Gaussian 16 GINC-IRENE6069 PENASFRA tbu_indole_prot AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 241.01029999999986 1 1 AuxInfo=1/0/N:19,25,29,33,38,42,46,15,6,7,4,2,5,8,3,1,24,37,14,12/E:(2,3,4,5,6,7)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.4/rA:49nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;s14;s37;s38;s38;s38;s37;s42;s42;s42;s37;s46;s46;s46;/rC:-.316,-.1676,.0973;.3274,.1324,1.2359;2.0479,-.2872,-.2334;3.3145,-.4185,-.7573;4.3968,-.155,.088;4.1415,.2087,1.415;2.8516,.3294,1.9221;1.7769,.077,1.0768;3.4781,-.7075,-1.7903;4.9841,.4043,2.0707;2.6907,.6157,2.9548;.7723,-.5365,-.9031;-.1759,.4296,2.1444;-1.8277,-.0586,-.484;.6481,-1.9483,-1.3748;.762,-2.5955,-.5073;-.3391,-2.0661,-1.8136;1.4306,-2.145,-2.1061;5.8093,-.2338,-.429;5.8799,-.8938,-1.2958;6.1652,.755,-.7341;6.49,-.6061,.3394;.6395,.0844,-1.7058;-2.103,1.5748,-.7624;-1.0539,2.0848,-1.7699;-.0435,2.0875,-1.3364;-1.0473,1.4769,-2.6831;-1.2555,3.1225,-2.0691;-1.9977,2.4844,.4728;-1.0121,2.4152,.9444;-2.147,3.5368,.1921;-2.7461,2.2419,1.2297;-3.4833,1.8033,-1.3944;-3.5915,2.8426,-1.7371;-3.6449,1.1461,-2.2552;-4.2864,1.6167,-.6761;-2.8951,-.9797,.4037;-4.1606,-1.302,-.4105;-4.8194,-1.9847,.1459;-4.7436,-.4105,-.6478;-3.9013,-1.7866,-1.3579;-2.2497,-2.3382,.7361;-1.9259,-2.8545,-.1752;-1.377,-2.2312,1.3881;-2.9645,-2.9986,1.2468;-3.338,-.3428,1.7296;-2.4846,-.0459,2.3496;-3.9495,.5482,1.5608;-3.9434,-1.0447,2.3212; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_indole_prot.log nprocshared=128 mem=30GB chk=tbu_indole_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 tbu_indole_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 15 15 15 19 19 19 24 24 24 25 25 25 29 29 29 33 33 33 37 37 37 38 38 38 42 42 42 46 46 46 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 37 16 17 18 20 21 22 25 29 33 26 27 28 30 31 32 34 35 36 38 42 46 39 40 41 43 44 45 47 48 49 1.3418 1.5235 1.6233 1.4593 1.0802 1.3769 1.3866 1.4621 1.3983 1.085 1.3995 1.5062 1.3913 1.0853 1.3903 1.0836 1.4937 1.0235 1.6797 1.666 1.0883 1.0868 1.0889 1.0918 1.0944 1.0919 1.5413 1.5376 1.5353 1.0995 1.0971 1.0985 1.0948 1.0994 1.0917 1.0997 1.0951 1.0934 1.539 1.5403 1.5362 1.0998 1.0913 1.0953 1.0963 1.0946 1.0991 1.0958 1.0937 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 24 12 12 12 16 16 17 5 5 5 20 20 21 14 14 14 25 25 29 24 24 24 26 26 27 24 24 24 30 30 31 24 24 24 34 34 35 14 14 14 38 38 42 37 37 37 39 39 40 37 37 37 43 43 44 37 37 37 47 47 48 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 23 15 23 23 24 37 37 16 17 18 17 18 18 20 21 22 21 22 22 25 29 33 29 33 33 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 42 46 42 46 46 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 105.5955 137.3355 116.5131 112.0402 123.4924 124.3934 124.3563 127.7324 107.8829 117.6445 121.762 120.5916 118.7524 120.5676 120.668 122.4935 118.5595 118.947 118.6448 120.52 120.8351 107.8834 133.9971 118.1041 106.3309 112.1385 105.9906 112.2303 111.6507 108.3528 106.0983 111.6384 121.3963 107.5607 107.7884 108.8547 110.6344 110.6492 111.2217 111.3938 110.6966 111.1594 107.688 108.1929 107.5507 108.5811 115.5216 111.1226 106.4241 107.0737 107.709 111.6303 111.3987 111.455 108.903 105.8799 107.3235 111.7357 110.598 112.2502 107.0191 107.7328 107.2486 110.9421 111.5256 111.3775 107.9225 107.0887 107.7893 111.1467 109.5207 114.5469 105.9001 107.839 107.4706 110.7935 112.5355 110.8344 107.2803 107.7433 107.4403 111.0824 112.1107 110.9613 107.7978 107.1795 107.4892 112.0904 111.4532 111.0068 107.5778 107.2968 107.1711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 12 12 14 14 2 2 2 14 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 23 23 23 1 1 1 37 37 37 1 1 1 24 24 24 14 14 14 29 29 29 33 33 33 14 14 14 25 25 25 33 33 33 14 14 14 25 25 25 29 29 29 14 14 14 42 42 42 46 46 46 14 14 14 38 38 38 46 46 46 14 14 14 38 38 38 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 2 2 2 2 12 12 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 37 37 37 37 37 37 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 8 13 8 13 3 15 23 3 15 23 24 37 24 37 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 25 29 33 25 29 33 38 42 46 38 42 46 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 3.4272 -179.5803 -167.2289 9.7635 -5.0831 117.9293 -124.0236 167.8537 -69.1339 48.9132 71.9196 -62.3322 -98.0157 127.7326 -0.4237 178.0695 -177.3841 1.1091 -0.5755 179.9244 -178.3966 2.1033 178.8591 0.0879 -2.9516 178.2773 -176.9839 60.0614 -61.823 4.9062 -118.0486 120.067 0.7881 -177.9625 -179.7057 1.5437 -0.569 179.488 178.1803 -1.7627 -24.541 95.2503 -145.285 156.7325 -83.4763 35.9885 0.0763 -179.8429 -179.9809 0.0999 -178.2049 0.1694 1.7141 -179.9117 -61.727 57.5955 178.3441 57.8913 177.2138 -62.0376 -178.3623 -59.0398 61.7088 59.2291 -60.1803 176.7407 -172.0323 68.5583 -54.5208 -158.7799 -42.1141 78.689 74.9502 -168.3839 -47.5809 -67.9336 54.0519 173.8953 57.0243 179.0098 -61.1468 172.0029 -66.0116 53.8318 58.3479 177.4552 -62.8082 -62.2398 56.8675 176.6041 -176.787 -57.6796 62.0569 -170.0276 -49.6863 70.7835 -51.6032 68.7382 -170.792 62.5116 -177.147 -56.6772 174.8541 -65.0415 55.2963 55.9915 176.0959 -63.5663 -58.8176 61.2867 -178.3755 -55.9827 64.6956 -175.105 63.9495 -175.3723 -55.1729 179.0108 -60.3109 59.8885 -53.3156 67.3269 -173.2874 -177.6215 -56.979 62.4067 68.6126 -170.7449 -51.3592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00208 0.00251 0.00302 0.00349 0.00415 0.00490 0.00586 0.00752 0.01261 0.01443 0.01572 0.01806 0.01862 0.01993 0.02074 0.02121 0.02196 0.02208 0.02226 0.02311 0.02548 0.02814 0.03700 0.04123 0.04367 0.04870 0.04992 0.05122 0.05180 0.05224 0.05261 0.05442 0.05505 0.05617 0.05634 0.05668 0.05702 0.05750 0.05822 0.05965 0.06111 0.06416 0.06603 0.06989 0.07137 0.07316 0.07491 0.08125 0.13699 0.14151 0.15052 0.15502 0.15605 0.15640 0.15665 0.15780 0.15860 0.15938 0.15988 0.15990 0.15997 0.15999 0.16004 0.16011 0.16012 0.16025 0.16039 0.16057 0.16091 0.16098 0.16168 0.16243 0.16362 0.16496 0.16553 0.16698 0.17275 0.17323 0.18127 0.18280 0.19611 0.20520 0.22206 0.22419 0.22822 0.23260 0.23727 0.24381 0.24785 0.25571 0.28313 0.28451 0.28773 0.28902 0.29506 0.29826 0.30294 0.31674 0.32006 0.33352 0.33659 0.33710 0.33719 0.33763 0.33780 0.33849 0.33871 0.34017 0.34192 0.34239 0.34260 0.34333 0.34354 0.34398 0.34478 0.34601 0.34642 0.34878 0.34934 0.35072 0.35151 0.35313 0.35390 0.35554 0.35601 0.35783 0.35839 0.36244 0.36987 0.38985 0.41510 0.43250 0.43862 0.45851 0.46176 0.46924 0.49005 0.54474 0.59465 0.75672 -8.11408031e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.53448 2.84117 2.99813 2.75295 2.04116 2.60077 2.61548 2.77486 2.64296 2.04922 2.64909 2.84215 2.62398 2.04933 2.62593 2.04648 2.82681 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-3.14007 -1.00991 1.08755 -3.10738 1.08895 -3.09677 -1.00852 -3.07802 -0.98056 1.10769 0.24329 -1.75968 2.44101 -2.91635 1.36386 -0.71863 -1.65841 0.34701 2.56015 1.50109 -2.77668 -0.56354 -0.95738 1.23236 -3.00894 1.00607 -3.08739 -1.04550 3.04785 -1.04560 0.99629 0.96539 3.03046 -1.16855 -1.15492 0.91015 2.99432 3.12253 -1.09559 0.98858 3.02498 -1.18925 0.93366 -0.98404 1.08491 -3.07537 1.01563 3.08458 -1.07570 3.11959 -1.08338 1.06676 1.01223 3.09244 -1.04060 -0.99778 1.08243 -3.05062 -0.93534 1.19679 -3.02065 1.01220 -3.13885 -1.07311 3.04597 -1.10509 0.96066 -1.20368 0.92665 3.01639 3.08792 -1.06494 1.02480 1.07705 -3.07581 -0.98607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000204 0.000051 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.712380e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 15 15 15 19 19 19 24 24 24 25 25 25 29 29 29 33 33 33 37 37 37 38 38 38 42 42 42 46 46 46 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 37 16 17 18 20 21 22 25 29 33 26 27 28 30 31 32 34 35 36 38 42 46 39 40 41 43 44 45 47 48 49 1.3412 1.5035 1.5865 1.4568 1.0801 1.3763 1.3841 1.4684 1.3986 1.0844 1.4018 1.504 1.3886 1.0845 1.3896 1.083 1.4959 1.0246 1.6025 1.5959 1.088 1.0891 1.0881 1.0907 1.0939 1.0916 1.5412 1.5549 1.5387 1.0971 1.0984 1.0939 1.0961 1.0951 1.0892 1.0951 1.0948 1.0888 1.5572 1.539 1.5379 1.095 1.0918 1.095 1.0921 1.0942 1.0946 1.0933 1.0892 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 24 12 12 12 16 16 17 5 5 5 20 20 21 14 14 14 25 25 29 24 24 24 26 26 27 24 24 24 30 30 31 24 24 24 34 34 35 14 14 14 38 38 42 37 37 37 39 39 40 37 37 37 43 43 44 37 37 37 47 47 48 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 23 15 23 23 24 37 37 16 17 18 17 18 18 20 21 22 21 22 22 25 29 33 29 33 33 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 42 46 42 46 46 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 107.1613 130.1121 122.2686 111.2402 124.2834 124.4719 124.3176 127.2816 108.4006 117.1766 122.2672 120.5503 119.1471 120.5035 120.3395 122.479 118.5354 118.9857 118.148 120.7657 121.086 107.7195 133.5432 118.7309 105.462 112.7184 107.4102 114.0959 108.9202 107.9967 117.4897 116.5986 125.9042 108.0349 108.717 108.8934 110.6912 110.6073 109.8382 111.4867 110.3569 110.9955 107.9324 108.3912 107.5363 115.5624 102.2182 115.9461 106.1393 106.6839 109.7392 112.3222 112.5007 109.8863 110.5168 105.8494 105.3148 111.994 108.9151 112.5471 107.1398 108.2739 107.7458 109.5428 111.2704 113.3128 107.3525 107.3402 107.7756 101.2928 114.987 117.1622 106.9505 108.9157 106.8747 108.4873 112.9408 112.1917 107.5972 106.698 108.639 112.4398 111.7992 109.4757 108.3656 107.5514 106.9759 111.0842 113.6694 109.3451 108.0095 107.2753 107.1938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 12 12 14 14 2 2 2 14 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 23 23 23 1 1 1 37 37 37 1 1 1 24 24 24 14 14 14 29 29 29 33 33 33 14 14 14 25 25 25 33 33 33 14 14 14 25 25 25 29 29 29 14 14 14 42 42 42 46 46 46 14 14 14 38 38 38 46 46 46 14 14 14 38 38 38 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 2 2 2 2 12 12 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 37 37 37 37 37 37 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 8 13 8 13 3 15 23 3 15 23 24 37 24 37 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 25 29 33 25 29 33 38 42 46 38 42 46 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 1.0241 -179.7212 -171.1868 8.0679 -0.3322 124.7702 -116.3926 172.6267 -62.2709 56.5663 117.0367 -62.0262 -54.1541 126.783 -1.3743 179.5876 179.3726 0.3345 -0.2622 -179.3898 179.5549 0.4273 -179.0549 0.1501 1.0984 -179.6966 179.6534 55.4131 -65.323 -0.5058 -124.746 114.5179 0.32 -178.5398 179.4634 0.6036 -0.2911 179.6846 178.5706 -1.4537 -17.9619 101.9714 -138.9091 163.192 -76.8747 42.2447 0.1732 179.9913 -179.8023 0.0158 178.8596 -0.0955 -0.9579 -179.913 -57.8612 62.3144 -178.0373 62.3948 -177.4297 -57.7813 -176.3559 -56.1803 63.468 13.9374 -100.8247 139.8568 -167.0971 78.1408 -41.1777 -95.0179 19.8838 146.6871 86.0084 -159.0899 -32.2866 -54.853 70.6093 -172.3997 57.6442 -176.8936 -59.9025 174.6305 -59.9073 57.0838 55.3114 173.6307 -66.9546 -66.1733 52.146 171.5608 178.9059 -62.7748 56.64 173.32 -68.1383 53.4956 -56.3809 62.1609 -176.2053 58.1919 176.7336 -61.6325 178.7431 -62.0696 61.1243 58.0009 177.1881 -59.618 -57.1645 62.0228 -174.7833 -53.5902 68.5721 -173.0699 57.9957 -179.842 -61.484 174.5216 -63.3161 55.0419 -68.9663 53.0927 172.8257 176.9237 -61.0173 58.7157 61.7094 -176.2316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 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 6 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 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.01029999999986 AuxInfo=1/0/N:19,25,29,33,38,42,46,15,6,7,4,2,5,8,3,1,24,37,14,12/E:(2,3,4,5,6,7)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.4/rA:49nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;s14;s37;s38;s38;s38;s37;s42;s42;s42;s37;s46;s46;s46;/rC:-.316,-.1676,.0973;.3274,.1324,1.2359;2.0479,-.2872,-.2334;3.3145,-.4185,-.7573;4.3968,-.155,.088;4.1415,.2087,1.4151;2.8516,.3294,1.9221;1.7769,.077,1.0768;3.4781,-.7075,-1.7903;4.9841,.4043,2.0707;2.6907,.6157,2.9548;.7723,-.5365,-.9031;-.1759,.4296,2.1444;-1.8277,-.0586,-.484;.6481,-1.9483,-1.3748;.762,-2.5955,-.5073;-.3391,-2.0661,-1.8136;1.4306,-2.145,-2.1061;5.8093,-.2338,-.429;5.8799,-.8938,-1.2958;6.1652,.755,-.7341;6.49,-.6062,.3394;.6395,.0844,-1.7058;-2.103,1.5748,-.7624;-1.0539,2.0848,-1.7699;-.0435,2.0876,-1.3364;-1.0473,1.4769,-2.6831;-1.2555,3.1224,-2.0691;-1.9977,2.4843,.4728;-1.0121,2.4152,.9444;-2.147,3.5368,.1921;-2.7461,2.2419,1.2297;-3.4833,1.8033,-1.3944;-3.5915,2.8426,-1.7371;-3.6449,1.1461,-2.2552;-4.2864,1.6167,-.6761;-2.8951,-.9797,.4037;-4.1606,-1.302,-.4105;-4.8194,-1.9847,.1459;-4.7436,-.4105,-.6478;-3.9013,-1.7866,-1.358;-2.2497,-2.3382,.7361;-1.9259,-2.8545,-.1752;-1.377,-2.2312,1.3881;-2.9645,-2.9986,1.2468;-3.338,-.3428,1.7296;-2.4847,-.0459,2.3496;-3.9495,.5482,1.5608;-3.9434,-1.0447,2.3212; 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0.01408 1.13298 0.85355 0.19442 0.15113 0.09858 0.66560 0.41252 0.32009 0.21839 0.35248 -0.00089 -0.00754 0.02314 -0.08347 0.21628 0.32030 0.05990 0.01215 0.01494 0.01949 0.03295 0.03055 1.10441 0.88474 0.23170 0.19644 0.20690 0.74181 0.54352 0.47809 0.50021 0.54337 0.36247 0.23235 0.25039 0.12598 -0.00813 -0.02338 0.02066 0.00539 0.01317 0.01790 0.01437 0.00483 0.26948 0.46519 -0.03039 -0.02073 0.00448 0.01111 0.00587 0.27035 0.46628 -0.01205 0.03103 0.01262 0.00382 0.00566 0.27036 0.46417 0.00716 -0.01076 0.00862 0.00386 0.00936 1.10423 0.88502 0.20790 0.22108 0.21942 0.73134 0.50853 0.52598 0.52037 0.49361 0.21886 0.35931 0.31364 0.06199 0.00224 0.01609 0.00801 0.01090 0.00823 0.00493 0.00784 0.01148 0.27072 0.48339 0.04427 -0.00486 0.00442 0.00577 0.01268 0.26782 0.47783 0.01146 -0.00540 0.00672 0.01125 0.00497 0.26944 0.47712 0.04056 0.00897 0.00783 0.00872 0.00634 0.25994 0.37232 0.01265 -0.11089 0.00824 0.02151 0.01122 1.10442 0.88507 0.20328 0.21639 0.20249 0.72057 0.49456 0.52349 0.50056 0.52184 0.29670 0.33541 0.27333 -0.36684 -0.04436 0.14119 0.03563 0.01084 0.01761 0.01543 0.01211 0.01179 1.10431 0.88487 0.21258 0.21626 0.21310 0.73209 0.50308 0.50927 0.50140 0.52114 0.30854 0.38106 0.31542 0.05189 -0.01945 0.01891 0.00173 0.00499 0.01223 0.01202 0.01072 0.00693 0.27138 0.48441 0.04134 -0.00348 0.00948 0.00548 0.00759 0.27161 0.49209 0.03560 0.03507 0.00520 0.00699 0.01042 0.27063 0.46452 0.02321 -0.02384 0.00521 0.01104 0.00574 1.10431 0.88487 0.21910 0.20881 0.21358 0.73227 0.51510 0.49856 0.50784 0.51671 0.35032 0.32461 0.28556 0.17216 0.02167 0.02495 0.00372 0.00514 0.01503 0.00919 0.01172 0.00424 0.27079 0.48109 0.03895 -0.03243 0.00916 0.00494 0.00808 0.26992 0.47349 0.04091 -0.00363 0.00510 0.01138 0.00572 0.27265 0.46897 0.04492 0.01309 0.01072 0.00548 0.00692 1.10429 0.88489 0.21179 0.21934 0.21224 0.73250 0.50381 0.51506 0.50350 0.49232 0.27273 0.36131 0.29649 0.00306 -0.00250 0.00696 -0.00287 0.00559 0.01068 0.01244 0.00998 0.00740 0.27114 0.47549 0.04733 -0.00672 0.00497 0.01120 0.00579 0.27207 0.48126 0.04356 -0.02215 0.00485 0.00764 0.00942 0.27335 0.47819 0.05091 -0.00672 0.01042 0.00625 0.00665 1.10441 0.88505 0.21239 0.21069 0.19943 0.72060 0.51176 0.51230 0.49521 0.52935 0.32395 0.33249 0.26081 -0.23829 -0.04806 -0.00065 -0.01546 0.01285 0.01354 0.01735 0.01064 0.01379 1.10432 0.88486 0.21588 0.21092 0.21381 0.73328 0.50932 0.50255 0.50834 0.51616 0.35561 0.33091 0.28970 0.13621 0.01014 0.00155 0.01198 0.00851 0.00923 0.01115 0.00336 0.01349 0.26936 0.46979 0.03587 -0.01414 0.00805 0.00884 0.00528 0.27244 0.46900 0.04028 -0.00019 0.00646 0.00676 0.00950 0.27241 0.48091 0.05654 0.00021 0.01009 0.00676 0.00554 1.10430 0.88490 0.21910 0.21268 0.21153 0.73346 0.51403 0.50398 0.50268 0.49240 0.34098 0.32816 0.27832 0.04788 -0.02085 0.01847 0.01075 0.00908 0.00717 0.01253 0.00396 0.01381 0.27327 0.47747 0.05280 -0.02376 0.01060 0.00649 0.00531 0.27258 0.48266 0.04923 0.00800 0.00519 0.00684 0.01004 0.27159 0.47401 0.04843 -0.00359 0.00828 0.00845 0.00520 1.10429 0.88490 0.20775 0.21931 0.21668 0.73246 0.49826 0.51433 0.50953 0.49020 0.26492 0.34152 0.32365 0.17138 0.00605 -0.01845 -0.02401 0.00569 0.00899 0.01256 0.00544 0.01350 0.27219 0.47854 0.04374 -0.00001 0.00466 0.00750 0.00992 0.27376 0.48185 0.05530 0.01125 0.00692 0.00758 0.00874 0.27156 0.47562 0.05018 0.00174 0.00730 0.00916 0.00550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C C C C C C C H H H N H B C H H H C H H H H C C H H H C H H H C H H H C C H H H C H H H C H H H -0.240472 -0.444055 -0.343312 -0.509319 0.461624 -0.519627 -0.289738 0.242599 0.213564 0.248581 0.246859 0.531830 0.329124 -0.037537 -0.447168 0.294983 0.222280 0.247221 -0.440989 0.183607 0.225347 0.181019 0.425002 -0.111509 -0.503088 0.183797 0.143016 0.243498 -0.629464 0.219417 0.197110 0.177233 -0.361007 0.190800 0.203350 0.180947 -0.064158 -0.581268 0.216953 0.195757 0.167550 -0.429317 0.197817 0.165455 0.187627 -0.488943 0.183462 0.154604 0.178942 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 70 71 72 73 74 75 76 77 78 79 O O O O O V V V V V -0.449128 -0.424681 -0.412494 -0.408657 -0.370186 -0.064519 -0.023359 -0.007451 -0.003173 0.010026 1.287193 1.417856 1.299209 1.175147 1.260573 1.246324 1.204439 1.075046 0.373198 0.173866 7.790037547098D+02 3.9011 -0.7079 -2.5116 4.6934 -82.2539 -117.5195 -103.3521 -4.5663 -1.0226 1.0736 18.7879 -16.4777 -2.3102 -4.5663 -1.0226 1.0736 137.4470 12.3184 -11.5809 -19.2243 -15.2338 -1.9568 25.9369 -4.8869 -16.4185 3.9424 -5579.7203 -1251.9598 -1195.6431 223.3092 35.6199 297.0910 140.9385 48.8813 165.3879 -1297.8964 -1212.0434 -428.0227 29.7555 6.1766 81.5657 0 -782.7564885 6.516E-9 5.533E-6 13.9683493,-12.2507488,-1.7176005,-3.3949577,-0.7603089,0.7982002 C01 [X(C18H29B1N1)] 1.490134 -0.2502201 -1.0292554 -0.000001334 0.000003767 0.000004151 -0.000001651 0.000002136 0.000000382 -0.000000324 0.000000917 0.000005207 0.000003127 -0.000004697 0.000005894 0.000000372 0.000000505 0.000007325 -0.000002641 0.000004569 0.000009449 -0.000001303 0.000005187 0.000005966 -0.000001995 0.000007194 0.000002703 0.000002783 -0.000006436 0.000006599 -0.000002220 0.000006594 0.000008997 -0.000004155 0.000011372 0.000005743 0.000000780 -0.000004313 0.000000691 -0.000003012 0.000009286 0.000001284 -0.000000416 0.000001689 -0.000004531 0.000003367 -0.000006158 0.000005445 0.000003298 -0.000003770 0.000009452 0.000003133 -0.000007474 0.000003212 0.000003477 -0.000008212 0.000006082 -0.000000542 -0.000001033 0.000010346 0.000002575 -0.000006191 0.000011022 0.000001492 -0.000001991 0.000007612 0.000000416 -0.000000723 0.000013776 0.000000260 -0.000004337 -0.000000518 -0.000000416 -0.000005026 -0.000009098 0.000002145 -0.000006132 -0.000010049 0.000001198 -0.000003252 -0.000007914 0.000002948 -0.000008002 -0.000006594 0.000002433 -0.000006233 -0.000012199 -0.000000626 0.000001756 -0.000010952 -0.000001981 0.000004531 -0.000011197 -0.000000677 0.000000697 -0.000015578 -0.000001904 0.000003414 -0.000011999 0.000002811 -0.000004929 -0.000009517 0.000002599 -0.000006847 -0.000012678 0.000003212 -0.000008661 -0.000005824 0.000000959 -0.000004915 -0.000008011 0.000000783 0.000003208 0.000001449 0.000000013 -0.000000859 0.000000252 0.000000299 -0.000000719 0.000004138 0.000001430 -0.000003938 0.000000168 0.000001078 -0.000002752 0.000005356 -0.000002679 0.000006027 0.000004305 -0.000004235 0.000006096 0.000005444 -0.000003835 0.000010187 0.000001481 -0.000003057 0.000007670 0.000005012 -0.000001318 0.000004649 -0.000005999 -0.000003069 0.000008028 -0.000006392 -0.000000905 0.000002705 -0.000007974 -0.000002693 0.000005416 -0.000001917 241.01029999999986 AuxInfo=1/0/N:19,25,29,33,38,42,46,15,6,7,4,2,5,8,3,1,24,37,14,12/E:(2,3,4,5,6,7)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.4/rA:49nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;s14;s37;s38;s38;s38;s37;s42;s42;s42;s37;s46;s46;s46;/rC:-.221,-.0594,.3076;.5182,-.1358,1.4241;2.0649,-.2573,-.2665;3.2638,-.3664,-.9334;4.4218,-.4595,-.1546;4.308,-.4446,1.2426;3.0845,-.3344,1.8899;1.9373,-.2397,1.1115;3.3262,-.3671,-2.016;5.2118,-.5225,1.8368;3.0288,-.3258,2.9713;.726,-.1379,-.8576;.1129,-.1103,2.425;-1.7663,.2494,.1239;.379,-1.2371,-1.811;.3809,-2.1748,-1.2591;-.6067,-1.0387,-2.2292;1.1203,-1.2599,-2.6072;5.7746,-.5486,-.8057;5.6954,-.8435,-1.8528;6.2805,.4204,-.7661;6.4095,-1.2724,-.2911;.6642,.7511,-1.3633;-2.1648,1.5723,-.6879;-1.0244,2.2296,-1.4896;-.1519,2.4556,-.8641;-.7276,1.6342,-2.3636;-1.3588,3.1894,-1.8939;-2.5181,2.5658,.4549;-1.6971,2.6742,1.173;-2.7007,3.5548,.0217;-3.4133,2.2723,1.0015;-3.3597,1.4387,-1.6481;-3.6151,2.423,-2.0545;-3.1178,.7885,-2.4951;-4.2544,1.0428,-1.1702;-2.7853,-.7826,.7898;-3.0935,-1.7247,-.4112;-3.7798,-2.5074,-.0713;-3.5702,-1.2076,-1.2463;-2.1958,-2.2319,-.7801;-2.1875,-1.6585,1.9052;-1.2878,-2.1872,1.583;-1.9422,-1.0714,2.7954;-2.9211,-2.4112,2.2108;-4.1082,-.2138,1.3295;-3.9373,.4116,2.2098;-4.6607,.3762,.5994;-4.7587,-1.0388,1.638; Gaussian 16 GINC-IRENE6069 PENASFRA tbu_indole_prot AS64L-G16RevC.02 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 0 0 241.01029999999986 AuxInfo=1/0/N:19,25,29,33,38,42,46,15,6,7,4,2,5,8,3,1,24,37,14,12/E:(2,3,4,5,6,7)(17,18)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.4/rA:49nC3C3C3C3C3C3C3C3HHHN4HBCHHHCHHHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s24;s25;s25;s25;s24;s29;s29;s29;s24;s33;s33;s33;s14;s37;s38;s38;s38;s37;s42;s42;s42;s37;s46;s46;s46;/rC:-.221,-.0594,.3076;.5182,-.1358,1.4241;2.0649,-.2573,-.2665;3.2638,-.3664,-.9334;4.4218,-.4595,-.1546;4.308,-.4446,1.2426;3.0845,-.3344,1.8899;1.9373,-.2397,1.1115;3.3262,-.3671,-2.016;5.2118,-.5225,1.8368;3.0288,-.3258,2.9713;.726,-.1379,-.8576;.1129,-.1103,2.425;-1.7663,.2494,.1239;.379,-1.2371,-1.811;.3809,-2.1748,-1.2591;-.6067,-1.0387,-2.2292;1.1203,-1.2599,-2.6072;5.7746,-.5486,-.8057;5.6954,-.8435,-1.8528;6.2805,.4204,-.7661;6.4095,-1.2724,-.2911;.6642,.7511,-1.3633;-2.1648,1.5723,-.6879;-1.0244,2.2296,-1.4896;-.1519,2.4556,-.8641;-.7276,1.6342,-2.3636;-1.3588,3.1894,-1.8939;-2.5181,2.5658,.4549;-1.6971,2.6742,1.173;-2.7007,3.5548,.0217;-3.4133,2.2723,1.0015;-3.3597,1.4387,-1.6481;-3.6151,2.423,-2.0545;-3.1178,.7885,-2.4951;-4.2544,1.0428,-1.1702;-2.7853,-.7826,.7898;-3.0935,-1.7247,-.4112;-3.7798,-2.5074,-.0713;-3.5702,-1.2076,-1.2463;-2.1958,-2.2319,-.7801;-2.1875,-1.6585,1.9052;-1.2878,-2.1872,1.583;-1.9422,-1.0714,2.7954;-2.9211,-2.4112,2.2108;-4.1082,-.2138,1.3295;-3.9373,.4116,2.2098;-4.6607,.3762,.5994;-4.7587,-1.0388,1.638; tbu_indole_prot Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 15 15 15 19 19 19 24 24 24 25 25 25 29 29 29 33 33 33 37 37 37 38 38 38 42 42 42 46 46 46 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 37 16 17 18 20 21 22 25 29 33 26 27 28 30 31 32 34 35 36 38 42 46 39 40 41 43 44 45 47 48 49 1.3412 1.5035 1.5865 1.4568 1.0801 1.3763 1.3841 1.4684 1.3986 1.0844 1.4018 1.504 1.3886 1.0845 1.3896 1.083 1.4959 1.0246 1.6025 1.5959 1.088 1.0891 1.0881 1.0907 1.0939 1.0916 1.5412 1.5549 1.5387 1.0971 1.0984 1.0939 1.0961 1.0951 1.0892 1.0951 1.0948 1.0888 1.5572 1.539 1.5379 1.095 1.0918 1.095 1.0921 1.0942 1.0946 1.0933 1.0892 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 24 12 12 12 16 16 17 5 5 5 20 20 21 14 14 14 25 25 29 24 24 24 26 26 27 24 24 24 30 30 31 24 24 24 34 34 35 14 14 14 38 38 42 37 37 37 39 39 40 37 37 37 43 43 44 37 37 37 47 47 48 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 23 15 23 23 24 37 37 16 17 18 17 18 18 20 21 22 21 22 22 25 29 33 29 33 33 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 42 46 42 46 46 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 107.1613 130.1121 122.2686 111.2402 124.2834 124.4719 124.3176 127.2816 108.4006 117.1766 122.2672 120.5503 119.1471 120.5035 120.3395 122.479 118.5354 118.9857 118.148 120.7657 121.086 107.7195 133.5432 118.7309 105.462 112.7184 107.4102 114.0959 108.9202 107.9967 117.4897 116.5986 125.9042 108.0349 108.717 108.8934 110.6912 110.6073 109.8382 111.4867 110.3569 110.9955 107.9324 108.3912 107.5363 115.5624 102.2182 115.9461 106.1393 106.6839 109.7392 112.3222 112.5007 109.8863 110.5168 105.8494 105.3148 111.994 108.9151 112.5471 107.1398 108.2739 107.7458 109.5428 111.2704 113.3128 107.3525 107.3402 107.7756 101.2928 114.987 117.1622 106.9505 108.9157 106.8747 108.4873 112.9408 112.1917 107.5972 106.698 108.639 112.4398 111.7992 109.4757 108.3656 107.5514 106.9759 111.0842 113.6694 109.3451 108.0095 107.2753 107.1938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 12 12 14 14 2 2 2 14 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 23 23 23 1 1 1 37 37 37 1 1 1 24 24 24 14 14 14 29 29 29 33 33 33 14 14 14 25 25 25 33 33 33 14 14 14 25 25 25 29 29 29 14 14 14 42 42 42 46 46 46 14 14 14 38 38 38 46 46 46 14 14 14 38 38 38 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 2 2 2 2 12 12 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 37 37 37 37 37 37 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 46 8 13 8 13 3 15 23 3 15 23 24 37 24 37 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 25 29 33 25 29 33 38 42 46 38 42 46 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 49 1.0241 -179.7212 -171.1868 8.0679 -0.3322 124.7702 -116.3926 172.6267 -62.2709 56.5663 117.0367 -62.0262 -54.1541 126.783 -1.3743 179.5876 179.3726 0.3345 -0.2622 -179.3898 179.5549 0.4273 -179.0549 0.1501 1.0984 -179.6966 179.6534 55.4131 -65.323 -0.5058 -124.746 114.5179 0.32 -178.5398 179.4634 0.6036 -0.2911 179.6846 178.5706 -1.4537 -17.9619 101.9714 -138.9091 163.192 -76.8747 42.2447 0.1732 179.9913 -179.8023 0.0158 178.8596 -0.0955 -0.9579 -179.913 -57.8612 62.3144 -178.0373 62.3948 -177.4297 -57.7813 -176.3559 -56.1803 63.468 13.9374 -100.8247 139.8568 -167.0971 78.1408 -41.1777 -95.0179 19.8838 146.6871 86.0084 -159.0899 -32.2866 -54.853 70.6093 -172.3997 57.6442 -176.8936 -59.9025 174.6305 -59.9073 57.0838 55.3114 173.6307 -66.9546 -66.1733 52.146 171.5608 178.9059 -62.7748 56.64 173.32 -68.1383 53.4956 -56.3809 62.1609 -176.2053 58.1919 176.7336 -61.6325 178.7431 -62.0696 61.1243 58.0009 177.1881 -59.618 -57.1645 62.0228 -174.7833 -53.5902 68.5721 -173.0699 57.9957 -179.842 -61.484 174.5216 -63.3161 55.0419 -68.9663 53.0927 172.8257 176.9237 -61.0173 58.7157 61.7094 -176.2316 -56.4986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00154 0.00246 0.00321 0.00352 0.00455 0.00546 0.00694 0.00794 0.01080 0.01187 0.01583 0.01699 0.01744 0.01841 0.01992 0.02107 0.02178 0.02212 0.02583 0.02768 0.02950 0.03071 0.03577 0.03782 0.03823 0.04246 0.04433 0.04469 0.04526 0.04570 0.04579 0.04635 0.04652 0.04701 0.04766 0.04838 0.04870 0.04897 0.05073 0.05120 0.05316 0.05496 0.05589 0.05884 0.05915 0.06111 0.06243 0.08462 0.10325 0.10568 0.11135 0.11420 0.11485 0.11610 0.11689 0.11703 0.11964 0.12285 0.12342 0.12401 0.12626 0.12822 0.13352 0.13605 0.13770 0.14215 0.14502 0.14716 0.14730 0.14882 0.14995 0.15047 0.15410 0.15523 0.16041 0.16336 0.16764 0.17071 0.17286 0.17378 0.18147 0.18527 0.18909 0.19210 0.19630 0.19974 0.20045 0.21308 0.22584 0.23559 0.25478 0.26724 0.27079 0.27577 0.27901 0.28454 0.29741 0.30671 0.31355 0.32246 0.32552 0.33092 0.33107 0.33272 0.33343 0.33386 0.33458 0.33545 0.33691 0.33789 0.33885 0.33900 0.33926 0.33992 0.34151 0.34189 0.34303 0.34451 0.34892 0.34909 0.35063 0.35372 0.35423 0.35578 0.35851 0.36260 0.36394 0.36526 0.36693 0.37431 0.37872 0.40471 0.42149 0.43033 0.46214 0.48416 0.52030 0.55088 0.58827 0.71393 Angle between quadratic step and forces= 77.07 degrees. 1 2 0.00007450 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 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.53448 2.84117 2.99813 2.75295 2.04116 2.60077 2.61548 2.77486 2.64296 2.04922 2.64909 2.84215 2.62398 2.04933 2.62593 2.04648 2.82681 1.93623 3.02827 3.01579 2.05607 2.05802 2.05626 2.06120 2.06709 2.06291 2.91243 2.93832 2.90775 2.07314 2.07566 2.06718 2.07131 2.06940 2.05828 2.06950 2.06882 2.05754 2.94274 2.90832 2.90614 2.06929 2.06312 2.06927 2.06384 2.06771 2.06857 2.06609 2.05838 2.06927 1.87032 2.27088 2.13399 1.94151 2.16916 2.17244 2.16975 2.22148 1.89195 2.04512 2.13397 2.10400 2.07951 2.10318 2.10032 2.13766 2.06883 2.07669 2.06207 2.10776 2.11335 1.88006 2.33077 2.07224 1.84066 1.96731 1.87466 1.99135 1.90102 1.88490 2.05058 2.03503 2.19744 1.88556 1.89747 1.90055 1.93193 1.93046 1.91704 1.94581 1.92609 1.93724 1.88378 1.89178 1.87686 2.01694 1.78404 2.02364 1.85248 1.86199 1.91531 1.96039 1.96351 1.91788 1.92888 1.84742 1.83809 1.95466 1.90093 1.96432 1.86994 1.88974 1.88052 1.91188 1.94204 1.97768 1.87366 1.87344 1.88104 1.76789 2.00690 2.04487 1.86664 1.90094 1.86532 1.89346 1.97119 1.95811 1.87792 1.86223 1.89611 1.96245 1.95126 1.91071 1.89134 1.87713 1.86708 1.93878 1.98390 1.90843 1.88512 1.87231 1.87088 0.01787 -3.13673 -2.98777 0.14081 -0.00580 2.17765 -2.03143 3.01291 -1.08683 0.98727 2.04268 -1.08256 -0.94517 2.21278 -0.02399 3.13439 3.13064 0.00584 -0.00458 -3.13094 3.13382 0.00746 -3.12510 0.00262 0.01917 -3.13630 3.13554 0.96714 -1.14010 -0.00883 -2.17723 1.99871 0.00558 -3.11611 3.13223 0.01053 -0.00508 3.13609 3.11665 -0.02537 -0.31349 1.77974 -2.42442 2.84824 -1.34172 0.73731 0.00302 3.14144 -3.13814 0.00028 3.12169 -0.00167 -0.01672 -3.14007 -1.00987 1.08759 -3.10734 1.08899 -3.09673 -1.00847 -3.07799 -0.98053 1.10773 0.24325 -1.75972 2.44096 -2.91639 1.36381 -0.71869 -1.65837 0.34704 2.56017 1.50113 -2.77664 -0.56351 -0.95736 1.23236 -3.00894 1.00608 -3.08738 -1.04550 3.04788 -1.04558 0.99630 0.96537 3.03043 -1.16858 -1.15494 0.91012 2.99430 3.12250 -1.09563 0.98855 3.02500 -1.18924 0.93367 -0.98403 1.08491 -3.07536 1.01564 3.08458 -1.07569 3.11966 -1.08332 1.06682 1.01231 3.09252 -1.04053 -0.99771 1.08250 -3.05054 -0.93533 1.19681 -3.02064 1.01222 -3.13883 -1.07310 3.04598 -1.10507 0.96066 -1.20369 0.92664 3.01638 3.08790 -1.06495 1.02478 1.07703 -3.07582 -0.98609 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00007 0.00007 0.00003 0.00003 -0.00000 0.00005 0.00002 0.00007 -0.00001 -0.00000 0.00004 0.00005 0.00004 -0.00000 -0.00000 -0.00005 -0.00004 -0.00005 -0.00006 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00007 0.00008 0.00008 0.00006 0.00006 0.00006 -0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 -0.00005 0.00001 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 0.00006 0.00007 0.00009 0.00006 0.00007 0.00009 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 -0.00004 -0.00003 -0.00004 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00011 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00012 -0.00012 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 2.53448 2.84118 2.99813 2.75295 2.04116 2.60078 2.61547 2.77486 2.64295 2.04922 2.64909 2.84214 2.62398 2.04933 2.62593 2.04648 2.82681 1.93623 3.02826 3.01579 2.05607 2.05802 2.05626 2.06120 2.06709 2.06291 2.91243 2.93833 2.90775 2.07315 2.07566 2.06718 2.07131 2.06940 2.05828 2.06950 2.06881 2.05754 2.94274 2.90831 2.90614 2.06929 2.06312 2.06928 2.06383 2.06771 2.06857 2.06609 2.05838 2.06928 1.87031 2.27093 2.13396 1.94151 2.16916 2.17244 2.16975 2.22149 1.89195 2.04512 2.13397 2.10400 2.07951 2.10318 2.10032 2.13766 2.06883 2.07670 2.06207 2.10776 2.11335 1.88006 2.33077 2.07225 1.84066 1.96732 1.87464 1.99134 1.90103 1.88490 2.05059 2.03503 2.19743 1.88556 1.89747 1.90054 1.93193 1.93047 1.91703 1.94581 1.92610 1.93723 1.88378 1.89178 1.87686 2.01696 1.78401 2.02366 1.85248 1.86198 1.91530 1.96039 1.96351 1.91788 1.92889 1.84741 1.83810 1.95467 1.90093 1.96431 1.86994 1.88974 1.88051 1.91188 1.94204 1.97768 1.87366 1.87344 1.88104 1.76788 2.00690 2.04487 1.86664 1.90093 1.86532 1.89346 1.97118 1.95812 1.87793 1.86222 1.89612 1.96243 1.95126 1.91072 1.89134 1.87713 1.86709 1.93878 1.98391 1.90844 1.88512 1.87231 1.87089 0.01788 -3.13674 -2.98780 0.14076 -0.00581 2.17764 -2.03145 3.01293 -1.08680 0.98729 2.04275 -1.08249 -0.94513 2.21281 -0.02399 3.13445 3.13066 0.00591 -0.00459 -3.13095 3.13387 0.00751 -3.12506 0.00261 0.01917 -3.13635 3.13550 0.96709 -1.14016 -0.00882 -2.17723 1.99870 0.00561 -3.11610 3.13224 0.01054 -0.00510 3.13607 3.11664 -0.02538 -0.31342 1.77981 -2.42434 2.84830 -1.34165 0.73737 0.00302 3.14145 -3.13814 0.00028 3.12164 -0.00165 -0.01677 -3.14007 -1.00992 1.08755 -3.10739 1.08896 -3.09677 -1.00852 -3.07802 -0.98055 1.10769 0.24331 -1.75966 2.44105 -2.91633 1.36389 -0.71860 -1.65843 0.34699 2.56013 1.50107 -2.77670 -0.56355 -0.95737 1.23237 -3.00893 1.00605 -3.08740 -1.04551 3.04783 -1.04561 0.99628 0.96539 3.03045 -1.16856 -1.15492 0.91014 2.99432 3.12252 -1.09559 0.98858 3.02497 -1.18927 0.93364 -0.98404 1.08491 -3.07537 1.01563 3.08458 -1.07570 3.11954 -1.08343 1.06671 1.01219 3.09240 -1.04064 -0.99783 1.08238 -3.05066 -0.93533 1.19680 -3.02064 1.01221 -3.13885 -1.07311 3.04597 -1.10509 0.96066 -1.20369 0.92663 3.01637 3.08791 -1.06495 1.02479 1.07704 -3.07582 -0.98608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000321 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.785751e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 15 15 15 19 19 19 24 24 24 25 25 25 29 29 29 33 33 33 37 37 37 38 38 38 42 42 42 46 46 46 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 37 16 17 18 20 21 22 25 29 33 26 27 28 30 31 32 34 35 36 38 42 46 39 40 41 43 44 45 47 48 49 1.3412 1.5035 1.5865 1.4568 1.0801 1.3763 1.3841 1.4684 1.3986 1.0844 1.4018 1.504 1.3886 1.0845 1.3896 1.083 1.4959 1.0246 1.6025 1.5959 1.088 1.0891 1.0881 1.0907 1.0939 1.0916 1.5412 1.5549 1.5387 1.0971 1.0984 1.0939 1.0961 1.0951 1.0892 1.0951 1.0948 1.0888 1.5572 1.539 1.5379 1.095 1.0918 1.095 1.0921 1.0942 1.0946 1.0933 1.0892 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 24 12 12 12 16 16 17 5 5 5 20 20 21 14 14 14 25 25 29 24 24 24 26 26 27 24 24 24 30 30 31 24 24 24 34 34 35 14 14 14 38 38 42 37 37 37 39 39 40 37 37 37 43 43 44 37 37 37 47 47 48 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 38 38 38 38 38 38 42 42 42 42 42 42 46 46 46 46 46 46 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 23 15 23 23 24 37 37 16 17 18 17 18 18 20 21 22 21 22 22 25 29 33 29 33 33 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 42 46 42 46 46 39 40 41 40 41 41 43 44 45 44 45 45 47 48 49 48 49 49 107.1613 130.1121 122.2686 111.2402 124.2834 124.4719 124.3176 127.2816 108.4006 117.1766 122.2672 120.5503 119.1471 120.5035 120.3395 122.479 118.5354 118.9857 118.148 120.7657 121.086 107.7195 133.5432 118.7309 105.462 112.7184 107.4102 114.0959 108.9202 107.9967 117.4897 116.5986 125.9042 108.0349 108.717 108.8934 110.6912 110.6073 109.8382 111.4867 110.3569 110.9955 107.9324 108.3912 107.5363 115.5624 102.2182 115.9461 106.1393 106.6839 109.7392 112.3222 112.5007 109.8863 110.5168 105.8494 105.3148 111.994 108.9151 112.5471 107.1398 108.2739 107.7458 109.5428 111.2704 113.3128 107.3525 107.3402 107.7756 101.2928 114.987 117.1622 106.9505 108.9157 106.8747 108.4873 112.9408 112.1917 107.5972 106.698 108.639 112.4398 111.7992 109.4757 108.3656 107.5514 106.9759 111.0842 113.6694 109.3451 108.0095 107.2753 107.1938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 12 12 14 14 2 2 2 14 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 23 23 23 1 1 1 37 37 37 1 1 1 24 24 24 14 14 14 29 29 29 33 33 33 14 14 14 25 25 25 33 33 33 14 14 14 25 25 25 29 29 29 14 14 14 42 42 42 46 46 46 14 14 14 38 38 38 46 46 46 14 14 14 38 38 38 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 2 2 2 2 12 12 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 37 37 37 37 37 37 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 46 46 8 13 8 13 3 15 23 3 15 23 24 37 24 37 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 25 29 33 25 29 33 38 42 46 38 42 46 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 47 48 1.0241 -179.7212 -171.1868 8.0679 -0.3322 124.7702 -116.3926 172.6267 -62.2709 56.5663 117.0367 -62.0262 -54.1541 126.783 -1.3743 179.5876 179.3726 0.3345 -0.2622 -179.3898 179.5549 0.4273 -179.0549 0.1501 1.0984 -179.6966 179.6534 55.4131 -65.323 -0.5058 -124.746 114.5179 0.32 -178.5398 179.4634 0.6036 -0.2911 179.6846 178.5706 -1.4537 -17.9619 101.9714 -138.9091 163.192 -76.8747 42.2447 0.1732 179.9913 -179.8023 0.0158 178.8596 -0.0955 -0.9579 -179.913 -57.8612 62.3144 -178.0373 62.3948 -177.4297 -57.7813 -176.3559 -56.1803 63.468 13.9374 -100.8247 139.8568 -167.0971 78.1408 -41.1777 -95.0179 19.8838 146.6871 86.0084 -159.0899 -32.2866 -54.853 70.6093 -172.3997 57.6442 -176.8936 -59.9025 174.6305 -59.9073 57.0838 55.3114 173.6307 -66.9546 -66.1733 52.146 171.5608 178.9059 -62.7748 56.64 173.32 -68.1383 53.4956 -56.3809 62.1609 -176.2053 58.1919 176.7336 -61.6325 178.7431 -62.0696 61.1243 58.0009 177.1881 -59.618 -57.1645 62.0228 -174.7833 -53.5902 68.5721 -173.0699 57.9957 -179.842 -61.484 174.5216 -63.3161 55.0419 -68.9663 53.0927 172.8257 176.9237 -61.0173 58.7157 61.7094 -176.2316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.341188 0.000000 2.365117 2.294604 0.000000 3.711873 3.626226 1.376269 0.000000 4.682816 4.223171 2.368218 1.398592 0.000000 4.640456 3.806692 2.709960 2.414755 1.401837 0.000000 3.674951 2.615788 2.386531 2.829115 2.446170 1.388551 0.000000 2.310134 1.456800 1.384051 2.440803 2.797187 2.383170 1.389581 0.000000 4.251553 4.446626 2.159529 1.084401 2.161893 3.404123 3.913457 3.424421 0.000000 5.662829 4.727552 3.794375 3.390097 2.143278 1.084460 2.136246 3.365788 4.292281 0.000000 4.210372 2.955170 3.378975 3.912005 3.424882 2.153894 1.082950 2.158170 4.996362 2.468097 0.000000 1.503481 2.291112 1.468393 2.549225 3.775772 4.163547 3.626218 2.314048 2.855750 5.246878 4.471969 0.000000 2.144178 1.080134 3.328067 4.612229 5.034150 4.371342 3.027699 2.251711 5.487561 5.149221 2.974414 3.339439 0.000000 1.586542 2.656649 3.884175 5.176765 6.234755 6.215280 5.195154 3.864049 5.558041 7.226572 5.606374 2.706396 2.992657 0.000000 2.497058 3.420242 2.487449 3.138527 4.437582 5.038732 4.672325 3.458883 3.079698 6.096905 5.542749 1.495886 4.391359 3.248932 0.000000 2.700283 3.372823 2.738183 3.418721 4.526688 4.967289 4.540088 3.433157 3.537697 5.970920 5.322261 2.104577 4.231602 3.521279 1.088025 0.000000 2.746539 3.927825 3.405943 4.136738 5.470446 6.046564 5.575696 4.274474 3.995533 7.117184 6.385237 2.114062 4.800202 2.922477 1.089057 1.790860 0.000000 3.425847 4.228244 2.715974 2.862697 4.190011 5.064313 4.993874 3.941774 2.452077 6.085528 5.969553 2.115613 5.259276 4.250773 1.088124 1.789187 1.781677 0.000000 6.117640 5.724722 3.760014 2.520614 1.504000 2.521334 3.814266 4.300751 2.737270 2.701893 4.674974 5.065550 6.533331 7.639747 5.531444 5.651750 6.556547 5.041269 0.000000 6.347060 6.167856 4.005064 2.642990 2.157195 3.415455 4.591684 4.824460 2.422142 3.734990 5.536375 5.116943 7.071163 7.796014 5.331059 5.510775 6.316363 4.655547 1.090740 0.000000 6.606983 6.189569 4.298911 3.122108 2.145493 2.945104 4.223541 4.777568 3.303145 2.967539 5.009898 5.583264 6.964487 8.097665 6.218272 6.464048 7.190583 5.730771 1.093859 1.766621 0.000000 6.766992 6.240273 4.461655 3.335900 2.151794 2.730138 4.085572 4.799422 3.647110 2.554360 4.792586 5.823192 6.955171 8.326498 6.219096 6.172106 7.282707 5.774078 1.091643 1.769954 1.762895 0.000000 2.057215 2.928713 2.044919 2.862121 4.128689 4.636507 4.197516 2.954164 2.960134 5.704670 5.053701 1.024609 3.923895 2.893158 2.057812 2.941375 2.359778 2.408223 5.302495 5.300486 5.657676 6.184821 0.000000 2.726205 3.817960 4.627698 5.769690 6.913493 7.049246 6.151098 4.832041 5.972945 8.073231 6.630721 3.363114 4.208267 1.602490 3.952908 4.565934 3.408972 4.743145 8.218690 8.305181 8.523908 9.042577 3.022237 0.000000 3.019027 4.057554 4.150154 5.043504 6.218828 6.561194 5.905689 4.651258 5.093783 7.584737 6.546558 3.011310 4.700224 2.659814 3.753742 4.628821 3.376878 4.245597 7.376430 7.397998 7.560272 8.304301 2.247898 1.541192 0.000000 2.775374 3.521357 3.553991 4.431182 5.469873 5.721803 5.083537 3.941086 4.625028 6.703192 5.706410 2.738019 4.179945 2.906820 3.848942 4.677607 3.778994 4.296722 6.644661 6.786135 6.747376 7.568151 1.954602 2.205262 1.097061 0.000000 3.203157 4.362518 3.971593 4.688227 5.981608 6.533201 6.041481 4.763360 4.534192 7.587568 6.812751 2.742520 5.165312 3.030505 3.126408 4.117882 2.679038 3.442367 7.033515 6.903218 7.289664 7.980031 1.928113 2.208488 1.098392 1.804070 0.000000 4.086048 5.058544 5.123466 5.910609 7.053742 7.426678 6.817399 5.626314 5.883248 8.418392 7.434909 4.060947 5.630852 3.588982 4.756158 5.674852 4.307589 5.143087 8.126662 8.125745 8.203591 9.100689 3.212408 2.172289 1.093902 1.748047 1.742926 0.000000 3.491400 4.178099 5.430807 6.629889 7.595100 7.501839 6.469847 5.305832 6.990135 8.437893 6.742481 4.422251 4.238462 2.457708 5.290485 5.815014 4.883675 6.103293 8.947457 9.187461 9.138309 9.746220 4.089707 1.554893 2.474921 2.711255 3.466649 2.692488 0.000000 3.224925 3.586950 4.981760 6.188079 7.001630 6.766982 5.694636 4.658631 6.682172 7.641464 5.879419 4.231068 3.549200 2.642904 5.339675 5.809045 5.152621 6.140393 8.374203 8.727976 8.513590 9.134257 3.963125 2.212612 2.781956 2.566135 3.811656 3.128134 1.096088 0.000000 4.392386 5.093921 6.109477 7.201619 8.177728 8.161285 7.216927 6.090681 7.473688 9.084393 7.522354 5.113815 5.208150 3.436451 5.983782 6.630567 5.527381 6.685247 9.452659 9.661905 9.544986 10.314744 4.593620 2.172747 2.617300 2.913651 3.643004 2.367162 1.095079 1.762974 0.000000 4.013678 4.629718 6.165842 7.435798 8.377859 8.188911 7.057334 5.911952 7.841706 9.105030 7.220185 5.138017 4.487481 2.752317 5.882859 6.267607 5.410889 6.786255 9.779658 10.041112 10.026197 10.522496 4.953030 2.214232 3.451733 3.761811 4.352504 3.666759 1.089195 1.771000 1.764266 0.000000 3.990084 5.191875 5.849046 6.902207 8.147731 8.408101 7.562341 6.204074 6.935193 9.458412 8.078704 4.450119 5.572136 2.663324 4.600484 5.215392 3.748875 5.317189 9.385877 9.340489 9.733913 10.228775 4.092147 1.538715 2.470742 3.455306 2.734626 2.670026 2.530108 3.499913 2.775023 2.778195 0.000000 4.823032 5.977595 6.530135 7.507123 8.746972 9.048094 8.248953 6.924012 7.481088 10.086200 8.772411 5.180316 6.354607 3.589952 5.422976 6.143290 4.589597 6.024371 9.927525 9.868888 10.178062 10.828493 4.645975 2.166638 2.658620 3.662203 3.009193 2.388236 2.742383 3.762710 2.535251 3.066320 1.095130 0.000000 4.118935 5.425382 5.737626 6.670673 7.992547 8.404320 7.678358 6.294322 6.564254 9.479763 8.300826 4.279543 5.954207 2.996016 4.098661 4.748648 3.116889 4.708495 9.149680 8.985981 9.563123 9.993656 3.947871 2.188234 2.733139 3.773041 2.538781 3.036369 3.495798 4.362177 3.763035 3.809861 1.094770 1.764366 0.000000 4.434778 5.558501 6.514596 7.652808 8.863653 9.019301 8.069690 6.722170 7.756784 10.054881 8.489387 5.127963 5.773074 2.914582 5.203576 5.643279 4.331258 6.021181 10.161004 10.149961 10.561006 10.947616 4.930985 2.208886 3.455907 4.349725 3.769885 3.676350 2.823997 3.832941 3.185053 2.633485 1.088801 1.759420 1.764033 0.000000 2.707630 3.425444 4.991544 6.303494 7.275838 7.115731 5.988769 4.764509 6.737537 8.069497 6.226635 3.931709 3.394928 1.595886 4.121056 4.019992 3.731744 5.198139 8.710439 8.883031 9.276668 9.270984 4.345862 2.848560 4.167660 4.489548 4.474228 5.001352 3.375675 3.644241 4.405711 3.126013 3.347735 4.365132 3.656407 3.054840 0.000000 3.397313 4.351755 5.365006 6.521781 7.625385 7.691308 6.737660 5.461945 6.755054 8.687749 7.133106 4.160055 4.575143 2.438263 3.775666 3.604563 3.155919 4.774366 8.954476 8.949830 9.622911 9.514495 4.599606 3.436532 4.591375 5.131618 4.548822 5.418129 4.414713 4.879567 5.311806 4.251414 3.407026 4.491795 3.264907 3.095665 1.557230 0.000000 4.336097 5.131642 6.265871 7.412129 8.453800 8.449494 7.462366 6.263093 7.671845 9.403679 7.770060 5.151211 5.208758 3.419410 4.683565 4.339657 4.108744 5.656648 9.780740 9.783718 10.500712 10.266179 5.660012 4.430870 5.660624 6.198516 5.632338 6.452618 5.254129 5.721436 6.158207 4.912335 4.270142 5.316873 4.144401 3.746600 2.169205 1.095019 0.000000 3.866571 4.999477 5.798011 6.892700 8.100808 8.297122 7.408298 6.068618 6.989883 9.332616 7.881130 4.444399 5.314870 2.693393 3.989486 4.067731 3.126770 4.884184 9.378356 9.292524 9.995883 10.025451 4.666914 3.164666 4.284244 5.024954 4.171891 4.964212 4.270778 4.942654 5.004470 4.145755 2.684892 3.719803 2.397681 2.353422 2.223114 1.091756 1.764610 0.000000 3.130956 4.076535 4.724013 5.771608 6.879354 7.041693 6.213788 4.962807 5.957963 8.040079 6.708423 3.595539 4.483768 2.675499 2.946556 2.621492 2.459426 3.908930 8.146298 8.083913 8.881650 8.672421 4.173453 3.805438 4.666899 5.114388 4.428269 5.597417 4.964491 5.303994 5.863711 4.994389 3.947239 5.030520 3.593597 3.887592 2.216335 1.095013 1.757033 1.776274 0.000000 2.996074 3.141755 4.976123 6.280401 7.025833 6.641060 5.435727 4.433520 6.887902 7.486255 5.488340 4.293377 2.821151 2.643935 4.535865 4.107975 4.469454 5.609080 8.483828 8.770743 9.119445 8.881440 4.961906 4.142775 5.290910 5.360769 5.585264 6.214577 4.478455 4.421353 5.566760 4.215486 4.857169 5.863036 5.120103 4.585518 1.539016 2.488166 2.676332 3.470848 2.745810 0.000000 2.700421 2.737699 4.287810 5.510404 6.213140 5.870704 4.758539 3.796800 6.128129 6.714134 4.901487 3.769785 2.642785 2.880104 3.898722 3.295777 4.039314 4.921058 7.633359 7.897776 8.342478 7.974749 4.596097 4.478867 5.386808 5.369712 5.522002 6.403224 5.037518 4.895745 6.115892 4.974247 5.280138 6.316765 5.369804 5.178221 2.201024 2.729768 3.008269 3.764829 2.531991 1.092136 0.000000 3.189985 2.968078 5.108307 6.442344 7.041131 6.470677 5.160556 4.310168 7.169467 7.238806 5.029698 4.618960 2.298826 2.985365 5.160819 4.801343 5.199159 6.213107 8.531757 8.943763 9.084237 8.906058 5.235378 4.378585 5.486296 5.388569 5.950674 6.362667 4.363274 4.089204 5.447014 4.069691 5.296611 6.207259 5.729751 5.053869 2.194655 3.469078 3.695496 4.359324 3.767613 1.094186 1.772862 0.000000 4.055124 4.198229 5.969603 7.233282 7.957509 7.554121 6.362640 5.433900 7.814883 8.357657 6.350428 5.280546 3.813824 3.573214 5.333298 4.795742 5.191727 6.393104 9.390622 9.654755 10.077184 9.727058 5.968951 4.984297 6.231148 6.388219 6.488610 7.117295 5.292998 5.332586 6.358774 4.862113 5.468576 6.484147 5.694092 5.013931 2.165678 2.715909 2.440277 3.717743 3.082823 1.094639 1.764093 1.759227 0.000000 4.022275 4.628003 6.376190 7.713011 8.661602 8.419791 7.215496 6.049429 8.153847 9.338876 7.324229 5.306441 4.362173 2.674446 5.571787 5.540576 5.060164 6.627901 10.116364 10.326350 10.616919 10.694294 5.563945 3.322161 4.840145 5.252600 5.336884 5.434203 3.319510 3.765403 4.230076 2.602124 3.486677 4.318225 4.075893 2.801593 1.537862 2.518465 2.707567 2.812808 3.489996 2.471367 3.451565 2.752375 2.648524 0.000000 4.201393 4.557245 6.527327 7.895670 8.730630 8.345877 7.068577 6.011744 8.439312 9.204226 7.046266 5.608686 4.089372 3.015139 6.125034 6.113079 5.736003 7.181749 10.214542 10.529444 10.642381 10.777122 5.835766 3.589690 5.047354 5.287384 5.719555 5.586134 3.119975 3.348565 4.024507 2.279642 4.033891 4.725871 4.790617 3.453064 2.184056 3.485125 3.708023 3.834284 4.354366 2.727647 3.763869 2.553911 3.000192 1.093326 0.000000 4.470608 5.269095 6.810624 8.105503 9.151978 9.029119 7.884081 6.646420 8.436981 9.990257 8.077574 5.603891 5.133921 2.935980 5.814767 5.948031 5.141769 6.810215 10.570024 10.712117 11.026199 11.227622 5.687443 3.052411 4.584932 5.176408 5.082427 5.003257 3.066893 3.793786 3.778734 2.304966 2.805807 3.510788 3.482273 1.934130 2.212794 2.809164 3.088875 2.665392 3.844545 3.458603 4.349168 3.782594 3.659627 1.089249 1.765848 0.000000 4.829151 5.357903 7.127378 8.451374 9.371815 9.094777 7.878829 6.764022 8.897664 9.985852 7.932920 6.092769 5.021395 3.592626 6.191239 6.008269 5.674040 7.254918 10.824202 11.023270 11.391848 11.335989 6.451314 4.353883 5.865962 6.300357 6.277572 6.473882 4.406027 4.834895 5.286697 3.630249 4.346693 5.189091 4.807744 3.531814 2.163269 2.728163 2.457043 3.124170 3.720093 2.658330 3.656412 3.045171 2.364019 1.095013 1.762234 1.758032 0.000000 0.6569423 0.1922189 0.1778661 1 -782.756488495 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.18D-14 1.00D-09 XBig12= 1.31D+02 6.22D+00. AX will form 48 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.18D-14 1.00D-09 XBig12= 1.02D+01 3.56D-01. 147 vectors produced by pass 2 Test12= 4.18D-14 1.00D-09 XBig12= 2.13D-01 1.01D-01. 147 vectors produced by pass 3 Test12= 4.18D-14 1.00D-09 XBig12= 2.29D-03 5.14D-03. 147 vectors produced by pass 4 Test12= 4.18D-14 1.00D-09 XBig12= 1.93D-05 2.76D-04. 147 vectors produced by pass 5 Test12= 4.18D-14 1.00D-09 XBig12= 1.21D-07 2.11D-05. 142 vectors produced by pass 6 Test12= 4.18D-14 1.00D-09 XBig12= 6.88D-10 1.45D-06. 34 vectors produced by pass 7 Test12= 4.18D-14 1.00D-09 XBig12= 3.76D-12 1.02D-07. 3 vectors produced by pass 8 Test12= 4.18D-14 1.00D-09 XBig12= 2.15D-14 1.07D-08. 1 vectors produced by pass 9 Test12= 4.18D-14 1.00D-09 XBig12= 1.22D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1062 with 150 vectors. Isotropic polarizability for W= 0.000000 261.35 Bohr**3. 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462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|38 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 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|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 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|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ|49 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10465 0.88434 0.23125 0.18952 0.19698 0.76066 0.53281 0.46105 0.45899 0.52206 0.17724 0.41910 0.13785 -0.00899 0.03666 -0.09003 0.16206 0.01306 0.02712 0.00942 0.00759 0.00708 1.10448 0.88448 0.22705 0.16040 0.24759 0.76314 0.52771 0.41059 0.53371 0.46592 0.17879 0.31655 0.20305 -0.04320 0.33273 -0.00814 0.08028 0.01565 0.01805 0.00796 0.00725 0.01002 1.10443 0.88452 0.20286 0.19532 0.23832 0.75499 0.47714 0.48779 0.52934 0.42265 0.04651 0.38531 0.17163 0.23098 0.20219 0.03852 -0.11647 0.01987 0.02890 0.01260 0.01496 0.01095 1.10437 0.88464 0.23391 0.17507 0.23389 0.75335 0.52707 0.44688 0.52420 0.44297 0.14596 0.35999 0.25851 0.03331 0.13568 -0.01578 0.20839 0.01665 0.01574 0.00429 0.00872 0.01151 1.10450 0.88482 0.22866 0.16106 0.23597 0.76384 0.52972 0.41838 0.53548 0.41253 0.22536 0.33963 0.20412 -0.32281 0.10911 0.00191 -0.36714 0.01879 0.02389 0.01018 0.00875 0.01163 1.10443 0.88467 0.23538 0.16681 0.23483 0.75758 0.52924 0.43029 0.52886 0.46792 0.22437 0.35134 0.17040 0.34534 0.08337 0.00690 -0.05878 0.01451 0.02103 0.00802 0.00713 0.00600 1.10442 0.88467 0.23553 0.16614 0.23607 0.75700 0.53265 0.42842 0.53048 0.45962 0.13572 0.34435 0.23860 0.02016 -0.00917 0.04539 0.12112 0.01718 0.01756 0.00439 0.00856 0.01087 1.10434 0.88468 0.23247 0.17654 0.23608 0.75691 0.52714 0.45812 0.53023 0.38216 0.16332 0.36683 0.19994 -0.11724 -0.05030 -0.08811 -0.08200 0.02272 0.01816 0.01101 0.01216 0.01226 0.26967 0.48698 0.03155 -0.02742 0.00437 0.00589 0.01539 0.27119 0.48636 0.01261 -0.04331 0.01176 0.00546 0.00736 0.27003 0.48916 0.00803 -0.03906 0.00417 0.00549 0.01531 1.09544 0.89585 0.25479 0.26400 0.26459 0.86232 0.59947 0.61320 0.61593 0.69107 0.39953 0.41927 0.40747 -0.65694 -0.16333 -0.07400 -0.05943 0.00636 0.00853 0.00863 0.00899 0.00646 0.26874 0.47951 0.01173 -0.11472 0.00630 0.00523 0.01408 1.13298 0.85355 0.19442 0.15113 0.09858 0.66560 0.41252 0.32009 0.21839 0.35248 -0.00089 -0.00754 0.02314 -0.08347 0.21628 0.32030 0.05990 0.01215 0.01494 0.01949 0.03295 0.03055 1.10441 0.88474 0.23170 0.19644 0.20690 0.74181 0.54352 0.47809 0.50021 0.54337 0.36247 0.23235 0.25039 0.12598 -0.00813 -0.02338 0.02066 0.00539 0.01317 0.01790 0.01437 0.00483 0.26948 0.46519 -0.03039 -0.02073 0.00448 0.01111 0.00587 0.27035 0.46628 -0.01205 0.03103 0.01262 0.00382 0.00566 0.27036 0.46417 0.00716 -0.01076 0.00862 0.00386 0.00936 1.10423 0.88502 0.20790 0.22108 0.21942 0.73134 0.50853 0.52598 0.52037 0.49361 0.21886 0.35931 0.31364 0.06199 0.00224 0.01609 0.00801 0.01090 0.00823 0.00493 0.00784 0.01148 0.27072 0.48339 0.04427 -0.00486 0.00442 0.00577 0.01268 0.26782 0.47783 0.01146 -0.00540 0.00672 0.01125 0.00497 0.26944 0.47712 0.04056 0.00897 0.00783 0.00872 0.00634 0.25994 0.37232 0.01265 -0.11089 0.00824 0.02151 0.01122 1.10442 0.88507 0.20328 0.21639 0.20249 0.72057 0.49456 0.52349 0.50056 0.52184 0.29670 0.33541 0.27333 -0.36684 -0.04436 0.14119 0.03563 0.01084 0.01761 0.01543 0.01211 0.01179 1.10431 0.88487 0.21258 0.21626 0.21310 0.73209 0.50308 0.50927 0.50140 0.52114 0.30854 0.38106 0.31542 0.05189 -0.01945 0.01891 0.00173 0.00499 0.01223 0.01202 0.01072 0.00693 0.27138 0.48441 0.04134 -0.00348 0.00948 0.00548 0.00759 0.27161 0.49209 0.03560 0.03507 0.00520 0.00699 0.01042 0.27063 0.46452 0.02321 -0.02384 0.00521 0.01104 0.00574 1.10431 0.88487 0.21910 0.20881 0.21358 0.73227 0.51510 0.49856 0.50784 0.51671 0.35032 0.32461 0.28556 0.17216 0.02167 0.02495 0.00372 0.00514 0.01503 0.00919 0.01172 0.00424 0.27079 0.48109 0.03895 -0.03243 0.00916 0.00494 0.00808 0.26992 0.47349 0.04091 -0.00363 0.00510 0.01138 0.00572 0.27265 0.46897 0.04492 0.01309 0.01072 0.00548 0.00692 1.10429 0.88489 0.21179 0.21934 0.21224 0.73250 0.50381 0.51506 0.50350 0.49232 0.27273 0.36131 0.29649 0.00306 -0.00250 0.00696 -0.00287 0.00559 0.01068 0.01244 0.00998 0.00740 0.27114 0.47549 0.04733 -0.00672 0.00497 0.01120 0.00579 0.27207 0.48126 0.04356 -0.02215 0.00485 0.00764 0.00942 0.27335 0.47819 0.05091 -0.00672 0.01042 0.00625 0.00665 1.10441 0.88505 0.21239 0.21069 0.19943 0.72060 0.51176 0.51230 0.49521 0.52935 0.32395 0.33249 0.26081 -0.23829 -0.04806 -0.00065 -0.01546 0.01285 0.01354 0.01735 0.01064 0.01379 1.10432 0.88486 0.21588 0.21092 0.21381 0.73328 0.50932 0.50255 0.50834 0.51616 0.35561 0.33091 0.28970 0.13621 0.01014 0.00155 0.01198 0.00851 0.00923 0.01115 0.00336 0.01349 0.26936 0.46979 0.03587 -0.01414 0.00805 0.00884 0.00528 0.27244 0.46900 0.04028 -0.00019 0.00646 0.00676 0.00950 0.27241 0.48091 0.05654 0.00021 0.01009 0.00676 0.00554 1.10430 0.88490 0.21910 0.21268 0.21153 0.73346 0.51403 0.50398 0.50268 0.49240 0.34098 0.32816 0.27832 0.04788 -0.02085 0.01847 0.01075 0.00908 0.00717 0.01253 0.00396 0.01381 0.27327 0.47747 0.05280 -0.02376 0.01060 0.00649 0.00531 0.27258 0.48266 0.04923 0.00800 0.00519 0.00684 0.01004 0.27159 0.47401 0.04843 -0.00359 0.00828 0.00845 0.00520 1.10429 0.88490 0.20775 0.21931 0.21668 0.73246 0.49826 0.51433 0.50953 0.49020 0.26492 0.34152 0.32365 0.17138 0.00605 -0.01845 -0.02401 0.00569 0.00899 0.01256 0.00544 0.01350 0.27219 0.47854 0.04374 -0.00001 0.00466 0.00750 0.00992 0.27376 0.48185 0.05530 0.01125 0.00692 0.00758 0.00874 0.27156 0.47562 0.05018 0.00174 0.00730 0.00916 0.00550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C C C C C C C H H H N H B C H H H C H H H H C C H H H C H H H C H H H C C H H H C H H H C H H H -0.240472 -0.444055 -0.343312 -0.509319 0.461624 -0.519627 -0.289738 0.242599 0.213564 0.248581 0.246859 0.531830 0.329124 -0.037537 -0.447168 0.294983 0.222280 0.247221 -0.440989 0.183606 0.225347 0.181019 0.425002 -0.111509 -0.503088 0.183797 0.143016 0.243498 -0.629464 0.219417 0.197110 0.177233 -0.361007 0.190800 0.203350 0.180947 -0.064159 -0.581268 0.216953 0.195757 0.167550 -0.429317 0.197817 0.165455 0.187627 -0.488943 0.183462 0.154604 0.178942 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 24 25 29 33 37 38 42 46 C C C C C C C C N B C C C C C C C C C C -0.240472 -0.114931 -0.343312 -0.295755 0.461624 -0.271046 -0.042879 0.242599 0.956831 -0.037537 0.317315 0.148983 -0.111509 0.067224 -0.035704 0.214090 -0.064159 -0.001009 0.121582 0.028064 1.00000 339.628 -12.368 201.462 4.328 -6.123 242.971 281.993 -6.761 202.824 5.946 -0.663 254.558 -7.8539 -0.0005 -0.0002 0.0001 18.1247 29.7367 45.4651 59.8555 66.8093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.1070 57.8099 66.5691 97.6342 105.7454 131.7437 151.3683 178.0870 180.5983 186.2096 195.8604 223.3598 233.7364 246.9157 254.8771 270.1023 286.6439 296.3432 319.4348 324.1043 347.9129 355.7268 367.3400 384.0802 394.3684 400.3861 423.1613 425.6085 438.2933 445.2123 469.9612 473.9928 506.7480 522.8385 569.1935 578.5583 601.2667 644.3289 722.9348 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