.9584 1.7698 2.3234 2.5345 2.2358 1.5059 1.4778 2.0931 1.8415 5.6500 3.2655 4.9340 2.8582 1.5321 3.0634 1.6809 1.3618 2.3827 3.7074 3.3057 5.8926 5.2975 3.9765 4.4380 4.5682 9.2260 10.1276 11.9667 10.2064 10.5227 10.4901 10.5541 11.4296 16.0907 5.7097 6.4086 6.5477 6.5920 6.5981 6.6061 6.6324 6.6287 6.6935 6.7068 6.6857 6.6768 6.6761 6.7258 6.7360 6.7908 6.7695 6.7497 6.8037 8.7186 0.0599 0.9404 0.1460 0.1528 0.6522 1.3629 0.1782 0.9853 5.3342 1.4537 1.4816 2.1504 3.4494 2.9703 19.8022 12.5374 0.7939 7.6508 1.9328 4.7820 3.0771 2.3665 11.0551 5.2794 6.3364 2.1739 16.0147 8.5206 29.2266 24.9254 37.0519 41.8079 10.6343 1.5105 34.6479 22.8413 17.6375 66.2113 68.6766 44.0672 40.8311 67.3994 7.9524 4.4646 33.6947 104.9458 26.5982 2.4196 26.9639 22.5584 5.8122 5.8560 3.0330 4.6182 56.2642 51.3765 5.6393 2.5787 0.4140 6.2778 5.1689 17.5981 2.0811 4.2218 0.8274 2.3590 25.1784 0.1381 9.7491 1.6833 24.8000 4.2189 3.2987 102.0579 28.5960 18.6940 10.2659 0.6479 8.8431 84.5664 26.0242 2.9200 387.8167 5.1565 206.5096 415.1955 29.6189 19.5031 30.4404 9.8445 53.1567 2.9598 18.5736 132.6979 0.5547 220.2674 2.6113 19.5524 63.8368 51.5554 14.2508 379.3046 669.8281 43.0209 43.0068 66.1096 966.9499 222.0765 474.4916 40.0725 34.3880 234.4310 2.1172 63.9852 651.1497 22.5050 10.1634 12.5930 9.8009 5.1354 1.8644 0.0786 0.1016 8.9831 2.7469 4.6341 1.6696 0.7771 2.4998 10.6739 7.2680 5.4869 5.4907 8.0698 435.7576 0.07 -0.01 -0.10 0.03 -0.00 -0.05 0.09 -0.00 -0.11 0.03 0.01 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.03 0.05 -0.01 -0.06 0.04 -0.01 -0.01 0.10 -0.06 -0.01 -0.03 0.03 0.06 0.08 -0.05 0.07 0.15 -0.09 -0.06 -0.05 0.04 0.14 -0.08 0.06 0.06 -0.00 0.00 0.14 0.12 -0.08 0.07 -0.11 0.08 0.19 -0.04 -0.01 -0.02 -0.13 -0.01 0.04 -0.03 -0.01 -0.03 -0.21 -0.01 0.08 -0.15 -0.00 0.04 -0.11 -0.01 0.01 0.04 -0.01 -0.07 -0.21 -0.01 0.06 -0.29 -0.00 0.12 -0.10 -0.02 0.00 -0.27 -0.01 0.10 0.04 0.00 -0.04 0.02 0.01 -0.01 0.03 0.01 -0.03 0.02 0.02 -0.00 -0.03 0.01 0.23 -0.09 -0.00 0.24 -0.03 0.01 0.25 0.01 0.03 0.27 0.13 0.02 -0.18 0.15 0.02 -0.21 -0.01 0.01 0.02 -0.03 0.02 0.03 -0.02 0.01 0.02 -0.02 0.02 0.03 -0.01 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