Gaussian 16 GINC-IRENE5428 PENASFRA tbu_indole ES64L-G16RevC.02 28-Feb-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 241.01029999999986 0 1 AuxInfo=1/0/N:19,25,29,33,37,41,45,15,6,7,4,2,5,8,3,1,23,24,14,12/E:(2,3,4,5,6,7)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:48nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;s23;s25;s25;s25;s23;s29;s29;s29;s23;s33;s33;s33;s24;s37;s37;s37;s24;s41;s41;s41;s24;s45;s45;s45;/rC:-1.1131,-1.2382,-.2152;-2.4939,-1.2674,-.132;-1.8357,.9008,-.1584;-1.9448,2.3009,-.1489;-3.2033,2.864,-.0597;-4.3475,2.0305,.0177;-4.2465,.6584,.0082;-2.9737,.0689,-.0827;-1.0665,2.9356,-.1965;-5.3252,2.4969,.088;-5.135,.0389,.0684;-.7262,.1065,-.2388;-3.0932,-2.1643,-.0903;-.2031,-2.4895,-.1158;.6172,.6251,-.3885;1.094,.7988,.5806;1.2231,-.0719,-.9625;.5821,1.5676,-.9363;-3.3817,4.36,-.038;-3.8783,4.681,.8824;-2.423,4.8781,-.1034;-4.0033,4.6909,-.8752;.8054,-2.7952,1.1539;-.2575,-3.6201,-1.3164;.0349,-2.6188,2.4755;.2129,-3.4635,3.1077;.3688,-1.7289,2.9669;-1.0124,-2.5413,2.2702;1.3317,-4.2391,1.0553;1.9331,-4.3403,.1761;1.9221,-4.4633,1.919;.5055,-4.917,1.0023;1.991,-1.813,1.1158;1.9184,-1.2002,.2417;1.9694,-1.194,1.9882;2.9087,-2.3625,1.0909;.8871,-4.6317,-1.1212;1.8002,-4.1056,-.9356;.6649,-5.2654,-.2882;.9916,-5.2268,-2.0043;-1.6085,-4.3576,-1.266;-2.2557,-3.9685,-2.0241;-1.4509,-5.4026,-1.4336;-2.0576,-4.2141,-.3055;-.1021,-2.9262,-2.6824;-1.0654,-2.6362,-3.0468;.5142,-2.0583,-2.5734;.353,-3.602,-3.376; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_indole.log nprocshared=128 mem=30GB chk=tbu_indole.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 tbu_indole 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 23 23 23 24 24 24 25 25 25 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 16 17 18 20 21 22 25 29 33 37 41 45 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 1.3835 1.3995 1.5505 1.4207 1.0795 1.4044 1.4117 1.3669 1.3816 1.0847 1.4178 1.5067 1.3759 1.0856 1.4056 1.0848 1.4477 1.65 1.65 1.0939 1.0875 1.0908 1.094 1.0917 1.094 1.54 1.54 1.54 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 23 12 12 12 16 16 17 5 5 5 20 20 21 14 14 14 25 25 29 14 14 14 37 37 41 23 23 23 26 26 27 23 23 23 30 30 31 23 23 23 34 34 35 24 24 24 38 38 39 24 24 24 42 42 43 24 24 24 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 25 29 33 29 33 33 37 41 45 41 45 45 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 107.2914 124.3944 127.8987 108.6222 125.0203 126.3449 121.6337 130.0014 108.3645 118.5279 121.3417 120.1252 119.9353 120.8964 119.1678 121.7824 118.5445 119.6731 119.0248 120.5969 120.3782 106.2684 134.6341 119.0955 109.4461 127.0481 123.4446 123.8898 119.1418 116.945 111.7015 109.9997 109.3651 109.0598 108.7689 107.8579 110.9293 111.4891 110.8921 108.0392 107.2897 108.0374 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 24 24 24 1 1 1 23 23 23 14 14 14 29 29 29 33 33 33 14 14 14 25 25 25 33 33 33 14 14 14 25 25 25 29 29 29 14 14 14 41 41 41 45 45 45 14 14 14 37 37 37 45 45 45 14 14 14 37 37 37 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 8 13 8 13 3 15 3 15 23 24 23 24 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 25 29 33 25 29 33 37 41 45 37 41 45 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 -0.8757 -179.6502 172.2247 -6.5499 0.607 -176.6032 -172.1763 10.6135 -110.9382 67.248 60.7038 -121.1099 0.8144 -179.7219 179.5685 -0.9679 0.1557 179.3261 179.9271 -0.9025 179.379 -0.1842 -0.4366 -179.9997 -179.8911 -2.5595 -0.0962 177.2354 -0.0904 179.6812 -179.2712 0.5005 0.0588 179.9463 -179.7168 0.1707 -120.2656 0.1904 120.6188 59.5078 179.9638 -59.6078 -0.0861 179.9974 -179.9724 0.1111 -179.2649 0.1458 0.6517 -179.9375 -92.7335 28.5231 146.8062 90.4195 -148.3239 -30.0407 48.6535 168.6535 -71.3465 -129.5694 -9.5694 110.4306 170.5196 -69.4804 50.5196 -11.1693 108.8307 -131.1693 131.7112 -108.2888 11.7112 11.7112 131.7112 -108.2888 -108.2888 11.7112 131.7112 64.5245 -175.4755 -55.4755 -175.4755 -55.4755 64.5245 -55.4755 64.5245 -175.4755 -3.4852 116.5148 -123.4852 -123.4852 -3.4852 116.5148 116.5148 -123.4852 -3.4852 -47.3367 72.6634 -167.3366 -167.3366 -47.3366 72.6634 72.6633 -167.3367 -47.3367 101.3668 -138.6332 -18.6332 -138.6332 -18.6332 101.3668 -18.6332 101.3668 -138.6332 -88.7551 31.2449 151.2449 151.2449 -88.7551 31.2449 31.2449 151.2449 -88.7551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 47 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00171 0.00225 0.00257 0.00280 0.00314 0.00361 0.00429 0.00626 0.00726 0.01524 0.01530 0.01625 0.01872 0.01921 0.01943 0.02040 0.02051 0.02118 0.02171 0.02195 0.02229 0.02258 0.02529 0.03085 0.04259 0.04849 0.04946 0.05139 0.05165 0.05260 0.05271 0.05302 0.05389 0.05515 0.05532 0.05579 0.05583 0.05605 0.05629 0.06112 0.06715 0.06981 0.07114 0.07186 0.07469 0.08000 0.11423 0.13855 0.14189 0.14807 0.15266 0.15501 0.15605 0.15823 0.15916 0.15952 0.15981 0.15989 0.15999 0.16000 0.16000 0.16000 0.16005 0.16007 0.16011 0.16018 0.16031 0.16057 0.16092 0.16125 0.16139 0.16183 0.16271 0.16431 0.16517 0.16688 0.17844 0.18142 0.19059 0.21594 0.22446 0.23236 0.23552 0.24168 0.24634 0.24980 0.25126 0.25693 0.27538 0.27968 0.28243 0.28670 0.29267 0.29924 0.30955 0.31685 0.34229 0.34354 0.34355 0.34372 0.34615 0.34791 0.35147 0.35332 0.35415 0.35452 0.36157 0.36188 0.36743 0.37021 0.37123 0.37148 0.37215 0.37232 0.37237 0.37249 0.37258 0.37280 0.37305 0.37328 0.37338 0.37412 0.37602 0.38353 0.38640 0.39521 0.39884 0.40335 0.42149 0.42417 0.44282 0.45309 0.46400 0.47734 0.48812 0.49846 0.52100 -3.76630004e-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 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 D117 D118 D119 D120 D121 D122 2.59467 2.61758 2.99024 2.71061 2.04022 2.64094 2.66298 2.59762 2.61965 2.05123 2.66786 2.84925 2.61158 2.05207 2.64764 2.05045 2.73040 3.02151 3.02150 2.06553 2.06244 2.06791 2.06766 2.06369 2.06748 2.90923 2.93238 2.90693 2.90031 2.92584 2.91897 2.07147 2.06749 2.06479 2.06523 2.07128 2.07044 2.05752 2.07019 2.07168 2.06550 2.06552 2.07202 2.06350 2.07155 2.06855 2.06522 2.07042 2.07158 1.89304 2.27341 2.11215 1.88023 2.19396 2.20856 2.13729 2.26469 1.88117 2.06649 2.11423 2.10246 2.08544 2.11041 2.08733 2.13001 2.06954 2.08362 2.07943 2.10039 2.10336 1.85909 2.35645 2.06758 1.91100 2.19916 2.16861 2.02631 2.02272 2.23011 1.92770 1.91452 1.94250 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0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00009 0.00010 0.00010 0.00015 0.00015 0.00015 0.00016 0.00016 0.00016 0.00005 0.00005 0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 2.59467 2.61757 2.99024 2.71061 2.04023 2.64094 2.66298 2.59762 2.61965 2.05123 2.66786 2.84925 2.61158 2.05207 2.64765 2.05045 2.73041 3.02154 3.02151 2.06553 2.06245 2.06791 2.06766 2.06369 2.06748 2.90923 2.93234 2.90691 2.90030 2.92584 2.91895 2.07147 2.06749 2.06478 2.06523 2.07128 2.07044 2.05752 2.07019 2.07168 2.06550 2.06551 2.07202 2.06349 2.07155 2.06855 2.06522 2.07041 2.07158 1.89304 2.27340 2.11215 1.88023 2.19396 2.20857 2.13729 2.26470 1.88116 2.06649 2.11423 2.10246 2.08544 2.11041 2.08733 2.13001 2.06954 2.08362 2.07943 2.10038 2.10336 1.85909 2.35645 2.06757 1.91100 2.19915 2.16863 2.02630 2.02270 2.23013 1.92767 1.91452 1.94251 1.88384 1.90266 1.89132 1.93858 1.94405 1.93877 1.88311 1.87284 1.88364 1.97710 1.78712 2.02728 1.87653 1.88022 1.90808 2.05377 1.85758 1.89479 1.88485 1.88276 1.88416 1.91849 1.94978 1.95419 1.87210 1.88661 1.87960 1.96061 1.90656 1.95012 1.88167 1.88899 1.87263 1.97141 1.94771 1.91149 1.88370 1.87519 1.87022 1.95261 1.96207 1.91329 1.88752 1.87348 1.87100 1.95388 1.90521 1.95305 1.87897 1.89319 1.87652 1.95042 1.94839 1.91734 1.88652 1.88576 1.87262 0.00000 -3.11161 3.03737 -0.07424 -0.01295 -3.05682 -3.06177 0.17755 -1.66019 1.39237 1.36600 -1.86463 0.01242 3.14063 3.12371 -0.03127 0.01659 -3.12779 -3.13517 0.00363 3.11321 -0.01762 -0.02017 3.13218 -3.11183 -0.06588 0.02074 3.06670 -0.00583 3.13428 3.13854 -0.00455 -0.00350 -3.14152 3.13956 0.00154 -2.07963 0.01999 2.12042 1.06047 -3.12309 -1.02266 0.00245 -3.13537 3.14045 0.00262 -3.11924 0.00775 0.01857 -3.13761 -2.31219 -0.23785 1.85505 0.94091 3.01525 -1.17504 -0.22320 1.79212 -2.41345 3.01977 -1.24809 0.82952 2.98900 -1.17850 0.84574 -0.25379 1.86189 -2.39705 2.98895 -1.21811 0.89179 1.02748 3.10360 -1.06969 -1.02721 1.04891 -3.12438 1.12886 -3.06727 -0.99803 -3.06721 -0.98016 1.08908 -1.03069 1.05636 3.12560 -1.10549 1.02058 3.08852 2.93912 -1.21799 0.84994 0.90495 3.03102 -1.18423 -1.10066 1.02720 3.10630 3.08100 -1.07432 1.00478 1.04870 -3.10662 -1.02752 1.02151 3.10008 -1.10811 -3.04126 -0.96269 1.11230 -1.00987 1.06870 -3.13948 -0.98353 1.13165 -3.07640 3.05622 -1.11179 0.96334 1.02346 3.13864 -1.06941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000646 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.732048e-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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 23 23 23 24 24 24 25 25 25 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 16 17 18 20 21 22 25 29 33 37 41 45 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 1.373 1.3852 1.5824 1.4344 1.0796 1.3975 1.4092 1.3746 1.3863 1.0855 1.4118 1.5078 1.382 1.0859 1.4011 1.0851 1.4449 1.5989 1.5989 1.093 1.0914 1.0943 1.0942 1.0921 1.0941 1.5395 1.5517 1.5383 1.5348 1.5483 1.5446 1.0962 1.0941 1.0926 1.0929 1.0961 1.0956 1.0888 1.0955 1.0963 1.093 1.093 1.0965 1.092 1.0962 1.0946 1.0929 1.0956 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 23 12 12 12 16 16 17 5 5 5 20 20 21 14 14 14 25 25 29 14 14 14 37 37 41 23 23 23 26 26 27 23 23 23 30 30 31 23 23 23 34 34 35 24 24 24 38 38 39 24 24 24 42 42 43 24 24 24 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 25 29 33 29 33 33 37 41 45 41 45 45 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 108.463 130.2566 121.0175 107.7293 125.7049 126.541 122.4575 129.7574 107.7831 118.4011 121.1365 120.4622 119.487 120.9176 119.5953 122.0408 118.5761 119.3828 119.1428 120.3432 120.5137 106.518 135.0146 118.4635 109.4923 126.0028 124.2523 116.0988 115.8933 127.7757 110.4488 109.6938 111.2968 107.9369 109.0138 108.3639 111.0725 111.386 111.0833 107.8941 107.3057 107.9246 113.2786 102.3933 116.1554 107.5172 107.7296 109.3247 117.6723 106.4342 108.5611 107.9942 107.8744 107.9545 109.9215 111.7133 111.9669 107.2642 108.0949 107.6926 112.3343 109.237 111.7337 107.8117 108.2313 107.2944 112.9533 111.5966 109.5201 107.928 107.4405 107.1548 111.8766 112.4183 109.6233 108.1462 107.3426 107.2001 111.9499 109.1612 111.9011 107.6565 108.4717 107.5164 111.7508 111.6344 109.8551 108.0898 108.0464 107.2932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 24 24 24 1 1 1 23 23 23 14 14 14 29 29 29 33 33 33 14 14 14 25 25 25 33 33 33 14 14 14 25 25 25 29 29 29 14 14 14 41 41 41 45 45 45 14 14 14 37 37 37 45 45 45 14 14 14 37 37 37 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 8 13 8 13 3 15 3 15 23 24 23 24 3 7 3 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-56.1597 62.3994 -59.0535 60.5252 179.0843 -63.3373 58.4779 176.9615 168.4014 -69.7834 48.7002 51.8512 173.6664 -67.85 -63.0685 58.8488 177.9726 176.5199 -61.5628 57.561 60.0773 -178.0054 -58.8816 58.5255 177.6187 -63.4926 -174.2527 -55.1595 63.7292 -57.8622 61.231 -179.8803 -56.3516 64.839 -176.2647 175.1108 -63.6987 55.1976 58.6423 179.8328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 48 48 48 1.00e+00 60 F 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 0 241.01029999999986 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0.00465 0.27148 0.47681 0.05330 -0.02096 0.00492 0.00666 0.01024 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 C C C C C C C C H H H N H B C H H H C H H H C C C H H H C H H H C H H H C H H H C H H H C H H H -0.354517 -0.647383 0.192116 -0.814943 0.429260 -0.522024 -0.203932 0.487569 0.160591 0.196491 0.207438 0.519740 0.241130 -0.274601 -0.478664 0.210238 0.181257 0.249204 -0.424501 0.183369 0.173263 0.179690 -0.135496 0.012314 -0.411747 0.184656 0.169994 0.208305 -0.519900 0.199646 0.197830 0.223052 -0.419126 0.141405 0.185568 0.169358 -0.448250 0.171217 0.165193 0.169740 -0.628087 0.173134 0.172189 0.177604 -0.629099 0.222990 0.159160 0.197561 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 70 71 72 73 74 75 76 77 78 79 O O O O O V V V V V -0.372086 -0.359062 -0.348527 -0.288577 -0.268791 0.028322 0.037550 0.045094 0.048002 0.050062 1.456354 1.282405 1.199808 1.336540 1.293909 0.951730 0.181333 0.168225 0.245688 0.153646 7.786298960438D+02 2.5415 -0.3199 -0.4412 2.5993 -128.2696 -118.0971 -129.6712 1.2875 -1.5559 -1.4762 -2.9237 7.2489 -4.3252 1.2875 -1.5559 -1.4762 374.1452 398.5088 28.5675 113.9373 136.6982 18.4103 143.4018 126.5616 12.8286 -0.4108 -3744.6282 -5616.7546 -1385.7010 852.8981 -82.6689 842.8905 -193.6022 -15.8875 -179.8342 -1552.7365 -926.3520 -1173.5946 -65.6938 -9.5157 295.2677 0 -782.3646032 5.799E-9 2.49E-6 -2.1736739,5.3893613,-3.2156874,0.9572445,-1.1567483,-1.0974885 C01 [X(C18H28B1N1)] 0.9999082 -0.125859 -0.1735866 0.000002382 0.000004848 -0.000002080 -0.000000377 0.000001114 0.000001055 -0.000001164 0.000004589 0.000006527 0.000000821 -0.000000263 0.000001338 0.000000643 0.000000921 0.000000156 0.000001336 0.000000144 0.000000418 -0.000000330 0.000001814 -0.000001708 0.000001510 -0.000002064 -0.000001460 0.000000655 0.000000183 -0.000000137 0.000000786 0.000001211 0.000000771 0.000000320 0.000001239 0.000001248 0.000000361 -0.000001822 -0.000002728 0.000001124 -0.000001833 0.000001189 0.000000192 -0.000002237 -0.000000762 0.000000517 -0.000000655 -0.000005098 0.000000080 -0.000001234 -0.000000563 0.000000409 -0.000000244 0.000002262 -0.000000232 -0.000000904 -0.000000088 0.000000975 0.000000534 -0.000000927 0.000002324 0.000000900 0.000000717 0.000001393 0.000000471 -0.000000480 0.000001023 0.000000880 0.000001054 -0.000006127 -0.000012526 0.000005624 0.000001544 0.000003558 -0.000006351 0.000001525 0.000007029 0.000001332 0.000001790 -0.000000640 -0.000000364 -0.000001908 -0.000002918 0.000000334 0.000003570 -0.000001812 -0.000000905 0.000006770 0.000008355 -0.000002120 -0.000002609 0.000001258 0.000004466 -0.000001198 -0.000001440 -0.000000714 0.000001553 -0.000000282 0.000000413 0.000001237 -0.000000073 -0.000001725 -0.000001385 0.000000718 0.000001723 -0.000002866 -0.000002084 -0.000000151 -0.000001188 -0.000001349 -0.000001200 -0.000001775 -0.000003965 0.000002222 -0.000003333 -0.000000250 -0.000000344 -0.000001906 0.000001373 -0.000005316 -0.000000668 0.000000734 0.000000321 -0.000004356 0.000002157 -0.000000390 0.000002110 -0.000000223 0.000000979 -0.000000376 0.000001088 0.000001999 -0.000000937 -0.000000097 0.000001423 0.000000580 -0.000003665 -0.000001659 0.000000150 -0.000001085 -0.000001076 -0.000003166 -0.000001749 0.000000077 -0.000001778 0.000000296 0.000000698 241.01029999999986 AuxInfo=1/0/N:19,25,29,33,37,41,45,15,6,7,4,2,5,8,3,1,23,24,14,12/E:(2,3,4,5,6,7)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:48nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;s23;s25;s25;s25;s23;s29;s29;s29;s23;s33;s33;s33;s24;s37;s37;s37;s24;s41;s41;s41;s24;s45;s45;s45;/rC:-1.1489,-1.392,-.1295;-2.5,-1.4851,.0968;-1.9412,.7171,-.0784;-2.0906,2.1056,-.1339;-3.3549,2.6408,.0575;-4.4467,1.7774,.2935;-4.2992,.404,.3371;-3.0277,-.1521,.1443;-1.2405,2.7546,-.3193;-5.4305,2.2126,.4414;-5.1585,-.2342,.5149;-.8114,-.052,-.2253;-3.0529,-2.4009,.2422;-.0362,-2.5168,-.1526;.4929,.4737,-.557;.7763,1.2627,.1444;1.238,-.3208,-.4882;.5119,.8771,-1.574;-3.5792,4.1313,.0188;-3.9701,4.4953,.9737;-2.6515,4.6683,-.1905;-4.3055,4.4001,-.754;.7688,-2.738,1.2111;.0585,-3.3778,-1.4965;.5472,-1.6124,2.2378;.9927,-1.8914,3.1998;1.0181,-.6771,1.921;-.5142,-1.4112,2.401;.1136,-4.0245,1.7797;.2894,-4.8959,1.144;.5372,-4.2392,2.7676;-.9681,-3.9064,1.9079;2.2855,-2.9564,1.0754;2.5365,-3.8624,.5262;2.7711,-2.1123,.5736;2.7339,-3.0414,2.0722;1.2477,-4.3364,-1.6466;2.2015,-3.8028,-1.6622;1.2869,-5.0804,-.8468;1.1632,-4.8825,-2.5936;-1.2424,-4.2138,-1.5738;-2.1336,-3.5828,-1.5748;-1.2436,-4.7923,-2.5049;-1.3212,-4.924,-.7445;.0748,-2.4101,-2.7003;-.7976,-1.7518,-2.7026;.9737,-1.7837,-2.7029;.0723,-2.9803,-3.6365; Gaussian 16 GINC-IRENE5428 PENASFRA tbu_indole ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 241.01029999999986 AuxInfo=1/0/N:19,25,29,33,37,41,45,15,6,7,4,2,5,8,3,1,23,24,14,12/E:(2,3,4,5,6,7)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:48nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;s23;s25;s25;s25;s23;s29;s29;s29;s23;s33;s33;s33;s24;s37;s37;s37;s24;s41;s41;s41;s24;s45;s45;s45;/rC:-1.1489,-1.392,-.1295;-2.5,-1.4851,.0968;-1.9412,.7171,-.0784;-2.0906,2.1056,-.1339;-3.3549,2.6408,.0575;-4.4467,1.7774,.2935;-4.2992,.404,.3371;-3.0277,-.1521,.1443;-1.2405,2.7546,-.3193;-5.4305,2.2126,.4414;-5.1585,-.2342,.5149;-.8114,-.052,-.2253;-3.0529,-2.4009,.2422;-.0362,-2.5168,-.1526;.4929,.4737,-.557;.7763,1.2627,.1444;1.238,-.3208,-.4882;.5119,.8771,-1.574;-3.5792,4.1313,.0188;-3.9701,4.4953,.9737;-2.6515,4.6683,-.1905;-4.3055,4.4001,-.754;.7688,-2.738,1.2111;.0585,-3.3778,-1.4965;.5472,-1.6124,2.2378;.9927,-1.8914,3.1998;1.0181,-.6771,1.921;-.5142,-1.4112,2.401;.1136,-4.0245,1.7797;.2894,-4.8959,1.144;.5372,-4.2392,2.7676;-.9681,-3.9064,1.9079;2.2855,-2.9564,1.0754;2.5365,-3.8624,.5262;2.7711,-2.1123,.5736;2.7339,-3.0414,2.0722;1.2477,-4.3364,-1.6466;2.2015,-3.8028,-1.6622;1.2869,-5.0804,-.8468;1.1632,-4.8825,-2.5936;-1.2424,-4.2138,-1.5738;-2.1336,-3.5828,-1.5748;-1.2436,-4.7923,-2.5049;-1.3212,-4.924,-.7445;.0748,-2.4101,-2.7003;-.7976,-1.7518,-2.7026;.9737,-1.7837,-2.7029;.0723,-2.9803,-3.6365; tbu_indole Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 23 23 23 24 24 24 25 25 25 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 16 17 18 20 21 22 25 29 33 37 41 45 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 1.373 1.3852 1.5824 1.4344 1.0796 1.3975 1.4092 1.3746 1.3863 1.0855 1.4118 1.5078 1.382 1.0859 1.4011 1.0851 1.4449 1.5989 1.5989 1.093 1.0914 1.0943 1.0942 1.0921 1.0941 1.5395 1.5517 1.5383 1.5348 1.5483 1.5446 1.0962 1.0941 1.0926 1.0929 1.0961 1.0956 1.0888 1.0955 1.0963 1.093 1.093 1.0965 1.092 1.0962 1.0946 1.0929 1.0956 1.0962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 23 12 12 12 16 16 17 5 5 5 20 20 21 14 14 14 25 25 29 14 14 14 37 37 41 23 23 23 26 26 27 23 23 23 30 30 31 23 23 23 34 34 35 24 24 24 38 38 39 24 24 24 42 42 43 24 24 24 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 25 29 33 29 33 33 37 41 45 41 45 45 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 108.463 130.2566 121.0175 107.7293 125.7049 126.541 122.4575 129.7574 107.7831 118.4011 121.1365 120.4622 119.487 120.9176 119.5953 122.0408 118.5761 119.3828 119.1428 120.3432 120.5137 106.518 135.0146 118.4635 109.4923 126.0028 124.2523 116.0988 115.8933 127.7757 110.4488 109.6938 111.2968 107.9369 109.0138 108.3639 111.0725 111.386 111.0833 107.8941 107.3057 107.9246 113.2786 102.3933 116.1554 107.5172 107.7296 109.3247 117.6723 106.4342 108.5611 107.9942 107.8744 107.9545 109.9215 111.7133 111.9669 107.2642 108.0949 107.6926 112.3343 109.237 111.7337 107.8117 108.2313 107.2944 112.9533 111.5966 109.5201 107.928 107.4405 107.1548 111.8766 112.4183 109.6233 108.1462 107.3426 107.2001 111.9499 109.1612 111.9011 107.6565 108.4717 107.5164 111.7508 111.6344 109.8551 108.0898 108.0464 107.2932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D117 D118 D119 D120 D121 D122 12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 24 24 24 1 1 1 23 23 23 14 14 14 29 29 29 33 33 33 14 14 14 25 25 25 33 33 33 14 14 14 25 25 25 29 29 29 14 14 14 41 41 41 45 45 45 14 14 14 37 37 37 45 45 45 14 14 14 37 37 37 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 8 13 8 13 3 15 3 15 23 24 23 24 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 25 29 33 25 29 33 37 41 45 37 41 45 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 -0.0014 -178.2821 174.0277 -4.253 -0.743 -175.1448 -175.428 10.1702 -95.127 79.7724 78.2618 -106.8388 0.7149 179.9473 178.9772 -1.7904 0.9499 -179.2113 -179.6285 0.2104 178.3733 -1.0094 -1.1597 179.4575 -178.2958 -3.7746 1.1917 175.7129 -0.3334 179.581 179.8266 -0.259 -0.2002 -179.9957 179.8842 0.0888 -119.1606 1.1391 121.4849 60.7538 -178.9465 -58.6008 0.1399 -179.6431 179.9337 0.1508 -178.7182 0.4447 1.0644 -179.7727 -132.4597 -13.6068 106.3058 53.9281 172.7809 -67.3064 -12.7808 102.6881 -138.2744 173.0268 -71.5043 47.5332 171.2545 -67.5236 48.4572 -14.5428 106.6791 -137.3402 171.2516 -69.7951 51.0923 58.8687 177.8221 -61.2905 -58.8561 60.0973 -179.0154 64.6799 -175.7414 -57.1823 -175.7384 -56.1597 62.3994 -59.0535 60.5252 179.0843 -63.3373 58.4779 176.9615 168.4014 -69.7834 48.7002 51.8512 173.6664 -67.85 -63.0685 58.8488 177.9726 176.5199 -61.5628 57.561 60.0773 -178.0054 -58.8816 58.5255 177.6187 -63.4926 -174.2527 -55.1595 63.7292 -57.8622 61.231 -179.8803 -56.3516 64.839 -176.2647 175.1108 -63.6987 55.1976 58.6423 179.8328 -61.2709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00145 0.00179 0.00234 0.00259 0.00294 0.00356 0.00411 0.00460 0.00508 0.00904 0.01014 0.01328 0.01490 0.01556 0.01750 0.01834 0.01924 0.01954 0.02097 0.02262 0.02570 0.02983 0.03232 0.03664 0.03898 0.04194 0.04449 0.04491 0.04544 0.04547 0.04577 0.04608 0.04618 0.04651 0.04673 0.04708 0.04794 0.04811 0.05167 0.05510 0.05677 0.05824 0.05856 0.05933 0.06193 0.06741 0.09600 0.10152 0.11149 0.11271 0.11590 0.11600 0.11675 0.11710 0.11919 0.12107 0.12177 0.12272 0.12354 0.12574 0.12937 0.13166 0.13375 0.14012 0.14129 0.14411 0.14450 0.14506 0.14610 0.14637 0.14775 0.15532 0.15683 0.16661 0.16802 0.17045 0.17189 0.17386 0.17474 0.17690 0.18153 0.18662 0.19381 0.19691 0.20111 0.21071 0.22618 0.23625 0.26649 0.26902 0.27322 0.27776 0.28003 0.28503 0.29823 0.31066 0.31889 0.32394 0.32969 0.33021 0.33032 0.33085 0.33191 0.33271 0.33366 0.33433 0.33460 0.33551 0.33571 0.33739 0.33855 0.33929 0.33933 0.33975 0.34064 0.34114 0.34366 0.34436 0.34529 0.34579 0.34655 0.34831 0.35571 0.35887 0.35997 0.36454 0.36734 0.37133 0.39191 0.40357 0.40767 0.42097 0.43962 0.48158 0.49574 0.50437 0.52121 Angle between quadratic step and forces= 81.57 degrees. 1 2 0.00042899 0.00000026 0.00000025 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 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 D117 D118 D119 D120 D121 D122 2.59467 2.61758 2.99024 2.71061 2.04022 2.64094 2.66298 2.59762 2.61965 2.05123 2.66786 2.84925 2.61158 2.05207 2.64764 2.05045 2.73040 3.02151 3.02150 2.06553 2.06244 2.06791 2.06766 2.06369 2.06748 2.90923 2.93238 2.90693 2.90031 2.92584 2.91897 2.07147 2.06749 2.06479 2.06523 2.07128 2.07044 2.05752 2.07019 2.07168 2.06550 2.06552 2.07202 2.06350 2.07155 2.06855 2.06522 2.07042 2.07158 1.89304 2.27341 2.11215 1.88023 2.19396 2.20856 2.13729 2.26469 1.88117 2.06649 2.11423 2.10246 2.08544 2.11041 2.08733 2.13001 2.06954 2.08362 2.07943 2.10039 2.10336 1.85909 2.35645 2.06758 1.91100 2.19916 2.16861 2.02631 2.02272 2.23011 1.92770 1.91452 1.94250 1.88385 1.90265 1.89131 1.93858 1.94405 1.93877 1.88311 1.87284 1.88364 1.97708 1.78710 2.02729 1.87653 1.88024 1.90808 2.05377 1.85763 1.89475 1.88485 1.88276 1.88416 1.91849 1.94976 1.95419 1.87211 1.88661 1.87959 1.96060 1.90655 1.95012 1.88167 1.88899 1.87264 1.97141 1.94773 1.91149 1.88370 1.87519 1.87020 1.95262 1.96207 1.91329 1.88751 1.87348 1.87100 1.95389 1.90522 1.95304 1.87896 1.89319 1.87652 1.95042 1.94839 1.91733 1.88652 1.88576 1.87262 -0.00002 -3.11161 3.03736 -0.07423 -0.01297 -3.05685 -3.06180 0.17750 -1.66028 1.39229 1.36593 -1.86469 0.01248 3.14067 3.12374 -0.03125 0.01658 -3.12783 -3.13511 0.00367 3.11320 -0.01762 -0.02024 3.13212 -3.11185 -0.06588 0.02080 3.06677 -0.00582 3.13428 3.13857 -0.00452 -0.00349 -3.14152 3.13957 0.00155 -2.07974 0.01988 2.12031 1.06035 -3.12321 -1.02278 0.00244 -3.13536 3.14044 0.00263 -3.11922 0.00776 0.01858 -3.13763 -2.31186 -0.23748 1.85539 0.94122 3.01560 -1.17472 -0.22307 1.79225 -2.41334 3.01989 -1.24799 0.82961 2.98896 -1.17851 0.84574 -0.25382 1.86190 -2.39704 2.98890 -1.21815 0.89173 1.02745 3.10358 -1.06972 -1.02723 1.04889 -3.12441 1.12888 -3.06727 -0.99802 -3.06721 -0.98017 1.08907 -1.03068 1.05636 3.12561 -1.10544 1.02063 3.08856 2.93916 -1.21795 0.84998 0.90497 3.03105 -1.18421 -1.10075 1.02710 3.10621 3.08085 -1.07447 1.00463 1.04855 -3.10678 -1.02768 1.02146 3.10003 -1.10816 -3.04128 -0.96271 1.11228 -1.00989 1.06868 -3.13950 -0.98352 1.13165 -3.07640 3.05626 -1.11175 0.96338 1.02350 3.13868 -1.06938 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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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-0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00009 0.00008 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00007 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00013 0.00007 0.00019 0.00021 0.00015 0.00015 0.00009 -0.00003 -0.00008 -0.00005 -0.00009 0.00001 0.00003 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0.84994 0.90492 3.03100 -1.18424 -1.10065 1.02721 3.10631 3.08103 -1.07429 1.00481 1.04873 -3.10660 -1.02749 1.02160 3.10018 -1.10801 -3.04118 -0.96261 1.11239 -1.00978 1.06880 -3.13939 -0.98349 1.13169 -3.07635 3.05626 -1.11175 0.96339 1.02350 3.13867 -1.06937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002631 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.582563e-09 0.000000 1.373039 0.000000 2.253641 2.278746 0.000000 3.622135 3.621236 1.397528 0.000000 4.600589 4.213724 2.391182 1.386259 0.000000 4.593406 3.804203 2.745900 2.416911 1.411770 0.000000 3.656150 2.619797 2.414701 2.827521 2.443999 1.381987 0.000000 2.267644 1.434392 1.409187 2.460228 2.813398 2.399743 1.401073 0.000000 4.151967 4.442295 2.167973 1.085466 2.150735 3.407317 3.912972 3.443541 0.000000 5.625926 4.730660 3.831710 3.390807 2.153808 1.085908 2.135816 3.384292 4.292856 0.000000 4.222813 2.967641 3.407054 3.912453 3.424593 2.145295 1.085053 2.164285 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9.708370 2.192474 3.639328 2.822247 3.179379 2.635966 3.824183 3.489079 3.772633 3.785193 4.356635 1.095496 1.766326 0.000000 4.758594 5.806762 6.372466 7.391471 8.568619 8.828682 8.021585 6.727651 7.423539 9.844909 8.520302 5.175341 6.103014 3.591395 4.928571 5.106268 4.024319 5.795420 9.773414 10.146551 9.672758 10.626248 2.166822 4.472860 2.617430 2.371901 2.925208 3.649134 2.813918 3.205679 2.596905 3.805246 1.096285 1.761481 1.763638 0.000000 4.088380 5.021436 6.177902 7.411558 8.530524 8.577217 7.561372 6.244587 7.631170 9.583698 7.908167 4.961451 5.080278 2.681675 4.989390 5.897410 4.179392 5.265645 9.888090 10.587250 9.920091 10.390460 3.309189 1.534779 4.795748 5.434194 5.115741 5.295668 3.622611 3.003194 4.472062 4.210580 3.223482 2.570416 3.492316 4.208925 0.000000 4.403000 5.529013 6.332450 7.460976 8.680515 8.897277 7.997059 6.628396 7.526601 9.942694 8.464254 5.021024 5.762037 2.989980 4.735949 5.563628 3.798829 4.976310 9.959501 10.672135 9.873017 10.509688 3.382653 2.190974 4.769108 5.362242 4.899963 5.440999 4.031827 3.567389 4.752218 4.775200 2.866739 2.214768 2.860212 3.848228 1.093017 0.000000 4.477926 5.306362 6.679991 7.972035 9.054368 9.011310 7.917359 6.624668 8.249398 9.998526 8.178187 5.483939 5.215355 2.967217 5.618022 6.440297 4.773350 6.051508 10.453865 11.074454 10.534617 11.007436 3.160732 2.197673 4.699840 5.160528 5.207851 5.220638 3.064356 2.234410 3.785960 3.748559 3.033715 2.220432 3.609632 3.843378 1.093024 1.770183 0.000000 4.858147 5.674510 6.878943 8.091403 9.167488 9.173936 8.147030 6.887448 8.323205 10.150307 8.439978 5.730795 5.654741 3.604697 5.769441 6.738693 5.024760 5.885320 10.514952 11.270306 10.561485 10.929721 4.385256 2.165198 5.866473 6.522218 6.171571 6.309505 4.578648 3.838455 5.435818 5.075298 4.293181 3.558126 4.504479 5.256078 1.096464 1.763917 1.762308 0.000000 3.171295 3.437778 5.199872 6.536590 7.355940 7.046198 5.858289 4.757784 7.080394 7.930919 5.961155 4.395964 3.140447 2.520805 5.100747 6.084306 4.742013 5.384666 8.811236 9.475119 9.098919 9.179027 3.738779 1.548288 4.949535 5.759848 5.461810 4.917654 3.622220 3.193452 4.692001 3.505932 4.587487 4.337486 5.013495 5.520714 2.494174 3.469446 2.770706 2.697060 0.000000 2.803214 2.707195 4.556961 5.868196 6.549036 6.129689 4.923401 3.940111 6.521998 6.965714 4.972908 4.004466 2.354459 2.749199 4.938579 5.907756 4.815547 5.185497 8.008574 8.667354 8.382426 8.313754 4.110811 2.203064 5.060133 5.952378 5.531429 4.810902 4.061726 3.871308 5.140035 3.686710 5.190755 5.128589 5.552787 6.106212 3.464992 4.341535 3.804266 3.687287 1.091956 0.000000 4.148935 4.391511 6.060440 7.343030 8.140987 7.826413 6.664513 5.633220 7.857015 8.676392 6.724741 5.277681 4.066852 3.488429 5.877130 6.910971 5.497303 6.007534 9.563250 10.285632 9.840827 9.845947 4.698788 2.170960 5.984298 6.779342 6.452802 6.002623 4.559538 3.959210 5.592492 4.509247 5.351950 4.933728 5.725088 6.311532 2.674122 3.682072 3.038996 2.410078 1.096220 1.766409 0.000000 3.589245 3.731438 5.714063 7.097843 7.874384 7.466931 6.198866 5.145199 7.690756 8.320064 6.189102 4.925996 3.215365 2.792147 5.697457 6.592742 5.273045 6.140091 9.363751 9.934355 9.699909 9.790065 3.601561 2.204483 4.832353 5.487096 5.532930 4.783822 3.039657 2.482227 4.032048 2.862776 4.493512 4.198086 5.137068 5.284099 2.785364 3.809010 2.614802 3.097259 1.094627 1.774260 1.766983 0.000000 3.023772 3.912664 4.551706 5.627280 6.699251 6.851400 6.022994 4.776598 5.837182 7.845214 6.516052 3.531517 4.294315 2.552407 3.617284 4.698234 3.257574 3.502128 7.970859 8.805867 7.989666 8.327902 3.986025 1.544650 5.024394 5.993550 5.024882 5.231445 4.762245 4.583099 5.784260 4.956000 4.409279 4.310458 4.251692 5.499652 2.489331 2.745927 3.469186 2.703541 2.501518 2.742121 2.729745 3.477606 0.000000 2.621771 3.287197 3.780159 4.811340 5.783845 5.894711 5.113524 3.954388 5.116956 6.860357 5.627824 3.004380 3.765578 2.769019 3.349840 4.434966 3.330890 3.146288 7.053636 7.912360 7.138944 7.344965 4.329304 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3.078961 2.509106 3.752801 1.096231 1.771540 1.765264 0.000000 0.6561811 0.1947527 0.1863273 1 -782.364603194 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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= 4.13D-14 1.00D-09 XBig12= 1.24D+02 3.77D+00. AX will form 47 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.13D-14 1.00D-09 XBig12= 1.19D+01 3.91D-01. 144 vectors produced by pass 2 Test12= 4.13D-14 1.00D-09 XBig12= 2.75D-01 6.94D-02. 144 vectors produced by pass 3 Test12= 4.13D-14 1.00D-09 XBig12= 2.77D-03 5.51D-03. 144 vectors produced by pass 4 Test12= 4.13D-14 1.00D-09 XBig12= 2.65D-05 4.20D-04. 144 vectors produced by pass 5 Test12= 4.13D-14 1.00D-09 XBig12= 1.87D-07 2.31D-05. 140 vectors produced by pass 6 Test12= 4.13D-14 1.00D-09 XBig12= 1.20D-09 1.77D-06. 42 vectors produced by pass 7 Test12= 4.13D-14 1.00D-09 XBig12= 7.09D-12 1.40D-07. 3 vectors produced by pass 8 Test12= 4.13D-14 1.00D-09 XBig12= 4.52D-14 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1049 with 147 vectors. Isotropic polarizability for W= 0.000000 271.07 Bohr**3. 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10451 0.88450 0.24603 0.20554 0.17670 0.75497 0.54944 0.48627 0.43892 0.47042 0.16049 0.08669 0.37446 -0.05425 0.26594 0.13684 -0.00988 0.00654 0.01327 0.01496 0.02172 0.02045 1.10430 0.88470 0.22727 0.22342 0.19522 0.73858 0.51042 0.50751 0.48187 0.46084 0.16619 0.25107 0.41652 -0.05978 0.32038 0.11878 0.04383 0.00458 0.00932 0.00651 0.01801 0.01785 1.10438 0.88464 0.21312 0.24179 0.18501 0.75443 0.49771 0.53433 0.47124 0.39436 0.08319 0.08426 0.34837 -0.04142 -0.16907 0.07721 0.04791 0.00690 0.01617 0.01654 0.02415 0.03265 1.10434 0.88468 0.23137 0.22904 0.18306 0.74730 0.51969 0.51853 0.46011 0.45021 0.23065 0.20135 0.39090 0.05986 0.24773 0.29301 0.00609 0.00408 0.00691 0.00944 0.01715 0.01946 1.10445 0.88487 0.23504 0.22271 0.17196 0.75601 0.52936 0.52129 0.43857 0.40670 0.20360 0.20757 0.35626 -0.35730 -0.09824 -0.04255 -0.04279 0.00478 0.01258 0.01007 0.02296 0.02285 1.10437 0.88474 0.22539 0.23624 0.17862 0.74945 0.51358 0.52641 0.45140 0.46596 0.25436 0.15014 0.38504 0.36225 0.08635 -0.13169 0.02239 0.00411 0.00456 0.01066 0.01768 0.02001 1.10441 0.88471 0.22867 0.23724 0.17165 0.75340 0.52003 0.53092 0.43604 0.44988 0.21765 0.16537 0.36649 -0.02741 0.06159 -0.01034 0.05375 0.00384 0.00699 0.01037 0.01639 0.02229 1.10434 0.88473 0.23576 0.22711 0.18022 0.75200 0.52636 0.52442 0.46312 0.39594 0.18408 0.20560 0.37210 -0.44107 -0.07650 -0.03777 -0.06417 0.00506 0.01088 0.01357 0.01868 0.02796 0.27171 0.49272 0.06888 -0.01943 0.01050 0.00819 0.00683 0.27277 0.49432 0.04321 -0.03148 0.01249 0.00575 0.00645 0.27205 0.49785 0.03916 -0.04126 0.01086 0.00769 0.00621 1.09526 0.89599 0.24807 0.24882 0.30555 0.84002 0.57577 0.57778 0.67915 0.65755 0.33519 0.33462 0.56460 -0.55010 -0.12465 -0.15806 -0.08460 0.00296 0.00545 0.00699 0.01128 0.01264 0.27138 0.49109 0.04979 -0.07969 0.00686 0.01174 0.00769 1.13299 0.85342 0.12448 0.12689 0.19469 0.66601 0.27379 0.27792 0.39765 0.43537 0.03585 0.02619 0.02698 0.04978 0.16069 0.20659 0.17561 0.02987 0.02208 0.02721 0.01090 0.01961 1.10434 0.88486 0.18944 0.22318 0.22599 0.73637 0.46719 0.52651 0.53446 0.49325 0.18501 0.33458 0.36064 0.17262 -0.04693 -0.01945 0.04274 0.01364 0.01161 0.01230 0.01033 0.01599 0.27199 0.47365 0.02341 -0.00053 0.00400 0.00900 0.00824 0.27268 0.48116 0.01934 0.02316 0.00836 0.00886 0.00518 0.27174 0.47702 -0.00037 -0.01870 0.00316 0.00572 0.01222 1.10425 0.88501 0.21999 0.20784 0.21822 0.73212 0.51905 0.50843 0.51900 0.48695 0.35237 0.21111 0.34830 0.03943 0.05020 -0.02630 0.00373 0.00784 0.00893 0.00876 0.00912 0.01013 0.27010 0.48344 0.04027 0.00018 0.00612 0.00556 0.01096 0.27175 0.48579 0.05682 -0.01028 0.01046 0.00673 0.00547 0.27018 0.48339 0.04208 0.00201 0.00853 0.00513 0.00899 1.10441 0.88506 0.20449 0.19935 0.21955 0.72190 0.50027 0.49087 0.52868 0.51782 0.28427 0.29541 0.32703 -0.25861 -0.02090 -0.02145 0.08949 0.01259 0.01179 0.01396 0.01580 0.01373 1.10440 0.88507 0.19909 0.20590 0.21853 0.72095 0.49234 0.50293 0.52658 0.52382 0.27850 0.28583 0.33005 -0.33922 -0.16950 0.01257 0.14186 0.01289 0.00882 0.01583 0.01243 0.01800 1.10430 0.88487 0.21971 0.21288 0.21009 0.73455 0.51520 0.50528 0.49947 0.48469 0.35388 0.28183 0.31333 0.05653 -0.00223 -0.01028 0.00088 0.01227 0.00708 0.00880 0.01100 0.00761 0.27235 0.47773 0.06022 -0.01668 0.00611 0.00503 0.01058 0.27320 0.48082 0.05904 -0.00533 0.00629 0.01056 0.00542 0.27199 0.47268 0.03741 -0.01294 0.01288 0.00492 0.00475 1.10432 0.88487 0.21720 0.20885 0.21425 0.73337 0.51250 0.49957 0.50649 0.51252 0.33567 0.28221 0.35945 0.03007 0.01224 0.04379 0.01616 0.00972 0.00471 0.01276 0.01417 0.00501 0.27303 0.47360 0.05649 -0.02522 0.00506 0.00966 0.00774 0.27033 0.47564 0.05047 -0.01631 0.00596 0.00480 0.01128 0.27119 0.47715 0.03665 -0.03011 0.01247 0.00465 0.00495 1.10430 0.88491 0.20668 0.21785 0.21810 0.73337 0.49715 0.51131 0.51229 0.48421 0.24217 0.33875 0.35170 0.07888 0.00038 -0.01153 0.00213 0.00726 0.01152 0.00861 0.00971 0.00938 0.27397 0.47487 0.06782 0.01861 0.00498 0.01075 0.00759 0.27229 0.48474 0.05325 -0.01781 0.00610 0.00931 0.00656 0.27173 0.47901 0.06266 -0.00470 0.00567 0.00499 0.01128 1.10430 0.88491 0.21370 0.21277 0.21648 0.73406 0.50639 0.50495 0.50864 0.48005 0.27615 0.30440 0.35310 0.12484 -0.02309 0.00562 -0.00585 0.00891 0.00267 0.01550 0.00883 0.01093 0.27311 0.47931 0.05843 -0.00424 0.01073 0.00654 0.00490 0.27328 0.48086 0.06287 -0.00483 0.00472 0.00848 0.00943 0.27216 0.47823 0.06312 -0.00506 0.00459 0.00660 0.01062 1.10431 0.88489 0.21175 0.21346 0.21615 0.73295 0.50462 0.50571 0.50947 0.50848 0.27439 0.33041 0.36026 0.18982 -0.00004 0.05029 -0.01500 0.00831 0.00330 0.01519 0.00722 0.01214 0.27220 0.46774 0.06070 0.00333 0.00996 0.00800 0.00492 0.27091 0.47738 0.05829 -0.00075 0.00451 0.00692 0.01055 0.27235 0.47848 0.05102 -0.00163 0.00465 0.00807 0.00945 1.10432 0.88488 0.21807 0.21523 0.20788 0.73376 0.51223 0.50954 0.49610 0.50390 0.35172 0.30536 0.30733 0.19105 0.02973 -0.02593 0.03726 0.01460 0.00217 0.01146 0.00322 0.01521 0.27198 0.47010 0.03720 -0.02472 0.01012 0.00770 0.00464 0.27239 0.48420 0.05443 0.00789 0.00996 0.00732 0.00465 0.27148 0.47681 0.05330 -0.02096 0.00492 0.00666 0.01024 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 C C C C C C C C H H H N H B C H H H C H H H C C C H H H C H H H C H H H C H H H C H H H C H H H -0.354517 -0.647383 0.192116 -0.814943 0.429260 -0.522024 -0.203932 0.487569 0.160591 0.196491 0.207438 0.519740 0.241130 -0.274601 -0.478664 0.210238 0.181257 0.249204 -0.424501 0.183369 0.173263 0.179690 -0.135496 0.012314 -0.411747 0.184656 0.169994 0.208305 -0.519900 0.199646 0.197830 0.223052 -0.419126 0.141405 0.185568 0.169358 -0.448250 0.171217 0.165193 0.169740 -0.628087 0.173134 0.172189 0.177604 -0.629099 0.222990 0.159160 0.197561 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 23 24 25 29 33 37 41 45 C C C C C C C C N B C C C C C C C C C C -0.354517 -0.406253 0.192116 -0.654352 0.429260 -0.325533 0.003505 0.487569 0.519740 -0.274601 0.162034 0.111820 -0.135496 0.012314 0.151207 0.100628 0.077205 0.057899 -0.105159 -0.049388 0.00000 287.817 -46.716 314.416 -8.423 3.652 210.971 274.678 -15.046 279.189 -10.665 -1.288 208.089 -7.2413 0.0000 0.0004 0.0004 2.4977 8.3135 28.8751 36.3154 56.6787 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 28.6592 36.3096 56.6771 71.4172 72.4666 97.5315 116.5278 134.6394 158.4349 173.9639 179.1990 200.6221 220.9879 237.4513 241.3255 248.6321 258.8452 269.2185 285.8945 291.7249 313.0857 314.6858 324.7088 351.5141 363.4044 374.6259 385.3933 396.0682 397.7601 408.6904 448.2189 478.2564 495.9087 533.1608 566.3865 585.1188 616.9136 677.6715 695.4424 744.9974 762.4674 766.9445 791.1797 802.8862 834.3889 834.6905 849.1844 873.7297 912.5393 942.3331 950.4321 958.1157 961.5486 965.1214 966.1878 975.9515 977.6776 978.1076 1019.4750 1025.8336 1028.6378 1052.3296 1062.2507 1064.2473 1124.9085 1146.1476 1157.6056 1163.9080 1187.5593 1198.4040 1207.9588 1220.0015 1231.7653 1235.0898 1268.9438 1285.0041 1311.9784 1330.1306 1374.7731 1378.3703 1393.1281 1395.7636 1401.9664 1407.8322 1417.2889 1428.3726 1435.0702 1437.8282 1469.8481 1481.6533 1482.6200 1484.2404 1485.8879 1487.1649 1488.8230 1490.7013 1493.2893 1495.5431 1506.0616 1510.3836 1511.7872 1514.7169 1516.5506 1521.2683 1523.7392 1530.8626 1547.2514 1564.5900 1639.4620 1691.9880 3021.1960 3022.4059 3024.9922 3026.3225 3028.9389 3031.7676 3037.4604 3039.5859 3085.1317 3087.1970 3089.1654 3093.0607 3095.9694 3098.1339 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