Gaussian 16 GINC-IRENE4088 PENASFRA tbu_indole_hydride 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:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.4/rA:49nC3C3C3C3C3C3C3C3HHHNHB4CHHHCHHHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;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;-1.7871,-.5694,-1.6118;-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_hydride.log nprocshared=128 mem=30GB chk=tbu_indole_hydride.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_hydride 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 14 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 1.2388 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 3 1 1 1 23 23 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 14 14 14 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 15 23 24 37 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 112.2303 105.5294 106.0983 111.6384 104.7974 106.1516 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 D130 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 37 37 37 1 1 1 23 23 23 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 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 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 24 24 24 24 24 24 24 24 24 37 37 37 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 3 15 23 24 37 23 24 37 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 25 29 33 25 29 33 25 29 33 38 42 46 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 167.8537 -69.1339 -177.22 71.9196 -62.3322 12.8448 -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 4.9062 -118.0486 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 59.2291 -60.1803 176.7407 -52.145 -171.5544 65.3665 -172.0323 68.5583 -54.5208 -158.7799 -42.1141 78.689 -44.276 72.3899 -166.807 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|estimate D2E/DX2 Berny optimization. local minimum Step number 39 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00149 0.00226 0.00255 0.00269 0.00312 0.00327 0.00418 0.00472 0.00836 0.01307 0.01309 0.01561 0.01576 0.01793 0.01918 0.02046 0.02110 0.02177 0.02225 0.02263 0.02503 0.02807 0.03691 0.03969 0.04264 0.04681 0.05162 0.05233 0.05276 0.05298 0.05345 0.05361 0.05394 0.05422 0.05443 0.05449 0.05474 0.05503 0.05535 0.05652 0.05992 0.06268 0.06692 0.06941 0.07199 0.07416 0.07532 0.07759 0.13882 0.14972 0.15180 0.15499 0.15694 0.15804 0.15894 0.15902 0.15941 0.15974 0.15981 0.15990 0.15994 0.15998 0.16000 0.16002 0.16006 0.16006 0.16013 0.16024 0.16036 0.16039 0.16067 0.16074 0.16132 0.16176 0.16235 0.16329 0.16629 0.16962 0.17295 0.18151 0.19713 0.20981 0.21802 0.22065 0.22389 0.22990 0.23313 0.23920 0.24381 0.25207 0.26429 0.27105 0.27429 0.28410 0.28616 0.28822 0.28953 0.29044 0.29896 0.31693 0.32402 0.33413 0.33698 0.33716 0.33728 0.33755 0.33788 0.33798 0.33862 0.34010 0.34157 0.34192 0.34239 0.34306 0.34360 0.34430 0.34486 0.34501 0.34627 0.34681 0.34880 0.34921 0.35019 0.35121 0.35215 0.35385 0.35547 0.35563 0.36029 0.36265 0.38650 0.39677 0.40347 0.42726 0.44049 0.45788 0.46618 0.47763 0.49043 0.54417 -1.22590850e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 D130 2.61214 2.64606 3.09440 2.69809 2.03977 2.63908 2.67237 2.59253 2.62683 2.05289 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2.08384 2.08678 2.09563 2.10078 1.84977 2.37088 2.06253 1.93070 2.22454 2.12710 1.89453 1.89685 1.92477 1.83060 1.80197 2.10185 1.93202 1.89474 1.93124 1.90495 1.89437 1.90626 1.94127 1.94407 1.94417 1.87956 1.88000 1.87145 1.87420 2.01102 1.96741 1.86421 1.86784 1.87163 1.94119 1.93552 1.94677 1.87814 1.87719 1.88209 1.94163 1.93398 1.95544 1.87792 1.87723 1.87417 1.93720 1.94751 1.94755 1.88038 1.86817 1.87947 1.94512 1.89488 2.01309 1.84677 1.87288 1.88312 1.93628 1.96423 1.93173 1.87108 1.88131 1.87571 1.92977 1.95065 1.94070 1.87523 1.87943 1.88516 1.95148 1.94336 1.94183 1.88011 1.87269 1.87051 -0.00598 3.13984 3.11598 -0.02139 0.00357 -3.09423 -3.11957 0.06582 -3.00529 1.29615 -1.04292 0.11342 -1.86833 2.07579 0.00615 -3.13319 -3.13972 0.00412 0.00622 -3.13840 -3.13558 0.00299 3.13760 -0.00577 -0.00383 3.13599 -3.14117 -0.04052 0.00024 3.10090 -0.00305 3.13962 3.14155 0.00103 -0.00036 3.14085 3.14016 -0.00181 -0.00763 2.08933 -2.10522 3.13505 -1.05117 1.03746 0.00078 -3.14108 -3.14043 0.00090 3.14132 0.00218 -0.00000 -3.13915 -2.14162 -0.05105 2.04065 1.04824 3.13881 -1.05268 1.12319 -0.95109 -3.10711 -0.90024 -2.97452 1.15264 -2.91671 1.29220 -0.86382 -2.77366 -0.74638 1.36863 -0.75239 1.27489 -2.89329 1.27881 -2.97710 -0.86209 -1.03116 1.05821 -3.12688 1.13530 -3.05851 -0.96042 3.13537 -1.05845 1.03964 1.06121 -3.13361 -1.04080 -1.01861 1.06976 -3.12062 -3.01612 -0.92775 1.16506 -2.96307 -0.86552 1.23799 -0.90644 1.19111 -2.98857 1.08863 -3.09700 -0.99350 3.02341 -1.16336 0.93578 0.96690 3.06331 -1.12073 -1.04037 1.05604 -3.12800 -0.94818 1.13993 -3.03506 1.14163 -3.05345 -0.94525 -3.14131 -1.05320 1.05500 -0.96866 1.13550 -3.06228 3.13560 -1.04343 1.04197 1.15271 -3.02632 -0.94092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003436 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.538177e-09 Optimization completed on the basis of negligible forces. -- 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 14 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 1.3823 1.4002 1.6375 1.4278 1.0794 1.3965 1.4142 1.3719 1.3901 1.0863 1.4089 1.5095 1.3865 1.0871 1.4005 1.0862 1.4429 1.2368 1.6779 1.6801 1.0958 1.0866 1.0961 1.0929 1.0951 1.0951 1.5394 1.5383 1.5354 1.0959 1.0961 1.1017 1.0933 1.1019 1.0941 1.1018 1.0956 1.0948 1.5394 1.5398 1.5358 1.1019 1.0921 1.0954 1.0974 1.0937 1.1015 1.0941 1.0951 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 23 23 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 14 14 14 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 15 23 24 37 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 49 106.1985 129.2706 124.5208 109.5059 124.7144 125.7791 122.2563 130.0549 107.6889 118.842 120.9159 120.2418 119.2699 120.8854 119.8447 121.8928 118.7124 119.3948 119.5638 120.0702 120.366 105.984 135.8415 118.1744 110.6215 127.4572 121.8731 108.5492 108.6824 110.28 104.8836 103.246 120.4279 110.6965 108.5612 110.6513 109.145 108.5391 109.2215 111.2262 111.3879 111.3922 107.6905 107.7163 107.2264 107.3828 115.2238 112.7237 106.8114 107.0194 107.2369 111.2218 110.8968 111.542 107.609 107.5552 107.8362 111.2478 110.8085 112.0387 107.5967 107.5574 107.3822 110.9931 111.5841 111.5863 107.738 107.0382 107.6856 111.4478 108.5692 115.3404 105.8119 107.3083 107.8941 110.9409 112.5417 110.6801 107.2046 107.7911 107.4701 110.5689 111.7641 111.1936 107.4429 107.6831 108.0114 111.811 111.3462 111.2589 107.7228 107.2968 107.1724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 37 37 37 1 1 1 23 23 23 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 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 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 24 24 24 24 24 24 24 24 24 37 37 37 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 3 15 23 24 37 23 24 37 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 25 29 33 25 29 33 25 29 33 38 42 46 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 -0.3429 179.901 178.5259 -1.2301 0.2045 -177.2811 -178.7326 3.7817 -172.1956 74.2598 -59.7597 6.486 -107.0587 118.9219 0.3534 -179.5183 -179.8938 0.2345 0.3569 -179.8194 -179.6534 0.1703 179.7713 -0.3301 -0.2205 179.6782 -179.9763 -2.3265 0.0146 177.6644 -0.1758 179.8919 179.9992 0.0669 -0.0206 179.9562 179.9124 -0.1108 -0.5385 119.6084 -120.7211 179.5296 -60.3235 59.347 0.0457 -179.9726 -179.931 0.0508 179.9839 0.1238 0.0022 -179.8579 -122.7069 -2.9263 116.9209 60.0644 179.8449 -60.3079 64.3541 -54.4931 -178.0252 -51.5802 -170.4274 66.0406 -167.115 74.0378 -49.4942 -158.9217 -42.7664 78.4136 -43.1113 73.044 -165.776 73.2663 -170.5784 -49.3984 -59.0816 60.6299 -179.158 65.0482 -175.2403 -55.0282 179.644 -60.6445 59.5676 60.8054 -179.5402 -59.631 -58.3589 61.2956 -178.7953 -172.8077 -53.1532 66.7559 -169.7682 -49.5869 70.935 -51.9334 68.2479 -171.2302 62.3759 -177.4428 -56.921 173.224 -66.6608 53.6111 55.3938 175.509 -64.2191 -59.6138 60.5014 -179.2267 -54.33 65.3106 -173.8991 65.4084 -174.951 -54.1608 -179.9861 -60.3455 60.4448 -55.5003 65.0594 -175.456 179.6557 -59.7847 59.7 66.0445 -173.3958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (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:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.4/rA:49nC3C3C3C3C3C3C3C3HHHNHB4CHHHCHHHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;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;-1.787,-.5694,-1.6118;-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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0.06363 0.16952 0.54966 0.01763 0.01505 0.02492 0.02948 0.01665 1.10432 0.88490 0.23526 0.21674 0.18832 0.73620 0.54815 0.51718 0.46619 0.47525 0.37005 0.31077 0.18342 0.07156 0.00924 0.01395 -0.06192 0.01960 0.01008 0.01659 0.01026 0.00673 0.27291 0.48489 0.06507 -0.00400 0.00619 0.01182 0.00321 0.27012 0.45570 0.04494 0.01854 0.01604 0.00477 0.00408 0.27280 0.48563 0.05178 -0.00866 0.00735 0.00719 0.00664 1.10426 0.88501 0.21088 0.21625 0.21745 0.73289 0.51372 0.51428 0.51374 0.48128 0.24084 0.33802 0.34264 0.03843 -0.00537 0.00307 0.03092 0.00929 0.00667 0.00851 0.00698 0.01417 0.27206 0.48622 0.06412 -0.00883 0.00460 0.00646 0.01154 0.27078 0.48657 0.05077 0.00112 0.00754 0.00993 0.00506 0.27082 0.48631 0.05185 0.00170 0.00596 0.00845 0.00813 0.26521 0.52732 0.38625 -0.46638 0.00221 0.00315 0.00579 1.10449 0.88511 0.19514 0.22382 0.19547 0.72566 0.47803 0.53533 0.48152 0.53547 0.25338 0.36600 0.25223 -0.37094 -0.13465 0.03559 -0.06611 0.01230 0.01524 0.01596 0.01563 0.00984 1.10436 0.88484 0.21538 0.21026 0.21251 0.73949 0.50826 0.49741 0.50408 0.48105 0.32630 0.33339 0.30398 0.19472 -0.00578 0.03139 0.02861 0.01046 0.00585 0.01341 0.01615 0.00268 0.27293 0.47521 0.06998 -0.01669 0.01213 0.00497 0.00519 0.27321 0.48048 0.07679 -0.02708 0.00501 0.00790 0.00892 0.27270 0.48425 0.10043 0.00001 0.00512 0.01127 0.00509 1.10433 0.88485 0.21716 0.20837 0.21474 0.73709 0.50973 0.49651 0.50746 0.48245 0.35472 0.31263 0.29914 0.16595 0.02416 0.02918 0.01995 0.01154 0.00973 0.00779 0.01423 0.00465 0.27308 0.46889 0.07828 0.00915 0.01298 0.00484 0.00507 0.27262 0.48498 0.10225 -0.01188 0.00562 0.01059 0.00531 0.27412 0.47811 0.09929 0.00595 0.00695 0.00551 0.01015 1.10435 0.88488 0.21448 0.21170 0.21262 0.73886 0.50920 0.49989 0.50213 0.47289 0.26977 0.34311 0.33843 0.12180 -0.02149 0.02664 0.01860 0.00449 0.01338 0.01092 0.01167 0.00825 0.27274 0.48481 0.10093 0.00158 0.00480 0.01090 0.00585 0.27334 0.47724 0.07682 -0.01720 0.00486 0.00872 0.00820 0.27416 0.48095 0.09693 -0.01101 0.00734 0.00530 0.00984 1.10449 0.88513 0.20269 0.20565 0.20565 0.72543 0.49379 0.50124 0.50062 0.53961 0.28211 0.29537 0.29044 -0.36381 -0.01602 -0.01466 -0.10699 0.01443 0.01365 0.01320 0.01233 0.01496 1.10435 0.88486 0.21253 0.21253 0.21388 0.73961 0.50532 0.50149 0.50442 0.47342 0.28603 0.33475 0.32596 0.15525 0.01880 -0.00322 0.00642 0.00859 0.00878 0.01135 0.00424 0.01544 0.27282 0.48548 0.10652 0.00582 0.00624 0.00792 0.00739 0.27470 0.47854 0.09962 0.02130 0.00755 0.01017 0.00532 0.27310 0.47835 0.07961 -0.02604 0.00507 0.00626 0.01062 1.10435 0.88486 0.21649 0.20996 0.21237 0.73839 0.50872 0.49998 0.50201 0.48304 0.32361 0.29192 0.34590 0.20630 -0.02146 0.03958 0.02653 0.00425 0.01109 0.01376 0.00904 0.01026 0.27269 0.48161 0.08180 -0.01148 0.00532 0.00606 0.01038 0.27281 0.47086 0.05696 0.02021 0.01077 0.00534 0.00665 0.27285 0.48513 0.09995 -0.01094 0.00702 0.00743 0.00705 1.10434 0.88484 0.21293 0.21404 0.21235 0.73801 0.50273 0.50411 0.50488 0.47693 0.34213 0.32308 0.29317 0.06437 0.02851 0.00961 0.02367 0.00814 0.01280 0.01125 0.00340 0.01294 0.27387 0.47656 0.10070 0.01032 0.01054 0.00565 0.00626 0.27408 0.47942 0.10164 -0.02168 0.00759 0.00981 0.00501 0.27250 0.48440 0.10260 -0.01156 0.00656 0.00780 0.00719 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 -0.676372 -0.641595 0.066481 -0.860994 0.519559 -0.618810 -0.255392 0.669405 0.145217 0.169694 0.185636 0.458146 0.207394 -0.489444 -0.332834 0.159929 0.185818 0.177271 -0.423926 0.163835 0.168222 0.166792 0.276437 0.235484 -0.618832 0.176276 0.174768 0.121141 -0.616360 0.147710 0.130519 0.119916 -0.496572 0.118386 0.168022 0.136488 0.200665 -0.524780 0.107804 0.102799 0.173022 -0.620960 0.153614 0.156398 0.131519 -0.488248 0.116121 0.144131 0.130499 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 71 72 73 74 75 76 77 78 79 80 O O O O O V V V V V -0.279693 -0.254767 -0.250024 -0.229629 -0.200132 0.070621 0.078614 0.080957 0.086510 0.088960 1.384090 1.208441 1.148340 1.379466 1.287593 0.118185 0.125682 0.109549 0.122972 0.118785 7.792644509920D+02 4.7931 -0.6462 -0.7918 4.9008 -169.0953 -147.0853 -138.1541 -0.8993 -6.6296 6.6795 -17.6504 4.3596 13.2908 -0.8993 -6.6296 6.6795 85.7308 -7.2760 -8.7871 30.2870 2.8441 -5.3518 29.5312 -2.3760 -5.5228 -1.5837 -7502.3771 -1625.8754 -1500.6068 254.3011 -287.3510 292.0131 137.3728 -251.9049 164.8658 -1537.9764 -1464.4295 -524.5470 79.0206 -102.5769 107.7326 0 -783.059457 5.123E-9 4.876E-6 -13.122617,3.2412506,9.8813664,-0.6686073,-4.9289812,4.9660628 C01 [X(C18H29B1N1)] 1.8630175 -0.2786203 -0.2692437 -0.000000059 -0.000002954 0.000000727 0.000002149 -0.000004922 0.000003228 -0.000006116 0.000006240 0.000004075 0.000003222 0.000001979 0.000002333 -0.000000391 0.000001308 -0.000001853 -0.000005259 0.000001189 0.000009178 0.000003470 -0.000006402 0.000005576 -0.000005092 0.000000834 -0.000003392 0.000002308 0.000008866 0.000000230 -0.000002356 -0.000002401 0.000005811 -0.000004118 -0.000005611 0.000005487 0.000002831 0.000004646 -0.000002906 -0.000003331 -0.000006009 0.000003452 -0.000000351 -0.000001606 -0.000002387 0.000003622 0.000006157 -0.000000288 0.000003571 0.000007803 -0.000005300 0.000003299 0.000008886 -0.000003004 0.000002070 0.000011258 -0.000000426 -0.000000110 0.000006223 0.000002804 0.000003581 0.000011338 0.000001614 -0.000000431 0.000005747 0.000007410 0.000002090 0.000003751 0.000001695 0.000003361 0.000001754 -0.000002954 -0.000001024 0.000000670 0.000002678 0.000000616 0.000004466 0.000005369 -0.000000372 0.000005793 0.000006029 0.000001301 0.000008026 0.000003409 -0.000000844 0.000006582 0.000008125 -0.000002350 -0.000003111 0.000006438 -0.000003534 -0.000002993 0.000007426 -0.000003702 -0.000001463 0.000009266 -0.000003553 -0.000006153 0.000004866 -0.000000207 0.000001506 0.000002809 -0.000001064 0.000001664 0.000004742 0.000001207 0.000002591 -0.000000988 -0.000001587 -0.000003197 0.000000615 0.000002328 -0.000002649 -0.000005115 0.000000480 -0.000001697 -0.000008870 0.000001324 -0.000006589 -0.000010699 0.000001522 -0.000003857 -0.000006513 0.000002946 -0.000000759 -0.000009502 0.000001662 -0.000004697 -0.000008557 0.000002394 -0.000000415 -0.000010552 0.000001035 -0.000004989 -0.000007091 0.000001471 -0.000007148 -0.000011233 -0.000001615 -0.000010923 -0.000003844 -0.000002523 -0.000008892 -0.000001628 -0.000002413 -0.000008487 -0.000001631 -0.000001458 -0.000011351 -0.000006659 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:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.4/rA:49nC3C3C3C3C3C3C3C3HHHNHB4CHHHCHHHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;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:-.2375,-.0319,-.0352;.3137,.4058,1.1545;2.0127,-.3849,-.1255;3.3107,-.7297,-.5084;4.3547,-.503,.3809;4.0768,.0697,1.6378;2.7887,.4159,2.0164;1.7254,.1936,1.1325;3.507,-1.1705,-1.4817;4.9,.2424,2.3265;2.6082,.8561,2.9929;.8284,-.5111,-.8065;-.2471,.8364,1.9701;-1.8053,-.0477,-.5073;.7752,-1.0254,-2.1536;1.1739,-2.0453,-2.1948;-.2613,-1.0345,-2.4797;1.3612,-.3945,-2.8317;5.7751,-.8603,.0157;5.828,-1.3007,-.9832;6.4239,.0218,.0253;6.1992,-1.5826,.7211;-1.8879,-.6633,-1.5769;-2.2715,1.5214,-.876;-1.4364,1.9769,-2.0863;-.3638,1.9386,-1.8652;-1.6196,1.3312,-2.953;-1.6787,3.011,-2.3788;-2.0376,2.5541,.2399;-.977,2.6288,.4947;-2.3758,3.5544,-.0753;-2.5799,2.2992,1.1554;-3.7479,1.6207,-1.2857;-3.9781,2.618,-1.6937;-4.0046,.8797,-2.0508;-4.4144,1.4617,-.4318;-2.7214,-.9822,.5464;-4.0322,-1.4506,-.111;-4.5685,-2.159,.5408;-4.7145,-.6238,-.3199;-3.8292,-1.9574,-1.0606;-1.935,-2.2647,.8746;-1.6463,-2.7863,-.0467;-1.0179,-2.0472,1.4294;-2.5407,-2.9601,1.477;-3.0927,-.3038,1.8733;-2.208,.0543,2.4083;-3.7541,.5539,1.7112;-3.6215,-1.0002,2.5439; Gaussian 16 GINC-IRENE4088 PENASFRA tbu_indole_hydride 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:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.4/rA:49nC3C3C3C3C3C3C3C3HHHNHB4CHHHCHHHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;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:-.2375,-.0319,-.0352;.3137,.4058,1.1545;2.0127,-.3849,-.1255;3.3107,-.7297,-.5084;4.3547,-.503,.3809;4.0768,.0697,1.6378;2.7887,.4159,2.0164;1.7254,.1936,1.1325;3.507,-1.1705,-1.4817;4.9,.2424,2.3265;2.6082,.8561,2.9929;.8284,-.5111,-.8065;-.2471,.8364,1.9701;-1.8053,-.0477,-.5073;.7752,-1.0254,-2.1536;1.1739,-2.0453,-2.1948;-.2613,-1.0345,-2.4797;1.3612,-.3945,-2.8317;5.7751,-.8603,.0157;5.828,-1.3007,-.9832;6.4239,.0218,.0253;6.1992,-1.5826,.7211;-1.8879,-.6633,-1.5769;-2.2715,1.5214,-.876;-1.4364,1.9769,-2.0863;-.3638,1.9386,-1.8652;-1.6196,1.3312,-2.953;-1.6787,3.011,-2.3788;-2.0376,2.5541,.2399;-.977,2.6288,.4947;-2.3758,3.5544,-.0753;-2.5799,2.2992,1.1554;-3.7479,1.6207,-1.2857;-3.9781,2.618,-1.6937;-4.0046,.8797,-2.0508;-4.4144,1.4617,-.4318;-2.7214,-.9822,.5464;-4.0322,-1.4506,-.111;-4.5685,-2.159,.5408;-4.7145,-.6238,-.3199;-3.8292,-1.9574,-1.0606;-1.935,-2.2647,.8746;-1.6463,-2.7863,-.0467;-1.0179,-2.0472,1.4294;-2.5407,-2.9601,1.477;-3.0927,-.3038,1.8733;-2.208,.0543,2.4083;-3.7541,.5539,1.7112;-3.6215,-1.0002,2.5439; tbu_indole_hydride 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 14 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 1.3823 1.4002 1.6375 1.4278 1.0794 1.3965 1.4142 1.3719 1.3901 1.0863 1.4089 1.5095 1.3865 1.0871 1.4005 1.0862 1.4429 1.2368 1.6779 1.6801 1.0958 1.0866 1.0961 1.0929 1.0951 1.0951 1.5394 1.5383 1.5354 1.0959 1.0961 1.1017 1.0933 1.1019 1.0941 1.1018 1.0956 1.0948 1.5394 1.5398 1.5358 1.1019 1.0921 1.0954 1.0974 1.0937 1.1015 1.0941 1.0951 1.102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 23 23 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 14 14 14 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 15 23 24 37 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 49 106.1985 129.2706 124.5208 109.5059 124.7144 125.7791 122.2563 130.0549 107.6889 118.842 120.9159 120.2418 119.2699 120.8854 119.8447 121.8928 118.7124 119.3948 119.5638 120.0702 120.366 105.984 135.8415 118.1744 110.6215 127.4572 121.8731 108.5492 108.6824 110.28 104.8836 103.246 120.4279 110.6965 108.5612 110.6513 109.145 108.5391 109.2215 111.2262 111.3879 111.3922 107.6905 107.7163 107.2264 107.3828 115.2238 112.7237 106.8114 107.0194 107.2369 111.2218 110.8968 111.542 107.609 107.5552 107.8362 111.2478 110.8085 112.0387 107.5967 107.5574 107.3822 110.9931 111.5841 111.5863 107.738 107.0382 107.6856 111.4478 108.5692 115.3404 105.8119 107.3083 107.8941 110.9409 112.5417 110.6801 107.2046 107.7911 107.4701 110.5689 111.7641 111.1936 107.4429 107.6831 108.0114 111.811 111.3462 111.2589 107.7228 107.2968 107.1724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D130 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 37 37 37 1 1 1 23 23 23 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 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 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 24 24 24 24 24 24 24 24 24 37 37 37 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 3 15 23 24 37 23 24 37 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 25 29 33 25 29 33 25 29 33 38 42 46 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 -0.3429 179.901 178.5259 -1.2301 0.2045 -177.2811 -178.7326 3.7817 -172.1956 74.2598 -59.7597 6.486 -107.0587 118.9219 0.3534 -179.5183 -179.8938 0.2345 0.3569 -179.8194 -179.6534 0.1703 179.7713 -0.3301 -0.2205 179.6782 -179.9763 -2.3265 0.0146 177.6644 -0.1758 179.8919 179.9992 0.0669 -0.0206 179.9562 179.9124 -0.1108 -0.5385 119.6084 -120.7211 179.5296 -60.3235 59.347 0.0457 -179.9726 -179.931 0.0508 179.9839 0.1238 0.0022 -179.8579 -122.7069 -2.9263 116.9209 60.0644 179.8449 -60.3079 64.3541 -54.4931 -178.0252 -51.5802 -170.4274 66.0406 -167.115 74.0378 -49.4942 -158.9217 -42.7664 78.4136 -43.1113 73.044 -165.776 73.2663 -170.5784 -49.3984 -59.0816 60.6299 -179.158 65.0482 -175.2403 -55.0282 179.644 -60.6445 59.5676 60.8054 -179.5402 -59.631 -58.3589 61.2956 -178.7953 -172.8077 -53.1532 66.7559 -169.7682 -49.5869 70.935 -51.9334 68.2479 -171.2302 62.3759 -177.4428 -56.921 173.224 -66.6608 53.6111 55.3938 175.509 -64.2191 -59.6138 60.5014 -179.2267 -54.33 65.3106 -173.8991 65.4084 -174.951 -54.1608 -179.9861 -60.3455 60.4448 -55.5003 65.0594 -175.456 179.6557 -59.7847 59.7 66.0445 -173.3958 -53.9112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00164 0.00198 0.00263 0.00356 0.00391 0.00397 0.00493 0.00528 0.00758 0.01074 0.01245 0.01295 0.01453 0.01541 0.01717 0.01803 0.01909 0.01981 0.02083 0.02632 0.03051 0.03370 0.03562 0.03622 0.03881 0.04065 0.04467 0.04484 0.04518 0.04540 0.04551 0.04561 0.04582 0.04614 0.04657 0.04705 0.04745 0.04750 0.04963 0.05068 0.05386 0.05635 0.05759 0.05887 0.06092 0.06146 0.06423 0.06568 0.10258 0.10789 0.11086 0.11430 0.11466 0.11547 0.11561 0.11620 0.11931 0.11998 0.12094 0.12289 0.13010 0.13107 0.13224 0.13354 0.13517 0.13971 0.14124 0.14163 0.14431 0.14485 0.14599 0.14616 0.15002 0.15370 0.15484 0.15925 0.16335 0.16595 0.17248 0.17285 0.17725 0.18090 0.18135 0.18588 0.18721 0.19301 0.19896 0.20201 0.20786 0.22621 0.24786 0.26815 0.27064 0.27311 0.27422 0.27701 0.29260 0.30099 0.30355 0.31394 0.31584 0.31693 0.31708 0.31729 0.31808 0.31969 0.32240 0.32512 0.32714 0.33093 0.33111 0.33126 0.33216 0.33308 0.33515 0.33552 0.33693 0.33791 0.33964 0.34072 0.34244 0.34328 0.34519 0.34898 0.34929 0.35172 0.35623 0.35797 0.36104 0.37014 0.38372 0.39404 0.39885 0.40308 0.41873 0.44101 0.46825 0.47839 0.50872 0.51554 Angle between quadratic step and forces= 79.00 degrees. 1 2 0.00036921 0.00000027 0.00000026 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 D130 2.61214 2.64606 3.09440 2.69809 2.03977 2.63908 2.67237 2.59253 2.62683 2.05289 2.66242 2.85249 2.62010 2.05436 2.64656 2.05263 2.72677 2.33718 3.17080 3.17502 2.07086 2.05335 2.07127 2.06526 2.06952 2.06936 2.90897 2.90704 2.90144 2.07090 2.07141 2.08192 2.06605 2.08229 2.06762 2.08211 2.07033 2.06896 2.90905 2.90971 2.90226 2.08234 2.06380 2.06997 2.07380 2.06678 2.08162 2.06751 2.06947 2.08246 1.85351 2.25620 2.17330 1.91124 2.17668 2.19526 2.13377 2.26989 1.87953 2.07418 2.11038 2.09862 2.08165 2.10985 2.09168 2.12743 2.07192 2.08383 2.08678 2.09562 2.10078 1.84977 2.37088 2.06253 1.93071 2.22455 2.12709 1.89454 1.89687 1.92475 1.83056 1.80198 2.10186 1.93202 1.89475 1.93123 1.90494 1.89436 1.90628 1.94126 1.94409 1.94416 1.87955 1.88000 1.87145 1.87418 2.01103 1.96740 1.86421 1.86784 1.87164 1.94119 1.93551 1.94678 1.87813 1.87719 1.88210 1.94164 1.93397 1.95544 1.87792 1.87723 1.87417 1.93720 1.94751 1.94755 1.88038 1.86817 1.87947 1.94513 1.89489 2.01307 1.84677 1.87288 1.88311 1.93628 1.96422 1.93173 1.87107 1.88131 1.87571 1.92979 1.95065 1.94069 1.87523 1.87942 1.88515 1.95147 1.94336 1.94183 1.88012 1.87268 1.87051 -0.00599 3.13987 3.11586 -0.02147 0.00357 -3.09414 -3.11947 0.06600 -3.00538 1.29608 -1.04300 0.11320 -1.86853 2.07558 0.00617 -3.13319 -3.13974 0.00409 0.00623 -3.13844 -3.13554 0.00297 3.13760 -0.00576 -0.00385 3.13598 -3.14118 -0.04061 0.00025 3.10083 -0.00307 3.13971 3.14158 0.00117 -0.00036 3.14083 3.14006 -0.00193 -0.00940 2.08756 -2.10698 3.13338 -1.05284 1.03580 0.00080 -3.14111 -3.14039 0.00089 3.14131 0.00216 0.00004 -3.13911 -2.14164 -0.05107 2.04065 1.04832 3.13889 -1.05257 1.12319 -0.95108 -3.10713 -0.90024 -2.97452 1.15263 -2.91671 1.29220 -0.86384 -2.77371 -0.74641 1.36858 -0.75243 1.27486 -2.89334 1.27874 -2.97715 -0.86216 -1.03117 1.05819 -3.12690 1.13531 -3.05852 -0.96042 3.13538 -1.05845 1.03965 1.06125 -3.13357 -1.04076 -1.01855 1.06981 -3.12057 -3.01606 -0.92770 1.16511 -2.96301 -0.86546 1.23805 -0.90641 1.19115 -2.98853 1.08866 -3.09696 -0.99346 3.02333 -1.16345 0.93569 0.96680 3.06321 -1.12084 -1.04046 1.05595 -3.12810 -0.94824 1.13989 -3.03511 1.14159 -3.05347 -0.94528 -3.14135 -1.05323 1.05496 -0.96866 1.13550 -3.06228 3.13558 -1.04344 1.04196 1.15269 -3.02633 -0.94093 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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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0.00009 0.00024 0.00021 0.00023 -0.00001 -0.00000 0.00003 0.00004 -0.00002 0.00003 -0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00009 -0.00002 0.00009 0.00001 -0.00008 -0.00003 -0.00013 0.00000 0.00002 0.00010 0.00012 0.00166 0.00167 0.00165 0.00155 0.00157 0.00155 -0.00001 0.00004 -0.00003 0.00002 -0.00000 0.00001 -0.00005 -0.00004 0.00004 0.00004 0.00002 -0.00008 -0.00008 -0.00011 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00006 0.00004 0.00007 0.00005 0.00004 0.00006 0.00008 0.00007 0.00009 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00007 -0.00008 -0.00007 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 0.00011 0.00012 0.00012 0.00013 0.00013 0.00014 0.00012 0.00013 0.00013 0.00009 0.00007 0.00008 0.00006 0.00004 0.00006 0.00006 0.00005 0.00006 0.00003 0.00002 0.00002 0.00005 0.00004 0.00004 0.00005 0.00004 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-0.00005 -0.00005 -0.00005 -0.00007 -0.00008 -0.00007 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 0.00011 0.00012 0.00012 0.00013 0.00013 0.00014 0.00012 0.00013 0.00013 0.00009 0.00007 0.00008 0.00006 0.00004 0.00006 0.00006 0.00005 0.00006 0.00003 0.00002 0.00002 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 2.61215 2.64606 3.09440 2.69808 2.03978 2.63909 2.67236 2.59252 2.62682 2.05289 2.66243 2.85249 2.62008 2.05436 2.64657 2.05263 2.72676 2.33717 3.17081 3.17500 2.07086 2.05335 2.07127 2.06526 2.06951 2.06937 2.90897 2.90704 2.90144 2.07090 2.07141 2.08193 2.06605 2.08229 2.06762 2.08211 2.07034 2.06896 2.90906 2.90971 2.90226 2.08234 2.06380 2.06997 2.07380 2.06678 2.08162 2.06751 2.06947 2.08246 1.85351 2.25620 2.17330 1.91124 2.17668 2.19526 2.13377 2.26988 1.87953 2.07418 2.11038 2.09862 2.08165 2.10987 2.09166 2.12743 2.07192 2.08384 2.08678 2.09563 2.10078 1.84977 2.37088 2.06254 1.93070 2.22454 2.12710 1.89453 1.89684 1.92478 1.83060 1.80197 2.10184 1.93203 1.89474 1.93124 1.90494 1.89437 1.90625 1.94127 1.94407 1.94417 1.87956 1.87999 1.87144 1.87420 2.01101 1.96742 1.86421 1.86784 1.87163 1.94119 1.93552 1.94677 1.87814 1.87719 1.88209 1.94163 1.93398 1.95544 1.87792 1.87723 1.87417 1.93719 1.94751 1.94756 1.88038 1.86817 1.87947 1.94511 1.89488 2.01309 1.84676 1.87288 1.88312 1.93629 1.96423 1.93173 1.87108 1.88130 1.87571 1.92977 1.95065 1.94070 1.87523 1.87944 1.88516 1.95148 1.94336 1.94183 1.88011 1.87269 1.87051 -0.00598 3.13983 3.11599 -0.02138 0.00358 -3.09425 -3.11958 0.06578 -3.00528 1.29615 -1.04291 0.11344 -1.86831 2.07581 0.00616 -3.13319 -3.13971 0.00413 0.00621 -3.13841 -3.13556 0.00300 3.13762 -0.00575 -0.00383 3.13598 -3.14119 -0.04051 0.00024 3.10092 -0.00305 3.13962 3.14155 0.00104 -0.00036 3.14085 3.14016 -0.00181 -0.00774 2.08923 -2.10533 3.13494 -1.05128 1.03735 0.00078 -3.14108 -3.14042 0.00090 3.14131 0.00217 -0.00002 -3.13915 -2.14160 -0.05103 2.04067 1.04824 3.13881 -1.05268 1.12318 -0.95109 -3.10712 -0.90025 -2.97452 1.15264 -2.91671 1.29220 -0.86383 -2.77365 -0.74637 1.36864 -0.75238 1.27489 -2.89328 1.27882 -2.97709 -0.86208 -1.03116 1.05821 -3.12689 1.13529 -3.05852 -0.96043 3.13536 -1.05846 1.03963 1.06120 -3.13362 -1.04080 -1.01861 1.06976 -3.12062 -3.01612 -0.92775 1.16506 -2.96308 -0.86553 1.23797 -0.90645 1.19110 -2.98858 1.08862 -3.09702 -0.99351 3.02344 -1.16333 0.93581 0.96693 3.06334 -1.12070 -1.04034 1.05607 -3.12797 -0.94815 1.13996 -3.03503 1.14165 -3.05343 -0.94523 -3.14129 -1.05318 1.05502 -0.96863 1.13552 -3.06226 3.13563 -1.04340 1.04200 1.15274 -3.02629 -0.94089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003278 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.645818e-09 Optimization completed on the basis of negligible forces. -- 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 14 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 1.3823 1.4002 1.6375 1.4278 1.0794 1.3965 1.4142 1.3719 1.3901 1.0863 1.4089 1.5095 1.3865 1.0871 1.4005 1.0862 1.4429 1.2368 1.6779 1.6801 1.0958 1.0866 1.0961 1.0929 1.0951 1.0951 1.5394 1.5383 1.5354 1.0959 1.0961 1.1017 1.0933 1.1019 1.0941 1.1018 1.0956 1.0948 1.5394 1.5398 1.5358 1.1019 1.0921 1.0954 1.0974 1.0937 1.1015 1.0941 1.0951 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 23 23 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 14 14 14 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 15 23 24 37 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 49 106.1985 129.2706 124.5208 109.5059 124.7144 125.7791 122.2563 130.0549 107.6889 118.842 120.9159 120.2418 119.2699 120.8854 119.8447 121.8928 118.7124 119.3948 119.5638 120.0702 120.366 105.984 135.8415 118.1744 110.6215 127.4572 121.8731 108.5492 108.6824 110.28 104.8836 103.246 120.4279 110.6965 108.5612 110.6513 109.145 108.5391 109.2215 111.2262 111.3879 111.3922 107.6905 107.7163 107.2264 107.3828 115.2238 112.7237 106.8114 107.0194 107.2369 111.2218 110.8968 111.542 107.609 107.5552 107.8362 111.2478 110.8085 112.0387 107.5967 107.5574 107.3822 110.9931 111.5841 111.5863 107.738 107.0382 107.6856 111.4478 108.5692 115.3404 105.8119 107.3083 107.8941 110.9409 112.5417 110.6801 107.2046 107.7911 107.4701 110.5689 111.7641 111.1936 107.4429 107.6831 108.0114 111.811 111.3462 111.2589 107.7228 107.2968 107.1724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 12 12 14 14 2 2 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 23 23 23 37 37 37 1 1 1 23 23 23 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 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 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 24 24 24 24 24 24 24 24 24 37 37 37 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 3 15 23 24 37 23 24 37 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 25 29 33 25 29 33 25 29 33 38 42 46 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 -0.3429 179.901 178.5259 -1.2301 0.2045 -177.2811 -178.7326 3.7817 -172.1956 74.2598 -59.7597 6.486 -107.0587 118.9219 0.3534 -179.5183 -179.8938 0.2345 0.3569 -179.8194 -179.6534 0.1703 179.7713 -0.3301 -0.2205 179.6782 -179.9763 -2.3265 0.0146 177.6644 -0.1758 179.8919 179.9992 0.0669 -0.0206 179.9562 179.9124 -0.1108 -0.5385 119.6084 -120.7211 179.5296 -60.3235 59.347 0.0457 -179.9726 -179.931 0.0508 179.9839 0.1238 0.0022 -179.8579 -122.7069 -2.9263 116.9209 60.0644 179.8449 -60.3079 64.3541 -54.4931 -178.0252 -51.5802 -170.4274 66.0406 -167.115 74.0378 -49.4942 -158.9217 -42.7664 78.4136 -43.1113 73.044 -165.776 73.2663 -170.5784 -49.3984 -59.0816 60.6299 -179.158 65.0482 -175.2403 -55.0282 179.644 -60.6445 59.5676 60.8054 -179.5402 -59.631 -58.3589 61.2956 -178.7953 -172.8077 -53.1532 66.7559 -169.7682 -49.5869 70.935 -51.9334 68.2479 -171.2302 62.3759 -177.4428 -56.921 173.224 -66.6608 53.6111 55.3938 175.509 -64.2191 -59.6138 60.5014 -179.2267 -54.33 65.3106 -173.8991 65.4084 -174.951 -54.1608 -179.9861 -60.3455 60.4448 -55.5003 65.0594 -175.456 179.6557 -59.7847 59.7 66.0445 -173.3958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.382287 0.000000 2.279452 2.269441 0.000000 3.646953 3.610660 1.396542 0.000000 4.634981 4.213591 2.399064 1.390057 0.000000 4.628435 3.808936 2.752593 2.415014 1.408892 0.000000 3.683415 2.620878 2.414848 2.821276 2.443657 1.386497 0.000000 2.295043 1.427770 1.414159 2.461350 2.821939 2.408298 1.400500 0.000000 4.172514 4.430781 2.165504 1.086344 2.152558 3.405023 3.907612 3.445141 0.000000 5.660998 4.736576 3.839657 3.392335 2.153705 1.087121 2.140989 3.392104 4.294127 0.000000 4.249205 2.974459 3.408700 3.907335 3.423398 2.147424 1.086205 2.163162 4.993678 2.464348 0.000000 1.400235 2.225144 1.371907 2.509647 3.720849 4.106606 3.559648 2.249658 2.839992 5.192475 4.412743 0.000000 2.185228 1.079402 3.315125 4.610199 5.049409 4.403986 3.065229 2.237348 5.480539 5.193595 3.033099 3.268352 0.000000 1.637485 2.730853 3.851826 5.161264 6.240363 6.262205 5.262105 3.900433 5.516412 7.285387 5.705080 2.690868 3.057338 0.000000 2.549568 3.633890 2.460651 3.036927 4.416979 5.145395 4.849848 3.631470 2.816973 6.220412 5.778117 1.442942 4.638601 3.213274 0.000000 3.272594 4.238638 2.782534 3.023350 4.373869 5.252560 5.138072 4.048211 2.591774 6.289709 6.114561 2.097773 5.260258 3.964048 1.095850 0.000000 2.642221 3.951257 3.336902 4.091183 5.456446 6.082125 5.623276 4.301522 3.900567 7.167246 6.462000 2.064199 4.827116 2.692192 1.086586 1.778365 0.000000 3.241592 4.198574 2.783527 3.051326 4.392447 5.250399 5.118504 4.024139 2.651226 6.287794 6.086457 2.097384 5.211479 3.943369 1.096070 1.779341 1.779390 0.000000 6.069550 5.720745 3.794941 2.522881 1.509473 2.525901 3.814412 4.331027 2.735428 2.705849 4.673172 5.026666 6.554821 7.641740 5.452709 5.240363 6.534127 5.273211 0.000000 6.268799 6.155419 4.016289 2.624510 2.160431 3.437121 4.602269 4.851790 2.377469 3.767774 5.552220 5.064595 7.084899 7.750052 5.193873 4.866522 6.276095 4.918332 1.092891 0.000000 6.661873 6.225576 4.432528 3.246838 2.164150 2.848036 4.163461 4.830271 3.493008 2.768850 4.905295 5.682041 6.996348 8.246756 6.144318 6.063405 7.216842 5.828092 1.095143 1.766677 0.000000 6.663895 6.227449 4.436026 3.253105 2.164139 2.841607 4.159666 4.831037 3.502912 2.756017 4.899293 5.685707 6.997641 8.242419 6.163989 5.828448 7.230740 6.118857 1.095059 1.766900 1.763179 0.000000 2.345102 3.667486 4.171169 5.307700 6.544395 6.815415 5.995637 4.596869 5.419566 7.882474 6.588376 2.827577 4.185959 1.236781 2.748820 3.415650 1.897067 3.493443 7.829223 7.764912 8.492546 8.457415 0.000000 2.693875 3.471432 4.748837 6.030219 7.041634 6.980570 5.932518 4.666124 6.403443 7.957602 6.262832 3.707459 3.559178 1.677915 4.171408 5.131400 3.625635 4.548847 8.438906 8.577691 8.869696 9.161801 2.326174 0.000000 3.111236 4.004292 4.617275 5.687774 6.765668 6.921194 6.092765 4.851652 5.891425 7.914096 6.588934 3.599641 4.378332 2.593907 3.729530 4.796196 3.256396 3.742430 8.029578 8.045537 8.370570 8.880018 2.726514 1.539362 0.000000 2.692131 3.453566 3.751366 4.739477 5.768053 5.956771 5.227269 4.049220 4.979592 6.939431 5.797039 2.922850 3.992229 2.804863 3.188364 4.283056 3.037669 3.058272 7.004097 7.043332 7.302123 7.884208 3.029181 2.189028 1.095872 0.000000 3.504526 4.633083 4.912525 5.876306 7.083159 7.424023 6.705702 5.401348 5.891079 8.459576 7.311195 3.740858 5.134705 2.813738 3.453604 4.447362 2.768670 3.446430 8.264188 8.140810 8.676558 9.117170 2.437964 2.185149 1.096141 1.768969 0.000000 4.102336 4.820945 5.498758 6.510461 7.507777 7.609963 6.783193 5.644100 6.721722 8.549042 7.202576 4.600354 5.068689 3.588118 4.729185 5.808435 4.287866 4.587363 8.733863 8.768633 8.964823 9.631872 3.766647 2.197459 1.101707 1.772854 1.776251 0.000000 3.162839 3.313672 5.017599 6.320439 7.087139 6.746353 5.569757 4.530935 6.897772 7.604569 5.660950 4.324867 3.024896 2.716958 5.143306 6.115248 4.840404 5.448032 8.529176 8.844348 8.834941 9.229803 3.697918 1.538337 2.471013 2.758963 3.444509 2.682383 0.000000 2.811931 2.653896 4.290174 5.538103 6.184545 5.779073 4.625387 3.693307 6.200588 6.602346 4.715706 3.848588 2.433591 2.975552 4.841173 5.805796 4.772725 5.066812 7.615417 7.995799 7.860719 8.323806 3.994854 2.186513 2.701416 2.534048 3.739380 2.982514 1.093309 0.000000 4.175521 4.319605 5.897350 7.132785 7.872053 7.530856 6.395139 5.438137 7.675206 8.347176 6.444741 5.227728 4.012727 3.672479 5.934808 6.960503 5.595502 6.095577 9.270046 9.575820 9.482781 10.027588 4.503464 2.187467 2.723050 3.140438 3.714197 2.467223 1.101899 1.771415 0.000000 3.512583 3.457962 5.471432 6.829431 7.519321 7.036696 5.754158 4.792652 7.486177 7.845444 5.689931 4.833535 2.871428 2.978704 5.767048 6.647511 5.450055 6.219736 9.004795 9.392753 9.355825 9.608792 4.089051 2.196990 3.452544 3.763619 4.328724 3.716091 1.094136 1.764701 1.769651 0.000000 4.076500 4.891517 6.209068 7.480111 8.540461 8.495815 7.421816 6.151540 7.775753 9.472838 7.700084 5.071154 4.844651 2.676397 5.311609 6.204026 4.542246 5.705618 9.926516 10.016116 10.379817 10.641103 2.959862 1.535374 2.471958 3.448018 2.719040 2.721996 2.474599 3.444348 2.662105 2.789917 0.000000 4.874887 5.605809 6.882272 8.107910 9.136717 9.081540 8.025226 6.811382 8.391888 10.031283 8.273309 5.803491 5.524229 3.637900 6.006607 6.967087 5.270019 6.235250 10.494980 10.583906 10.858016 11.271793 3.892187 2.187111 2.650505 3.681586 2.967191 2.431250 2.740081 3.714180 2.462379 3.189629 1.101803 0.000000 4.368600 5.398679 6.443061 7.647355 8.814886 8.920252 7.931361 6.590659 7.807088 9.942790 8.316750 5.180751 5.503423 2.842375 5.146450 5.949189 4.226140 5.570019 10.145896 10.127797 10.667672 10.856490 2.661877 2.189804 2.792881 3.796148 2.589552 3.171677 3.452471 4.324866 3.702590 3.784749 1.095573 1.774761 0.000000 4.453659 5.097671 6.694128 8.030285 9.023193 8.850003 7.679412 6.461640 8.413058 9.790530 7.836654 5.614229 4.850407 3.015211 6.006850 6.829095 5.260537 6.524038 10.460295 10.622664 10.943115 11.101629 3.494255 2.189279 3.445451 4.323131 3.766204 3.697997 2.700678 3.746468 2.943198 2.566376 1.094845 1.766231 1.768547 0.000000 2.722397 3.392341 4.818696 6.128832 7.094255 6.965175 5.871728 4.636816 6.553021 7.921795 6.145698 3.828015 3.384697 1.680149 4.417966 4.880384 3.900294 5.331560 8.513910 8.690969 9.215030 8.942512 2.303212 2.914418 4.163992 4.461544 4.337253 5.058694 3.614841 4.010601 4.592004 3.340446 3.344493 4.422520 3.443681 3.129862 0.000000 4.051992 4.892264 6.138120 7.388891 8.454601 8.433627 7.384768 6.115524 7.667940 9.412369 7.684417 4.999217 4.887529 2.661605 5.240644 5.639126 4.472556 6.132481 9.825843 9.899816 10.560178 10.266058 2.714145 3.538080 4.731551 5.293495 4.651456 5.530655 4.487653 5.132472 5.272056 4.215919 3.300565 4.365901 3.032175 2.954741 1.539405 0.000000 4.859447 5.548890 6.848578 8.076197 9.076966 8.995108 7.933225 6.745199 8.383404 9.930178 8.161425 5.801505 5.448792 3.631956 6.090968 6.361729 5.379565 7.046226 10.437978 10.542558 11.218505 10.784629 3.729206 4.563853 5.815238 6.344955 5.751862 6.603347 5.358093 5.985284 6.150617 4.920162 4.277354 5.306689 4.033398 3.752235 2.190104 1.101928 0.000000 4.524992 5.340106 6.734242 8.028116 9.097065 9.033358 7.927066 6.652091 8.321186 10.009684 8.172369 5.565397 5.228185 2.971608 5.801781 6.341084 4.966338 6.578506 10.497621 10.584991 11.162480 11.005117 3.093711 3.298417 4.541998 5.280409 4.509298 5.164055 4.192665 5.021147 4.794469 3.908644 2.627767 3.597070 2.400155 2.109996 2.202610 1.092116 1.766035 0.000000 4.202299 5.258734 6.121599 7.265627 8.436157 8.596221 7.674428 6.347397 7.390257 9.618233 8.110879 4.883579 5.460878 2.837037 4.823207 5.130764 3.949074 5.702626 9.726408 9.679736 10.498670 10.192312 2.389466 3.816044 4.717591 5.275866 4.390680 5.572017 5.025375 5.620190 5.784678 4.958825 3.586095 4.621364 3.010072 3.525353 2.181883 1.095381 1.775307 1.763760 0.000000 2.948703 3.502334 4.485308 5.637915 6.550412 6.494155 5.550033 4.416803 6.030354 7.423709 5.904877 3.679373 3.696732 2.615609 4.248665 4.374336 3.945349 5.300934 7.883861 8.040182 8.707542 8.164223 2.928530 4.184763 5.196775 5.257628 5.261189 6.203520 4.861496 5.000831 5.912516 4.617772 4.801010 5.883070 4.767416 4.662639 1.539754 2.456080 2.656646 3.441640 2.725273 0.000000 3.093846 3.933701 4.377330 5.386500 6.434953 6.614281 5.846376 4.651744 5.588095 7.593422 6.372409 3.446471 4.376001 2.781581 3.661066 3.621727 3.302452 4.745783 7.667470 7.677817 8.545144 7.974389 2.628081 4.431113 5.185731 5.222663 5.039905 6.248906 5.362394 5.483107 6.382547 5.308399 5.037201 6.111941 4.797639 5.084912 2.182308 2.735106 3.045958 3.763618 2.545542 1.097406 0.000000 2.610695 2.804630 3.790161 4.922126 5.687602 5.520961 4.571857 3.554573 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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= 4.22D-14 1.00D-09 XBig12= 1.48D+02 3.72D+00. AX will form 48 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.22D-14 1.00D-09 XBig12= 1.12D+01 3.42D-01. 147 vectors produced by pass 2 Test12= 4.22D-14 1.00D-09 XBig12= 2.71D-01 7.18D-02. 147 vectors produced by pass 3 Test12= 4.22D-14 1.00D-09 XBig12= 2.96D-03 8.65D-03. 147 vectors produced by pass 4 Test12= 4.22D-14 1.00D-09 XBig12= 2.81D-05 6.39D-04. 147 vectors produced by pass 5 Test12= 4.22D-14 1.00D-09 XBig12= 2.04D-07 3.09D-05. 145 vectors produced by pass 6 Test12= 4.22D-14 1.00D-09 XBig12= 1.27D-09 2.47D-06. 42 vectors produced by pass 7 Test12= 4.22D-14 1.00D-09 XBig12= 7.03D-12 1.67D-07. 3 vectors produced by pass 8 Test12= 4.22D-14 1.00D-09 XBig12= 4.05D-14 1.26D-08. 1 vectors produced by pass 9 Test12= 4.22D-14 1.00D-09 XBig12= 2.11D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 1073 with 150 vectors. Isotropic polarizability for W= 0.000000 294.86 Bohr**3. 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222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 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 1.10477 0.88443 0.23404 0.16207 0.20947 0.77156 0.53883 0.40372 0.48671 0.50111 0.15739 0.29299 0.16531 0.06006 0.19091 0.12739 0.30705 0.01471 0.02633 0.01140 0.01075 0.01539 1.10427 0.88471 0.21775 0.20465 0.22656 0.73493 0.50418 0.49435 0.50547 0.46448 0.18206 0.40818 0.24935 -0.11015 0.29470 0.05787 0.16344 0.01255 0.01627 0.00773 0.00858 0.00966 1.10437 0.88467 0.22450 0.19303 0.22340 0.75375 0.50509 0.48061 0.51759 0.38830 0.01039 0.32304 0.17724 -0.01441 0.10272 0.02660 -0.06417 0.01872 0.02819 0.01153 0.01697 0.02140 1.10435 0.88469 0.23320 0.18858 0.22059 0.74737 0.52564 0.46514 0.50431 0.45158 0.17725 0.38262 0.27146 0.09981 0.39182 0.05798 0.09694 0.01330 0.01476 0.00654 0.01006 0.01299 1.10441 0.88491 0.22080 0.18503 0.22613 0.75155 0.51456 0.46090 0.51819 0.40420 0.20443 0.34443 0.22013 -0.42174 0.11613 -0.06798 -0.25830 0.01785 0.02036 0.01103 0.01113 0.01229 1.10437 0.88477 0.23074 0.18866 0.22097 0.74757 0.51746 0.46546 0.50709 0.46141 0.21390 0.36113 0.22930 0.39868 0.04082 0.01185 -0.02292 0.01181 0.02010 0.00740 0.00936 0.00888 1.10440 0.88473 0.23590 0.18185 0.21988 0.75153 0.53132 0.45047 0.50401 0.44737 0.15195 0.36055 0.25951 -0.06187 0.02034 0.06236 0.09116 0.01348 0.01651 0.00664 0.01002 0.01329 1.10435 0.88470 0.23580 0.18345 0.22293 0.75331 0.52988 0.46402 0.51469 0.39791 0.18184 0.34537 0.22131 -0.57403 -0.01536 -0.10388 -0.09339 0.01730 0.02072 0.00941 0.01378 0.01647 0.27241 0.49384 0.08152 -0.01843 0.00469 0.00800 0.01274 0.27336 0.49838 0.06073 -0.02689 0.00973 0.00653 0.00848 0.27272 0.50099 0.05341 -0.03744 0.00458 0.00752 0.01257 1.09529 0.89596 0.25124 0.29550 0.25257 0.84226 0.58145 0.66095 0.58476 0.67533 0.34380 0.54101 0.35504 -0.49018 -0.20124 -0.07642 -0.10450 0.00918 0.01172 0.00548 0.00571 0.00696 0.27347 0.49363 0.08734 -0.08834 0.00764 0.00894 0.00994 1.13197 0.85493 0.15556 0.16623 0.16431 0.58400 0.36034 0.36870 0.36471 0.16984 0.08830 0.09632 0.15484 -0.05715 0.06363 0.16952 0.54966 0.01763 0.01505 0.02492 0.02948 0.01665 1.10432 0.88490 0.23526 0.21674 0.18832 0.73620 0.54815 0.51718 0.46619 0.47525 0.37005 0.31077 0.18342 0.07156 0.00924 0.01395 -0.06192 0.01960 0.01008 0.01659 0.01026 0.00673 0.27291 0.48489 0.06507 -0.00400 0.00619 0.01182 0.00321 0.27012 0.45570 0.04494 0.01854 0.01604 0.00477 0.00408 0.27280 0.48563 0.05178 -0.00866 0.00735 0.00719 0.00664 1.10426 0.88501 0.21088 0.21625 0.21745 0.73289 0.51372 0.51428 0.51374 0.48128 0.24084 0.33802 0.34264 0.03843 -0.00537 0.00307 0.03092 0.00929 0.00667 0.00851 0.00698 0.01417 0.27206 0.48622 0.06412 -0.00883 0.00460 0.00646 0.01154 0.27078 0.48657 0.05077 0.00112 0.00754 0.00993 0.00506 0.27082 0.48631 0.05185 0.00170 0.00596 0.00845 0.00813 0.26521 0.52732 0.38625 -0.46638 0.00221 0.00315 0.00579 1.10449 0.88511 0.19514 0.22382 0.19547 0.72566 0.47803 0.53533 0.48152 0.53547 0.25338 0.36600 0.25223 -0.37094 -0.13465 0.03559 -0.06611 0.01230 0.01524 0.01596 0.01563 0.00984 1.10436 0.88484 0.21538 0.21026 0.21251 0.73949 0.50826 0.49741 0.50408 0.48105 0.32630 0.33339 0.30398 0.19472 -0.00578 0.03139 0.02861 0.01046 0.00585 0.01341 0.01615 0.00268 0.27293 0.47521 0.06998 -0.01669 0.01213 0.00497 0.00519 0.27321 0.48048 0.07679 -0.02708 0.00501 0.00790 0.00892 0.27270 0.48425 0.10043 0.00001 0.00512 0.01127 0.00509 1.10433 0.88485 0.21716 0.20837 0.21474 0.73709 0.50973 0.49651 0.50746 0.48245 0.35472 0.31263 0.29914 0.16595 0.02416 0.02918 0.01995 0.01154 0.00973 0.00779 0.01423 0.00465 0.27308 0.46889 0.07828 0.00915 0.01298 0.00484 0.00507 0.27262 0.48498 0.10225 -0.01188 0.00562 0.01059 0.00531 0.27412 0.47811 0.09929 0.00595 0.00695 0.00551 0.01015 1.10435 0.88488 0.21448 0.21170 0.21262 0.73886 0.50920 0.49989 0.50213 0.47289 0.26977 0.34311 0.33843 0.12180 -0.02149 0.02664 0.01860 0.00449 0.01338 0.01092 0.01167 0.00825 0.27274 0.48481 0.10093 0.00158 0.00480 0.01090 0.00585 0.27334 0.47724 0.07682 -0.01720 0.00486 0.00872 0.00820 0.27416 0.48095 0.09693 -0.01101 0.00734 0.00530 0.00984 1.10449 0.88513 0.20269 0.20565 0.20565 0.72543 0.49379 0.50124 0.50062 0.53961 0.28211 0.29537 0.29044 -0.36381 -0.01602 -0.01466 -0.10699 0.01443 0.01365 0.01320 0.01233 0.01496 1.10435 0.88486 0.21253 0.21253 0.21388 0.73961 0.50532 0.50149 0.50442 0.47342 0.28603 0.33475 0.32596 0.15525 0.01880 -0.00322 0.00642 0.00859 0.00878 0.01135 0.00424 0.01544 0.27282 0.48548 0.10652 0.00582 0.00624 0.00792 0.00739 0.27470 0.47854 0.09962 0.02130 0.00755 0.01017 0.00532 0.27310 0.47835 0.07961 -0.02604 0.00507 0.00626 0.01062 1.10435 0.88486 0.21649 0.20996 0.21237 0.73839 0.50872 0.49998 0.50201 0.48304 0.32361 0.29192 0.34590 0.20630 -0.02146 0.03958 0.02653 0.00425 0.01109 0.01376 0.00904 0.01026 0.27269 0.48161 0.08180 -0.01148 0.00532 0.00606 0.01038 0.27281 0.47086 0.05696 0.02021 0.01077 0.00534 0.00665 0.27285 0.48513 0.09995 -0.01094 0.00702 0.00743 0.00705 1.10434 0.88484 0.21293 0.21404 0.21235 0.73801 0.50273 0.50411 0.50488 0.47693 0.34213 0.32308 0.29317 0.06437 0.02851 0.00961 0.02367 0.00814 0.01280 0.01125 0.00340 0.01294 0.27387 0.47656 0.10070 0.01032 0.01054 0.00565 0.00626 0.27408 0.47942 0.10164 -0.02168 0.00759 0.00981 0.00501 0.27250 0.48440 0.10260 -0.01156 0.00656 0.00780 0.00719 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 -0.676372 -0.641595 0.066481 -0.860994 0.519559 -0.618810 -0.255392 0.669405 0.145217 0.169694 0.185636 0.458146 0.207394 -0.489444 -0.332834 0.159929 0.185818 0.177271 -0.423926 0.163835 0.168222 0.166792 0.276437 0.235485 -0.618832 0.176276 0.174768 0.121141 -0.616360 0.147710 0.130519 0.119916 -0.496572 0.118386 0.168022 0.136488 0.200665 -0.524780 0.107804 0.102799 0.173022 -0.620960 0.153614 0.156398 0.131519 -0.488248 0.116121 0.144131 0.130499 -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 -0.676372 -0.434201 0.066481 -0.715778 0.519559 -0.449116 -0.069755 0.669405 0.458146 -0.213007 0.190184 0.074922 0.235485 -0.146647 -0.218215 -0.073676 0.200665 -0.141155 -0.179429 -0.097496 -1.00000 373.878 -12.741 238.467 17.466 11.355 272.226 308.506 -7.817 231.574 10.578 19.909 273.459 -30.9675 0.0003 0.0003 0.0007 5.2904 10.3812 34.2363 60.1937 73.7076 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 32.7668 57.5604 73.1151 78.0319 90.7554 125.6478 128.6081 143.3821 162.6677 174.3986 216.6006 227.0183 232.1969 247.2344 261.4451 272.5164 275.2770 288.7022 294.1470 310.1448 312.3546 327.2834 346.3037 352.4057 365.0090 377.7845 390.3261 406.5910 411.1605 422.7347 457.1197 478.0217 490.4786 529.2223 558.2950 588.5616 620.8179 667.6721 683.9260 742.4489 747.0034 773.5754 776.6464 801.3870 826.7631 830.6258 853.3686 868.7073 881.5311 895.8502 939.2749 942.3146 945.5516 947.0120 947.7716 957.3740 964.7208 964.9577 1006.6873 1021.4232 1033.9419 1036.9113 1045.9811 1061.8791 1070.6348 1094.4936 1124.6618 1157.1797 1158.8134 1159.5416 1206.5853 1210.2494 1221.0153 1227.1402 1229.3298 1233.7979 1236.8213 1241.1341 1267.3730 1329.5129 1346.8984 1377.3699 1378.5974 1380.6587 1383.4064 1385.9384 1404.9447 1411.8690 1413.6634 1422.3415 1445.6106 1474.3113 1475.1093 1482.3877 1485.8427 1486.0186 1488.1744 1489.7137 1493.2712 1498.4067 1501.4953 1503.8387 1506.2739 1510.2134 1513.1206 1518.4063 1520.2426 1523.3143 1530.5286 1539.7030 1635.0801 1678.4716 2289.3040 2969.5806 2971.4170 2972.9493 2974.0467 2978.9782 2984.5305 3018.3034 3027.6799 3051.2055 3052.7083 3055.7915 3060.7900 3068.4311 3071.4135 3076.4297 3085.1951 3085.9051 3094.1170 3102.8322 3104.7055 3114.8913 3115.7425 3126.4554 3156.1258 3176.5772 3178.9740 3181.5655 3251.2627 3.5007 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