Gaussian 16 GINC-IRENE3554 ZOUBRITL Me_tBu-H- DZ ES64L-G16RevC.01 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 216.9888999999999 -1 1 AuxInfo=1/0/N:23,24,25,36,37,38,13,17,1,6,2,5,3,4,22,35,12,11/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4/rA:47nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s12;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;/rC:-.4304,.6703,.6079;.9201,.9893,.7399;1.4589,2.2372,.4021;.5263,3.2078,-.0381;-.8298,2.898,-.1705;-1.3135,1.6292,.1359;-.7833,-.3251,.8615;1.601,.2184,1.0904;-1.5247,3.6538,-.5223;-2.3691,1.405,.0153;.9898,4.5142,-.3919;3.0742,2.5146,.5011;.2576,5.2117,-1.4241;-.7127,5.6245,-1.0859;.863,6.0517,-1.7787;.0697,4.5475,-2.2704;1.242,5.3781,.7468;1.835,6.2427,.4297;.3004,5.749,1.1956;1.8073,4.8386,1.5045;3.1946,3.6016,1.0337;3.7719,1.4505,1.5515;3.8108,.0879,.8925;5.1732,1.9345,1.8585;2.9345,1.4087,2.8123;2.7771,-.2537,.6451;4.4075,.1292,-.0503;4.2778,-.6637,1.5736;5.141,2.9503,2.3206;5.6811,1.2389,2.5692;5.7796,1.9881,.9226;3.3745,.6967,3.5515;2.8876,2.4208,3.2812;1.8949,1.0764,2.5774;3.8902,2.718,-.9186;3.023,2.1961,-2.0446;4.1679,4.1952,-1.1002;5.1856,1.9383,-.8385;2.7999,1.1127,-1.8931;2.0581,2.7563,-2.0836;3.5412,2.3162,-3.0264;4.7859,4.5814,-.2544;4.7212,4.3756,-2.0533;3.211,4.7694,-1.1333;5.7692,2.05,-1.7839;5.8108,2.3095,.0087;4.9768,.8533,-.6784; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_tBu-H-.log NProcShared=64 Mem=60GB Chk=Me_tBu-H-_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=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=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=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=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_tBu-H- DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 35 35 35 36 36 36 37 37 37 38 38 38 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 35 14 15 16 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 1.3938 1.3864 1.0862 1.4006 1.0867 1.4162 1.6419 1.3974 1.4306 1.3921 1.0852 1.0859 1.445 1.4514 1.2165 1.65 1.65 1.1073 1.0945 1.0922 1.0953 1.107 1.0885 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 22 22 22 26 26 27 22 22 22 29 29 30 22 22 22 32 32 33 12 12 12 36 36 37 35 35 35 39 39 40 35 35 35 42 42 43 35 35 35 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 35 22 35 35 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.4155 120.1598 120.4204 123.6277 118.3793 117.9556 115.6097 120.9603 123.424 121.1061 119.3006 119.5649 121.225 119.8478 118.9266 118.9482 120.9496 120.0986 116.9555 113.9422 111.1693 105.9413 110.2045 117.096 104.8141 102.5708 114.7201 113.9407 108.7603 110.3114 107.3101 108.2241 108.1056 109.6855 111.6991 109.9589 108.2597 108.154 108.9995 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.542 110.3677 110.3667 108.4512 108.4449 108.6049 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.5421 110.3677 110.3667 108.4512 108.4449 108.6049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 35 35 35 3 3 3 21 21 21 22 22 22 12 12 12 24 24 24 25 25 25 12 12 12 23 23 23 25 25 25 12 12 12 23 23 23 24 24 24 12 12 12 37 37 37 38 38 38 12 12 12 36 36 36 38 38 38 12 12 12 36 36 36 37 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 35 21 22 35 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 36 37 38 36 37 38 36 37 38 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -0.9361 -178.6616 178.3122 0.5866 -1.2167 179.4756 179.5371 0.2293 2.7519 -176.3863 -179.5135 1.3482 -2.5142 179.4349 176.6004 -1.4505 -135.4218 -22.5628 110.9751 45.5093 158.3683 -68.0938 0.5408 -179.1864 178.5867 -1.1405 148.7778 -79.2257 -29.3036 102.693 1.4013 -179.2849 -178.869 0.4448 75.5812 -164.7741 -46.37 -57.6671 61.9776 -179.6183 164.9706 -74.9951 46.1556 -60.2954 59.7388 -179.1105 72.9379 -167.047 -47.0538 -173.4806 -53.4655 66.5278 -61.7898 58.2254 178.2186 -16.6829 103.3323 -136.6745 -132.1619 -12.1467 107.8465 114.8182 -125.1667 -5.1734 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00339 0.00537 0.00549 0.00593 0.00749 0.00878 0.00944 0.01034 0.01146 0.01580 0.01709 0.01944 0.02103 0.02156 0.02203 0.02216 0.02230 0.02264 0.02583 0.03140 0.03768 0.03838 0.04559 0.04606 0.05141 0.05370 0.05460 0.05469 0.05499 0.05533 0.05545 0.05569 0.05577 0.05608 0.05630 0.05707 0.05771 0.05939 0.06234 0.06410 0.07096 0.07274 0.07332 0.07655 0.07691 0.08176 0.14086 0.15265 0.15451 0.15663 0.15697 0.15878 0.15915 0.15927 0.15948 0.15986 0.15991 0.15995 0.15999 0.15999 0.16000 0.16001 0.16003 0.16008 0.16019 0.16027 0.16032 0.16037 0.16095 0.16108 0.16137 0.16193 0.16223 0.16415 0.16483 0.16799 0.16893 0.18483 0.19719 0.20128 0.21270 0.21316 0.22004 0.22438 0.23393 0.23645 0.24735 0.28159 0.30236 0.30642 0.30948 0.31041 0.31176 0.31322 0.31619 0.31685 0.31770 0.31890 0.31897 0.31900 0.31910 0.31914 0.31928 0.31938 0.31995 0.32025 0.32082 0.32327 0.32533 0.32854 0.32892 0.32986 0.33184 0.33462 0.34201 0.34289 0.34387 0.34575 0.34821 0.35259 0.35295 0.35476 0.36796 0.38318 0.39221 0.39960 0.43936 0.45389 0.46108 0.46394 0.47224 0.48812 0.52842 0.59785 -3.46320898e-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 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 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 2.63509 2.62331 2.05561 2.65611 2.05348 2.68134 3.12459 2.64993 2.70754 2.63044 2.05343 2.05479 2.72601 2.73790 2.32380 3.20553 3.18918 2.09562 2.07258 2.06660 2.07325 2.09397 2.05850 2.91077 2.91313 2.91076 2.07072 2.07035 2.08511 2.07136 2.08586 2.06708 2.08500 2.07344 2.06825 2.90863 2.91168 2.90430 2.06968 2.06983 2.08443 2.07076 2.08559 2.07236 2.08523 2.07214 2.07127 2.08031 2.09848 2.10433 2.17306 2.05315 2.05658 2.00154 2.09553 2.18265 2.11876 2.08940 2.07499 2.12010 2.09004 2.07305 2.07230 2.11333 2.09752 2.04128 1.98800 1.94944 1.90479 1.96898 1.87732 1.81497 1.81419 2.07114 2.00078 1.90081 1.91926 1.86582 1.88585 1.88777 1.91474 1.96120 1.91110 1.88641 1.88379 1.90490 2.04581 1.91508 1.92079 1.85901 1.86809 1.84368 1.96499 1.95047 1.94058 1.87057 1.86425 1.86758 1.93363 1.94509 1.95906 1.88078 1.86918 1.87222 1.94453 1.93793 1.95722 1.87213 1.87988 1.86803 2.02056 1.88734 1.94917 1.86086 1.87611 1.86167 1.95879 1.94154 1.94102 1.87434 1.87116 1.87279 1.93877 1.94437 1.93996 1.89154 1.86832 1.87787 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0.00007 0.00009 0.00008 0.00008 0.00002 0.00003 0.00005 0.00002 0.00003 0.00005 0.00002 0.00004 0.00005 0.00010 0.00010 0.00004 0.00007 0.00007 0.00001 0.00006 0.00006 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00011 0.00015 0.00014 0.00014 0.00018 0.00016 0.00011 0.00015 0.00013 -0.00019 -0.00017 -0.00017 -0.00016 -0.00014 -0.00014 -0.00017 -0.00014 -0.00015 0.00000 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00007 0.00007 0.00007 0.00001 0.00001 0.00000 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 2.63508 2.62332 2.05561 2.65613 2.05348 2.68133 3.12458 2.64993 2.70756 2.63044 2.05344 2.05479 2.72602 2.73790 2.32381 3.20552 3.18917 2.09562 2.07258 2.06660 2.07325 2.09397 2.05851 2.91078 2.91313 2.91075 2.07072 2.07035 2.08511 2.07136 2.08586 2.06708 2.08500 2.07344 2.06825 2.90862 2.91169 2.90431 2.06968 2.06983 2.08444 2.07076 2.08558 2.07235 2.08523 2.07214 2.07127 2.08032 2.09848 2.10432 2.17305 2.05315 2.05659 2.00154 2.09550 2.18269 2.11877 2.08940 2.07498 2.12009 2.09002 2.07307 2.07230 2.11333 2.09753 2.04129 1.98799 1.94946 1.90480 1.96893 1.87735 1.81498 1.81419 2.07114 2.00079 1.90080 1.91926 1.86581 1.88585 1.88777 1.91473 1.96121 1.91110 1.88641 1.88380 1.90489 2.04579 1.91507 1.92079 1.85904 1.86808 1.84369 1.96498 1.95047 1.94059 1.87057 1.86425 1.86758 1.93365 1.94510 1.95906 1.88078 1.86916 1.87222 1.94453 1.93794 1.95720 1.87215 1.87987 1.86802 2.02061 1.88728 1.94915 1.86087 1.87613 1.86166 1.95879 1.94156 1.94102 1.87434 1.87114 1.87278 1.93876 1.94437 1.93995 1.89155 1.86834 1.87788 1.94548 1.93643 1.95573 1.87938 1.86568 1.87731 -0.00656 -3.11717 3.12261 0.01199 -0.01425 3.13510 3.13982 0.00598 0.02248 -3.03429 3.13303 0.07626 -0.01843 3.13271 3.03346 -0.09858 -2.94367 -0.93549 1.38172 0.29211 2.30030 -1.66568 -0.00081 3.13796 3.13131 -0.01310 2.64322 -1.32269 -0.48906 1.82821 0.01785 -3.13143 -3.12095 0.01296 1.31101 -2.88330 -0.81757 -1.02348 1.06539 3.13113 2.92194 -1.26230 0.85756 -1.00096 1.09798 -3.06534 1.51724 -2.64364 -0.62205 -2.70437 -0.58207 1.43952 -0.70091 1.42139 -2.84020 -1.01090 1.07467 3.11775 -3.02940 -0.94383 1.09924 1.24990 -2.94772 -0.90464 -1.02337 1.08300 -3.11457 3.10864 -1.06817 1.01743 1.14280 -3.03401 -0.94841 0.97845 3.07249 -1.11019 -3.07401 -0.97997 1.12053 -1.09143 1.00261 3.10312 -3.01152 -0.92587 1.16301 1.03083 3.11648 -1.07782 -0.94546 1.14019 -3.05411 -1.05205 1.04852 3.13504 3.13119 -1.05143 1.03510 1.14026 -3.04236 -0.95583 0.98042 3.09111 -1.09794 -3.11909 -1.00840 1.08573 -1.11834 0.99235 3.08648 -2.98408 -0.88968 1.20900 1.06482 -3.12397 -1.02529 -0.92558 1.16882 -3.01568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000581 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.890108e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 35 35 35 36 36 36 37 37 37 38 38 38 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 35 14 15 16 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 1.3944 1.3882 1.0878 1.4056 1.0867 1.4189 1.6535 1.4023 1.4328 1.392 1.0866 1.0873 1.4425 1.4488 1.2297 1.6963 1.6876 1.109 1.0968 1.0936 1.0971 1.1081 1.0893 1.5403 1.5416 1.5403 1.0958 1.0956 1.1034 1.0961 1.1038 1.0939 1.1033 1.0972 1.0945 1.5392 1.5408 1.5369 1.0952 1.0953 1.103 1.0958 1.1036 1.0966 1.1035 1.0965 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 22 22 22 26 26 27 22 22 22 29 29 30 22 22 22 32 32 33 12 12 12 36 36 37 35 35 35 39 39 40 35 35 35 42 42 43 35 35 35 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 35 22 35 35 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.1929 120.2341 120.5691 124.5069 117.6369 117.8334 114.68 120.0651 125.0565 121.3957 119.714 118.8881 121.4726 119.7503 118.777 118.7341 121.0851 120.1793 116.957 113.9039 111.6945 109.1364 112.8143 107.5623 103.9902 103.9456 118.6675 114.6365 108.9083 109.9654 106.9035 108.051 108.1613 109.7064 112.3684 109.4978 108.0835 107.9332 109.1428 117.216 109.7261 110.053 106.5135 107.0339 105.6349 112.5856 111.7539 111.187 107.1757 106.8138 107.0042 110.789 111.4453 112.246 107.7609 107.0959 107.27 111.4132 111.0349 112.1404 107.2652 107.7091 107.0303 115.7696 108.1367 111.6794 106.6193 107.4929 106.666 112.2304 111.2423 111.2122 107.3915 107.2097 107.3032 111.0836 111.4041 111.1518 108.3773 107.0469 107.5938 111.4673 110.9491 112.0549 107.6807 106.8956 107.5621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 35 35 35 3 3 3 21 21 21 22 22 22 12 12 12 24 24 24 25 25 25 12 12 12 23 23 23 25 25 25 12 12 12 23 23 23 24 24 24 12 12 12 37 37 37 38 38 38 12 12 12 36 36 36 38 38 38 12 12 12 36 36 36 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 35 21 22 35 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 36 37 38 36 37 38 36 37 38 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -0.3767 -178.5993 178.9108 0.6881 -0.8177 179.6282 179.8973 0.3432 1.2908 -173.8451 179.5102 4.3743 -1.0588 179.4881 173.7979 -5.6552 -168.6567 -53.5959 79.1712 16.7441 131.8049 -95.428 -0.0456 179.7917 179.4119 -0.7508 151.4487 -75.7827 -28.0181 104.7505 1.0238 -179.418 -178.815 0.7432 75.1134 -165.2026 -46.8446 -58.6421 61.0419 179.3998 167.4107 -72.3283 49.1307 -57.3559 62.9051 -175.6359 86.9302 -151.4716 -35.6438 -154.95 -33.3518 82.476 -40.1605 81.4377 -162.7344 -57.9256 61.5685 178.6317 -173.576 -54.0819 62.9812 71.6105 -168.8955 -51.8323 -58.6337 62.0529 -178.451 178.1129 -61.2005 58.2956 65.4797 -173.8336 -54.3376 56.0592 176.0385 -63.6117 -176.1293 -56.15 64.1998 -62.5355 57.4438 177.7936 -172.554 -53.0574 66.6281 59.0543 178.551 -61.7636 -54.1773 65.3194 -174.9952 -60.2671 60.0851 179.6345 179.4131 -60.2346 59.3147 65.3417 -174.3061 -54.7567 56.1738 177.1076 -62.9076 -178.7128 -57.7791 62.2057 -64.08 56.8537 176.8386 -170.9758 -50.9754 69.2705 61.0128 -178.9868 -58.7408 -53.0274 66.973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 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 1 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 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 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 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 47 47 47 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 0 216.9888999999999 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ 1.99654 0.67326 0.75156 0.73208 0.57907 0.48476 0.20484 0.21654 0.45528 0.00306 0.00608 0.00323 0.01135 0.01172 1.99672 0.67537 0.73810 0.74870 0.56625 0.53125 0.20814 0.25515 0.42924 0.00307 0.00501 0.00352 0.01120 0.01335 1.99713 0.67775 0.79451 0.71821 0.49888 0.58654 0.19668 0.10896 0.35910 0.00273 0.00501 0.00507 0.00663 0.01354 1.99667 0.67820 0.74536 0.68969 0.58814 0.45010 0.15090 0.11830 0.41185 0.00413 0.00631 0.00778 0.02015 0.01857 1.99652 0.67203 0.73669 0.74128 0.59076 0.48759 0.20656 0.19915 0.47157 0.00306 0.00502 0.00406 0.00970 0.01206 1.99650 0.67251 0.72456 0.75771 0.58328 0.49756 0.26278 0.18363 0.45266 0.00266 0.00263 0.00737 0.01298 0.00987 0.53562 0.36887 0.00264 0.00653 0.00287 0.53576 0.37979 0.00429 0.00544 0.00284 0.53443 0.37549 0.00382 0.00570 0.00297 0.53560 0.36641 0.00707 0.00196 0.00310 1.99714 0.75533 0.97605 0.74819 0.78904 0.81986 0.59819 0.32023 0.37809 0.01062 0.00512 0.00912 0.00534 0.01004 1.99694 0.50329 0.50319 0.52916 0.51629 0.22040 0.13032 0.09652 0.10538 0.01243 0.00904 0.00915 0.01521 0.00459 1.99636 0.65803 0.69801 0.68302 0.70286 0.54171 0.30017 0.26698 0.30314 0.01143 0.00583 0.00809 0.00848 0.01420 0.52963 0.38960 0.00582 0.00231 0.00264 0.53113 0.34828 0.00369 0.00492 0.00209 0.52923 0.33640 0.00231 0.00227 0.00625 1.99647 0.66030 0.71403 0.72537 0.64141 0.53992 0.31580 0.34108 0.20344 0.01230 0.01486 0.00752 0.00390 0.00864 0.53199 0.35847 0.00380 0.00544 0.00152 0.52951 0.39364 0.00534 0.00230 0.00297 0.52225 0.32289 0.00418 0.00526 0.00235 0.51982 0.75158 0.00104 0.00375 0.00114 1.99752 0.64180 0.65318 0.66539 0.70665 0.59530 0.21178 0.22389 0.30974 0.00688 0.01011 0.00552 0.00988 0.00704 1.99662 0.65419 0.69224 0.70118 0.69233 0.58813 0.33712 0.31049 0.32328 0.00361 0.00859 0.00829 0.00527 0.00760 1.99663 0.65558 0.69989 0.69664 0.68733 0.58139 0.31249 0.32631 0.32501 0.00398 0.01068 0.00602 0.00893 0.00382 1.99662 0.65427 0.70611 0.69126 0.68775 0.58658 0.31964 0.34030 0.30943 0.00780 0.00627 0.00678 0.00627 0.00632 0.52932 0.37755 0.00529 0.00324 0.00302 0.52811 0.37369 0.00463 0.00226 0.00469 0.52815 0.40642 0.00278 0.00309 0.00533 0.52679 0.37902 0.00240 0.00635 0.00258 0.52875 0.41311 0.00265 0.00342 0.00508 0.52773 0.38066 0.00450 0.00241 0.00479 0.52845 0.40958 0.00291 0.00325 0.00501 0.52784 0.37908 0.00256 0.00630 0.00250 0.52620 0.37419 0.00568 0.00322 0.00274 1.99750 0.64372 0.65654 0.64205 0.72941 0.58883 0.21589 0.18992 0.33940 0.00606 0.00534 0.01094 0.01147 0.00609 1.99659 0.65287 0.70060 0.70348 0.68526 0.58537 0.34180 0.31512 0.32061 0.00782 0.00485 0.00701 0.00959 0.00379 1.99662 0.65505 0.69964 0.70227 0.68327 0.58078 0.33532 0.32578 0.30305 0.00937 0.00479 0.00567 0.01068 0.00264 1.99660 0.65445 0.70231 0.69472 0.68854 0.58586 0.30900 0.33950 0.31730 0.00554 0.00886 0.00573 0.00638 0.00701 0.52758 0.38555 0.00282 0.00502 0.00380 0.52535 0.37277 0.00700 0.00223 0.00244 0.52809 0.40893 0.00320 0.00221 0.00578 0.52551 0.37205 0.00246 0.00555 0.00332 0.52925 0.41777 0.00311 0.00223 0.00583 0.52549 0.37698 0.00696 0.00226 0.00238 0.52850 0.40954 0.00274 0.00236 0.00608 0.52681 0.37410 0.00239 0.00536 0.00355 0.52887 0.37981 0.00287 0.00509 0.00359 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 C C C C C C H H H H N B C H H H C H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.129370 -0.185074 0.029257 0.113840 -0.136074 -0.166712 0.083471 0.071882 0.077593 0.085861 -0.422371 0.348108 -0.198302 0.069992 0.109883 0.123544 -0.185051 0.098782 0.066233 0.143079 -0.277336 -0.044680 -0.328928 -0.314686 -0.325421 0.081586 0.086630 0.054231 0.082858 0.046988 0.079917 0.050802 0.081723 0.087967 -0.043172 -0.334740 -0.314947 -0.321793 0.075240 0.090206 0.051788 0.091103 0.041814 0.085938 0.050777 0.087794 0.079770 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 65 66 67 68 69 70 71 72 73 74 O O O O O V V V V V -0.254276 -0.248005 -0.229695 -0.221810 -0.198589 0.144659 0.146523 0.211411 0.227577 0.237206 1.188671 1.276158 1.135256 1.336505 1.449996 1.322138 1.384595 0.927896 0.952687 0.976201 7.016480242308D+02 -13.7078 -10.9101 -0.7696 17.5365 -175.2313 -149.1709 -134.6694 -30.7933 -1.8599 0.3002 -22.2074 3.8529 18.3545 -30.7933 -1.8599 0.3002 -1051.7209 -999.0978 -60.1200 -358.7859 -429.1275 -30.7621 -317.2240 -332.0772 -14.0082 5.0956 -7792.4879 -6959.8977 -1745.8368 -2247.0309 -273.1647 -1960.9463 -27.1624 -240.6408 -44.8951 -2588.9002 -1593.3495 -1465.0899 -9.2094 -35.6052 -658.5802 0 -706.6653085 5.137E-9 1.562E-5 -16.5106557,2.8645584,13.6460973,-22.8940843,-1.3827702,0.223158 C01 [X(C16H29B1N1)] -1.2071845 0.5931699 -0.0308393 0.000002734 -0.000005269 0.000011967 0.000004968 -0.000008735 0.000001904 0.000003728 0.000004579 0.000008809 -0.000008744 -0.000011099 0.000017729 -0.000006651 -0.000007471 0.000027057 -0.000001297 -0.000007432 0.000024951 0.000004153 -0.000006809 0.000009091 0.000008598 -0.000004526 -0.000005598 -0.000007211 -0.000007686 0.000034810 -0.000003502 -0.000010139 0.000029605 -0.000005075 0.000000404 0.000025464 0.000002218 0.000000805 -0.000006183 -0.000017457 -0.000001072 0.000030491 -0.000011068 -0.000006569 0.000039553 -0.000017694 0.000000440 0.000032573 -0.000021016 0.000004209 0.000030145 0.000002284 -0.000010230 0.000019089 -0.000001864 -0.000009029 0.000021778 0.000005078 -0.000016475 0.000030625 0.000008698 -0.000013915 0.000014831 0.000000979 0.000002579 -0.000001926 0.000013557 0.000000525 -0.000013888 0.000012225 -0.000005802 -0.000023770 0.000014045 -0.000004007 -0.000020432 0.000021224 -0.000013130 -0.000006254 0.000012452 -0.000002184 -0.000021821 0.000010323 0.000004684 -0.000030894 0.000022848 -0.000005882 -0.000030668 0.000015168 -0.000003933 -0.000012148 0.000023206 -0.000006566 -0.000025692 0.000009498 0.000003762 -0.000025536 0.000028371 -0.000016968 -0.000014696 0.000018767 -0.000016161 -0.000001955 0.000021392 -0.000015166 -0.000003892 -0.000008753 0.000001427 -0.000013418 -0.000013664 0.000015727 -0.000013063 -0.000021013 0.000020544 -0.000002961 -0.000008993 0.000017061 -0.000019537 -0.000002662 0.000012821 -0.000025506 -0.000009634 0.000010647 -0.000009160 -0.000017872 0.000019691 -0.000021135 -0.000016880 0.000014583 0.000003970 -0.000024707 0.000020583 -0.000002986 -0.000016498 0.000010458 0.000007551 -0.000015057 0.000022292 -0.000022981 -0.000006669 0.000014316 -0.000018233 -0.000002532 0.000014120 -0.000027661 216.9888999999999 AuxInfo=1/0/N:23,24,25,36,37,38,13,17,1,6,2,5,3,4,22,35,12,11/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4/rA:47nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s12;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;/rC:-.4872,.9326,-.2309;.8674,1.1232,.0393;1.4846,2.3795,.1676;.6087,3.487,.028;-.7563,3.3096,-.24;-1.3101,2.0404,-.3814;-.889,-.0731,-.3335;1.4928,.2391,.1293;-1.4036,4.1767,-.3384;-2.3696,1.9274,-.5985;1.1227,4.8188,.1503;3.1261,2.4824,.338;.4351,5.8548,-.581;-.5343,6.1656,-.1411;1.0709,6.7478,-.6147;.2517,5.5279,-1.6083;1.3973,5.219,1.5154;1.9882,6.1434,1.5182;.4712,5.4009,2.096;1.983,4.4452,2.0103;3.4268,3.6308,.6588;3.7158,1.5326,1.6137;4.0475,.0612,1.3014;5.0047,2.162,2.1784;2.7094,1.5305,2.7797;3.1825,-.4938,.9213;4.8423,-.0258,.5523;4.3955,-.4694,2.2041;4.8276,3.1978,2.49;5.3747,1.6048,3.0564;5.8132,2.1815,1.4418;3.126,1.0303,3.6705;2.446,2.5541,3.0744;1.7761,1.0221,2.5182;3.8097,2.2957,-1.1936;3.4643,.9865,-1.9255;3.3066,3.4459,-2.0869;5.3417,2.4099,-1.1493;3.7939,.1019,-1.3701;2.3842,.8918,-2.081;3.9435,.9458,-2.9182;3.5372,4.4204,-1.642;3.7627,3.4051,-3.0911;2.2184,3.4004,-2.2151;5.7734,2.448,-2.1641;5.652,3.3193,-.6211;5.8034,1.557,-.6386; Gaussian 16 GINC-IRENE3554 ZOUBRITL Me_tBu-H- DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 216.9888999999999 AuxInfo=1/0/N:23,24,25,36,37,38,13,17,1,6,2,5,3,4,22,35,12,11/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4/rA:47nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s12;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;/rC:-.4872,.9326,-.2309;.8674,1.1232,.0393;1.4846,2.3795,.1676;.6087,3.487,.028;-.7563,3.3096,-.24;-1.3101,2.0404,-.3814;-.889,-.0731,-.3335;1.4928,.2391,.1293;-1.4036,4.1767,-.3384;-2.3696,1.9274,-.5985;1.1227,4.8188,.1503;3.1261,2.4824,.338;.4351,5.8548,-.581;-.5343,6.1656,-.1411;1.0709,6.7478,-.6147;.2517,5.5279,-1.6083;1.3973,5.219,1.5154;1.9882,6.1434,1.5182;.4712,5.4009,2.096;1.983,4.4452,2.0103;3.4268,3.6308,.6588;3.7158,1.5326,1.6137;4.0475,.0612,1.3014;5.0047,2.162,2.1784;2.7094,1.5305,2.7797;3.1825,-.4938,.9213;4.8423,-.0258,.5523;4.3955,-.4694,2.2041;4.8276,3.1978,2.49;5.3747,1.6048,3.0564;5.8132,2.1815,1.4418;3.126,1.0303,3.6705;2.446,2.5541,3.0744;1.7761,1.0221,2.5182;3.8097,2.2957,-1.1936;3.4643,.9865,-1.9255;3.3066,3.4459,-2.0869;5.3417,2.4099,-1.1493;3.7939,.1019,-1.3701;2.3842,.8918,-2.081;3.9435,.9458,-2.9182;3.5372,4.4204,-1.642;3.7627,3.4051,-3.0911;2.2184,3.4004,-2.2151;5.7734,2.448,-2.1641;5.652,3.3193,-.6211;5.8034,1.557,-.6386; Me_tBu-H- DZ Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 35 35 35 36 36 36 37 37 37 38 38 38 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 35 14 15 16 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 1.3944 1.3882 1.0878 1.4056 1.0867 1.4189 1.6535 1.4023 1.4328 1.392 1.0866 1.0873 1.4425 1.4488 1.2297 1.6963 1.6876 1.109 1.0968 1.0936 1.0971 1.1081 1.0893 1.5403 1.5416 1.5403 1.0958 1.0956 1.1034 1.0961 1.1038 1.0939 1.1033 1.0972 1.0945 1.5392 1.5408 1.5369 1.0952 1.0953 1.103 1.0958 1.1036 1.0966 1.1035 1.0965 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 22 22 22 26 26 27 22 22 22 29 29 30 22 22 22 32 32 33 12 12 12 36 36 37 35 35 35 39 39 40 35 35 35 42 42 43 35 35 35 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 35 22 35 35 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.1929 120.2341 120.5691 124.5069 117.6369 117.8334 114.68 120.0651 125.0565 121.3957 119.714 118.8881 121.4726 119.7503 118.777 118.7341 121.0851 120.1793 116.957 113.9039 111.6945 109.1364 112.8143 107.5623 103.9902 103.9456 118.6675 114.6365 108.9083 109.9654 106.9035 108.051 108.1613 109.7064 112.3684 109.4978 108.0835 107.9332 109.1428 117.216 109.7261 110.053 106.5135 107.0339 105.6349 112.5856 111.7539 111.187 107.1757 106.8138 107.0042 110.789 111.4453 112.246 107.7609 107.0959 107.27 111.4132 111.0349 112.1404 107.2652 107.7091 107.0303 115.7696 108.1367 111.6794 106.6193 107.4929 106.666 112.2304 111.2423 111.2122 107.3915 107.2097 107.3032 111.0836 111.4041 111.1518 108.3773 107.0469 107.5938 111.4673 110.9491 112.0549 107.6807 106.8956 107.5621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 35 35 35 3 3 3 21 21 21 22 22 22 12 12 12 24 24 24 25 25 25 12 12 12 23 23 23 25 25 25 12 12 12 23 23 23 24 24 24 12 12 12 37 37 37 38 38 38 12 12 12 36 36 36 38 38 38 12 12 12 36 36 36 37 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 35 21 22 35 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 36 37 38 36 37 38 36 37 38 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -0.3767 -178.5993 178.9108 0.6881 -0.8177 179.6282 179.8973 0.3432 1.2908 -173.8451 179.5102 4.3743 -1.0588 179.4881 173.7979 -5.6552 -168.6567 -53.5959 79.1712 16.7441 131.8049 -95.428 -0.0456 179.7917 179.4119 -0.7508 151.4487 -75.7827 -28.0181 104.7505 1.0238 -179.418 -178.815 0.7432 75.1134 -165.2026 -46.8446 -58.6421 61.0419 179.3998 167.4107 -72.3283 49.1307 -57.3559 62.9051 -175.6359 86.9302 -151.4716 -35.6438 -154.95 -33.3518 82.476 -40.1605 81.4377 -162.7344 -57.9256 61.5685 178.6317 -173.576 -54.0819 62.9812 71.6105 -168.8955 -51.8323 -58.6337 62.0529 -178.451 178.1129 -61.2005 58.2956 65.4797 -173.8336 -54.3376 56.0592 176.0385 -63.6117 -176.1293 -56.15 64.1998 -62.5355 57.4438 177.7936 -172.554 -53.0574 66.6281 59.0543 178.551 -61.7636 -54.1773 65.3194 -174.9952 -60.2671 60.0851 179.6345 179.4131 -60.2346 59.3147 65.3417 -174.3061 -54.7567 56.1738 177.1076 -62.9076 -178.7128 -57.7791 62.2057 -64.08 56.8537 176.8386 -170.9758 -50.9754 69.2705 61.0128 -178.9868 -58.7408 -53.0274 66.973 -172.781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00197 0.00266 0.00295 0.00358 0.00400 0.00430 0.00516 0.00605 0.00850 0.00928 0.01498 0.01607 0.01690 0.01831 0.01891 0.02185 0.02239 0.02458 0.02633 0.02928 0.03261 0.03444 0.03624 0.04024 0.04133 0.04566 0.04597 0.04616 0.04663 0.04680 0.04692 0.04707 0.04741 0.04781 0.04832 0.04857 0.04883 0.05097 0.05382 0.05603 0.05900 0.06201 0.06324 0.06367 0.06523 0.06763 0.07150 0.11051 0.11535 0.11698 0.11765 0.11801 0.11930 0.12014 0.12163 0.12366 0.12421 0.12796 0.12875 0.13083 0.13551 0.13604 0.13663 0.14000 0.14223 0.14311 0.14517 0.14662 0.15214 0.15450 0.15563 0.15968 0.16270 0.16836 0.16986 0.17076 0.17110 0.17392 0.17563 0.17996 0.18651 0.19236 0.19251 0.19785 0.20119 0.20688 0.21551 0.24035 0.25195 0.26717 0.27294 0.27466 0.27774 0.27951 0.29617 0.30208 0.30359 0.30556 0.31933 0.31948 0.32062 0.32117 0.32205 0.32378 0.32728 0.33278 0.33478 0.33575 0.33669 0.33764 0.34019 0.34090 0.34186 0.34351 0.34381 0.34519 0.34624 0.34750 0.34904 0.35141 0.35673 0.35934 0.36101 0.36185 0.36652 0.37826 0.39163 0.39847 0.40305 0.41189 0.45891 0.47880 0.49719 0.52223 0.59263 Angle between quadratic step and forces= 73.53 degrees. 1 2 0.00013760 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 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 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 2.63509 2.62331 2.05561 2.65611 2.05348 2.68134 3.12459 2.64993 2.70754 2.63044 2.05343 2.05479 2.72601 2.73790 2.32380 3.20553 3.18918 2.09562 2.07258 2.06660 2.07325 2.09397 2.05850 2.91077 2.91313 2.91076 2.07072 2.07035 2.08511 2.07136 2.08586 2.06708 2.08500 2.07344 2.06825 2.90863 2.91168 2.90430 2.06968 2.06983 2.08443 2.07076 2.08559 2.07236 2.08523 2.07214 2.07127 2.08031 2.09848 2.10433 2.17306 2.05315 2.05658 2.00154 2.09553 2.18265 2.11876 2.08940 2.07499 2.12010 2.09004 2.07305 2.07230 2.11333 2.09752 2.04128 1.98800 1.94944 1.90479 1.96898 1.87732 1.81497 1.81419 2.07114 2.00078 1.90081 1.91926 1.86582 1.88585 1.88777 1.91474 1.96120 1.91110 1.88641 1.88379 1.90490 2.04581 1.91508 1.92079 1.85901 1.86809 1.84368 1.96499 1.95047 1.94058 1.87057 1.86425 1.86758 1.93363 1.94509 1.95906 1.88078 1.86918 1.87222 1.94453 1.93793 1.95722 1.87213 1.87988 1.86803 2.02056 1.88734 1.94917 1.86086 1.87611 1.86167 1.95879 1.94154 1.94102 1.87434 1.87116 1.87279 1.93877 1.94437 1.93996 1.89154 1.86832 1.87787 1.94547 1.93643 1.95573 1.87938 1.86568 1.87731 -0.00657 -3.11715 3.12258 0.01201 -0.01427 3.13510 3.13980 0.00599 0.02253 -3.03417 3.13304 0.07635 -0.01848 3.13266 3.03335 -0.09870 -2.94361 -0.93543 1.38180 0.29224 2.30043 -1.66553 -0.00080 3.13796 3.13133 -0.01310 2.64328 -1.32266 -0.48901 1.82824 0.01787 -3.13143 -3.12091 0.01297 1.31098 -2.88333 -0.81759 -1.02350 1.06538 3.13112 2.92187 -1.26237 0.85749 -1.00105 1.09790 -3.06543 1.51722 -2.64368 -0.62210 -2.70439 -0.58210 1.43948 -0.70093 1.42136 -2.84025 -1.01099 1.07457 3.11771 -3.02947 -0.94391 1.09923 1.24984 -2.94778 -0.90464 -1.02335 1.08303 -3.11456 3.10866 -1.06815 1.01745 1.14284 -3.03397 -0.94837 0.97842 3.07245 -1.11023 -3.07404 -0.98000 1.12050 -1.09145 1.00258 3.10308 -3.01164 -0.92603 1.16288 1.03069 3.11630 -1.07798 -0.94557 1.14004 -3.05424 -1.05186 1.04868 3.13521 3.13135 -1.05129 1.03524 1.14043 -3.04222 -0.95569 0.98042 3.09111 -1.09794 -3.11913 -1.00844 1.08570 -1.11841 0.99229 3.08642 -2.98409 -0.88969 1.20900 1.06487 -3.12391 -1.02522 -0.92550 1.16890 -3.01560 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00010 -0.00001 -0.00007 0.00003 0.00003 0.00009 0.00009 -0.00003 -0.00005 -0.00005 -0.00009 -0.00010 -0.00011 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00002 0.00004 0.00006 0.00002 0.00004 0.00006 0.00002 0.00004 0.00007 0.00010 0.00010 0.00006 0.00007 0.00007 0.00003 0.00006 0.00006 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00005 -0.00005 -0.00004 0.00012 0.00013 0.00014 0.00011 0.00012 0.00013 0.00011 0.00011 0.00012 0.00018 0.00022 0.00020 0.00021 0.00026 0.00023 0.00018 0.00022 0.00020 -0.00021 -0.00019 -0.00019 -0.00017 -0.00015 -0.00015 -0.00019 -0.00016 -0.00017 -0.00003 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 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-0.00019 -0.00019 -0.00017 -0.00015 -0.00015 -0.00019 -0.00016 -0.00017 -0.00003 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00007 -0.00008 -0.00008 -0.00012 -0.00013 -0.00013 -0.00015 -0.00015 -0.00016 2.63508 2.62332 2.05561 2.65613 2.05349 2.68133 3.12457 2.64993 2.70756 2.63044 2.05343 2.05479 2.72602 2.73789 2.32382 3.20552 3.18918 2.09562 2.07258 2.06660 2.07325 2.09397 2.05851 2.91078 2.91313 2.91076 2.07072 2.07035 2.08510 2.07136 2.08586 2.06708 2.08499 2.07343 2.06825 2.90862 2.91169 2.90430 2.06968 2.06983 2.08444 2.07077 2.08558 2.07235 2.08523 2.07214 2.07127 2.08031 2.09848 2.10432 2.17305 2.05316 2.05658 2.00154 2.09548 2.18270 2.11876 2.08940 2.07498 2.12009 2.09003 2.07306 2.07230 2.11333 2.09753 2.04128 1.98800 1.94945 1.90481 1.96893 1.87734 1.81498 1.81419 2.07115 2.00079 1.90080 1.91926 1.86581 1.88585 1.88777 1.91473 1.96121 1.91110 1.88641 1.88380 1.90489 2.04579 1.91507 1.92079 1.85904 1.86807 1.84370 1.96497 1.95048 1.94059 1.87057 1.86425 1.86758 1.93365 1.94510 1.95906 1.88077 1.86916 1.87222 1.94452 1.93794 1.95720 1.87216 1.87987 1.86802 2.02060 1.88728 1.94916 1.86087 1.87612 1.86167 1.95879 1.94157 1.94103 1.87434 1.87114 1.87277 1.93876 1.94437 1.93994 1.89155 1.86834 1.87788 1.94548 1.93643 1.95573 1.87937 1.86568 1.87731 -0.00656 -3.11716 3.12260 0.01200 -0.01426 3.13509 3.13981 0.00598 0.02249 -3.03427 3.13303 0.07628 -0.01844 3.13269 3.03343 -0.09862 -2.94365 -0.93547 1.38175 0.29215 2.30032 -1.66564 -0.00080 3.13797 3.13132 -0.01309 2.64325 -1.32267 -0.48904 1.82823 0.01785 -3.13143 -3.12095 0.01296 1.31097 -2.88334 -0.81761 -1.02351 1.06536 3.13109 2.92194 -1.26230 0.85756 -1.00097 1.09798 -3.06535 1.51724 -2.64364 -0.62204 -2.70437 -0.58206 1.43954 -0.70091 1.42140 -2.84018 -1.01089 1.07467 3.11777 -3.02940 -0.94384 1.09926 1.24990 -2.94772 -0.90463 -1.02337 1.08300 -3.11457 3.10864 -1.06818 1.01744 1.14279 -3.03402 -0.94841 0.97854 3.07258 -1.11009 -3.07392 -0.97988 1.12063 -1.09134 1.00269 3.10321 -3.01146 -0.92581 1.16308 1.03090 3.11656 -1.07774 -0.94539 1.14026 -3.05404 -1.05207 1.04850 3.13503 3.13118 -1.05144 1.03509 1.14024 -3.04238 -0.95585 0.98039 3.09108 -1.09797 -3.11913 -1.00844 1.08569 -1.11839 0.99230 3.08644 -2.98416 -0.88977 1.20892 1.06475 -3.12404 -1.02535 -0.92565 1.16875 -3.01575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000604 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.733528e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 35 35 35 36 36 36 37 37 37 38 38 38 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 35 14 15 16 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 1.3944 1.3882 1.0878 1.4056 1.0867 1.4189 1.6535 1.4023 1.4328 1.392 1.0866 1.0873 1.4425 1.4488 1.2297 1.6963 1.6876 1.109 1.0968 1.0936 1.0971 1.1081 1.0893 1.5403 1.5416 1.5403 1.0958 1.0956 1.1034 1.0961 1.1038 1.0939 1.1033 1.0972 1.0945 1.5392 1.5408 1.5369 1.0952 1.0953 1.103 1.0958 1.1036 1.0966 1.1035 1.0965 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 22 22 22 26 26 27 22 22 22 29 29 30 22 22 22 32 32 33 12 12 12 36 36 37 35 35 35 39 39 40 35 35 35 42 42 43 35 35 35 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 35 22 35 35 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.1929 120.2341 120.5691 124.5069 117.6369 117.8334 114.68 120.0651 125.0565 121.3957 119.714 118.8881 121.4726 119.7503 118.777 118.7341 121.0851 120.1793 116.957 113.9039 111.6945 109.1364 112.8143 107.5623 103.9902 103.9456 118.6675 114.6365 108.9083 109.9654 106.9035 108.051 108.1613 109.7064 112.3684 109.4978 108.0835 107.9332 109.1428 117.216 109.7261 110.053 106.5135 107.0339 105.6349 112.5856 111.7539 111.187 107.1757 106.8138 107.0042 110.789 111.4453 112.246 107.7609 107.0959 107.27 111.4132 111.0349 112.1404 107.2652 107.7091 107.0303 115.7696 108.1367 111.6794 106.6193 107.4929 106.666 112.2304 111.2423 111.2122 107.3915 107.2097 107.3032 111.0836 111.4041 111.1518 108.3773 107.0469 107.5938 111.4673 110.9491 112.0549 107.6807 106.8956 107.5621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 35 35 35 3 3 3 21 21 21 22 22 22 12 12 12 24 24 24 25 25 25 12 12 12 23 23 23 25 25 25 12 12 12 23 23 23 24 24 24 12 12 12 37 37 37 38 38 38 12 12 12 36 36 36 38 38 38 12 12 12 36 36 36 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 35 21 22 35 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 36 37 38 36 37 38 36 37 38 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -0.3767 -178.5993 178.9108 0.6881 -0.8177 179.6282 179.8973 0.3432 1.2908 -173.8451 179.5102 4.3743 -1.0588 179.4881 173.7979 -5.6552 -168.6567 -53.5959 79.1712 16.7441 131.8049 -95.428 -0.0456 179.7917 179.4119 -0.7508 151.4487 -75.7827 -28.0181 104.7505 1.0238 -179.418 -178.815 0.7432 75.1134 -165.2026 -46.8446 -58.6421 61.0419 179.3998 167.4107 -72.3283 49.1307 -57.3559 62.9051 -175.6359 86.9302 -151.4716 -35.6438 -154.95 -33.3518 82.476 -40.1605 81.4377 -162.7344 -57.9256 61.5685 178.6317 -173.576 -54.0819 62.9812 71.6105 -168.8955 -51.8323 -58.6337 62.0529 -178.451 178.1129 -61.2005 58.2956 65.4797 -173.8336 -54.3376 56.0592 176.0385 -63.6117 -176.1293 -56.15 64.1998 -62.5355 57.4438 177.7936 -172.554 -53.0574 66.6281 59.0543 178.551 -61.7636 -54.1773 65.3194 -174.9952 -60.2671 60.0851 179.6345 179.4131 -60.2346 59.3147 65.3417 -174.3061 -54.7567 56.1738 177.1076 -62.9076 -178.7128 -57.7791 62.2057 -64.08 56.8537 176.8386 -170.9758 -50.9754 69.2705 61.0128 -178.9868 -58.7408 -53.0274 66.973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.394428 0.000000 2.478033 1.405554 0.000000 2.791624 2.377885 1.418901 0.000000 2.392195 2.737574 2.460231 1.402284 0.000000 1.388198 2.399968 2.868289 2.437654 1.391971 0.000000 1.087780 2.157602 3.449702 3.879158 3.386529 2.155532 0.000000 2.128618 1.086656 2.140714 3.367546 3.823879 3.370699 2.446360 0.000000 3.372844 3.824150 3.439201 2.158568 1.086630 2.138841 4.280863 4.910459 0.000000 2.160583 3.395825 3.955531 3.419780 2.154452 1.087349 2.502840 4.277593 2.461757 0.000000 4.223724 3.706011 2.466061 1.432767 2.441406 3.731051 5.311428 4.594626 2.652008 4.595274 0.000000 3.972611 2.652945 1.653461 2.728065 4.011310 4.515831 4.806507 2.782722 4.883252 5.602424 3.083397 0.000000 5.020149 4.791603 3.706722 2.451046 2.830887 4.199466 6.079021 5.758386 2.501123 4.826076 1.442543 4.411208 0.000000 5.234060 5.236703 4.301883 2.917223 2.866396 4.204450 6.251749 6.269410 2.179527 4.641126 2.155094 5.214752 1.108955 0.000000 6.032624 5.666140 4.457079 3.355571 3.911611 5.280516 7.102483 6.564642 3.579128 5.922308 2.075862 4.829578 1.096761 1.771990 0.000000 4.853919 4.742851 3.819205 2.640126 2.794530 4.013406 5.856405 5.703530 2.485673 4.566680 2.086674 4.617854 1.093598 1.782501 1.773849 0.000000 4.997455 4.385744 3.144338 2.415414 3.371264 4.586057 6.054061 5.170034 3.516863 5.430729 1.448835 3.444331 2.392744 2.715066 2.642275 3.341525 0.000000 6.028251 5.352126 4.030468 3.343684 4.319007 5.596618 7.095883 6.085630 4.338074 6.422226 2.091597 4.011280 2.627141 3.019370 2.399178 3.628939 1.097118 0.000000 5.128288 4.762933 3.724876 2.821121 3.367116 4.539184 6.141439 5.617441 3.307567 5.234108 2.132812 4.319289 2.715433 2.569161 3.085753 3.713008 1.108081 1.784999 0.000000 4.843882 4.020512 2.812636 2.595440 3.722474 4.727348 5.844322 4.633498 4.130055 5.664765 2.083089 2.820586 3.331341 3.731647 3.609012 4.154998 1.089313 1.768116 1.790554 0.000000 4.836522 3.636247 2.362030 2.891429 4.290583 5.103936 5.773217 3.940107 4.962400 6.170947 2.641752 1.229703 3.928547 4.770257 4.109462 4.338154 2.715652 3.020152 3.732864 2.138824 0.000000 4.628991 3.280132 2.790412 3.998512 5.156831 5.431201 5.251051 2.969510 6.083623 6.486994 4.434517 1.696292 5.853321 6.527465 6.257809 6.192209 4.355965 4.924812 5.071883 3.412239 2.323391 0.000000 4.865294 3.582445 3.637110 5.018300 6.000354 5.954285 5.201944 2.816411 7.024373 6.947774 5.702175 2.764036 7.082339 7.767785 7.565934 7.263578 5.802777 6.425086 6.475667 4.897404 3.679800 1.540311 0.000000 6.121867 4.771972 4.059728 5.069968 6.352483 6.815008 6.785341 4.497745 7.173551 7.883272 5.122671 2.649347 6.490946 7.217311 6.656279 6.946872 4.774673 5.038546 5.572218 3.791046 2.637514 1.541564 2.469582 0.000000 4.431629 3.326924 3.007280 3.976475 4.928894 5.138962 5.021129 3.189448 5.800128 6.112719 4.499310 2.653632 5.930083 6.366833 6.436367 6.424446 4.113907 4.836330 4.522885 3.100755 3.069917 1.540307 2.476918 2.455369 0.000000 4.102262 2.958390 3.421453 4.823761 5.597092 5.319995 4.281174 2.004859 6.665782 6.244762 5.749820 3.033361 7.078804 7.700043 7.697972 7.158803 6.014565 6.770138 6.593791 5.197876 4.140174 2.206752 1.095776 3.457437 2.788429 0.000000 5.471294 4.169250 4.148115 5.526052 6.564707 6.556864 5.799514 3.386440 7.580583 7.559740 6.120995 3.046691 7.435634 8.229302 7.840058 7.522241 6.348396 6.865667 7.137060 5.503689 3.922441 2.196299 1.095580 2.730717 3.454354 1.763534 0.000000 5.633453 4.435127 4.553771 5.893089 6.840686 6.748208 5.875600 3.637689 7.853723 7.704918 6.549397 3.715825 7.964770 8.592257 8.431333 8.226364 6.466909 7.070728 7.062043 5.478241 4.487597 2.195113 1.103390 2.701120 2.678478 1.765693 1.767712 0.000000 6.386088 5.098329 4.151951 4.893287 6.216499 6.874335 7.165940 5.044600 6.912751 7.934241 4.672059 2.835186 5.982029 6.669366 6.029473 6.569931 4.098939 4.205130 4.897609 3.142910 2.345885 2.185716 3.443862 1.096116 2.711218 4.335362 3.761199 3.703677 0.000000 6.754334 5.445269 4.906980 5.952246 7.166715 7.529678 7.317205 5.050041 8.005365 8.569544 6.070858 3.635490 7.462813 8.120477 7.645332 7.962143 5.590749 5.868047 6.275128 4.546014 3.694329 2.199772 2.687855 1.103790 2.680737 3.710652 3.035288 2.446990 1.777065 0.000000 6.637226 5.248563 4.516525 5.548833 6.874461 7.354273 7.290697 4.915414 7.696226 8.437103 5.533880 2.920532 6.819708 7.659560 6.897055 7.171533 5.360106 5.507520 6.271238 4.485270 2.899708 2.202203 2.762835 1.093852 3.441979 3.787977 2.570236 3.101337 1.761510 1.769675 0.000000 5.318396 4.277290 4.096905 5.063585 5.963112 6.092389 5.776596 3.979127 6.818249 7.016409 5.545962 3.635179 6.970808 7.368705 7.434849 7.507048 5.017727 5.663147 5.350623 3.965378 3.990502 2.197912 2.720498 2.652711 1.103335 3.143887 3.712683 2.451770 2.997918 2.400887 3.676068 0.000000 4.707196 3.708207 3.066582 3.677802 4.670116 5.129782 5.444036 3.865390 5.394368 6.088690 3.928098 2.820546 5.319769 5.680181 5.752183 5.965376 3.260578 3.938831 3.600157 2.218720 2.820741 2.188532 3.452993 2.739266 1.097217 3.803641 4.331125 3.701317 2.535345 3.078830 3.760574 1.771957 0.000000 3.562060 2.642157 2.730015 3.693231 4.387864 4.355437 4.053932 2.529889 5.312532 5.265014 4.522065 2.951018 5.895675 6.234297 6.564844 6.297194 4.331639 5.222382 4.588622 3.466763 3.603904 2.200252 2.750126 3.440725 1.094471 2.612604 3.789967 3.030573 3.747840 3.685017 4.335971 1.774784 1.762148 0.000000 4.609649 3.398818 2.695562 3.627404 4.773411 5.190150 5.331918 3.368636 5.607904 6.218808 3.923318 1.687639 4.942742 5.912233 5.259039 4.824734 4.658759 5.047459 5.622235 4.268793 2.315295 2.910701 3.357837 3.580012 4.193299 3.556350 3.082813 4.419701 3.926746 4.581468 3.312488 5.072361 4.488041 4.419914 0.000000 4.299929 3.259308 3.200131 4.268876 5.104008 5.127390 4.754883 2.944067 6.032702 6.056452 4.947635 2.734192 5.889375 6.782079 6.374927 5.571854 5.833227 6.374335 6.679709 5.444984 3.697653 3.589882 3.407260 4.538369 4.796367 3.221017 3.010486 4.476671 5.123067 5.371413 4.276030 5.606423 5.337925 4.753747 1.539178 0.000000 4.914750 3.983099 3.088631 3.428286 4.465014 5.118408 5.749868 4.299373 5.077146 6.061351 3.414619 2.615540 4.039332 5.092680 4.250678 3.727691 4.445894 4.691660 5.418320 4.420179 2.754545 4.186016 4.846269 4.767080 5.263973 4.958410 4.623457 5.910029 4.829451 5.841337 4.509304 6.246280 5.308012 5.424456 1.540795 2.469757 0.000000 6.082976 4.804952 4.075825 4.994775 6.230704 6.706205 6.756691 4.600110 7.019905 7.745987 5.029162 2.669542 6.022109 7.046263 6.110936 5.986704 5.527211 5.683423 6.572682 5.040545 2.902897 3.323759 3.632825 3.353906 4.810375 4.169037 3.012850 4.520057 3.758999 4.282238 2.643572 5.481205 5.123057 5.300029 1.536889 2.480566 2.468672 0.000000 4.507313 3.404976 3.589527 4.853752 5.680672 5.548526 4.799491 2.749923 6.684519 6.474274 5.629932 3.005089 6.708218 7.550650 7.221728 6.484185 6.344614 6.935610 7.150776 5.794031 4.087111 3.309959 2.683859 4.278085 4.520877 2.445269 2.193434 3.669270 5.055111 4.934807 4.038497 5.168756 5.252022 4.476310 2.200941 1.095229 3.454488 2.787674 0.000000 3.416116 2.617234 2.842309 3.786206 4.370070 4.225636 3.833939 2.470994 5.308045 5.086158 4.689522 2.988630 5.539026 6.332006 6.178015 5.124867 5.712500 6.378906 6.437318 5.433811 4.011935 3.979194 3.859666 5.159705 4.913249 3.401566 3.717258 4.925456 5.672923 5.987043 5.082450 5.800773 5.417084 4.641062 2.188697 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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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 9.50D+01 3.36D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 6.63D+00 3.50D-01. 141 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 1.08D-01 5.51D-02. 141 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 1.09D-03 3.05D-03. 141 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 6.85D-06 2.38D-04. 141 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 3.02D-08 1.55D-05. 90 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 1.29D-10 8.82D-07. 14 vectors produced by pass 7 Test12= 2.26D-14 1.00D-09 XBig12= 5.07D-13 4.89D-08. 3 vectors produced by pass 8 Test12= 2.26D-14 1.00D-09 XBig12= 2.07D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 953 with 144 vectors. Isotropic polarizability for W= 0.000000 221.81 Bohr**3. 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1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 36 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 37 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 38 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 H 1S 2S 3PX 3PY 3PZ 42 H 1S 2S 3PX 3PY 3PZ 43 H 1S 2S 3PX 3PY 3PZ 44 H 1S 2S 3PX 3PY 3PZ 45 H 1S 2S 3PX 3PY 3PZ 46 H 1S 2S 3PX 3PY 3PZ 47 H 1S 2S 3PX 3PY 3PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ 1.99654 0.67326 0.75156 0.73208 0.57906 0.48476 0.20484 0.21654 0.45528 0.00306 0.00608 0.00323 0.01135 0.01172 1.99672 0.67537 0.73810 0.74870 0.56625 0.53125 0.20814 0.25515 0.42924 0.00307 0.00501 0.00352 0.01120 0.01335 1.99713 0.67775 0.79451 0.71821 0.49888 0.58654 0.19668 0.10896 0.35910 0.00273 0.00501 0.00507 0.00663 0.01354 1.99667 0.67820 0.74536 0.68969 0.58814 0.45010 0.15090 0.11830 0.41185 0.00413 0.00631 0.00778 0.02015 0.01857 1.99652 0.67203 0.73669 0.74128 0.59076 0.48759 0.20656 0.19915 0.47157 0.00306 0.00502 0.00406 0.00970 0.01206 1.99650 0.67251 0.72456 0.75771 0.58328 0.49756 0.26278 0.18363 0.45266 0.00266 0.00263 0.00737 0.01298 0.00987 0.53562 0.36887 0.00264 0.00653 0.00287 0.53576 0.37979 0.00429 0.00544 0.00284 0.53443 0.37549 0.00382 0.00570 0.00297 0.53560 0.36641 0.00707 0.00196 0.00310 1.99714 0.75534 0.97605 0.74819 0.78904 0.81986 0.59819 0.32023 0.37809 0.01062 0.00512 0.00912 0.00534 0.01004 1.99694 0.50329 0.50319 0.52916 0.51629 0.22040 0.13032 0.09652 0.10538 0.01243 0.00904 0.00915 0.01521 0.00459 1.99636 0.65803 0.69801 0.68302 0.70286 0.54171 0.30017 0.26698 0.30314 0.01143 0.00583 0.00809 0.00848 0.01420 0.52963 0.38960 0.00582 0.00231 0.00264 0.53113 0.34828 0.00369 0.00492 0.00209 0.52923 0.33640 0.00231 0.00227 0.00625 1.99647 0.66030 0.71403 0.72537 0.64141 0.53992 0.31580 0.34108 0.20344 0.01230 0.01486 0.00752 0.00390 0.00864 0.53199 0.35847 0.00380 0.00544 0.00152 0.52951 0.39364 0.00534 0.00230 0.00297 0.52225 0.32289 0.00418 0.00526 0.00235 0.51982 0.75158 0.00104 0.00375 0.00114 1.99752 0.64180 0.65318 0.66539 0.70665 0.59530 0.21178 0.22389 0.30974 0.00688 0.01011 0.00552 0.00988 0.00704 1.99662 0.65419 0.69224 0.70118 0.69233 0.58813 0.33712 0.31049 0.32328 0.00361 0.00859 0.00829 0.00527 0.00760 1.99663 0.65558 0.69989 0.69664 0.68733 0.58139 0.31249 0.32631 0.32501 0.00398 0.01068 0.00602 0.00893 0.00382 1.99662 0.65427 0.70611 0.69126 0.68775 0.58658 0.31964 0.34030 0.30943 0.00780 0.00627 0.00678 0.00627 0.00632 0.52932 0.37755 0.00529 0.00324 0.00302 0.52811 0.37369 0.00463 0.00226 0.00469 0.52815 0.40642 0.00278 0.00309 0.00533 0.52679 0.37902 0.00240 0.00635 0.00258 0.52875 0.41311 0.00265 0.00342 0.00508 0.52773 0.38066 0.00450 0.00241 0.00479 0.52845 0.40958 0.00291 0.00325 0.00501 0.52784 0.37908 0.00256 0.00630 0.00250 0.52620 0.37419 0.00568 0.00322 0.00274 1.99750 0.64372 0.65654 0.64205 0.72941 0.58883 0.21589 0.18992 0.33940 0.00606 0.00534 0.01094 0.01147 0.00609 1.99659 0.65286 0.70060 0.70348 0.68526 0.58537 0.34180 0.31512 0.32061 0.00782 0.00485 0.00701 0.00959 0.00379 1.99662 0.65505 0.69964 0.70227 0.68327 0.58078 0.33532 0.32578 0.30305 0.00937 0.00479 0.00567 0.01068 0.00264 1.99660 0.65445 0.70231 0.69472 0.68854 0.58586 0.30900 0.33950 0.31730 0.00554 0.00886 0.00573 0.00638 0.00701 0.52758 0.38555 0.00282 0.00502 0.00380 0.52535 0.37277 0.00700 0.00223 0.00244 0.52809 0.40893 0.00320 0.00221 0.00578 0.52551 0.37205 0.00246 0.00555 0.00332 0.52925 0.41777 0.00311 0.00223 0.00583 0.52549 0.37698 0.00696 0.00226 0.00238 0.52850 0.40954 0.00274 0.00236 0.00608 0.52681 0.37410 0.00239 0.00536 0.00355 0.52887 0.37981 0.00287 0.00509 0.00359 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 C C C C C C H H H H N B C H H H C H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.129370 -0.185074 0.029257 0.113840 -0.136074 -0.166712 0.083471 0.071882 0.077593 0.085860 -0.422372 0.348108 -0.198302 0.069992 0.109883 0.123544 -0.185051 0.098782 0.066233 0.143079 -0.277336 -0.044680 -0.328929 -0.314686 -0.325421 0.081586 0.086630 0.054231 0.082858 0.046988 0.079917 0.050802 0.081723 0.087967 -0.043172 -0.334740 -0.314947 -0.321793 0.075240 0.090206 0.051788 0.091103 0.041814 0.085938 0.050777 0.087794 0.079770 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 22 23 24 25 35 36 37 38 C C C C C C N B C C C C C C C C C C -0.045898 -0.113192 0.029257 0.113840 -0.058481 -0.080852 -0.422372 0.070772 0.105118 0.123043 -0.044680 -0.106482 -0.104923 -0.104929 -0.043172 -0.117505 -0.096092 -0.103452 -1.00000 246.245 -5.808 233.913 11.714 -1.446 185.275 229.237 0.840 231.752 10.651 1.208 177.758 -10.9561 -0.0006 -0.0004 -0.0002 16.2482 26.0569 61.2061 68.7487 78.5123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.1162 67.6030 78.2731 95.3365 107.3344 133.8481 149.7792 169.7869 209.2175 228.6642 237.0413 244.9672 252.6724 265.8373 278.3629 288.1745 293.3832 307.7161 319.8957 321.5019 325.1708 337.0163 354.0618 362.4827 382.3644 398.5406 409.4648 416.2413 428.9510 465.8578 491.0945 536.0549 546.9650 558.0523 589.6357 637.0088 723.1885 740.0419 756.3063 774.8220 808.9138 814.3024 865.6334 878.6598 901.9925 941.7884 944.6301 948.7482 951.8530 954.9196 958.3392 964.8860 989.9573 1001.2305 1029.0590 1041.8526 1046.4054 1058.7282 1080.5872 1094.2326 1096.7753 1134.1007 1139.9902 1168.0363 1169.5019 1187.2399 1191.5334 1200.8500 1222.2495 1233.1161 1236.8109 1241.7029 1244.5919 1252.4972 1273.5815 1316.9519 1334.9039 1370.0937 1396.4461 1402.6243 1403.2245 1404.0775 1424.5638 1430.6105 1457.6493 1478.4246 1485.2563 1488.6286 1491.1137 1493.4855 1498.1462 1498.9163 1502.0005 1506.0539 1506.8551 1507.6179 1511.8311 1517.1933 1521.7568 1528.0515 1531.4806 1534.5759 1536.3383 1542.5377 1644.8867 1667.0526 2397.5539 2918.2319 2932.5483 2980.6641 2985.8416 2987.3478 2987.4374 2993.8752 2998.3044 3066.7689 3073.7501 3075.4039 3075.7637 3085.1020 3091.0429 3094.9831 3098.4136 3115.2917 3124.9942 3132.2638 3133.2699 3139.5005 3140.1185 3147.3996 3177.2453 3193.8976 3198.7295 3209.4048 3216.2887 3.2639 2.8028 3.3857 2.5959 2.9574 2.3428 3.2750 3.6439 1.6338 1.3830 1.7988 1.8436 1.7183 1.8951 2.0929 2.1988 1.7407 1.7214 1.3085 1.5459 1.1187 1.1920 1.2914 2.2753 2.3973 2.3203 2.2876 2.1317 1.9344 2.5046 3.3620 2.5066 3.2412 3.5306 3.4482 5.5481 3.4743 2.7396 4.5477 1.7259 3.3332 4.0543 2.5020 1.5445 2.3289 1.5480 1.6515 1.4102 1.5490 1.7324 1.2712 1.3300 1.2755 3.1729 1.3460 1.3510 1.3728 1.4133 2.1471 2.2546 1.5005 1.2645 1.5770 1.5055 1.5754 1.3935 1.6553 1.2738 2.5523 2.3510 2.5363 2.5266 2.4682 2.0871 2.9213 1.9812 4.1687 2.7353 1.2522 1.2531 1.2434 1.2465 1.2237 1.2229 1.1618 1.3572 1.3910 1.1647 1.0537 1.0663 1.0658 1.0522 1.0550 1.1299 1.0559 1.1061 1.0558 1.0565 1.0556 1.0615 1.1288 1.5833 1.1091 1.1074 5.7057 5.4653 1.0821 1.0614 1.0609 1.0523 1.0526 1.0532 1.0524 1.0538 1.0537 1.0731 1.0867 1.0816 1.0829 1.0807 1.0806 1.0819 1.0782 1.1019 1.1007 1.0999 1.0967 1.0999 1.0996 1.0966 1.0837 1.0901 1.0928 1.0910 1.0956 0.0072 0.0075 0.0122 0.0139 0.0201 0.0247 0.0433 0.0619 0.0421 0.0426 0.0595 0.0652 0.0646 0.0789 0.0955 0.1076 0.0883 0.0960 0.0789 0.0941 0.0697 0.0798 0.0954 0.1761 0.2065 0.2171 0.2260 0.2176 0.2097 0.3203 0.4777 0.4244 0.5713 0.6478 0.7063 1.3264 1.0706 0.8840 1.5326 0.6105 1.2850 1.5839 1.1046 0.7026 1.1164 0.8089 0.8683 0.7479 0.8269 0.9308 0.6879 0.7296 0.7365 1.8740 0.8398 0.8640 0.8856 0.9333 1.4771 1.5906 1.0635 0.9582 1.2075 1.2101 1.2695 1.1572 1.3847 1.0822 2.2465 2.1063 2.2859 2.2952 2.2526 1.9290 2.7918 2.0245 4.3767 3.0252 1.4387 1.4526 1.4425 1.4478 1.4632 1.4746 1.4544 1.7477 1.8079 1.5207 1.3804 1.4013 1.4094 1.3928 1.4023 1.5100 1.4125 1.4812 1.4218 1.4328 1.4402 1.4602 1.5599 2.1969 1.5425 1.5525 9.0957 8.9488 3.6647 5.3258 5.3753 5.5085 5.5290 5.5380 5.5341 5.5650 5.5813 5.9465 6.0490 6.0270 6.0360 6.0601 6.0828 6.1057 6.0985 6.3009 6.3334 6.3578 6.3435 6.3871 6.3882 6.4005 6.4456 6.5519 6.5877 6.6210 6.6778 0.0451 0.4993 0.9190 0.0540 0.5609 1.4758 0.6685 0.3319 0.5154 0.5878 0.2788 0.6117 0.3265 0.6022 0.8171 0.5283 1.5844 0.7085 0.1412 0.6121 0.6755 0.0693 0.2056 0.3388 0.5169 0.4339 0.4898 0.0540 0.2042 3.4576 2.3294 0.3997 2.5893 6.4863 5.4932 2.1803 4.6929 13.1792 3.8339 30.1571 1.0549 3.1933 14.2764 10.7849 40.1145 0.9482 0.4901 1.4979 1.5136 0.7753 0.1412 1.8617 1.3559 44.0320 10.4644 1.1724 2.4974 5.4610 32.9178 11.7827 9.7396 18.4030 50.3324 23.5787 48.7915 6.2689 36.6364 6.7203 0.1361 1.0301 1.9819 3.7478 9.5812 20.4744 14.2893 9.4023 25.5699 53.1994 0.2191 2.4614 1.9137 3.7675 11.9021 3.2965 2.4999 6.8599 8.3848 7.2523 2.8369 2.8970 7.3319 3.1332 6.5961 7.0414 11.3661 16.0419 1.3265 2.7184 3.8179 5.2573 12.8894 25.3833 10.3442 11.3509 5.6772 22.9389 253.6675 121.7352 234.7613 37.3382 31.2909 45.4419 162.9691 406.2594 170.4927 69.4795 42.1566 62.9526 101.8855 65.7228 54.2353 92.7977 55.0084 43.8067 29.2894 51.4557 65.7622 62.4488 32.6430 58.6692 2.2546 43.1877 6.0417 79.7571 40.5245 -0.04 0.01 0.09 -0.01 -0.00 -0.03 0.00 -0.00 -0.04 0.00 -0.00 0.02 -0.03 0.01 0.16 -0.05 0.02 0.20 -0.05 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AuxInfo=1/0/N:23,24,25,36,37,38,13,17,1,6,2,5,3,4,22,35,12,11/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4/rA:47nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s12;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;/rC:-.4872,.9326,-.2309;.8674,1.1232,.0393;1.4846,2.3795,.1676;.6087,3.487,.028;-.7563,3.3096,-.24;-1.3101,2.0404,-.3814;-.889,-.0731,-.3335;1.4928,.2391,.1293;-1.4036,4.1767,-.3384;-2.3696,1.9274,-.5985;1.1227,4.8188,.1503;3.1261,2.4824,.338;.4351,5.8548,-.581;-.5343,6.1656,-.1411;1.0709,6.7478,-.6147;.2517,5.5279,-1.6083;1.3973,5.219,1.5154;1.9882,6.1434,1.5182;.4712,5.4009,2.096;1.983,4.4452,2.0103;3.4268,3.6308,.6588;3.7158,1.5326,1.6137;4.0475,.0612,1.3014;5.0047,2.162,2.1784;2.7094,1.5305,2.7797;3.1825,-.4938,.9213;4.8423,-.0258,.5523;4.3955,-.4694,2.2041;4.8276,3.1978,2.49;5.3747,1.6048,3.0564;5.8132,2.1815,1.4418;3.126,1.0303,3.6705;2.446,2.5541,3.0744;1.7761,1.0221,2.5182;3.8097,2.2957,-1.1936;3.4643,.9865,-1.9255;3.3066,3.4459,-2.0869;5.3417,2.4099,-1.1493;3.7939,.1019,-1.3701;2.3842,.8918,-2.081;3.9435,.9458,-2.9182;3.5372,4.4204,-1.642;3.7627,3.4051,-3.0911;2.2184,3.4004,-2.2151;5.7734,2.448,-2.1641;5.652,3.3193,-.6211;5.8034,1.557,-.6386; Gaussian 16 GINC-IRENE3554 ZOUBRITL Me_tBu-H- ES64L-G16RevC.01 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 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 0 216.9888999999999 AuxInfo=1/0/N:23,24,25,36,37,38,13,17,1,6,2,5,3,4,22,35,12,11/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4/rA:47nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s12;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;/rC:-.4872,.9326,-.2309;.8674,1.1232,.0393;1.4846,2.3795,.1676;.6087,3.487,.028;-.7563,3.3096,-.24;-1.3101,2.0404,-.3814;-.889,-.0731,-.3335;1.4928,.2391,.1293;-1.4036,4.1767,-.3384;-2.3696,1.9274,-.5985;1.1227,4.8188,.1503;3.1261,2.4824,.338;.4351,5.8548,-.581;-.5343,6.1656,-.1411;1.0709,6.7478,-.6147;.2517,5.5279,-1.6083;1.3973,5.219,1.5154;1.9882,6.1434,1.5182;.4712,5.4009,2.096;1.983,4.4452,2.0103;3.4268,3.6308,.6588;3.7158,1.5326,1.6137;4.0475,.0612,1.3014;5.0047,2.162,2.1784;2.7094,1.5305,2.7797;3.1825,-.4938,.9213;4.8423,-.0258,.5523;4.3955,-.4694,2.2041;4.8276,3.1978,2.49;5.3747,1.6048,3.0564;5.8132,2.1815,1.4418;3.126,1.0303,3.6705;2.446,2.5541,3.0744;1.7761,1.0221,2.5182;3.8097,2.2957,-1.1936;3.4643,.9865,-1.9255;3.3066,3.4459,-2.0869;5.3417,2.4099,-1.1493;3.7939,.1019,-1.3701;2.3842,.8918,-2.081;3.9435,.9458,-2.9182;3.5372,4.4204,-1.642;3.7627,3.4051,-3.0911;2.2184,3.4004,-2.2151;5.7734,2.448,-2.1641;5.652,3.3193,-.6211;5.8034,1.557,-.6386; NProcShared=64 Mem=60GB OldChk=Me_tBu-H-_DZ.chk Chk=Me_tBu-H-.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=6,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=6,18=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=2,14=-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=300,8=6,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_tBu-H- Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_tBu-H-.chk" Charge = -1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00278 0.00315 0.00356 0.00398 0.00441 0.00516 0.00605 0.00855 0.00919 0.01508 0.01621 0.01690 0.01870 0.01941 0.02192 0.02239 0.02458 0.02634 0.02935 0.03264 0.03458 0.03766 0.04021 0.04268 0.04567 0.04602 0.04618 0.04663 0.04675 0.04703 0.04737 0.04749 0.04781 0.04829 0.04859 0.04883 0.05178 0.05485 0.05607 0.05950 0.06207 0.06333 0.06395 0.06530 0.06774 0.07202 0.11051 0.11534 0.11697 0.11765 0.11799 0.11927 0.12028 0.12164 0.12364 0.12414 0.12797 0.12881 0.13085 0.13547 0.13577 0.13667 0.14036 0.14215 0.14312 0.14517 0.14664 0.15216 0.15450 0.15545 0.15987 0.16273 0.16789 0.16983 0.17063 0.17116 0.17383 0.17510 0.18088 0.18667 0.19240 0.19284 0.19795 0.20185 0.20665 0.21564 0.24056 0.25245 0.26735 0.27298 0.27477 0.27781 0.27952 0.29689 0.30202 0.30362 0.30554 0.31941 0.31963 0.32065 0.32141 0.32208 0.32379 0.32727 0.33424 0.33478 0.33569 0.33672 0.33764 0.34016 0.34085 0.34190 0.34351 0.34368 0.34519 0.34613 0.34744 0.34852 0.35148 0.35696 0.35930 0.36138 0.36181 0.36675 0.37928 0.39179 0.39842 0.40305 0.41576 0.45925 0.47881 0.49712 0.52150 0.59646 -1.48856222e-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 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 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 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2.06973 2.06440 2.07056 2.09278 2.05510 2.90928 2.91167 2.90893 2.06801 2.06775 2.08332 2.06956 2.08399 2.06453 2.08314 2.07121 2.06634 2.90715 2.90978 2.90297 2.06723 2.06769 2.08269 2.06914 2.08366 2.07030 2.08329 2.07020 2.06859 2.08002 2.09869 2.10438 2.17239 2.05129 2.05901 2.00388 2.09199 2.18303 2.11636 2.09170 2.07506 2.12055 2.09125 2.07138 2.07271 2.11310 2.09735 2.04581 1.99215 1.95169 1.90510 1.97100 1.87619 1.81484 1.81331 2.07081 1.99453 1.89912 1.92169 1.86942 1.88891 1.88684 1.91628 1.95312 1.91485 1.89002 1.88507 1.90309 2.04521 1.91573 1.92154 1.85871 1.86860 1.84254 1.96589 1.95070 1.93427 1.87225 1.86618 1.86951 1.93204 1.93956 1.96040 1.88266 1.87096 1.87473 1.93920 1.93742 1.95845 1.87387 1.88094 1.87018 2.02067 1.88811 1.95068 1.86100 1.87527 1.85972 1.95970 1.94257 1.93442 1.87663 1.87335 1.87326 1.93690 1.93890 1.94249 1.89287 1.87043 1.87961 1.93849 1.93672 1.95685 1.88101 1.86833 1.87896 -0.00573 -3.11287 3.12128 0.01414 -0.01732 3.13184 3.13890 0.00487 0.02745 -3.01968 3.13445 0.08732 -0.02707 3.12664 3.01439 -0.11508 -2.95000 -0.94061 1.37686 0.29640 2.30580 -1.65992 0.00609 -3.13775 3.13567 -0.00816 2.65707 -1.29577 -0.47269 1.85765 0.01715 -3.13194 -3.12223 0.01187 1.30741 -2.88759 -0.82257 -1.04069 1.04750 3.11252 2.88713 -1.29678 0.81802 -1.02239 1.07689 -3.09150 1.51631 -2.64490 -0.62388 -2.70398 -0.58200 1.43901 -0.70190 1.42008 -2.84209 -1.00750 1.07889 3.12098 -3.02543 -0.93904 1.10305 1.25485 -2.94195 -0.89986 -1.02764 1.08174 -3.11751 3.10417 -1.06964 1.01430 1.13955 -3.03426 -0.95032 0.98670 3.07840 -1.10402 -3.06627 -0.97458 1.12619 -1.08375 1.00794 3.10871 -3.01016 -0.92622 1.16590 1.03204 3.11598 -1.07508 -0.94358 1.14036 -3.05070 -1.03982 1.06502 -3.13476 -3.14096 -1.03612 1.04729 1.15387 -3.02447 -0.94106 0.99101 3.09840 -1.09043 -3.10786 -1.00047 1.09389 -1.10893 0.99846 3.09281 -2.98592 -0.89392 1.20785 1.06245 -3.12873 -1.02697 -0.92676 1.16524 -3.01618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000531 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.686677e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 35 35 35 36 36 36 37 37 37 38 38 38 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 35 14 15 16 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 1.3925 1.3866 1.0864 1.4032 1.0849 1.4173 1.6531 1.4011 1.4294 1.3904 1.085 1.0859 1.4419 1.4484 1.2279 1.6943 1.6862 1.1079 1.0953 1.0924 1.0957 1.1075 1.0875 1.5395 1.5408 1.5393 1.0943 1.0942 1.1024 1.0952 1.1028 1.0925 1.1023 1.096 1.0935 1.5384 1.5398 1.5362 1.0939 1.0942 1.1021 1.0949 1.1026 1.0956 1.1024 1.0955 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 22 22 22 26 26 27 22 22 22 29 29 30 22 22 22 32 32 33 12 12 12 36 36 37 35 35 35 39 39 40 35 35 35 42 42 43 35 35 35 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 35 22 35 35 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.1764 120.2462 120.572 124.4687 117.53 117.9732 114.8137 119.8626 125.0776 121.2587 119.8453 118.8924 121.4981 119.8198 118.6819 118.7576 121.0718 120.1692 117.2173 114.1413 111.8241 109.1538 112.9305 107.4981 103.9832 103.8935 118.649 114.2775 108.811 110.1055 107.11 108.227 108.1079 109.795 111.905 109.7132 108.2904 108.0069 109.0382 117.1817 109.7631 110.0969 106.4964 107.0626 105.5699 112.6373 111.767 110.8251 107.2726 106.9244 107.115 110.6979 111.1283 112.3228 107.8688 107.1983 107.4143 111.107 111.0063 112.2111 107.3651 107.7697 107.1532 115.7763 108.1805 111.7653 106.6268 107.4462 106.5539 112.2826 111.3008 110.8335 107.5237 107.3354 107.3295 110.977 111.0901 111.2957 108.4546 107.1678 107.6934 111.0666 110.9659 112.1193 107.7742 107.0475 107.6568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 35 35 35 3 3 3 21 21 21 22 22 22 12 12 12 24 24 24 25 25 25 12 12 12 23 23 23 25 25 25 12 12 12 23 23 23 24 24 24 12 12 12 37 37 37 38 38 38 12 12 12 36 36 36 38 38 38 12 12 12 36 36 36 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 35 21 22 35 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 36 37 38 36 37 38 36 37 38 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -0.3274 -178.3543 178.8367 0.8098 -0.9924 179.4408 179.8463 0.2795 1.5716 -173.0154 179.5904 5.0034 -1.5506 179.1429 172.7122 -6.5943 -169.0236 -53.893 78.8888 16.9823 132.1129 -95.1054 0.3488 -179.779 179.6617 -0.466 152.2347 -74.2445 -27.0882 106.4326 0.982 -179.4472 -178.8916 0.6792 74.9073 -165.4489 -47.1321 -59.6303 60.0135 178.3303 165.4144 -74.3059 46.862 -58.5826 61.6971 -177.135 86.8819 -151.5378 -35.7419 -154.9226 -33.3423 82.4536 -40.2132 81.3672 -162.837 -57.7307 61.8099 178.8126 -173.349 -53.8084 63.1942 71.8932 -168.5661 -51.5635 -58.8775 61.9811 -178.6182 177.8579 -61.2835 58.1172 65.2936 -173.8479 -54.4471 56.5348 176.3798 -63.2551 -175.6841 -55.8391 64.526 -62.0942 57.7508 178.1159 -172.4678 -53.0666 66.8035 59.1337 178.5349 -61.595 -54.0616 65.3396 -174.7903 -59.5813 61.0179 -179.6125 -179.9668 -59.3675 60.002 66.1085 -173.2922 -53.9226 56.7767 177.5223 -62.4811 -178.0711 -57.3254 62.6711 -63.5402 57.2055 177.202 -171.0793 -51.2164 69.2059 60.8745 -179.2626 -58.8403 -53.099 66.7639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 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 1 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 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 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 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 47 47 47 1.00e+00 60 F 0.000000 1.394428 0.000000 2.478033 1.405554 0.000000 2.791624 2.377885 1.418901 0.000000 2.392195 2.737574 2.460231 1.402284 0.000000 1.388198 2.399968 2.868289 2.437654 1.391971 0.000000 1.087780 2.157602 3.449702 3.879158 3.386529 2.155532 0.000000 2.128618 1.086656 2.140714 3.367546 3.823879 3.370699 2.446360 0.000000 3.372844 3.824150 3.439201 2.158568 1.086630 2.138841 4.280863 4.910459 0.000000 2.160583 3.395825 3.955531 3.419780 2.154452 1.087349 2.502840 4.277593 2.461757 0.000000 4.223724 3.706011 2.466061 1.432767 2.441406 3.731051 5.311428 4.594626 2.652008 4.595274 0.000000 3.972611 2.652945 1.653461 2.728065 4.011310 4.515831 4.806507 2.782722 4.883252 5.602424 3.083397 0.000000 5.020149 4.791603 3.706722 2.451046 2.830887 4.199466 6.079021 5.758386 2.501123 4.826076 1.442543 4.411208 0.000000 5.234060 5.236703 4.301883 2.917223 2.866396 4.204450 6.251749 6.269410 2.179527 4.641126 2.155094 5.214752 1.108955 0.000000 6.032624 5.666140 4.457079 3.355571 3.911611 5.280516 7.102483 6.564642 3.579128 5.922308 2.075862 4.829578 1.096761 1.771990 0.000000 4.853919 4.742851 3.819205 2.640126 2.794530 4.013406 5.856405 5.703530 2.485673 4.566680 2.086674 4.617854 1.093598 1.782501 1.773849 0.000000 4.997455 4.385744 3.144338 2.415414 3.371264 4.586057 6.054061 5.170034 3.516863 5.430729 1.448835 3.444331 2.392744 2.715066 2.642275 3.341525 0.000000 6.028251 5.352126 4.030468 3.343684 4.319007 5.596618 7.095883 6.085630 4.338074 6.422226 2.091597 4.011280 2.627141 3.019370 2.399178 3.628939 1.097118 0.000000 5.128288 4.762933 3.724876 2.821121 3.367116 4.539184 6.141439 5.617441 3.307567 5.234108 2.132812 4.319289 2.715433 2.569161 3.085753 3.713008 1.108081 1.784999 0.000000 4.843882 4.020512 2.812636 2.595440 3.722474 4.727348 5.844322 4.633498 4.130055 5.664765 2.083089 2.820586 3.331341 3.731647 3.609012 4.154998 1.089313 1.768116 1.790554 0.000000 4.836522 3.636247 2.362030 2.891429 4.290583 5.103936 5.773217 3.940107 4.962400 6.170947 2.641752 1.229703 3.928547 4.770257 4.109462 4.338154 2.715652 3.020152 3.732864 2.138824 0.000000 4.628991 3.280132 2.790412 3.998512 5.156831 5.431201 5.251051 2.969510 6.083623 6.486994 4.434517 1.696292 5.853321 6.527465 6.257809 6.192209 4.355965 4.924812 5.071883 3.412239 2.323391 0.000000 4.865294 3.582445 3.637110 5.018300 6.000354 5.954285 5.201944 2.816411 7.024373 6.947774 5.702175 2.764036 7.082339 7.767785 7.565934 7.263578 5.802777 6.425086 6.475667 4.897404 3.679800 1.540311 0.000000 6.121867 4.771972 4.059728 5.069968 6.352483 6.815008 6.785341 4.497745 7.173551 7.883272 5.122671 2.649347 6.490946 7.217311 6.656279 6.946872 4.774673 5.038546 5.572218 3.791046 2.637514 1.541564 2.469582 0.000000 4.431629 3.326924 3.007280 3.976475 4.928894 5.138962 5.021129 3.189448 5.800128 6.112719 4.499310 2.653632 5.930083 6.366833 6.436367 6.424446 4.113907 4.836330 4.522885 3.100755 3.069917 1.540307 2.476918 2.455369 0.000000 4.102262 2.958390 3.421453 4.823761 5.597092 5.319995 4.281174 2.004859 6.665782 6.244762 5.749820 3.033361 7.078804 7.700043 7.697972 7.158803 6.014565 6.770138 6.593791 5.197876 4.140174 2.206752 1.095776 3.457437 2.788429 0.000000 5.471294 4.169250 4.148115 5.526052 6.564707 6.556864 5.799514 3.386440 7.580583 7.559740 6.120995 3.046691 7.435634 8.229302 7.840058 7.522241 6.348396 6.865667 7.137060 5.503689 3.922441 2.196299 1.095580 2.730717 3.454354 1.763534 0.000000 5.633453 4.435127 4.553771 5.893089 6.840686 6.748208 5.875600 3.637689 7.853723 7.704918 6.549397 3.715825 7.964770 8.592257 8.431333 8.226364 6.466909 7.070728 7.062043 5.478241 4.487597 2.195113 1.103390 2.701120 2.678478 1.765693 1.767712 0.000000 6.386088 5.098329 4.151951 4.893287 6.216499 6.874335 7.165940 5.044600 6.912751 7.934241 4.672059 2.835186 5.982029 6.669366 6.029473 6.569931 4.098939 4.205130 4.897609 3.142910 2.345885 2.185716 3.443862 1.096116 2.711218 4.335362 3.761199 3.703677 0.000000 6.754334 5.445269 4.906980 5.952246 7.166715 7.529678 7.317205 5.050041 8.005365 8.569544 6.070858 3.635490 7.462813 8.120477 7.645332 7.962143 5.590749 5.868047 6.275128 4.546014 3.694329 2.199772 2.687855 1.103790 2.680737 3.710652 3.035288 2.446990 1.777065 0.000000 6.637226 5.248563 4.516525 5.548833 6.874461 7.354273 7.290697 4.915414 7.696226 8.437103 5.533880 2.920532 6.819708 7.659560 6.897055 7.171533 5.360106 5.507520 6.271238 4.485270 2.899708 2.202203 2.762835 1.093852 3.441979 3.787977 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0.01154 0.00919 0.00981 0.00904 0.00918 0.27440 0.48319 0.09717 0.00944 0.01003 0.00654 0.00595 0.27424 0.47880 0.10110 -0.01742 0.00892 0.00475 0.00899 0.27258 0.48337 0.10488 -0.01110 0.00563 0.00601 0.00989 0.27323 0.47812 0.07793 -0.02649 0.00497 0.01173 0.00531 0.27293 0.48614 0.11176 0.00782 0.00537 0.00671 0.00940 0.27448 0.47784 0.09891 0.01463 0.00873 0.00499 0.00928 0.27275 0.48500 0.10241 -0.00858 0.00586 0.00636 0.00927 0.27348 0.48317 0.09733 -0.00489 0.00522 0.01179 0.00519 0.27360 0.47526 0.06906 -0.00283 0.01071 0.00649 0.00551 1.10451 0.88507 0.19786 0.19264 0.22269 0.72639 0.48301 0.47510 0.53276 0.54162 0.26898 0.24951 0.36886 -0.28342 -0.01689 -0.09297 0.02846 0.01069 0.00969 0.01818 0.01917 0.01114 1.10434 0.88483 0.21570 0.21485 0.20936 0.73776 0.50676 0.50820 0.49674 0.47689 0.34790 0.29464 0.32869 0.06990 0.02372 0.02600 0.02249 0.01127 0.00720 0.01032 0.01387 0.00558 1.10436 0.88484 0.21512 0.21475 0.20839 0.73992 0.50716 0.50858 0.49508 0.47368 0.33679 0.30759 0.31085 0.05654 -0.00903 0.01912 0.00933 0.01389 0.00688 0.00818 0.01535 0.00417 1.10435 0.88486 0.21342 0.21350 0.21155 0.73921 0.50764 0.50337 0.49877 0.47463 0.27103 0.34276 0.34123 0.13785 0.00228 0.02442 0.02357 0.00818 0.01318 0.00792 0.00915 0.01042 0.27438 0.47747 0.09684 -0.00431 0.00566 0.00957 0.00747 0.27335 0.47274 0.07287 -0.00806 0.01303 0.00465 0.00499 0.27259 0.48453 0.10319 -0.01013 0.00635 0.00461 0.01055 0.27300 0.47346 0.08008 -0.01599 0.00509 0.01032 0.00651 0.27297 0.48641 0.10822 -0.01022 0.00609 0.00468 0.01066 0.27324 0.47452 0.08570 -0.01055 0.01290 0.00469 0.00491 0.27272 0.48453 0.10382 0.00135 0.00545 0.00491 0.01117 0.27329 0.47531 0.07852 -0.01025 0.00496 0.01002 0.00686 0.27441 0.48099 0.10418 -0.00522 0.00586 0.00973 0.00698 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 C C C C C C H H H H N B C H H H C H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.361713 -0.073406 0.051054 -0.465215 -0.059381 -0.542598 0.188057 0.191590 0.141217 0.187371 0.481412 -0.689738 -0.259416 0.120324 0.145089 0.173637 -0.263849 0.179071 0.122321 0.065237 0.004882 0.093990 -0.420873 -0.489365 -0.532878 0.113278 0.140629 0.128741 0.175201 0.099872 0.111149 0.126930 0.128720 0.162205 0.046932 -0.517009 -0.431532 -0.543291 0.132925 0.166443 0.128313 0.167514 0.121193 0.154581 0.116033 0.161286 0.123065 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 65 66 67 68 69 70 71 72 73 74 O O O O O V V V V V -0.266151 -0.259634 -0.241533 -0.233491 -0.209264 0.072811 0.080663 0.082783 0.086222 0.094670 1.204693 1.280189 1.131179 1.337804 1.465682 0.119926 0.116405 0.115979 0.120740 0.108842 7.033146635993D+02 -13.5702 -10.8459 -0.8185 17.3912 -179.1463 -152.2309 -139.2455 -30.3182 -1.7382 0.1244 -22.2721 4.6433 17.6287 -30.3182 -1.7382 0.1244 -1081.6359 -1022.9871 -61.8886 -365.0579 -438.2697 -32.1323 -326.7847 -343.1426 -15.2105 5.5844 -8055.6214 -7150.7466 -1833.2989 -2311.2730 -286.8261 -1998.4669 -33.8132 -254.5715 -50.3083 -2659.3233 -1652.3367 -1520.6025 -11.6695 -35.2876 -680.2153 0 -706.8194404 5.505E-9 1.27E-5 -16.5587538,3.452214,13.1065398,-22.5408504,-1.2923424,0.0925082 C01 [X(C16H29B1N1)] -1.1535745 0.6184963 -0.0510565 0.000000313 -0.000006394 0.000008898 0.000002518 -0.000004389 0.000004218 0.000004127 -0.000000698 0.000004052 -0.000005356 -0.000004532 0.000014495 -0.000002631 -0.000005027 0.000021083 -0.000003177 -0.000006174 0.000019207 0.000002585 -0.000007063 0.000008096 0.000007308 -0.000003673 -0.000003963 -0.000008120 -0.000005287 0.000029451 -0.000004628 -0.000007977 0.000024758 -0.000001758 -0.000001973 0.000016808 0.000000440 0.000000549 -0.000003940 -0.000012013 -0.000003894 0.000030445 -0.000010969 -0.000004419 0.000031933 -0.000014128 0.000001381 0.000025239 -0.000018093 0.000000986 0.000025142 -0.000001604 -0.000007809 0.000016164 0.000000520 -0.000005528 0.000017840 0.000004449 -0.000012283 0.000024957 0.000008486 -0.000009824 0.000010222 -0.000000247 0.000001768 0.000000390 0.000010368 -0.000002742 -0.000013633 0.000012739 0.000000699 -0.000017621 0.000010366 -0.000004139 -0.000016560 0.000019419 -0.000011229 -0.000006313 0.000010577 -0.000002188 -0.000017985 0.000009227 0.000003800 -0.000025995 0.000019373 -0.000005309 -0.000023756 0.000012141 -0.000003661 -0.000010730 0.000019818 -0.000005539 -0.000020284 0.000008921 0.000002875 -0.000022388 0.000023416 -0.000013615 -0.000008961 0.000016586 -0.000011080 0.000000493 0.000016195 -0.000011990 -0.000003017 -0.000008430 0.000009106 -0.000007192 -0.000006764 0.000013795 -0.000013180 -0.000013822 0.000010402 -0.000002229 -0.000009686 0.000011710 -0.000018352 -0.000003426 0.000008406 -0.000017620 -0.000010181 0.000008995 -0.000006343 -0.000013645 0.000015431 -0.000016624 -0.000013313 0.000011799 0.000001247 -0.000020422 0.000018178 -0.000004971 -0.000018129 0.000009776 0.000004375 -0.000011782 0.000017893 -0.000020516 -0.000006038 0.000011325 -0.000015057 -0.000001528 0.000009561 -0.000022284 216.9888999999999 AuxInfo=1/0/N:23,24,25,36,37,38,13,17,1,6,2,5,3,4,22,35,12,11/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4/rA:47nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s12;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;/rC:-.479,.9315,-.243;.8703,1.1251,.0419;1.4822,2.3811,.1722;.6079,3.4868,.0249;-.7514,3.3056,-.2626;-1.3003,2.0364,-.4081;-.8774,-.0737,-.3475;1.494,.2427,.1388;-1.3991,4.1689,-.3741;-2.3549,1.9212,-.6398;1.1148,4.8169,.1556;3.1234,2.4836,.3405;.4266,5.8588,-.5655;-.5429,6.1571,-.12;1.0603,6.7519,-.5859;.2471,5.5462,-1.5967;1.4067,5.2083,1.5192;2.0213,6.1153,1.5215;.4841,5.4121,2.097;1.9687,4.4201,2.0148;3.4252,3.6311,.6563;3.7166,1.5386,1.6155;4.0471,.0672,1.3058;5.0069,2.1686,2.1744;2.7158,1.5402,2.7851;3.1815,-.4897,.9343;4.8375,-.0216,.5543;4.3999,-.4541,2.2109;4.8277,3.2016,2.4909;5.3776,1.6066,3.0479;5.8111,2.192,1.4354;3.1413,1.0431,3.6723;2.4546,2.5638,3.0774;1.7829,1.0292,2.5316;3.803,2.2932,-1.191;3.4516,.9854,-1.9209;3.3043,3.444,-2.0842;5.3348,2.4017,-1.1519;3.7675,.1002,-1.3611;2.3737,.9014,-2.0893;3.9422,.9428,-2.9069;3.5502,4.4162,-1.6447;3.7559,3.3909,-3.0887;2.2161,3.4102,-2.2062;5.7558,2.4348,-2.1703;5.6502,3.3117,-.6299;5.7955,1.5497,-.6418; Gaussian 16 GINC-IRENE3554 ZOUBRITL Me_tBu-H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 216.9888999999999 AuxInfo=1/0/N:23,24,25,36,37,38,13,17,1,6,2,5,3,4,22,35,12,11/E:(1,2,3,4,5,6)(7,8)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.4/rA:47nC3C3C3C3C3C3HHHHNB4CHHHCHHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s12;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;/rC:-.479,.9315,-.243;.8703,1.1251,.0419;1.4822,2.3811,.1722;.6079,3.4868,.0249;-.7514,3.3056,-.2626;-1.3003,2.0364,-.4081;-.8774,-.0737,-.3475;1.494,.2427,.1388;-1.3991,4.1689,-.3741;-2.3549,1.9212,-.6398;1.1148,4.8169,.1556;3.1234,2.4836,.3405;.4266,5.8588,-.5655;-.5429,6.1571,-.12;1.0603,6.7519,-.5859;.2471,5.5462,-1.5967;1.4067,5.2083,1.5192;2.0213,6.1153,1.5215;.4841,5.4121,2.097;1.9687,4.4201,2.0148;3.4252,3.6311,.6563;3.7166,1.5386,1.6155;4.0471,.0672,1.3058;5.0069,2.1686,2.1744;2.7158,1.5402,2.7851;3.1815,-.4897,.9343;4.8375,-.0216,.5543;4.3999,-.4541,2.2109;4.8277,3.2016,2.4909;5.3776,1.6066,3.0479;5.8111,2.192,1.4354;3.1413,1.0431,3.6723;2.4546,2.5638,3.0774;1.7829,1.0292,2.5316;3.803,2.2932,-1.191;3.4516,.9854,-1.9209;3.3043,3.444,-2.0842;5.3348,2.4017,-1.1519;3.7675,.1002,-1.3611;2.3737,.9014,-2.0893;3.9422,.9428,-2.9069;3.5502,4.4162,-1.6447;3.7559,3.3909,-3.0887;2.2161,3.4102,-2.2062;5.7558,2.4348,-2.1703;5.6502,3.3117,-.6299;5.7955,1.5497,-.6418; Me_tBu-H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 35 35 35 36 36 36 37 37 37 38 38 38 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 35 14 15 16 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 1.3925 1.3866 1.0864 1.4032 1.0849 1.4173 1.6531 1.4011 1.4294 1.3904 1.085 1.0859 1.4419 1.4484 1.2279 1.6943 1.6862 1.1079 1.0953 1.0924 1.0957 1.1075 1.0875 1.5395 1.5408 1.5393 1.0943 1.0942 1.1024 1.0952 1.1028 1.0925 1.1023 1.096 1.0935 1.5384 1.5398 1.5362 1.0939 1.0942 1.1021 1.0949 1.1026 1.0956 1.1024 1.0955 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 22 22 22 26 26 27 22 22 22 29 29 30 22 22 22 32 32 33 12 12 12 36 36 37 35 35 35 39 39 40 35 35 35 42 42 43 35 35 35 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 35 22 35 35 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.1764 120.2462 120.572 124.4687 117.53 117.9732 114.8137 119.8626 125.0776 121.2587 119.8453 118.8924 121.4981 119.8198 118.6819 118.7576 121.0718 120.1692 117.2173 114.1413 111.8241 109.1538 112.9305 107.4981 103.9832 103.8935 118.649 114.2775 108.811 110.1055 107.11 108.227 108.1079 109.795 111.905 109.7132 108.2904 108.0069 109.0382 117.1817 109.7631 110.0969 106.4964 107.0626 105.5699 112.6373 111.767 110.8251 107.2726 106.9244 107.115 110.6979 111.1283 112.3228 107.8688 107.1983 107.4143 111.107 111.0063 112.2111 107.3651 107.7697 107.1532 115.7763 108.1805 111.7653 106.6268 107.4462 106.5539 112.2826 111.3008 110.8335 107.5237 107.3354 107.3295 110.977 111.0901 111.2957 108.4546 107.1678 107.6934 111.0666 110.9659 112.1193 107.7742 107.0475 107.6568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 35 35 35 3 3 3 21 21 21 22 22 22 12 12 12 24 24 24 25 25 25 12 12 12 23 23 23 25 25 25 12 12 12 23 23 23 24 24 24 12 12 12 37 37 37 38 38 38 12 12 12 36 36 36 38 38 38 12 12 12 36 36 36 37 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 35 21 22 35 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 36 37 38 36 37 38 36 37 38 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -0.3274 -178.3543 178.8367 0.8098 -0.9924 179.4408 179.8463 0.2795 1.5716 -173.0154 179.5904 5.0034 -1.5506 179.1429 172.7122 -6.5943 -169.0236 -53.893 78.8888 16.9823 132.1129 -95.1054 0.3488 -179.779 179.6617 -0.466 152.2347 -74.2445 -27.0882 106.4326 0.982 -179.4472 -178.8916 0.6792 74.9073 -165.4489 -47.1321 -59.6303 60.0135 178.3303 165.4144 -74.3059 46.862 -58.5826 61.6971 -177.135 86.8819 -151.5378 -35.7419 -154.9226 -33.3423 82.4536 -40.2132 81.3672 -162.837 -57.7307 61.8099 178.8126 -173.349 -53.8084 63.1942 71.8932 -168.5661 -51.5635 -58.8775 61.9811 -178.6182 177.8579 -61.2835 58.1172 65.2936 -173.8479 -54.4471 56.5348 176.3798 -63.2551 -175.6841 -55.8391 64.526 -62.0942 57.7508 178.1159 -172.4678 -53.0666 66.8035 59.1337 178.5349 -61.595 -54.0616 65.3396 -174.7903 -59.5813 61.0179 -179.6125 -179.9668 -59.3675 60.002 66.1085 -173.2922 -53.9226 56.7767 177.5223 -62.4811 -178.0711 -57.3254 62.6711 -63.5402 57.2055 177.202 -171.0793 -51.2164 69.2059 60.8745 -179.2626 -58.8403 -53.099 66.7639 -172.8139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00226 0.00317 0.00338 0.00381 0.00420 0.00459 0.00499 0.00649 0.00873 0.00989 0.01497 0.01612 0.01722 0.01878 0.01940 0.02171 0.02221 0.02477 0.02668 0.02983 0.03284 0.03445 0.03735 0.03979 0.04261 0.04483 0.04486 0.04550 0.04569 0.04580 0.04593 0.04628 0.04645 0.04675 0.04716 0.04748 0.04786 0.05195 0.05418 0.05628 0.05888 0.06155 0.06222 0.06334 0.06495 0.06861 0.07527 0.10886 0.11319 0.11454 0.11471 0.11518 0.11780 0.11825 0.11991 0.12098 0.12260 0.12606 0.12762 0.13055 0.13295 0.13413 0.13542 0.13770 0.13994 0.14055 0.14289 0.14349 0.15040 0.15177 0.15352 0.15748 0.16039 0.16487 0.16753 0.16803 0.16842 0.17196 0.17381 0.17780 0.18605 0.19058 0.19218 0.19581 0.20141 0.20249 0.21512 0.24160 0.24619 0.26709 0.27042 0.27243 0.27536 0.27781 0.29572 0.29864 0.30045 0.30353 0.31541 0.31581 0.31629 0.31714 0.31808 0.32001 0.32515 0.32925 0.33108 0.33165 0.33271 0.33332 0.33486 0.33507 0.33711 0.33832 0.33981 0.34091 0.34169 0.34234 0.34444 0.34737 0.35251 0.35492 0.35674 0.35785 0.36350 0.37758 0.38665 0.39140 0.39802 0.42077 0.45156 0.46872 0.48870 0.51488 0.58952 Angle between quadratic step and forces= 69.32 degrees. 1 2 0.00009441 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.63148 2.62031 2.05294 2.65160 2.05014 2.67832 3.12383 2.64774 2.70125 2.62748 2.05031 2.05212 2.72485 2.73702 2.32033 3.20171 3.18645 2.09359 2.06973 2.06440 2.07056 2.09278 2.05509 2.90928 2.91168 2.90893 2.06801 2.06775 2.08332 2.06956 2.08399 2.06453 2.08314 2.07120 2.06633 2.90715 2.90977 2.90297 2.06722 2.06768 2.08269 2.06914 2.08365 2.07029 2.08328 2.07019 2.06858 2.08002 2.09869 2.10438 2.17239 2.05128 2.05902 2.00388 2.09200 2.18302 2.11636 2.09170 2.07506 2.12054 2.09125 2.07139 2.07271 2.11310 2.09735 2.04583 1.99214 1.95170 1.90509 1.97101 1.87620 1.81485 1.81328 2.07082 1.99452 1.89911 1.92170 1.86942 1.88892 1.88684 1.91628 1.95311 1.91486 1.89002 1.88508 1.90308 2.04521 1.91573 1.92155 1.85871 1.86859 1.84254 1.96589 1.95070 1.93426 1.87226 1.86618 1.86951 1.93204 1.93956 1.96040 1.88267 1.87096 1.87473 1.93918 1.93743 1.95845 1.87387 1.88094 1.87018 2.02068 1.88811 1.95067 1.86099 1.87529 1.85972 1.95970 1.94256 1.93441 1.87664 1.87336 1.87325 1.93691 1.93889 1.94248 1.89289 1.87043 1.87960 1.93848 1.93672 1.95685 1.88102 1.86833 1.87897 -0.00571 -3.11287 3.12129 0.01413 -0.01732 3.13183 3.13891 0.00488 0.02743 -3.01969 3.13444 0.08733 -0.02706 3.12663 3.01440 -0.11509 -2.95002 -0.94061 1.37687 0.29640 2.30580 -1.65990 0.00609 -3.13773 3.13569 -0.00813 2.65700 -1.29581 -0.47278 1.85760 0.01714 -3.13194 -3.12225 0.01185 1.30738 -2.88763 -0.82261 -1.04074 1.04743 3.11245 2.88703 -1.29688 0.81790 -1.02246 1.07682 -3.09159 1.51637 -2.64483 -0.62381 -2.70391 -0.58193 1.43909 -0.70185 1.42013 -2.84204 -1.00759 1.07879 3.12087 -3.02551 -0.93913 1.10295 1.25477 -2.94203 -0.89995 -1.02761 1.08177 -3.11748 3.10421 -1.06960 1.01434 1.13959 -3.03422 -0.95028 0.98672 3.07841 -1.10401 -3.06627 -0.97458 1.12619 -1.08375 1.00794 3.10871 -3.01013 -0.92619 1.16594 1.03208 3.11602 -1.07504 -0.94355 1.14039 -3.05067 -1.03989 1.06496 -3.13483 -3.14101 -1.03616 1.04723 1.15381 -3.02452 -0.94113 0.99094 3.09835 -1.09050 -3.10793 -1.00052 1.09382 -1.10898 0.99842 3.09276 -2.98590 -0.89390 1.20787 1.06246 -3.12872 -1.02696 -0.92675 1.16525 -3.01617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00006 0.00003 0.00001 0.00000 0.00002 0.00001 0.00004 0.00005 0.00005 0.00006 0.00007 0.00007 0.00010 0.00010 0.00012 0.00007 0.00007 0.00009 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 0.00008 0.00009 0.00010 0.00007 0.00008 0.00009 0.00007 0.00008 0.00009 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00005 0.00004 0.00005 0.00004 0.00003 0.00005 0.00005 0.00003 0.00005 0.00006 0.00004 0.00006 0.00006 0.00004 0.00006 0.00005 0.00003 0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 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 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00006 0.00003 0.00001 0.00000 0.00002 0.00001 0.00004 0.00005 0.00005 0.00006 0.00007 0.00007 0.00010 0.00010 0.00012 0.00007 0.00007 0.00009 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 0.00008 0.00009 0.00010 0.00007 0.00008 0.00009 0.00007 0.00008 0.00009 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00005 0.00004 0.00005 0.00004 0.00003 0.00005 0.00005 0.00003 0.00005 0.00006 0.00004 0.00006 0.00006 0.00004 0.00006 0.00005 0.00003 0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 2.63149 2.62032 2.05294 2.65161 2.05015 2.67832 3.12382 2.64774 2.70127 2.62748 2.05031 2.05212 2.72485 2.73703 2.32034 3.20171 3.18646 2.09359 2.06973 2.06440 2.07056 2.09278 2.05510 2.90928 2.91167 2.90893 2.06801 2.06775 2.08332 2.06957 2.08399 2.06453 2.08314 2.07121 2.06634 2.90715 2.90978 2.90297 2.06723 2.06769 2.08269 2.06914 2.08366 2.07030 2.08329 2.07020 2.06859 2.08002 2.09869 2.10438 2.17239 2.05129 2.05901 2.00388 2.09199 2.18303 2.11636 2.09170 2.07506 2.12055 2.09125 2.07138 2.07271 2.11310 2.09735 2.04581 1.99215 1.95169 1.90510 1.97100 1.87619 1.81484 1.81331 2.07081 1.99453 1.89912 1.92169 1.86942 1.88891 1.88684 1.91628 1.95313 1.91485 1.89002 1.88507 1.90309 2.04521 1.91573 1.92155 1.85871 1.86860 1.84254 1.96589 1.95070 1.93427 1.87225 1.86618 1.86951 1.93205 1.93956 1.96040 1.88266 1.87096 1.87473 1.93920 1.93742 1.95845 1.87387 1.88093 1.87018 2.02067 1.88811 1.95068 1.86100 1.87528 1.85972 1.95970 1.94257 1.93442 1.87663 1.87335 1.87326 1.93691 1.93890 1.94249 1.89287 1.87043 1.87961 1.93849 1.93672 1.95685 1.88101 1.86833 1.87896 -0.00573 -3.11288 3.12128 0.01414 -0.01732 3.13184 3.13891 0.00487 0.02744 -3.01969 3.13445 0.08731 -0.02707 3.12665 3.01441 -0.11506 -2.95000 -0.94060 1.37687 0.29640 2.30579 -1.65993 0.00608 -3.13775 3.13567 -0.00817 2.65704 -1.29579 -0.47272 1.85763 0.01714 -3.13194 -3.12223 0.01187 1.30742 -2.88758 -0.82256 -1.04069 1.04750 3.11252 2.88712 -1.29679 0.81801 -1.02239 1.07688 -3.09150 1.51633 -2.64488 -0.62386 -2.70396 -0.58198 1.43903 -0.70188 1.42009 -2.84208 -1.00751 1.07888 3.12097 -3.02544 -0.93905 1.10304 1.25484 -2.94196 -0.89987 -1.02763 1.08174 -3.11751 3.10418 -1.06964 1.01430 1.13956 -3.03425 -0.95031 0.98672 3.07841 -1.10400 -3.06626 -0.97457 1.12621 -1.08374 1.00795 3.10872 -3.01014 -0.92620 1.16592 1.03206 3.11600 -1.07506 -0.94357 1.14038 -3.05069 -1.03984 1.06500 -3.13477 -3.14097 -1.03613 1.04728 1.15386 -3.02449 -0.94108 0.99100 3.09839 -1.09044 -3.10787 -1.00047 1.09388 -1.10894 0.99846 3.09281 -2.98592 -0.89392 1.20784 1.06245 -3.12874 -1.02697 -0.92677 1.16523 -3.01619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000487 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.520843e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 22 22 23 23 23 24 24 24 25 25 25 35 35 35 36 36 36 37 37 37 38 38 38 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 35 14 15 16 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 1.3925 1.3866 1.0864 1.4032 1.0849 1.4173 1.6531 1.4011 1.4294 1.3904 1.085 1.0859 1.4419 1.4484 1.2279 1.6943 1.6862 1.1079 1.0953 1.0924 1.0957 1.1075 1.0875 1.5395 1.5408 1.5393 1.0943 1.0942 1.1024 1.0952 1.1028 1.0925 1.1023 1.096 1.0935 1.5384 1.5398 1.5362 1.0939 1.0942 1.1021 1.0949 1.1026 1.0956 1.1024 1.0955 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 23 23 24 22 22 22 26 26 27 22 22 22 29 29 30 22 22 22 32 32 33 12 12 12 36 36 37 35 35 35 39 39 40 35 35 35 42 42 43 35 35 35 45 45 46 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 35 22 35 35 14 15 16 15 16 16 18 19 20 19 20 20 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.1764 120.2462 120.572 124.4687 117.53 117.9732 114.8137 119.8626 125.0776 121.2587 119.8453 118.8924 121.4981 119.8198 118.6819 118.7576 121.0718 120.1692 117.2173 114.1413 111.8241 109.1538 112.9305 107.4981 103.9832 103.8935 118.649 114.2775 108.811 110.1055 107.11 108.227 108.1079 109.795 111.905 109.7132 108.2904 108.0069 109.0382 117.1817 109.7631 110.0969 106.4964 107.0626 105.5699 112.6373 111.767 110.8251 107.2726 106.9244 107.115 110.6979 111.1283 112.3228 107.8688 107.1983 107.4143 111.107 111.0063 112.2111 107.3651 107.7697 107.1532 115.7763 108.1805 111.7653 106.6268 107.4462 106.5539 112.2826 111.3008 110.8335 107.5237 107.3354 107.3295 110.977 111.0901 111.2957 108.4546 107.1678 107.6934 111.0666 110.9659 112.1193 107.7742 107.0475 107.6568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 3 21 21 21 35 35 35 3 3 3 21 21 21 22 22 22 12 12 12 24 24 24 25 25 25 12 12 12 23 23 23 25 25 25 12 12 12 23 23 23 24 24 24 12 12 12 37 37 37 38 38 38 12 12 12 36 36 36 38 38 38 12 12 12 36 36 36 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 35 21 22 35 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 36 37 38 36 37 38 36 37 38 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -0.3274 -178.3543 178.8367 0.8098 -0.9924 179.4408 179.8463 0.2795 1.5716 -173.0154 179.5904 5.0034 -1.5506 179.1429 172.7122 -6.5943 -169.0236 -53.893 78.8888 16.9823 132.1129 -95.1054 0.3488 -179.779 179.6617 -0.466 152.2347 -74.2445 -27.0882 106.4326 0.982 -179.4472 -178.8916 0.6792 74.9073 -165.4489 -47.1321 -59.6303 60.0135 178.3303 165.4144 -74.3059 46.862 -58.5826 61.6971 -177.135 86.8819 -151.5378 -35.7419 -154.9226 -33.3423 82.4536 -40.2132 81.3672 -162.837 -57.7307 61.8099 178.8126 -173.349 -53.8084 63.1942 71.8932 -168.5661 -51.5635 -58.8775 61.9811 -178.6182 177.8579 -61.2835 58.1172 65.2936 -173.8479 -54.4471 56.5348 176.3798 -63.2551 -175.6841 -55.8391 64.526 -62.0942 57.7508 178.1159 -172.4678 -53.0666 66.8035 59.1337 178.5349 -61.595 -54.0616 65.3396 -174.7903 -59.5813 61.0179 -179.6125 -179.9668 -59.3675 60.002 66.1085 -173.2922 -53.9226 56.7767 177.5223 -62.4811 -178.0711 -57.3254 62.6711 -63.5402 57.2055 177.202 -171.0793 -51.2164 69.2059 60.8745 -179.2626 -58.8403 -53.099 66.7639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.392521 0.000000 2.473798 1.403166 0.000000 2.789707 2.376307 1.417305 0.000000 2.389768 2.734476 2.456174 1.401122 0.000000 1.386609 2.396750 2.863138 2.435577 1.390403 0.000000 1.086367 2.154842 3.444399 3.875837 3.382747 2.152955 0.000000 2.124301 1.084889 2.138676 3.364877 3.818948 3.365172 2.441343 0.000000 3.368182 3.819415 3.434582 2.156898 1.084975 2.135050 4.274675 4.903870 0.000000 2.157829 3.391249 3.948948 3.416288 2.151762 1.085935 2.499631 4.270551 2.456935 0.000000 4.218463 3.701661 2.463440 1.429442 2.437589 3.725798 5.304768 4.589939 2.649546 4.588792 0.000000 3.965689 2.647895 1.653058 2.726573 4.006749 4.508836 4.797935 2.778033 4.878935 5.593726 3.084341 0.000000 5.020214 4.793116 3.708517 2.451093 2.828147 4.197334 6.078091 5.759870 2.495095 4.821555 1.441926 4.414270 0.000000 5.227481 5.229234 4.294760 2.911350 2.862710 4.199639 6.243993 6.260712 2.179598 4.636480 2.149461 5.210476 1.107880 0.000000 6.030282 5.664954 4.456150 3.352448 3.906909 5.276342 7.099382 6.563811 3.572830 5.916286 2.072967 4.830505 1.095252 1.772276 0.000000 4.863665 4.756027 3.830500 2.645927 2.792321 4.015663 5.865893 5.717871 2.470094 4.563621 2.086987 4.626654 1.092432 1.782672 1.771084 0.000000 4.995160 4.375211 3.132583 2.415489 3.384150 4.593774 6.049893 5.154619 3.540779 5.442051 1.448370 3.429374 2.393682 2.718133 2.633374 3.341852 0.000000 6.019687 5.330703 4.006962 3.338678 4.331928 5.603005 7.085205 6.056210 4.368148 6.435322 2.091217 3.974790 2.638983 3.044890 2.402108 3.632491 1.095693 0.000000 5.145770 4.769814 3.726661 2.831222 3.395859 4.566735 6.158242 5.619366 3.346406 5.266599 2.126271 4.315968 2.700310 2.554408 3.053724 3.703746 1.107451 1.785670 0.000000 4.822725 3.994456 2.790915 2.585065 3.718564 4.715768 5.820238 4.603829 4.136635 5.655541 2.084002 2.808319 3.332516 3.725961 3.609223 4.156322 1.087509 1.766331 1.787414 0.000000 4.831029 3.631126 2.360548 2.890796 4.288850 5.099586 5.765926 3.934315 4.962263 6.165483 2.644699 1.227865 3.930214 4.767472 4.107963 4.340967 2.702996 2.981685 3.727865 2.142194 0.000000 4.628765 3.278542 2.790262 3.998733 5.158782 5.432504 5.249613 2.966537 6.086643 6.488186 4.432588 1.694270 5.851911 6.518139 6.251499 6.198143 4.337201 4.881496 5.067997 3.393718 2.320254 0.000000 4.861194 3.578939 3.635635 5.016245 5.997760 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7.169571 5.338894 5.455475 6.259659 4.479279 2.893222 2.201438 2.764618 1.092501 3.439135 3.789179 2.573768 3.097569 1.760821 1.769429 0.000000 5.333653 4.282966 4.097943 5.068846 5.979579 6.112585 5.792767 3.979953 6.838016 7.040846 5.542100 3.629913 6.965537 7.355780 7.419800 7.511089 4.999268 5.622029 5.350670 3.940299 3.984262 2.192459 2.715389 2.644010 1.102350 3.138136 3.705767 2.441684 2.983091 2.389269 3.667688 0.000000 4.721736 3.714007 3.069007 3.685124 4.688774 5.150333 5.457894 3.865926 5.416654 6.112460 3.925353 2.818558 5.314177 5.667510 5.736274 5.967855 3.243359 3.901551 3.599588 2.193434 2.818257 2.186425 3.450660 2.735951 1.096034 3.800618 4.327558 3.693570 2.526305 3.075829 3.755038 1.771347 0.000000 3.581023 2.653391 2.735762 3.701874 4.405941 4.377477 4.072226 2.535251 5.331573 5.289153 4.520850 2.951784 5.895437 6.223806 6.556712 6.309094 4.316331 5.190899 4.591880 3.435039 3.603238 2.199495 2.748557 3.437968 1.093457 2.610436 3.787362 3.025188 3.740521 3.677184 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6.586463 5.299057 4.345332 5.087684 6.412142 7.069963 7.358714 5.223394 7.105782 8.124983 4.842760 2.830528 5.811850 6.834529 5.736254 5.926339 5.120866 5.065337 6.207735 4.666496 2.589844 3.453194 4.104055 3.095967 4.838528 4.795020 3.629554 4.880015 3.229240 4.063003 2.354787 5.472683 4.951263 5.491853 2.182730 3.451385 2.763280 1.095500 3.793799 4.321387 3.703147 2.580653 3.104876 3.779871 1.775615 0.000000 6.317400 4.990490 4.467468 5.577451 6.788857 7.116238 6.873835 4.562937 7.661133 8.158840 5.763578 2.996103 6.884665 7.853365 7.034796 6.904244 6.108717 6.306245 7.115423 5.471771 3.411127 3.068744 3.007896 2.989319 4.607390 3.671010 2.194843 3.755056 3.671368 3.713712 2.174266 5.090463 5.101128 5.142132 2.196469 2.729149 3.446003 1.094647 2.594457 3.771443 2.988901 3.776780 3.679283 4.326741 1.766679 1.768003 0.000000 0.5206984 0.3255340 0.3116526 1 -706.819440438 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 3.63D-14 1.00D-09 XBig12= 1.12D+02 2.51D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 3.63D-14 1.00D-09 XBig12= 9.99D+00 2.92D-01. 141 vectors produced by pass 2 Test12= 3.63D-14 1.00D-09 XBig12= 2.32D-01 5.14D-02. 141 vectors produced by pass 3 Test12= 3.63D-14 1.00D-09 XBig12= 2.60D-03 6.95D-03. 141 vectors produced by pass 4 Test12= 3.63D-14 1.00D-09 XBig12= 2.34D-05 5.24D-04. 141 vectors produced by pass 5 Test12= 3.63D-14 1.00D-09 XBig12= 1.76D-07 3.22D-05. 140 vectors produced by pass 6 Test12= 3.63D-14 1.00D-09 XBig12= 1.14D-09 2.53D-06. 44 vectors produced by pass 7 Test12= 3.63D-14 1.00D-09 XBig12= 6.53D-12 1.73D-07. 3 vectors produced by pass 8 Test12= 3.63D-14 1.00D-09 XBig12= 3.64D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.68D-14 Solved reduced A of dimension 1033 with 144 vectors. Isotropic polarizability for W= 0.000000 263.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 65 66 67 68 69 70 71 72 73 74 O O O O O V V V V V -0.266151 -0.259634 -0.241533 -0.233491 -0.209264 0.072811 0.080663 0.082783 0.086222 0.094670 1.204693 1.280189 1.131179 1.337804 1.465681 0.119926 0.116405 0.115979 0.120740 0.108842 7.033146640481D+02 PT499628.100S 2021-03-23T22:24:30.000 -10.21948 -10.21879 -10.20910 -10.19757 -10.19325 -10.19287 -10.19167 -10.19042 -10.18881 -10.18613 -10.18498 -10.18191 -6.68085 -0.97741 -0.87980 -0.82440 -0.81179 -0.77579 -0.77398 -0.75142 -0.70803 -0.70488 -0.69693 -0.69548 -0.68162 -0.62809 -0.60305 -0.57546 -0.54846 -0.54680 -0.50144 -0.49947 -0.49471 -0.48850 -0.46534 -0.46059 -0.45511 -0.44828 -0.44190 -0.43937 -0.43269 -0.42560 -0.41355 -0.40996 -0.40473 -0.39746 -0.39251 -0.38812 -0.38309 -0.38078 -0.37256 -0.37090 -0.36706 -0.35610 -0.33381 -0.32921 -0.31858 -0.31576 -0.28161 -0.26615 -0.25963 -0.24153 -0.23349 -0.20926 0.07281 0.08066 0.08278 0.08622 0.09467 0.09685 0.09929 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9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 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 13 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 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 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 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 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 36 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 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 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 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 46 H 1S 2S 3S 4S 5PX 5PY 5PZ 47 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 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|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 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|36 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|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 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|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10438 0.88469 0.23664 0.22867 0.17552 0.74992 0.52814 0.51311 0.44285 0.45505 0.18549 0.22624 0.38439 -0.01552 0.09611 0.07473 0.03180 0.00458 0.01037 0.00542 0.01935 0.01982 1.10444 0.88459 0.23124 0.23418 0.17108 0.75376 0.51836 0.52461 0.42956 0.46342 0.17910 0.24250 0.38437 -0.27868 0.16755 -0.04566 0.04845 0.00449 0.00851 0.00617 0.01841 0.02296 1.10463 0.88451 0.24438 0.22290 0.15000 0.76240 0.56185 0.50996 0.38356 0.52504 0.27130 0.15977 0.32756 -0.20759 0.04381 -0.01782 -0.03387 0.00400 0.00837 0.00866 0.01299 0.02255 1.10455 0.88474 0.23224 0.21062 0.17786 0.75829 0.52623 0.49647 0.44790 0.41714 0.17176 0.10709 0.37607 0.08995 0.02337 0.34848 -0.00333 0.00627 0.01057 0.01289 0.03439 0.03166 1.10437 0.88468 0.23007 0.23211 0.17997 0.74928 0.51503 0.52034 0.45053 0.44315 0.18813 0.22089 0.39848 -0.07570 -0.12518 0.01153 0.07543 0.00459 0.00844 0.00691 0.01613 0.02020 1.10438 0.88471 0.22550 0.23937 0.17603 0.75018 0.50881 0.53393 0.44401 0.44362 0.25583 0.15878 0.38393 0.30037 0.06216 -0.02732 0.03841 0.00373 0.00432 0.01295 0.02244 0.01650 0.27352 0.50103 0.05847 -0.04557 0.00568 0.01241 0.00639 0.27675 0.48564 0.08935 -0.06790 0.00836 0.01039 0.00581 0.27438 0.49365 0.07697 -0.01165 0.00767 0.01119 0.00656 0.27348 0.50081 0.05354 -0.03983 0.01336 0.00443 0.00683 1.09534 0.89601 0.31711 0.22919 0.24628 0.84185 0.69473 0.54675 0.57656 0.69057 0.55355 0.28942 0.36901 -0.68962 -0.01851 -0.07003 -0.08447 0.00934 0.00423 0.00799 0.00459 0.00869 1.13201 0.85491 0.15488 0.16619 0.16196 0.58397 0.35646 0.36862 0.35968 0.14868 0.07337 0.14334 0.08621 0.06971 0.14680 0.55439 0.22712 0.02528 0.01926 0.01842 0.02816 0.01033 1.10437 0.88491 0.21270 0.20688 0.21563 0.73856 0.50824 0.49794 0.51088 0.49030 0.30436 0.27284 0.30439 -0.00330 -0.01246 -0.00810 -0.03809 0.01657 0.00835 0.01145 0.01283 0.02017 0.27215 0.48853 0.09880 -0.00067 0.01099 0.00451 0.00537 0.27369 0.48495 0.06669 0.00856 0.00720 0.00935 0.00447 0.27367 0.47585 0.05169 0.00398 0.00491 0.00459 0.01167 1.10439 0.88484 0.21892 0.22412 0.19131 0.74210 0.51839 0.52656 0.47111 0.47491 0.31938 0.35171 0.19526 -0.02372 0.04278 0.00217 -0.04856 0.01763 0.02176 0.01101 0.00538 0.01239 0.27380 0.48934 0.06807 -0.03131 0.00757 0.01026 0.00320 0.27188 0.49075 0.10056 -0.00597 0.01005 0.00487 0.00555 0.27295 0.45819 0.07492 0.10518 0.00815 0.01040 0.00498 0.26734 0.51894 0.38946 -0.19208 0.00228 0.00690 0.00227 1.10451 0.88511 0.19683 0.20050 0.21498 0.72501 0.48251 0.49001 0.51868 0.54767 0.26551 0.27292 0.34146 -0.31373 -0.06142 -0.06165 0.02926 0.01194 0.01668 0.01006 0.01669 0.01248 1.10435 0.88481 0.21274 0.21296 0.21297 0.73902 0.50049 0.50647 0.50123 0.47368 0.34126 0.28230 0.33329 0.03756 0.00651 0.02050 0.00201 0.00541 0.01201 0.01244 0.00757 0.01128 1.10436 0.88484 0.21355 0.21396 0.21062 0.74075 0.50627 0.50424 0.49813 0.47207 0.28898 0.32923 0.32745 0.11063 0.00774 0.01934 0.00854 0.00581 0.01534 0.00873 0.01290 0.00590 1.10435 0.88483 0.21679 0.21251 0.20928 0.73965 0.50973 0.50110 0.49811 0.47198 0.30786 0.34646 0.30067 0.13696 -0.00431 0.00445 0.04370 0.01154 0.00919 0.00981 0.00904 0.00918 0.27440 0.48319 0.09717 0.00944 0.01003 0.00654 0.00595 0.27424 0.47880 0.10110 -0.01742 0.00892 0.00475 0.00899 0.27258 0.48337 0.10488 -0.01110 0.00563 0.00601 0.00989 0.27323 0.47812 0.07793 -0.02649 0.00497 0.01173 0.00531 0.27293 0.48614 0.11176 0.00782 0.00537 0.00671 0.00940 0.27448 0.47784 0.09891 0.01463 0.00873 0.00499 0.00928 0.27275 0.48500 0.10241 -0.00858 0.00586 0.00636 0.00927 0.27348 0.48317 0.09733 -0.00489 0.00522 0.01179 0.00519 0.27360 0.47526 0.06906 -0.00283 0.01071 0.00649 0.00551 1.10451 0.88507 0.19786 0.19264 0.22269 0.72639 0.48301 0.47510 0.53276 0.54162 0.26898 0.24951 0.36886 -0.28342 -0.01689 -0.09297 0.02846 0.01069 0.00969 0.01818 0.01917 0.01114 1.10434 0.88483 0.21570 0.21485 0.20936 0.73776 0.50676 0.50820 0.49674 0.47689 0.34790 0.29464 0.32869 0.06990 0.02372 0.02600 0.02249 0.01127 0.00720 0.01032 0.01387 0.00558 1.10436 0.88484 0.21512 0.21475 0.20839 0.73992 0.50716 0.50858 0.49508 0.47368 0.33679 0.30759 0.31085 0.05654 -0.00903 0.01912 0.00933 0.01389 0.00688 0.00818 0.01535 0.00417 1.10435 0.88486 0.21342 0.21350 0.21155 0.73921 0.50764 0.50337 0.49877 0.47463 0.27103 0.34276 0.34123 0.13785 0.00228 0.02442 0.02357 0.00818 0.01318 0.00792 0.00915 0.01042 0.27438 0.47747 0.09684 -0.00431 0.00566 0.00957 0.00747 0.27335 0.47274 0.07287 -0.00806 0.01303 0.00465 0.00499 0.27259 0.48453 0.10319 -0.01013 0.00635 0.00461 0.01055 0.27300 0.47346 0.08008 -0.01599 0.00509 0.01032 0.00651 0.27297 0.48641 0.10822 -0.01022 0.00609 0.00468 0.01066 0.27324 0.47452 0.08570 -0.01055 0.01290 0.00469 0.00491 0.27272 0.48453 0.10382 0.00135 0.00545 0.00491 0.01117 0.27329 0.47531 0.07852 -0.01025 0.00496 0.01002 0.00686 0.27441 0.48099 0.10418 -0.00522 0.00586 0.00973 0.00698 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 C C C C C C H H H H N B C H H H C H H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.361713 -0.073406 0.051054 -0.465215 -0.059381 -0.542597 0.188057 0.191590 0.141217 0.187371 0.481411 -0.689739 -0.259416 0.120324 0.145089 0.173637 -0.263849 0.179071 0.122321 0.065237 0.004882 0.093990 -0.420873 -0.489365 -0.532878 0.113278 0.140629 0.128741 0.175201 0.099872 0.111149 0.126930 0.128720 0.162205 0.046932 -0.517009 -0.431532 -0.543291 0.132925 0.166443 0.128313 0.167514 0.121193 0.154581 0.116033 0.161286 0.123065 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 22 23 24 25 35 36 37 38 C C C C C C N B C C C C C C C C C C -0.173656 0.118185 0.051054 -0.465215 0.081837 -0.355227 0.481411 -0.684856 0.179634 0.102781 0.093990 -0.038225 -0.103143 -0.115023 0.046932 -0.089328 0.011756 -0.142907 -1.00000 286.036 -6.300 272.716 9.610 -0.587 233.135 257.481 1.133 260.523 8.296 1.599 217.407 -0.0005 -0.0004 -0.0004 5.5227 25.4527 31.1779 70.2781 72.0481 85.0279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.1379 71.4403 84.4650 104.7936 115.2469 138.4221 151.3095 174.3638 220.4076 233.3082 241.9486 252.4721 259.0736 269.7351 280.5752 287.4838 299.9080 306.6079 320.0906 325.1458 327.6006 338.4360 348.3354 360.8068 383.3297 397.5785 410.7448 416.7794 425.6668 467.7930 490.5968 537.7207 545.7299 556.7616 589.7387 635.8628 720.5595 737.3404 752.0592 769.1314 811.4790 811.7424 860.3789 875.3814 897.8637 935.9253 940.1975 943.4032 948.5870 951.4640 956.7176 959.5541 992.9734 996.2393 1018.6525 1032.9658 1037.5077 1048.0438 1073.0464 1084.7988 1086.5346 1123.9124 1127.5344 1153.0846 1159.0711 1177.1754 1180.9104 1192.9447 1210.0183 1220.2624 1224.2530 1227.7953 1230.6464 1236.7511 1261.3856 1305.8823 1322.3991 1359.8419 1378.3933 1384.0935 1384.7507 1386.6943 1406.1728 1413.6133 1442.7644 1465.9585 1471.5968 1475.9680 1479.0899 1480.0098 1483.4931 1485.5084 1487.4220 1492.1227 1494.6561 1495.4707 1496.6472 1502.1343 1508.5961 1513.1774 1516.8566 1520.1574 1522.1521 1527.3120 1626.4754 1647.8697 2367.7662 2901.9872 2911.8159 2963.8780 2967.8884 2968.9875 2969.6712 2975.0474 2980.1701 3051.1277 3051.8904 3053.7801 3058.1744 3063.2976 3064.7908 3069.9575 3075.3197 3093.2088 3101.8607 3104.3304 3108.0075 3115.1791 3118.1801 3123.2656 3156.5906 3173.8469 3177.1294 3190.5876 3197.0181 2.9156 3.6549 3.0048 2.6637 3.0224 2.6122 3.3268 3.7237 1.8708 1.5612 1.8544 1.8779 1.7397 1.5750 2.0169 1.9131 1.7187 1.5008 1.3186 1.6274 1.1118 1.1705 1.1962 2.5346 2.3899 2.3320 2.2342 2.1282 1.9976 2.5118 3.3723 2.5825 3.1175 3.3683 3.2785 5.4743 3.2381 2.4711 4.4017 1.9167 3.4512 3.4556 2.4982 1.6433 2.2948 1.5373 1.6836 1.6990 1.7149 1.2827 1.2891 1.3823 3.0742 1.3093 1.3417 1.3469 1.3691 1.3948 2.0440 2.4812 1.4214 1.3852 1.4579 1.3698 1.7929 1.3920 1.7591 1.2550 2.6117 2.3146 2.5138 2.6793 2.5031 2.2297 3.1663 2.6864 2.5490 2.7388 1.2450 1.2382 1.2398 1.2355 1.2247 1.2226 1.1589 1.4457 1.3008 1.1951 1.0597 1.0545 1.0546 1.0510 1.0502 1.0717 1.1112 1.0712 1.0736 1.0553 1.0559 1.0695 1.0553 1.1234 1.5794 1.1507 5.6564 5.3750 1.0809 1.0620 1.0620 1.0526 1.0544 1.0532 1.0530 1.0545 1.0545 1.0847 1.0715 1.0818 1.0787 1.0799 1.0795 1.0801 1.0760 1.1010 1.0998 1.0998 1.0961 1.0993 1.0994 1.0947 1.0841 1.0904 1.0921 1.0912 1.0945 0.0085 0.0110 0.0126 0.0172 0.0237 0.0295 0.0449 0.0667 0.0535 0.0501 0.0640 0.0705 0.0688 0.0675 0.0935 0.0932 0.0911 0.0831 0.0796 0.1014 0.0703 0.0790 0.0855 0.1944 0.2069 0.2172 0.2221 0.2178 0.2133 0.3238 0.4782 0.4399 0.5470 0.6152 0.6718 1.3041 0.9906 0.7916 1.4668 0.6681 1.3390 1.3416 1.0896 0.7419 1.0900 0.7934 0.8769 0.8909 0.9091 0.6841 0.6952 0.7499 1.7859 0.7656 0.8202 0.8468 0.8683 0.9026 1.3866 1.7203 0.9887 1.0310 1.0920 1.0731 1.4191 1.1365 1.4454 1.0523 2.2530 2.0307 2.2199 2.3797 2.2336 2.0094 2.9683 2.6991 2.6263 2.9839 1.3937 1.3975 1.4007 1.3998 1.4268 1.4394 1.4213 1.8305 1.6597 1.5339 1.3659 1.3609 1.3674 1.3664 1.3689 1.4058 1.4626 1.4115 1.4168 1.4029 1.4159 1.4428 1.4306 1.5295 2.1560 1.5816 8.8163 8.5995 3.5702 5.2697 5.3051 5.4481 5.4720 5.4700 5.4713 5.4990 5.5180 5.9493 5.8798 5.9437 5.9440 5.9706 5.9741 5.9978 5.9959 6.2066 6.2344 6.2445 6.2383 6.2855 6.2982 6.2915 6.3641 6.4716 6.4949 6.5450 6.5909 0.6215 0.3009 0.5585 0.2342 0.6474 1.6245 1.1649 0.4838 1.3338 0.9444 0.3431 0.4548 0.1004 0.2667 0.4743 0.6945 1.4405 0.3639 0.0394 0.1804 1.7733 0.0878 0.1859 0.6154 0.4445 0.4225 0.1376 0.1368 0.1347 3.4586 1.2946 1.2053 6.2141 4.8714 8.0495 2.2492 11.7467 28.1333 5.8821 37.8124 1.2432 3.8785 12.2961 14.4796 33.6895 0.9657 0.7791 2.0918 0.9079 0.3982 1.3905 1.6386 48.1998 1.0414 11.6327 1.4935 1.2854 2.0680 36.0807 18.3278 11.0065 27.4401 23.1925 57.4512 9.8514 5.4193 38.1105 7.5884 0.2233 0.4122 1.3351 2.7901 11.9441 20.4922 16.3135 16.0830 19.5258 59.4692 1.6945 12.2516 7.5864 4.6005 22.9498 7.3943 1.1995 12.9142 3.5073 2.1056 3.0123 6.4060 10.6504 1.0090 5.7049 5.0880 10.7916 10.2680 5.0614 8.2822 5.2848 7.3257 22.8595 22.2273 26.3215 33.1240 8.2724 33.7547 293.2176 123.9140 291.0292 38.5428 50.6612 43.5393 140.6389 529.8159 195.6509 43.8988 75.0379 94.3967 63.5849 20.7730 98.4575 97.8080 54.1706 38.3692 77.7784 18.0819 64.5441 66.8517 33.2181 61.4414 2.3895 39.7211 5.3593 66.9000 31.7104 0.02 -0.03 0.04 0.01 -0.01 0.08 -0.00 -0.01 0.05 -0.00 -0.02 -0.03 0.01 -0.04 -0.08 0.02 -0.04 -0.05 0.03 -0.04 0.07 0.01 -0.01 0.12 0.01 -0.04 -0.14 0.03 -0.06 -0.09 -0.01 -0.01 -0.04 0.00 0.02 0.05 -0.00 -0.03 -0.08 -0.02 -0.03 -0.12 -0.01 -0.03 -0.08 0.03 -0.05 -0.08 -0.05 0.01 -0.04 -0.08 0.03 -0.05 -0.06 -0.02 -0.06 -0.02 0.04 -0.03 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