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 48 48 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 346.27299999999974 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;43;1;42;47;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44;45;46;48/rA:48nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0C0H0H0H0O0H0/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;6.6902,2.1257,1.8622;6.7261,2.996,2.9964;7.7389,3.2749,3.1999;6.1489,3.8733,2.7912;6.3175,2.4909,3.8466;.1537,2.7559,1.2348;-.2851,3.4766,.777; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/AKS/H_AKS663.log nprocshared=44 mem=120GB chk=h663.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 SMD(DCM)-wB97x-D/def2-SVP Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 43 43 43 47 2 3 27 40 16 47 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 46 48 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 1.43 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 1.43 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 42 42 42 44 44 45 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 43 43 43 43 43 43 47 3 27 40 40 16 47 47 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 46 45 46 46 48 126.1693 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 109.5 109.4712 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|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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 47 47 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 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 24 24 24 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 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 42 42 42 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 47 47 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 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 43 43 43 27 40 16 47 28 29 28 29 4 41 4 41 17 38 17 38 48 48 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 43 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 44 45 46 178.0855 -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 -13.1042 162.0056 -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 92.2431 -87.3886 -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 -179.4242 -59.4242 60.5758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 30 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00654 0.00893 0.00970 0.01329 0.01421 0.01540 0.01675 0.01705 0.01759 0.01770 0.01893 0.01909 0.01957 0.02051 0.02082 0.02092 0.02114 0.02122 0.02133 0.02138 0.02143 0.02147 0.02150 0.02152 0.02154 0.02157 0.02161 0.02162 0.02165 0.02168 0.02168 0.02173 0.02192 0.02205 0.02281 0.02357 0.02406 0.02503 0.02946 0.03323 0.03545 0.04701 0.10140 0.10687 0.15473 0.15711 0.15787 0.15894 0.15967 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16012 0.16027 0.16080 0.16123 0.16250 0.16560 0.16875 0.17242 0.20603 0.21897 0.21989 0.22000 0.22005 0.22018 0.22546 0.23006 0.23301 0.23403 0.23512 0.23819 0.24396 0.24920 0.24966 0.25058 0.25257 0.25596 0.26334 0.28445 0.30277 0.33186 0.33786 0.34230 0.34359 0.34468 0.34508 0.34519 0.34522 0.34532 0.34538 0.34540 0.34541 0.34544 0.34551 0.34557 0.34598 0.34623 0.34686 0.34841 0.35624 0.36397 0.36861 0.37200 0.37948 0.38133 0.38734 0.40393 0.41807 0.41979 0.42072 0.42208 0.42781 0.42989 0.43969 0.45480 0.45583 0.45767 0.45878 0.46072 0.46330 0.46515 0.46518 0.46758 0.46913 0.47254 0.50730 0.53246 0.53878 0.57548 0.66590 0.76603 0.93335 -2.77291823e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.49288 2.45299 2.78481 2.69196 2.75296 2.47342 2.80961 2.72258 2.60522 2.65181 2.65370 2.63108 2.06372 2.63064 2.06548 2.63620 2.06351 2.63653 2.06360 2.06408 2.79109 2.58757 2.66221 2.64727 2.61229 2.06383 2.62999 2.06413 2.65759 2.06267 2.64911 2.05959 2.52845 2.65585 2.65598 2.62833 2.06260 2.62586 2.06159 2.63723 2.06301 2.63901 2.06320 2.06417 2.06434 2.06181 2.66830 2.07229 2.08340 2.08333 1.84371 2.33297 2.03573 2.14314 2.10142 2.18866 2.06883 2.02397 2.02199 2.06885 2.18901 2.11882 2.08706 2.07722 2.10095 2.09668 2.08509 2.10179 2.09533 2.08576 2.09758 2.08822 2.09737 2.09639 2.08888 2.09792 2.09228 2.09568 2.09522 2.07732 2.08099 2.12238 2.10631 2.11590 2.06055 2.11137 2.09925 2.07238 2.12118 2.09698 2.06474 2.10190 2.11000 2.07128 2.08966 2.07878 2.11471 2.08165 2.02983 2.17170 2.10753 2.09303 2.08216 2.09782 2.10350 2.08150 2.09900 2.08280 2.10127 2.09543 2.08990 2.09783 2.09491 2.09144 2.09683 2.09703 2.09305 2.09311 2.28299 1.99030 2.00948 2.19535 2.03188 2.05498 2.08501 1.85721 1.94584 1.94567 1.90217 1.90244 1.90906 1.91539 -2.87965 0.34350 0.45385 -2.75357 2.84731 -0.26138 -0.37377 2.80073 -0.52664 2.66387 2.69948 -0.39319 2.54417 -0.67208 -0.53310 2.53383 0.03637 3.11829 -2.42730 0.72819 0.63143 -2.49627 -2.82352 0.28498 0.40743 -2.76726 -3.09297 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0.00001 -0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 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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0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00016 -0.00016 -0.00016 2.49289 2.45300 2.78482 2.69195 2.75295 2.47343 2.80961 2.72258 2.60523 2.65180 2.65370 2.63108 2.06373 2.63064 2.06548 2.63620 2.06351 2.63653 2.06360 2.06408 2.79108 2.58757 2.66220 2.64729 2.61231 2.06383 2.62997 2.06413 2.65757 2.06267 2.64913 2.05959 2.52844 2.65585 2.65599 2.62833 2.06260 2.62586 2.06159 2.63723 2.06301 2.63901 2.06320 2.06417 2.06434 2.06181 2.66830 2.07228 2.08340 2.08333 1.84371 2.33298 2.03573 2.14314 2.10142 2.18866 2.06884 2.02396 2.02199 2.06883 2.18903 2.11881 2.08706 2.07723 2.10094 2.09667 2.08511 2.10178 2.09532 2.08577 2.09758 2.08822 2.09737 2.09639 2.08888 2.09791 2.09229 2.09568 2.09521 2.07731 2.08099 2.12238 2.10632 2.11589 2.06054 2.11137 2.09927 2.07235 2.12118 2.09697 2.06475 2.10190 2.10998 2.07130 2.08966 2.07879 2.11470 2.08164 2.02986 2.17168 2.10753 2.09304 2.08216 2.09782 2.10350 2.08150 2.09900 2.08280 2.10127 2.09543 2.08990 2.09783 2.09491 2.09144 2.09683 2.09703 2.09305 2.09311 2.28298 1.99030 2.00949 2.19535 2.03188 2.05497 2.08499 1.85721 1.94584 1.94566 1.90218 1.90244 1.90907 1.91539 -2.87971 0.34345 0.45387 -2.75354 2.84728 -0.26144 -0.37380 2.80066 -0.52657 2.66393 2.69956 -0.39312 2.54419 -0.67210 -0.53309 2.53381 0.03637 3.11829 -2.42708 0.72843 0.63162 -2.49606 -2.82356 0.28496 0.40742 -2.76725 -3.09298 -0.00087 -0.04296 3.04915 -3.12304 0.05143 0.00472 -3.10400 3.11101 -0.00373 -0.01700 -3.13175 0.00812 -3.12740 3.11705 -0.01847 0.01647 -3.12371 3.13136 -0.00882 -0.00881 3.13729 3.12669 -0.01040 -0.00347 3.13363 3.13670 -0.00939 -0.65585 2.51801 2.56228 -0.54705 0.06016 -3.04807 3.12506 0.01683 -3.10107 0.01914 0.00926 3.12947 3.11121 -0.05642 0.00106 3.11661 -0.01253 3.12852 -3.13306 0.00799 -0.00804 3.12465 -3.12406 0.00863 0.00533 -3.13242 -3.13572 0.00970 0.00484 -3.14093 -3.12767 0.00975 3.14146 0.00392 -3.11003 0.00239 -0.00110 3.11132 3.11447 -0.04342 0.00526 3.13056 -0.00374 3.13096 -3.11653 0.01817 -0.00458 3.13260 -3.12970 0.00747 0.00446 -3.13837 -3.13021 0.01015 -0.00030 -3.14066 -3.13746 0.00537 3.14108 -1.07015 1.06890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000945 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.293036e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 43 43 43 47 2 3 27 40 16 47 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 46 48 1.3192 1.2981 1.4737 1.4245 1.4568 1.3089 1.4868 1.4407 1.3786 1.4033 1.4043 1.3923 1.0921 1.3921 1.093 1.395 1.092 1.3952 1.092 1.0923 1.477 1.3693 1.4088 1.4009 1.3824 1.0921 1.3917 1.0923 1.4063 1.0915 1.4018 1.0899 1.338 1.4054 1.4055 1.3909 1.0915 1.3895 1.0909 1.3956 1.0917 1.3965 1.0918 1.0923 1.0924 1.0911 1.412 1.0966 1.1025 1.1025 0.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 42 42 42 44 44 45 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 43 43 43 43 43 43 47 3 27 40 40 16 47 47 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 46 45 46 46 48 133.6693 116.6387 122.793 120.4023 125.4008 118.5354 115.9649 115.8515 118.5363 125.4212 121.3993 119.58 119.016 120.3754 120.131 119.467 120.4237 120.0534 119.5052 120.1827 119.6461 120.1703 120.1144 119.6838 120.2017 119.879 120.0735 120.047 119.0214 119.2319 121.6036 120.6827 121.2319 118.0605 120.9723 120.2782 118.7384 121.5347 120.1481 118.301 120.4299 120.8943 118.6758 119.7285 119.1056 121.1639 119.2697 116.3006 124.4294 120.7528 119.9218 119.2989 120.1962 120.5219 119.2611 120.2641 119.3354 120.3939 120.0595 119.7422 120.197 120.0294 119.8305 120.1396 120.1509 119.9229 119.9262 130.8055 114.0355 115.135 125.7842 116.418 117.7414 119.4621 106.4105 111.4883 111.4788 108.9864 109.0016 109.3814 109.744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 47 47 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 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 24 24 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 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 42 42 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 47 47 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 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 43 43 27 40 16 47 28 29 28 29 4 41 4 41 17 38 17 38 48 48 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 43 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 44 45 -164.9915 19.6813 26.0036 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27299999999974 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0.51738 0.52268 0.52765 0.53305 0.53678 0.53743 0.54030 0.54628 0.54820 0.55650 0.55930 0.55992 0.56436 0.56940 0.57320 0.57977 0.58413 0.59156 0.60051 0.60781 0.61330 0.62079 0.62287 0.63103 0.63815 0.64034 0.64911 0.65317 0.66340 0.67184 0.67495 0.67840 0.68717 0.69571 0.70287 0.70419 0.71045 0.71189 0.71495 0.71882 0.72011 0.72264 0.72758 0.73120 0.73222 0.73619 0.74240 0.74572 0.74612 0.74943 0.75374 0.75611 0.75853 0.76840 0.77167 0.77431 0.77816 0.78475 0.78816 0.79238 0.79773 0.80529 0.80801 0.81768 0.82164 0.82486 0.83007 0.83139 0.83881 0.84822 0.85084 0.85618 0.85893 0.86400 0.87533 0.88382 0.89018 0.90204 0.90671 0.91234 0.92262 0.92993 0.94400 0.95384 0.96362 0.98833 0.99928 1.00725 1.02268 1.03176 1.04395 1.04603 1.05806 1.07066 1.08366 1.09407 1.10015 1.12821 1.13508 1.13843 1.14596 1.15471 1.16860 1.17952 1.19184 1.20713 1.21607 1.24621 1.25630 1.26587 1.27592 1.28260 1.29037 1.30523 1.30933 1.31030 1.31874 1.32163 1.33243 1.33989 1.34767 1.35259 1.35515 1.36134 1.36263 1.36913 1.37090 1.37202 1.37897 1.38180 1.39259 1.40018 1.40637 1.42015 1.44384 1.47656 1.48404 1.53082 1.53857 1.54647 1.55170 1.59281 1.60039 1.60214 1.60685 1.62809 1.63119 1.63729 1.65462 1.67472 1.71089 1.71909 1.72676 1.73480 1.73788 1.74651 1.75385 1.75807 1.77474 1.77512 1.78244 1.78903 1.79059 1.79478 1.79903 1.80603 1.80906 1.81149 1.81706 1.82067 1.82533 1.82766 1.82992 1.83191 1.83669 1.83845 1.84164 1.84737 1.85505 1.86642 1.87017 1.87942 1.87974 1.88442 1.89030 1.89341 1.90136 1.91267 1.92258 1.93263 1.93696 1.95559 1.96591 1.96971 1.97481 1.98809 1.99149 2.00265 2.00921 2.01430 2.01677 2.03396 2.03639 2.03856 2.04832 2.05175 2.05357 2.05746 2.05984 2.06620 2.07987 2.08568 2.10326 2.11256 2.13490 2.13891 2.16108 2.17045 2.17572 2.18068 2.19523 2.20701 2.20788 2.21545 2.22085 2.22566 2.22765 2.23581 2.24416 2.25494 2.26543 2.27728 2.27827 2.29221 2.31628 2.32422 2.34043 2.34193 2.35289 2.36030 2.36097 2.37035 2.37421 2.37813 2.38374 2.39535 2.40219 2.40624 2.40893 2.41569 2.42053 2.42180 2.43070 2.45990 2.46375 2.47120 2.49441 2.50895 2.52195 2.55972 2.56705 2.57396 2.60654 2.62529 2.63133 2.65288 2.65930 2.67790 2.68475 2.69022 2.69838 2.70144 2.71013 2.71146 2.71883 2.72431 2.74363 2.75695 2.77413 2.80238 2.80608 2.80759 2.81284 2.81869 2.82857 2.84705 2.87240 2.87915 2.88902 2.92305 2.92806 2.93989 2.94442 2.94968 2.95167 2.95561 2.95844 2.96546 2.98375 3.02132 3.05880 3.07538 3.09023 3.12270 3.13426 3.14462 3.16751 3.16926 3.19502 3.21413 3.22120 3.26593 3.32437 3.34497 3.36004 3.42302 3.48876 3.50301 3.58951 3.61978 3.70973 3.72758 3.78129 3.83603 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 O C H H H O H -0.105118 0.129911 0.184088 0.087489 0.008830 -0.044087 -0.044211 -0.033220 0.051991 -0.034210 0.054399 -0.017477 0.055445 0.055891 0.058690 0.011109 0.027700 -0.028382 -0.041653 -0.076349 0.052198 -0.134873 0.051461 0.242485 0.045311 0.046957 0.013813 -0.032627 -0.019918 -0.033425 0.057740 -0.029302 0.045989 -0.002652 0.058073 0.058665 0.063746 0.000246 0.087958 -0.055052 0.089857 -0.334258 0.107244 0.074911 0.063139 0.062698 -0.131771 0.250551 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1797 0.8563 0.2159 0.9012 -119.2719 -121.2589 -114.9840 6.4474 37.0900 -11.1435 -0.7670 -2.7540 3.5210 6.4474 37.0900 -11.1435 -31.5735 -115.5884 -68.1095 -146.9880 -3.9767 83.7519 -81.1299 -38.3671 -19.5231 25.8113 -6963.8518 -4291.6188 -4617.5366 -1188.2102 -1073.9096 -1345.3526 300.9760 -1419.6024 413.2172 -2178.9963 -1516.5316 -1523.6873 350.6760 -732.9462 -441.5701 0 -1168.511909 5.833E-9 4.263E-6 -0.5702152,-2.0475374,2.6177526,4.7934871,27.5755346,-8.2848895 C01 [X(C25H20N1O2)] -1.1595152 -0.1744994 -0.0909535 0.000006545 -0.000001727 0.000008699 -0.000009079 -0.000003755 -0.000005688 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0.000004300 0.000002143 -0.000004319 0.000003980 0.000002502 -0.000002608 0.000002551 0.000001595 -0.000002866 0.000003763 0.000005376 -0.000002432 0.000001986 0.000004053 -0.000004391 0.000003210 0.000004168 -0.000004936 0.000004380 0.000002621 -0.000004021 0.000004056 0.000005293 -0.000005520 0.000005331 0.000004601 0.000001709 0.000000332 -0.000000488 0.000001178 -0.000002330 -0.000003263 0.000000422 0.000001082 0.000002176 -0.000001108 0.000000367 0.000001855 -0.000005829 -0.000004848 -0.000002903 0.000001810 -0.000005707 -0.000000058 0.000001866 -0.000004525 -0.000005406 0.000004536 -0.000003538 -0.000005559 0.000000113 -0.000002037 -0.000006255 0.000000710 0.000004585 0.000005320 0.000001783 -0.000001218 0.000004505 346.27299999999974 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;43;1;42;47;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44;45;46;48/rA:48nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6187,1.7576,-.8345;-1.2604,.6931,-1.2763;.2575,1.9509,.1035;-.5106,-.9596,.4363;-.7921,-2.2575,1.1046;-1.3854,-3.3234,.411;-.475,-2.4211,2.4628;-1.6598,-4.5223,1.0636;-1.6074,-3.2285,-.6541;-.7643,-3.6163,3.1152;-.0209,-1.5989,3.0217;-1.3551,-4.6698,2.4169;-2.1095,-5.3485,.5091;-.5277,-3.7245,4.1758;-1.5748,-5.6098,2.9281;1.1809,.9472,.6156;2.5287,1.3681,1.0488;3.2302,2.3675,.346;3.1623,.7631,2.1419;4.5107,2.7326,.7174;2.7751,2.8551,-.5188;4.4464,1.1301,2.5336;2.6409,.0009,2.7253;5.1348,2.1204,1.819;5.0577,3.4985,.1645;4.8955,.6446,3.3998;-1.9268,.8189,-2.5846;-2.3267,-.3227,-3.3002;-2.1327,2.0904,-3.1472;-2.9207,-.1918,-4.551;-2.1508,-1.3207,-2.8949;-2.7311,2.2156,-4.3949;-1.8319,2.9774,-2.5877;-3.126,1.0755,-5.0982;-3.2194,-1.0839,-5.1047;-2.8953,3.2071,-4.8215;-3.5954,1.1758,-6.0794;.7495,-.3436,.7658;1.465,-1.0199,1.2391;-1.4045,-.4961,-.5053;-2.282,-1.1088,-.7174;6.3697,2.5442,2.1118;7.0583,1.9749,3.2052;8.0347,2.472,3.2491;6.5241,2.1489,4.1538;7.2126,.8922,3.0655;.3888,3.1556,.5979;-.2563,3.7559,.1791; Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27299999999974 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;43;1;42;47;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44;45;46;48/rA:48nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0O0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6187,1.7576,-.8345;-1.2604,.6931,-1.2763;.2575,1.9509,.1035;-.5106,-.9596,.4363;-.7921,-2.2575,1.1046;-1.3854,-3.3234,.411;-.475,-2.4211,2.4628;-1.6598,-4.5223,1.0636;-1.6074,-3.2285,-.6541;-.7643,-3.6163,3.1152;-.0209,-1.5989,3.0217;-1.3551,-4.6698,2.4169;-2.1095,-5.3485,.5091;-.5277,-3.7245,4.1758;-1.5748,-5.6098,2.9281;1.1809,.9472,.6156;2.5287,1.3681,1.0488;3.2302,2.3675,.346;3.1623,.7631,2.1419;4.5107,2.7326,.7174;2.7751,2.8551,-.5188;4.4464,1.1301,2.5336;2.6409,.0009,2.7253;5.1348,2.1204,1.819;5.0577,3.4985,.1645;4.8955,.6446,3.3998;-1.9268,.8189,-2.5846;-2.3267,-.3227,-3.3002;-2.1327,2.0904,-3.1472;-2.9207,-.1918,-4.551;-2.1508,-1.3207,-2.8949;-2.7311,2.2156,-4.3949;-1.8319,2.9774,-2.5877;-3.126,1.0755,-5.0982;-3.2194,-1.0839,-5.1047;-2.8953,3.2071,-4.8215;-3.5955,1.1758,-6.0794;.7495,-.3436,.7658;1.465,-1.0199,1.2391;-1.4045,-.4961,-.5053;-2.282,-1.1088,-.7174;6.3697,2.5442,2.1118;7.0583,1.9749,3.2052;8.0347,2.472,3.2491;6.5241,2.1489,4.1538;7.2126,.8922,3.0655;.3888,3.1556,.5979;-.2563,3.7559,.1791; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 43 43 43 47 2 3 27 40 16 47 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 46 48 1.3192 1.2981 1.4737 1.4245 1.4568 1.3089 1.4868 1.4407 1.3786 1.4033 1.4043 1.3923 1.0921 1.3921 1.093 1.395 1.092 1.3952 1.092 1.0923 1.477 1.3693 1.4088 1.4009 1.3824 1.0921 1.3917 1.0923 1.4063 1.0915 1.4018 1.0899 1.338 1.4054 1.4055 1.3909 1.0915 1.3895 1.0909 1.3956 1.0917 1.3965 1.0918 1.0923 1.0924 1.0911 1.412 1.0966 1.1025 1.1025 0.9757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 42 42 42 44 44 45 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 43 43 43 43 43 43 47 3 27 40 40 16 47 47 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 46 45 46 46 48 133.6693 116.6387 122.793 120.4023 125.4008 118.5354 115.9649 115.8515 118.5363 125.4212 121.3993 119.58 119.016 120.3754 120.131 119.467 120.4237 120.0534 119.5052 120.1827 119.6461 120.1703 120.1144 119.6838 120.2017 119.879 120.0735 120.047 119.0214 119.2319 121.6036 120.6827 121.2319 118.0605 120.9723 120.2782 118.7384 121.5347 120.1481 118.301 120.4299 120.8943 118.6758 119.7285 119.1056 121.1639 119.2697 116.3006 124.4294 120.7528 119.9218 119.2989 120.1962 120.5219 119.2611 120.2641 119.3354 120.3939 120.0595 119.7422 120.197 120.0294 119.8305 120.1396 120.1509 119.9229 119.9262 130.8055 114.0355 115.135 125.7842 116.418 117.7414 119.4621 106.4105 111.4883 111.4788 108.9864 109.0016 109.3814 109.744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 47 47 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 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 24 24 24 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 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 42 42 42 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 47 47 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 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 43 43 43 27 40 16 47 28 29 28 29 4 41 4 41 17 38 17 38 48 48 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 43 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 44 45 46 -164.9915 19.6813 26.0036 -157.768 163.1388 -14.976 -21.4154 160.4698 -30.1744 152.6286 154.6688 -22.5282 145.7705 -38.5076 -30.5442 145.1777 2.0839 178.6649 -139.0738 41.7222 36.1781 -143.0259 -161.7755 16.3284 23.3441 -158.552 -177.2143 -0.0506 -2.4591 174.7046 -178.9366 2.9473 0.2718 -177.8443 178.2476 -0.2151 -0.9754 -179.4381 0.4647 -179.1874 178.5932 -1.0589 0.9436 -178.9752 179.4148 -0.5041 -0.505 179.7538 179.1453 -0.5959 -0.1979 179.5434 179.7205 -0.5382 -37.5763 144.2712 146.8073 -31.3453 3.4451 -174.642 179.0526 0.9654 -177.6801 1.0945 0.5298 179.3044 178.2616 -3.2292 0.062 178.5713 -0.7181 179.2507 -179.5112 0.4576 -0.461 179.0296 -178.9969 0.4938 0.3071 -179.4742 -179.6625 0.5563 0.2758 -179.962 -179.2041 0.5581 179.99 0.2214 -178.1901 0.1391 -0.0637 178.2655 178.4445 -2.4887 0.3023 179.3691 -0.2138 179.3912 -178.564 1.041 -0.2627 179.4847 -179.3195 0.4279 0.2557 -179.8156 -179.3474 0.5813 -0.0171 -179.9458 -179.7637 0.3076 179.9799 -61.306 61.2528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00429 0.00510 0.00744 0.00943 0.00979 0.01165 0.01534 0.01561 0.01606 0.01623 0.01772 0.01796 0.01806 0.01897 0.01900 0.01908 0.01982 0.02050 0.02240 0.02265 0.02283 0.02306 0.02339 0.02355 0.02455 0.02462 0.02522 0.02666 0.02667 0.02770 0.02788 0.02870 0.02892 0.02976 0.02985 0.02998 0.03023 0.03037 0.03073 0.03483 0.03653 0.04698 0.08491 0.08517 0.10840 0.10844 0.10910 0.11079 0.11389 0.11557 0.11605 0.11931 0.11941 0.12128 0.12200 0.12214 0.12429 0.12629 0.12722 0.12925 0.13149 0.13208 0.15727 0.16690 0.17553 0.17927 0.18552 0.18755 0.18942 0.18995 0.19178 0.19212 0.19259 0.19285 0.19677 0.19776 0.20135 0.20337 0.20378 0.21145 0.22332 0.24857 0.25543 0.27174 0.28184 0.30016 0.30356 0.30660 0.32388 0.33123 0.33542 0.33970 0.34226 0.35402 0.36059 0.36260 0.36339 0.36480 0.36492 0.36537 0.36553 0.36583 0.36605 0.36662 0.36701 0.36747 0.36761 0.36917 0.37039 0.37231 0.37600 0.38047 0.38214 0.40434 0.41034 0.42414 0.43387 0.43656 0.44108 0.44465 0.44556 0.47408 0.48023 0.48591 0.48863 0.48915 0.49033 0.49133 0.50459 0.51893 0.52765 0.52936 0.53113 0.53628 0.58663 0.60596 0.68299 Angle between quadratic step and forces= 71.90 degrees. 1 2 0.00014581 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.49288 2.45299 2.78481 2.69196 2.75296 2.47342 2.80961 2.72258 2.60522 2.65181 2.65370 2.63108 2.06372 2.63064 2.06548 2.63620 2.06351 2.63653 2.06360 2.06408 2.79109 2.58757 2.66221 2.64727 2.61229 2.06383 2.62999 2.06413 2.65759 2.06267 2.64911 2.05959 2.52845 2.65585 2.65598 2.62833 2.06260 2.62586 2.06159 2.63723 2.06301 2.63901 2.06320 2.06417 2.06434 2.06181 2.66830 2.07229 2.08340 2.08333 1.84371 2.33297 2.03573 2.14314 2.10142 2.18866 2.06883 2.02397 2.02199 2.06885 2.18901 2.11882 2.08706 2.07722 2.10095 2.09668 2.08509 2.10179 2.09533 2.08576 2.09758 2.08822 2.09737 2.09639 2.08888 2.09792 2.09228 2.09568 2.09522 2.07732 2.08099 2.12238 2.10631 2.11590 2.06055 2.11137 2.09925 2.07238 2.12118 2.09698 2.06474 2.10190 2.11000 2.07128 2.08966 2.07878 2.11471 2.08165 2.02983 2.17170 2.10753 2.09303 2.08216 2.09782 2.10350 2.08150 2.09900 2.08280 2.10127 2.09543 2.08990 2.09783 2.09491 2.09144 2.09683 2.09703 2.09305 2.09311 2.28299 1.99030 2.00948 2.19535 2.03188 2.05498 2.08501 1.85721 1.94584 1.94567 1.90217 1.90244 1.90906 1.91539 -2.87965 0.34350 0.45385 -2.75357 2.84731 -0.26138 -0.37377 2.80073 -0.52664 2.66387 2.69948 -0.39319 2.54417 -0.67208 -0.53310 2.53383 0.03637 3.11829 -2.42730 0.72819 0.63143 -2.49627 -2.82352 0.28498 0.40743 -2.76726 -3.09297 -0.00088 -0.04292 3.04917 -3.12303 0.05144 0.00474 -3.10397 3.11101 -0.00375 -0.01702 -3.13179 0.00811 -3.12741 3.11704 -0.01848 0.01647 -3.12371 3.13138 -0.00880 -0.00881 3.13730 3.12668 -0.01040 -0.00345 3.13362 3.13671 -0.00939 -0.65583 2.51801 2.56227 -0.54708 0.06013 -3.04808 3.12506 0.01685 -3.10110 0.01910 0.00925 3.12945 3.11125 -0.05636 0.00108 3.11666 -0.01253 3.12852 -3.13306 0.00799 -0.00805 3.12466 -3.12408 0.00862 0.00536 -3.13242 -3.13570 0.00971 0.00481 -3.14093 -3.12770 0.00974 3.14142 0.00386 -3.11000 0.00243 -0.00111 3.11132 3.11444 -0.04344 0.00528 3.13058 -0.00373 3.13097 -3.11653 0.01817 -0.00458 3.13260 -3.12972 0.00747 0.00446 -3.13837 -3.13020 0.01015 -0.00030 -3.14065 -3.13747 0.00537 3.14124 -1.06999 1.06906 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -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 -0.00000 -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 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00004 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00005 0.00007 0.00013 0.00009 0.00013 0.00010 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00005 -0.00005 0.00001 0.00002 0.00018 0.00018 0.00015 0.00016 0.00003 0.00003 0.00006 0.00006 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00005 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00003 0.00003 -0.00004 -0.00009 -0.00003 -0.00008 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00004 0.00003 -0.00005 -0.00002 -0.00004 -0.00001 0.00004 0.00001 0.00006 0.00002 0.00006 0.00010 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00024 -0.00023 -0.00023 2.49288 2.45298 2.78480 2.69196 2.75297 2.47343 2.80961 2.72259 2.60522 2.65180 2.65370 2.63108 2.06373 2.63064 2.06548 2.63620 2.06351 2.63653 2.06360 2.06408 2.79107 2.58756 2.66219 2.64730 2.61232 2.06383 2.62996 2.06413 2.65756 2.06267 2.64914 2.05960 2.52843 2.65586 2.65599 2.62833 2.06260 2.62585 2.06159 2.63723 2.06301 2.63901 2.06320 2.06417 2.06434 2.06181 2.66830 2.07228 2.08340 2.08333 1.84371 2.33302 2.03575 2.14310 2.10144 2.18863 2.06886 2.02397 2.02198 2.06883 2.18904 2.11882 2.08706 2.07723 2.10094 2.09667 2.08511 2.10179 2.09532 2.08577 2.09758 2.08822 2.09737 2.09639 2.08888 2.09791 2.09229 2.09568 2.09521 2.07731 2.08097 2.12240 2.10632 2.11589 2.06054 2.11138 2.09928 2.07234 2.12118 2.09697 2.06475 2.10190 2.10997 2.07131 2.08967 2.07879 2.11469 2.08164 2.02988 2.17166 2.10753 2.09304 2.08216 2.09782 2.10350 2.08150 2.09900 2.08280 2.10127 2.09543 2.08990 2.09783 2.09491 2.09144 2.09683 2.09703 2.09305 2.09310 2.28297 1.99029 2.00950 2.19533 2.03190 2.05497 2.08498 1.85722 1.94583 1.94566 1.90218 1.90244 1.90907 1.91540 -2.87964 0.34350 0.45390 -2.75350 2.84744 -0.26129 -0.37364 2.80083 -0.52666 2.66386 2.69945 -0.39321 2.54414 -0.67212 -0.53314 2.53378 0.03638 3.11831 -2.42712 0.72837 0.63158 -2.49611 -2.82349 0.28502 0.40749 -2.76719 -3.09295 -0.00087 -0.04293 3.04915 -3.12304 0.05143 0.00473 -3.10398 3.11101 -0.00373 -0.01701 -3.13176 0.00812 -3.12741 3.11704 -0.01848 0.01647 -3.12371 3.13136 -0.00881 -0.00881 3.13729 3.12668 -0.01040 -0.00346 3.13363 3.13671 -0.00939 -0.65589 2.51796 2.56222 -0.54712 0.06011 -3.04810 3.12503 0.01682 -3.10107 0.01914 0.00927 3.12949 3.11121 -0.05645 0.00105 3.11658 -0.01252 3.12852 -3.13305 0.00799 -0.00805 3.12464 -3.12404 0.00865 0.00531 -3.13243 -3.13575 0.00970 0.00486 -3.14092 -3.12764 0.00976 3.14148 0.00396 -3.11003 0.00241 -0.00111 3.11133 3.11446 -0.04342 0.00526 3.13056 -0.00373 3.13097 -3.11653 0.01817 -0.00457 3.13260 -3.12970 0.00748 0.00446 -3.13837 -3.13021 0.01015 -0.00030 -3.14066 -3.13746 0.00537 3.14101 -1.07022 1.06883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000684 0.000146 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.958175e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 43 43 43 47 2 3 27 40 16 47 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 46 48 1.3192 1.2981 1.4737 1.4245 1.4568 1.3089 1.4868 1.4407 1.3786 1.4033 1.4043 1.3923 1.0921 1.3921 1.093 1.395 1.092 1.3952 1.092 1.0923 1.477 1.3693 1.4088 1.4009 1.3824 1.0921 1.3917 1.0923 1.4063 1.0915 1.4018 1.0899 1.338 1.4054 1.4055 1.3909 1.0915 1.3895 1.0909 1.3956 1.0917 1.3965 1.0918 1.0923 1.0924 1.0911 1.412 1.0966 1.1025 1.1025 0.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 42 42 42 44 44 45 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 43 43 43 43 43 43 47 3 27 40 40 16 47 47 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 46 45 46 46 48 133.6693 116.6387 122.793 120.4023 125.4008 118.5354 115.9649 115.8515 118.5363 125.4212 121.3993 119.58 119.016 120.3754 120.131 119.467 120.4237 120.0534 119.5052 120.1827 119.6461 120.1703 120.1144 119.6838 120.2017 119.879 120.0735 120.047 119.0214 119.2319 121.6036 120.6827 121.2319 118.0605 120.9723 120.2782 118.7384 121.5347 120.1481 118.301 120.4299 120.8943 118.6758 119.7285 119.1056 121.1639 119.2697 116.3006 124.4294 120.7528 119.9218 119.2989 120.1962 120.5219 119.2611 120.2641 119.3354 120.3939 120.0595 119.7422 120.197 120.0294 119.8305 120.1396 120.1509 119.9229 119.9262 130.8055 114.0355 115.135 125.7842 116.418 117.7414 119.4621 106.4105 111.4883 111.4788 108.9864 109.0016 109.3814 109.744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 2 2 1 1 40 40 1 1 27 27 1 1 47 47 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 22 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 24 24 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 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 42 42 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 47 47 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 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 43 43 27 40 16 47 28 29 28 29 4 41 4 41 17 38 17 38 48 48 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 43 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 44 45 -164.9915 19.6813 26.0036 -157.768 163.1388 -14.976 -21.4154 160.4698 -30.1744 152.6286 154.6688 -22.5282 145.7705 -38.5076 -30.5442 145.1777 2.0839 178.6649 -139.0738 41.7222 36.1781 -143.0259 -161.7755 16.3284 23.3441 -158.552 -177.2143 -0.0506 -2.4591 174.7046 -178.9366 2.9473 0.2718 -177.8443 178.2476 -0.2151 -0.9754 -179.4381 0.4647 -179.1874 178.5932 -1.0589 0.9436 -178.9752 179.4148 -0.5041 -0.505 179.7538 179.1453 -0.5959 -0.1979 179.5434 179.7205 -0.5382 -37.5763 144.2712 146.8073 -31.3453 3.4451 -174.642 179.0526 0.9654 -177.6801 1.0945 0.5298 179.3044 178.2616 -3.2292 0.062 178.5713 -0.7181 179.2507 -179.5112 0.4576 -0.461 179.0296 -178.9969 0.4938 0.3071 -179.4742 -179.6625 0.5563 0.2758 -179.962 -179.2041 0.5581 179.99 0.2214 -178.1901 0.1391 -0.0637 178.2655 178.4445 -2.4887 0.3023 179.3691 -0.2138 179.3912 -178.564 1.041 -0.2627 179.4847 -179.3195 0.4279 0.2557 -179.8156 -179.3474 0.5813 -0.0171 -179.9458 -179.7637 0.3076 179.9799 -61.306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 48 48 48 1.00e+00 60 F 0.000000 1.319173 0.000000 1.298068 2.406236 0.000000 3.001656 2.495311 3.028438 0.000000 4.462259 3.820203 4.451359 1.486781 0.000000 5.287340 4.358273 5.532789 2.520653 1.403276 0.000000 5.324926 4.929065 5.021664 2.498762 1.404280 2.419271 0.000000 6.642597 5.730147 6.819064 3.795663 2.425619 1.392308 2.788601 0.000000 5.086393 3.985747 5.556764 2.745915 2.168032 1.092076 3.413062 2.151068 0.000000 6.670916 6.172715 6.411570 3.781411 2.426877 2.790084 1.392077 2.414919 3.881870 0.000000 5.147294 5.026199 4.603770 2.707917 2.168876 3.413481 1.093005 3.881534 4.322518 2.152038 0.000000 7.240607 6.512253 7.196259 4.289744 2.803273 2.416115 2.415236 1.395019 3.401792 1.395192 3.402406 0.000000 7.384100 6.356825 7.684282 4.671679 3.412364 2.152895 3.880478 1.091962 2.469718 3.406179 4.973440 2.160926 0.000000 7.427327 7.055269 7.029214 4.650647 3.413822 3.882065 2.153131 3.406441 4.973880 1.092011 2.471177 2.161456 4.310957 0.000000 8.327657 7.582969 8.276402 5.381972 3.895534 3.405769 3.404913 2.160144 4.301585 2.160017 4.302333 1.092262 2.491171 2.491446 0.000000 2.449116 3.099002 1.456802 2.555193 3.795022 4.986567 4.183257 6.179430 5.179094 5.554957 3.703591 6.420830 7.104490 6.117110 7.478977 0.000000 3.688450 4.496580 2.528133 3.876963 4.916991 6.143140 5.037896 7.227806 6.413780 6.321323 4.381406 7.308445 8.180336 6.712316 8.310358 1.476982 0.000000 4.071822 5.059793 3.011543 5.007129 6.176222 7.327685 6.414071 8.479172 7.464460 7.709134 5.784620 8.650903 9.384880 8.117990 9.663959 2.507924 1.408781 0.000000 4.913677 5.590140 3.742154 4.400800 5.083130 6.354380 4.844854 7.235419 6.819180 5.961984 4.060335 7.071078 8.234711 6.155645 7.979489 2.507901 1.400876 2.409114 0.000000 5.447016 6.437450 4.367822 6.239003 7.291919 8.457798 7.380055 9.530431 8.651461 8.595622 6.678936 9.596524 10.448714 8.890513 10.560140 3.779678 2.428993 1.382365 2.779647 0.000000 3.580776 4.640438 2.746478 5.124432 6.442008 7.506556 6.876872 8.752027 7.498989 8.222682 6.339656 9.072025 9.602856 8.731476 10.122076 2.732836 2.174608 1.092133 3.406685 2.134356 0.000000 6.114972 6.875593 4.911779 5.773817 6.400028 7.638693 6.069310 8.449619 8.112176 7.072357 5.257635 8.204313 9.436679 7.141856 9.046350 3.791512 2.436957 2.792052 1.391733 2.422960 3.884014 0.000000 5.136476 5.631366 4.044339 4.011743 4.417401 5.711320 3.955310 6.458888 6.316495 4.983201 3.119755 6.154663 7.489661 5.101309 7.020945 2.734580 2.166230 3.407162 1.092289 3.871684 4.322977 2.138096 0.000000 6.346262 7.246830 5.172939 6.577860 7.403039 8.609926 7.246354 9.532165 8.954556 8.330022 6.470014 9.411896 10.487135 8.472393 10.295829 4.296246 2.819689 2.420328 2.416001 1.406334 3.401899 1.401849 3.395988 0.000000 6.020813 7.061531 5.043883 7.138244 8.260540 9.386884 8.422297 10.500787 9.505095 9.655219 7.742087 10.626372 11.391112 9.972931 11.601224 4.662872 3.422885 2.156812 3.871034 1.091520 2.468024 3.405206 4.962995 2.154618 0.000000 7.040964 7.730729 5.838089 6.370390 6.785282 8.008059 6.254550 8.667585 8.586244 7.090134 5.417346 8.263178 9.661484 7.007345 9.011370 4.652099 3.413618 3.881672 2.144858 3.421037 4.973727 1.089889 2.439767 2.175853 4.317222 0.000000 2.378055 1.473661 3.643978 3.780870 4.935830 5.140580 6.171057 6.473751 4.495611 7.315137 6.396081 7.447732 6.902295 8.264583 8.475974 4.462694 5.775373 6.130391 6.945682 7.483807 5.524640 8.179880 7.051852 8.423271 7.970030 9.076803 0.000000 3.650256 2.502984 4.840685 4.203051 5.049829 4.864482 6.406575 6.092979 3.995379 7.378822 6.849269 7.247572 6.310065 8.408284 8.204304 5.408235 6.734043 7.170148 7.805428 8.498582 6.622883 9.056376 7.815917 9.372718 9.007485 9.898804 1.405416 0.000000 2.784066 2.492665 4.037215 4.977417 6.227247 6.521312 7.387334 7.853747 5.897583 8.582319 7.491706 8.789979 8.288881 9.487565 9.824050 5.142445 6.313146 6.406211 7.600826 7.712440 5.619546 8.745090 7.851019 8.802213 8.040606 9.713322 1.405486 2.425668 0.000000 4.786602 3.776676 6.029627 5.592112 6.386217 6.065078 7.755280 7.201862 5.111962 8.668822 8.230141 8.429455 7.270086 9.714069 9.332891 6.694327 7.967883 8.268298 9.094517 9.567361 7.614761 10.305959 9.160431 10.526811 9.975454 11.180738 2.424041 1.390852 2.792858 0.000000 4.008611 2.732817 5.049168 3.730703 4.326624 3.940223 5.720496 5.114767 2.992673 6.581332 6.294505 6.329700 5.273684 7.642473 7.255003 5.344864 6.684396 7.284412 7.611959 8.593899 6.881029 8.888122 7.502985 9.335018 9.195033 9.650793 2.173625 1.091479 3.420479 2.147056 0.000000 4.165170 3.769217 5.407222 6.193028 7.349366 7.455724 8.580053 8.737399 6.700327 9.709894 8.769429 9.782815 9.036098 10.658176 10.779602 6.482143 7.616965 7.618237 8.920359 8.879626 6.764042 10.034905 9.190288 10.024687 9.115953 11.017819 2.423794 2.793682 1.389544 2.419837 3.884879 0.000000 2.456324 2.695291 3.558413 5.137178 6.489900 6.992242 7.516169 8.343078 6.504013 8.782972 7.462483 9.151703 8.887508 9.610476 10.209286 4.843577 5.901628 5.882556 7.226005 7.156347 5.051785 8.310097 7.556062 8.287871 7.437326 9.303317 2.160547 3.412150 1.090949 3.883744 4.320876 2.157531 0.000000 4.993065 4.270092 6.266741 6.450818 7.418267 7.261606 8.742001 8.452982 6.370287 9.749428 9.095476 9.624029 8.587366 10.760947 10.560336 7.156331 8.357427 8.468181 9.594769 9.740963 7.678594 10.751175 9.778504 10.824937 10.026956 11.693882 2.796773 2.413831 2.413149 1.395563 3.398146 1.396505 3.405026 0.000000 5.750897 4.653223 6.958790 6.169011 6.769390 6.229093 8.160084 7.232077 5.196711 8.944731 8.748440 8.538699 7.136753 10.017275 9.365591 7.497345 8.770369 9.122547 9.831177 10.402799 8.513582 11.045823 9.840221 11.313619 10.829338 11.881401 3.412136 2.152398 3.884518 1.091697 2.466010 3.410130 4.975420 2.161480 0.000000 4.814559 4.643466 5.981149 7.119901 8.330916 8.503287 9.518172 9.793078 7.774488 10.681392 9.637257 10.808002 10.110934 11.601887 11.812586 7.161332 8.201337 8.057935 9.547618 9.260330 7.126774 10.597713 9.893613 10.476598 9.391254 11.612659 3.412473 3.885470 2.152252 3.409708 4.976668 1.091801 2.484619 2.161803 4.312559 0.000000 6.058701 5.362373 7.326245 7.518695 8.441315 8.200714 9.779747 9.340091 7.265253 10.748056 10.163996 10.553560 9.390560 11.772524 11.456955 8.227284 9.399620 9.449631 10.650225 10.692503 8.621140 11.783721 10.853339 11.810715 10.920539 12.737119 3.889082 3.402795 3.402067 2.159066 4.296570 2.159948 4.306635 1.092309 2.489561 2.489650 0.000000 2.974612 3.047081 2.438335 1.440730 2.480778 3.682762 2.948704 4.832627 3.986661 4.303661 2.694119 5.086383 5.769602 4.968819 6.148952 1.369281 2.485165 3.698743 2.990053 4.859316 3.998170 4.354783 2.745156 5.139222 5.803856 5.010429 4.442927 5.098608 5.435305 6.462352 4.771543 6.730360 5.379529 7.170779 7.124858 7.557151 8.248875 0.000000 4.044315 4.085286 3.401943 2.133334 2.577688 3.757252 2.687817 4.696998 4.231060 3.902670 2.391839 4.760492 5.660985 4.462042 5.758454 2.083018 2.621183 3.922779 2.622061 4.861098 4.452217 3.897042 2.152606 4.864677 5.871842 4.382672 5.432010 5.955539 6.469655 7.310659 5.500461 7.734243 6.441513 8.101209 7.886206 8.579690 9.164592 1.092401 0.000000 2.409366 1.424523 3.020011 1.378626 2.463633 2.972159 3.657761 4.328632 2.743985 4.822237 3.945956 5.095290 5.007214 5.753599 6.161736 3.166031 4.621780 5.514134 5.426726 6.849069 5.357221 6.790612 5.200908 7.416917 7.626655 7.499451 2.515090 2.948237 3.768198 4.331194 2.635805 4.923647 4.072359 5.150560 4.979401 5.879258 6.218188 2.505729 3.398764 0.000000 3.316119 2.145389 4.060116 2.119279 2.618984 2.642285 3.886010 3.900160 2.225375 4.824967 4.397049 4.833649 4.416950 5.819172 5.835126 4.242132 5.691910 6.603052 6.428115 7.934522 6.428557 7.800842 6.108945 8.477610 8.710724 8.458325 2.707176 2.700179 4.020022 3.993158 2.191753 4.977681 4.516347 4.967388 4.486440 5.987206 5.974554 3.460547 4.228019 1.091060 0.000000 7.624716 8.551243 6.460915 7.900719 8.681140 9.872335 8.463264 10.747365 10.227796 9.479021 7.670235 10.573908 11.694417 9.546222 11.413486 5.631355 4.155216 3.606268 3.668789 2.331411 4.465121 2.424126 4.554966 1.337998 2.534529 2.727727 9.688346 10.636478 10.007582 11.755396 10.611491 11.192400 9.462527 12.012829 12.537611 11.590920 12.971927 6.460469 6.125356 8.748151 9.808164 0.000000 8.677654 9.535553 7.474685 8.576995 9.162653 10.352546 8.753621 11.081681 10.819556 9.615697 7.932217 10.749811 12.039448 9.537927 11.494913 6.504252 5.053197 4.794023 4.216289 3.640484 5.743506 2.826029 4.862026 2.375383 3.945785 2.546544 10.751236 11.647972 11.173095 12.823111 11.527334 12.395625 10.658253 13.170923 13.566167 12.845973 14.154235 7.150287 6.642174 9.565125 10.589440 1.412002 0.000000 9.595207 10.490167 8.405443 9.628594 10.241128 11.418454 9.847653 12.152361 11.861765 10.700836 9.028679 11.826555 13.098587 10.609933 12.560277 7.499025 6.031257 5.614458 5.280755 4.346973 6.481312 3.897269 5.955947 3.252476 4.408085 3.635460 11.661784 12.572278 12.018052 13.709818 12.485178 13.206099 11.474997 14.006753 14.459834 13.606648 14.965350 8.195695 7.706791 10.583211 11.618541 2.017722 1.096606 0.000000 8.721005 9.602299 7.464197 8.542212 9.068742 10.320673 8.528347 11.001404 10.869882 9.350813 7.626616 10.563849 12.001454 9.177489 11.282385 6.520196 5.119947 5.039493 4.155684 4.025324 6.032121 2.824888 4.661919 2.717050 4.459358 2.341742 10.890043 11.832461 11.324604 13.055913 11.703745 12.599387 10.768380 13.411773 13.824171 13.053768 14.424625 7.144066 6.643154 9.569027 10.577770 2.085599 1.102490 1.790170 0.000000 8.791357 9.522750 7.633294 8.365960 8.822795 9.937015 8.392888 10.585071 10.421538 9.162962 7.650554 10.235378 11.505796 9.080712 10.932197 6.510476 5.121750 5.042940 4.156238 4.025022 6.032508 2.826893 4.670121 2.716528 4.455564 2.354106 10.745132 11.532378 11.285668 12.722820 11.318029 12.501483 10.867872 13.174434 13.397187 13.028163 14.160615 6.970494 6.326663 9.430409 10.414517 2.085453 1.102452 1.790308 1.799329 0.000000 2.240845 3.506673 1.308879 4.215455 5.563628 6.720194 5.943436 7.960178 6.805113 7.316168 5.352471 8.221209 8.863985 7.808823 9.279979 2.346293 2.824473 2.959437 3.974981 4.145299 2.651746 4.930886 4.421543 5.008694 4.701482 5.870836 4.577202 5.887932 4.638742 6.976336 6.219936 5.962061 3.887377 7.009014 7.969524 6.337038 8.023701 3.521835 4.359441 4.215214 5.200829 6.199690 7.257659 8.121360 7.162384 7.601058 0.000000 2.269758 3.536537 1.878258 4.729319 6.107787 7.172526 6.589295 8.442780 7.162483 7.951656 6.067160 8.786819 9.296961 8.485497 9.849420 3.185130 3.770159 3.756522 4.949387 4.905263 3.238515 5.878255 5.383026 5.867540 5.320263 6.826049 4.365123 5.746860 4.166326 6.712419 6.229830 5.423912 3.277773 6.577919 7.753866 5.680780 7.548142 4.261701 5.186042 4.457109 5.345287 7.007636 8.113707 8.933927 8.022148 8.503913 0.975652 0.000000 0.1994215 0.1060955 0.0731214 1 -1168.51190896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 3.80D-14 1.00D-09 XBig12= 1.74D+02 6.72D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.80D-14 1.00D-09 XBig12= 1.43D+01 7.43D-01. 144 vectors produced by pass 2 Test12= 3.80D-14 1.00D-09 XBig12= 3.52D-01 6.38D-02. 144 vectors produced by pass 3 Test12= 3.80D-14 1.00D-09 XBig12= 4.43D-03 6.82D-03. 144 vectors produced by pass 4 Test12= 3.80D-14 1.00D-09 XBig12= 3.35D-05 4.49D-04. 144 vectors produced by pass 5 Test12= 3.80D-14 1.00D-09 XBig12= 2.14D-07 2.75D-05. 132 vectors produced by pass 6 Test12= 3.80D-14 1.00D-09 XBig12= 1.18D-09 2.11D-06. 52 vectors produced by pass 7 Test12= 3.80D-14 1.00D-09 XBig12= 5.67D-12 1.33D-07. 3 vectors produced by pass 8 Test12= 3.80D-14 1.00D-09 XBig12= 2.78D-14 9.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1051 with 147 vectors. Isotropic polarizability for W= 0.000000 443.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.96971 1.97481 1.98809 1.99149 2.00265 2.00921 2.01430 2.01677 2.03396 2.03639 2.03856 2.04832 2.05175 2.05357 2.05746 2.05984 2.06620 2.07987 2.08568 2.10326 2.11256 2.13490 2.13891 2.16108 2.17045 2.17572 2.18068 2.19523 2.20701 2.20788 2.21545 2.22085 2.22566 2.22765 2.23581 2.24416 2.25494 2.26543 2.27728 2.27827 2.29221 2.31628 2.32422 2.34043 2.34193 2.35289 2.36030 2.36097 2.37035 2.37421 2.37813 2.38374 2.39535 2.40219 2.40624 2.40893 2.41569 2.42053 2.42180 2.43070 2.45990 2.46375 2.47120 2.49441 2.50895 2.52195 2.55972 2.56705 2.57396 2.60654 2.62529 2.63133 2.65288 2.65930 2.67790 2.68475 2.69022 2.69838 2.70144 2.71013 2.71146 2.71883 2.72431 2.74363 2.75695 2.77413 2.80238 2.80608 2.80759 2.81284 2.81869 2.82857 2.84705 2.87240 2.87915 2.88902 2.92305 2.92806 2.93989 2.94442 2.94968 2.95167 2.95561 2.95844 2.96546 2.98375 3.02132 3.05880 3.07538 3.09023 3.12270 3.13426 3.14462 3.16751 3.16926 3.19502 3.21413 3.22120 3.26593 3.32437 3.34497 3.36004 3.42302 3.48876 3.50301 3.58951 3.61978 3.70973 3.72758 3.78129 3.83603 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 O C H H H O H -0.105118 0.129910 0.184088 0.087489 0.008830 -0.044087 -0.044211 -0.033220 0.051991 -0.034210 0.054399 -0.017477 0.055445 0.055891 0.058690 0.011109 0.027700 -0.028382 -0.041653 -0.076349 0.052198 -0.134873 0.051461 0.242485 0.045311 0.046957 0.013813 -0.032627 -0.019918 -0.033425 0.057740 -0.029302 0.045989 -0.002652 0.058073 0.058665 0.063746 0.000246 0.087959 -0.055052 0.089857 -0.334258 0.107244 0.074911 0.063139 0.062698 -0.131770 0.250551 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 43 47 N C C C C C C C C C C C C C C C C C C C C C C C C O C O -0.105118 0.129910 0.184088 0.087489 0.008830 0.007905 0.010188 0.022225 0.021682 0.041213 0.011109 0.027700 0.023816 0.009808 -0.031038 -0.087916 0.242485 0.013813 0.025113 0.026071 0.024649 0.029363 0.061094 0.088204 0.034805 -0.334258 0.307991 0.118780 1.00000 428.920 90.371 445.648 179.115 -70.293 455.556 308.521 58.076 357.144 98.163 -38.560 339.809 -14.0288 -0.0006 0.0005 0.0007 2.5046 6.2174 21.8294 23.3939 35.7657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2523 22.1290 35.5593 42.0028 47.1373 57.8286 79.9372 98.1178 110.5243 126.6376 166.6596 174.5239 199.0709 220.1893 232.4262 259.9321 260.2212 269.7017 283.2572 315.6400 347.9966 381.4735 411.8574 417.7755 418.3273 427.8721 434.3493 442.8818 488.3584 502.2164 526.8673 549.1027 577.5733 622.1701 629.9161 630.5478 632.1083 650.0414 652.4668 658.8115 677.6995 708.3460 714.9200 719.9215 750.6638 770.6526 791.1788 798.2318 817.3385 836.2100 845.1848 851.0649 872.4000 873.8561 874.3970 913.3263 930.6346 959.2645 972.5550 982.0580 998.4096 1009.0092 1012.9155 1017.0655 1019.8747 1023.5697 1030.6908 1034.2147 1051.5071 1056.9862 1059.2049 1064.4717 1082.4149 1086.1682 1098.8723 1116.3391 1119.4936 1154.0922 1171.4409 1171.8948 1180.3437 1188.3371 1202.1382 1210.3658 1216.7768 1229.6849 1268.2106 1296.5622 1324.5164 1328.5200 1333.9089 1339.3416 1343.5398 1369.8156 1371.2140 1378.3485 1387.8415 1427.8878 1471.3821 1472.4757 1479.0325 1483.5136 1484.3474 1490.8006 1509.8376 1537.2067 1538.8358 1543.2675 1575.8593 1581.5072 1645.9757 1655.1292 1665.3439 1667.5409 1683.3616 1690.9323 1699.9302 1730.3637 3039.8418 3135.5856 3190.5631 3207.0859 3210.9683 3213.0724 3214.5068 3215.1745 3216.6050 3219.3484 3221.3724 3227.1186 3227.3913 3231.5075 3232.7471 3235.0366 3235.4325 3239.3633 3246.5492 3725.7081 3.8255 5.1853 3.9658 4.9608 4.5096 4.3251 4.6209 5.0986 4.6491 4.2772 4.8336 5.6264 3.7233 4.7692 5.2766 1.5182 5.3047 3.2869 4.4129 3.9181 4.7629 5.2932 4.9140 2.8817 2.8865 4.8441 3.1695 4.8926 4.5157 3.4156 3.7742 2.9007 4.4603 3.6625 5.2147 2.5983 5.1156 3.0036 3.2984 4.4499 4.8669 2.3496 1.9455 1.5771 4.0469 4.2420 6.0099 2.1764 2.2676 5.5948 1.2625 4.7748 1.4153 1.3358 1.4930 6.5388 1.6231 1.4836 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