Gaussian 16 GINC-IRENE5066 PENASFRA tbu_quinoline ES64L-G16RevC.02 1-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 228.99959999999987 0 1 AuxInfo=1/0/N:21,25,29,34,38,42,6,11,5,8,1,12,4,2,3,20,33,17,16;18/E:(1,2,3,4,5,6)(16,17);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4,19.2;/rA:45nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s17;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;/rC:-4.0578,-.0282,.0827;-2.6813,-.0155,.0512;-2.0746,1.2711,.007;-2.8172,2.4754,-.0085;-4.2299,2.3926,.0223;-4.8269,1.1604,.068;-4.5813,-.9794,.1178;-2.0885,3.6861,-.0547;-4.8195,3.3027,.0094;-5.909,1.0891,.0928;-.7171,3.664,-.0815;-.0553,2.4216,-.0589;-2.6247,4.6296,-.0681;-.1381,4.5777,-.1169;1.028,2.3616,-.0736;-.7159,1.2896,-.0174;-1.7735,-1.3498,.0345;-.4598,-.1103,.0588;-.4338,-1.0192,.1351;-1.8051,-2.138,-1.4147;-1.7234,-1.111,-2.5594;-2.636,-.5542,-2.6047;-.9065,-.4432,-2.3819;-1.5711,-1.6222,-3.487;-.6059,-3.1003,-1.5019;-.7874,-3.9534,-.882;-.4759,-3.4172,-2.5156;.2787,-2.599,-1.1687;-3.1153,-2.9382,-1.5354;-2.9801,-3.7411,-2.2296;-3.3801,-3.3354,-.5778;-3.8959,-2.294,-1.8827;-1.9382,-2.2841,1.3845;-.8454,-3.3692,1.3943;-.6478,-3.6673,2.4027;-1.1784,-4.2157,.8309;.0491,-2.9785,.956;-1.7973,-1.4024,2.6393;-.9382,-.7726,2.5381;-2.6724,-.7968,2.7498;-1.6833,-2.0253,3.5019;-3.3255,-2.9527,1.38;-3.2308,-3.9685,1.0575;-3.7361,-2.9288,2.3678;-3.9734,-2.4252,.7116; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_quinoline.log nprocshared=128 mem=30GB chk=tbu_quinoline.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=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=1,96=20/1 99/9=1/99 tbu_quinoline Add virtual bond connecting atoms H19 and H18 Dist= 1.72D+00. The following ModRedundant input section has been read: X 17 F X 19 F X 18 F X 16 F 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 34 34 34 38 38 38 42 42 42 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 19 20 33 19 21 25 29 22 23 24 26 27 28 30 31 32 34 38 42 35 36 37 39 40 41 43 44 45 1.3769 1.4159 1.0863 1.4231 1.614 1.415 1.359 1.4154 1.4138 1.3699 1.0845 1.0847 1.3719 1.0853 1.4078 1.0823 1.085 1.3113 1.3835 1.65 1.65 0.9125 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 19 19 20 17 17 17 17 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 17 17 17 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 33 33 33 43 43 44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 19 20 33 20 33 33 18 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 38 42 38 42 42 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 122.3487 119.3817 118.2695 115.8019 123.7043 120.4833 123.0966 116.0439 120.8594 118.2792 117.3036 124.4172 119.2302 119.5533 121.2164 121.243 119.11 119.647 120.1389 119.3562 120.5049 118.9358 121.4601 119.6039 121.1947 121.7021 117.1032 121.0598 110.2656 113.1534 113.8006 101.3335 99.9312 116.5032 101.791 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 20 33 2 2 2 19 19 19 33 33 33 2 2 2 19 19 19 20 20 20 17 17 17 25 25 25 29 29 29 17 17 17 21 21 21 29 29 29 17 17 17 21 21 21 25 25 25 17 17 17 38 38 38 42 42 42 17 17 17 34 34 34 42 42 42 17 17 17 34 34 34 38 38 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 19 19 19 20 20 20 20 20 20 20 20 20 33 33 33 33 33 33 33 33 33 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 3 17 3 17 5 10 5 10 4 16 4 16 19 20 33 19 20 33 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 18 18 18 21 25 29 21 25 29 21 25 29 34 38 42 34 38 42 34 38 42 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 0.1895 -178.632 -179.9527 1.2258 -0.0499 179.8995 -179.9092 0.0402 -0.1859 179.6807 178.6765 -1.457 -174.1551 73.1555 -62.822 7.0761 -105.6133 118.4092 0.0405 -179.9328 -179.8198 0.2069 179.9809 -0.1494 0.1087 -179.8933 -179.9201 0.0779 -0.0522 179.9831 179.9763 0.0116 -0.107 179.9438 179.895 -0.0541 -0.1526 179.9983 179.8117 -0.0374 -179.678 0.2214 0.174 -179.9267 -0.0689 179.8344 -7.9615 112.1365 -128.0526 41.9327 161.9327 -78.0673 -76.0963 43.9037 163.9037 176.6565 -63.3435 56.6565 -169.1023 -49.1023 70.8977 -51.615 68.385 -171.615 56.4591 176.4591 -63.5409 -69.8509 50.1491 170.1491 170.1491 -69.8508 50.1492 50.1491 170.1491 -69.8509 74.6109 -165.3891 -45.3891 -165.3891 -45.3891 74.6109 -45.3891 74.6109 -165.3891 -156.4364 -36.4364 83.5636 83.5636 -156.4364 -36.4364 -36.4364 83.5636 -156.4364 154.0561 -85.9439 34.0561 34.0561 154.0561 -85.9439 -85.9439 34.0561 154.0561 -47.3771 72.6229 -167.3771 72.6229 -167.3771 -47.3771 -167.3771 -47.3771 72.6229 101.095 -138.905 -18.905 -18.905 101.095 -138.905 -138.905 -18.905 101.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00236 0.00279 0.00312 0.00339 0.00420 0.00636 0.00734 0.01012 0.01523 0.01836 0.01895 0.01926 0.02084 0.02092 0.02134 0.02169 0.02201 0.02229 0.02247 0.02313 0.02373 0.02504 0.03100 0.04192 0.04558 0.05074 0.05138 0.05176 0.05253 0.05290 0.05308 0.05336 0.05392 0.05420 0.05436 0.05444 0.05500 0.05503 0.05544 0.05846 0.06141 0.06157 0.12713 0.13208 0.14230 0.14398 0.14900 0.15602 0.15750 0.15844 0.15937 0.15974 0.15989 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16016 0.16020 0.16045 0.16054 0.16092 0.16156 0.16243 0.16468 0.16984 0.17885 0.19150 0.21179 0.22063 0.22220 0.23152 0.23187 0.23879 0.24321 0.25879 0.27573 0.28039 0.28423 0.28634 0.28808 0.29259 0.31770 0.32954 0.35355 0.35382 0.35393 0.35433 0.35453 0.35588 0.35714 0.36978 0.37109 0.37129 0.37210 0.37227 0.37231 0.37232 0.37235 0.37243 0.37247 0.37267 0.37271 0.37353 0.37476 0.37563 0.37741 0.38506 0.38829 0.41671 0.42079 0.42477 0.43762 0.47090 0.48435 0.49736 0.50081 0.62126 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -6.81755790e-09 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000938 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.884034e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 34 34 34 38 38 38 42 42 42 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 19 20 33 19 21 25 29 22 23 24 26 27 28 30 31 32 34 38 42 35 36 37 39 40 41 43 44 45 1.3783 1.4154 1.084 1.4258 1.6222 1.4153 1.3579 1.4147 1.4138 1.3686 1.0845 1.0846 1.3714 1.0853 1.4073 1.0823 1.0851 1.3109 1.3835 1.6505 1.6547 0.9125 1.541 1.5358 1.5402 1.0949 1.0959 1.0975 1.0935 1.098 1.0953 1.0977 1.0934 1.0931 1.54 1.541 1.5375 1.0978 1.0903 1.096 1.0967 1.0932 1.0976 1.0937 1.098 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 19 19 20 17 17 17 17 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 17 17 17 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 33 33 33 43 43 44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 19 20 33 20 33 33 18 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 38 42 38 42 42 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 122.7454 119.6277 117.6265 115.238 124.7694 119.985 123.2503 116.2745 120.475 118.4538 117.4708 124.0753 119.0306 119.6275 121.3418 121.2811 118.9704 119.7485 120.2126 119.2609 120.5266 118.7632 121.5407 119.6961 121.2338 121.7016 117.0646 121.3763 110.7111 112.0035 112.6929 97.8414 96.1941 124.0764 101.791 108.9843 113.3673 112.1215 107.3608 107.0563 107.6594 111.7265 111.4996 110.7244 107.7794 107.5251 107.3829 111.7876 110.3824 111.8022 107.2152 107.886 107.5561 110.0059 112.3938 111.6882 107.4092 107.1206 107.9888 113.1617 109.7149 111.5041 106.2703 107.8487 108.0891 110.2139 112.7788 111.3445 107.3388 107.2445 107.6766 111.2949 112.0661 110.6362 107.5432 107.3797 107.7143 111.637 110.4269 112.105 107.4039 107.8795 107.1625 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 20 33 2 2 2 19 19 19 33 33 33 2 2 2 19 19 19 20 20 20 17 17 17 25 25 25 29 29 29 17 17 17 21 21 21 29 29 29 17 17 17 21 21 21 25 25 25 17 17 17 38 38 38 42 42 42 17 17 17 34 34 34 42 42 42 17 17 17 34 34 34 38 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 19 19 19 20 20 20 20 20 20 20 20 20 33 33 33 33 33 33 33 33 33 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 3 17 3 17 5 10 5 10 4 16 4 16 19 20 33 19 20 33 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 18 18 18 21 25 29 21 25 29 21 25 29 34 38 42 34 38 42 34 38 42 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 0.2003 179.1898 -179.5735 -0.584 0.0362 -179.9816 179.8143 -0.2036 -0.3084 179.5482 -179.3501 0.5065 -177.1303 74.8044 -70.683 1.8144 -106.2508 108.2618 0.1785 -179.915 -179.6723 0.2342 179.9157 -0.2234 0.0737 179.989 -179.8261 0.0891 -0.0947 179.9528 179.8061 -0.1464 -0.1793 179.8387 179.907 -0.0751 -0.0554 -179.973 179.8965 -0.0211 -179.8727 0.0765 0.0465 179.9956 0.0646 -179.9842 -3.636 113.519 -120.759 58.3113 177.8086 -60.0268 -57.8367 61.6607 -176.1748 -160.8192 -41.3219 80.8427 -152.7009 -34.2106 85.5048 -37.172 81.3182 -158.9664 66.6612 -174.8485 -55.1332 -57.8869 62.7936 -177.7114 178.9511 -60.3684 59.1265 63.5865 -175.733 -56.238 67.7218 -173.034 -53.3509 -171.8562 -52.612 67.0711 -56.8929 62.3513 -177.9657 -176.8829 -57.2529 64.3038 63.643 -176.727 -55.1703 -51.522 68.108 -170.3353 176.0288 -64.0331 57.1436 55.5592 175.4973 -63.326 -60.1487 59.7894 -179.0339 -56.3607 64.1093 -175.6595 66.3118 -173.2181 -52.987 -178.1428 -57.6727 62.5584 65.2557 -175.331 -55.9161 -59.5643 59.849 179.2639 -174.0722 -54.6589 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 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 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 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. 45 45 45 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 0 228.99959999999987 AuxInfo=1/0/N:21,25,29,34,38,42,6,11,5,8,1,12,4,2,3,20,33,17,16;18/E:(1,2,3,4,5,6)(16,17);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4,19.2;/rA:45nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s17;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;/rC:-4.0578,-.0282,.0827;-2.6813,-.0155,.0512;-2.0746,1.2711,.007;-2.8172,2.4754,-.0085;-4.2299,2.3926,.0223;-4.8269,1.1604,.068;-4.5813,-.9794,.1178;-2.0885,3.6861,-.0547;-4.8195,3.3027,.0094;-5.909,1.0891,.0928;-.7171,3.664,-.0815;-.0553,2.4216,-.0589;-2.6247,4.6296,-.0681;-.1381,4.5777,-.1169;1.028,2.3616,-.0736;-.7159,1.2896,-.0174;-1.7735,-1.3498,.0345;-.4598,-.1103,.0588;-.4338,-1.0192,.1351;-1.805,-2.138,-1.4147;-1.7234,-1.111,-2.5594;-2.636,-.5542,-2.6047;-.9065,-.4432,-2.3819;-1.5711,-1.6222,-3.487;-.6059,-3.1003,-1.5019;-.7874,-3.9534,-.882;-.4759,-3.4172,-2.5156;.2787,-2.599,-1.1687;-3.1153,-2.9382,-1.5354;-2.9801,-3.7411,-2.2296;-3.3801,-3.3354,-.5778;-3.8959,-2.294,-1.8827;-1.9381,-2.2841,1.3845;-.8454,-3.3692,1.3943;-.6478,-3.6673,2.4027;-1.1784,-4.2157,.8309;.0491,-2.9785,.956;-1.7973,-1.4024,2.6393;-.9382,-.7727,2.5381;-2.6724,-.7968,2.7498;-1.6833,-2.0252,3.5019;-3.3255,-2.9526,1.38;-3.2308,-3.9685,1.0576;-3.7361,-2.9288,2.3678;-3.9734,-2.4252,.7116; 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0.48695 0.49354 0.52325 0.52539 0.26503 0.28029 0.33838 -0.28430 -0.02949 0.04432 0.06691 0.01227 0.01143 0.01442 0.01350 0.01705 1.10433 0.88485 0.21439 0.21516 0.21116 0.73607 0.50523 0.50817 0.50096 0.49112 0.33480 0.30882 0.31651 0.06161 0.02175 -0.01676 0.00640 0.01469 0.00391 0.00958 0.00839 0.01080 0.27281 0.47625 0.06354 -0.03766 0.00734 0.01013 0.00480 0.27279 0.48436 0.06353 -0.02342 0.01148 0.00536 0.00508 0.27211 0.47930 0.06691 -0.00793 0.00482 0.00621 0.01067 1.10432 0.88487 0.21362 0.21204 0.21572 0.73566 0.50517 0.50368 0.50671 0.48055 0.30993 0.28227 0.35517 0.13396 -0.00953 0.01724 0.01030 0.00839 0.00594 0.01366 0.01101 0.00852 0.27361 0.47965 0.07065 -0.01179 0.00598 0.00864 0.00788 0.27243 0.47963 0.07243 0.00055 0.00477 0.00571 0.01124 0.27299 0.48036 0.06230 -0.00207 0.01106 0.00500 0.00586 1.10431 0.88487 0.21259 0.21576 0.21351 0.73452 0.50574 0.50770 0.50433 0.49189 0.27194 0.34390 0.34886 0.09317 0.01110 0.01920 0.00015 0.00775 0.00819 0.01226 0.00548 0.01341 0.27206 0.47914 0.06992 -0.01308 0.00453 0.00697 0.01027 0.27345 0.47658 0.07288 0.00312 0.00628 0.00746 0.00880 0.27340 0.47548 0.06587 0.00175 0.00724 0.01011 0.00522 1.10445 0.88513 0.19780 0.20256 0.21745 0.72180 0.48613 0.49239 0.52445 0.52852 0.26558 0.29226 0.33367 -0.25025 -0.11988 -0.01938 0.13088 0.01292 0.00948 0.01570 0.01192 0.01837 1.10432 0.88488 0.21153 0.21493 0.21508 0.73559 0.50247 0.50688 0.50662 0.48511 0.27740 0.31788 0.34551 0.10985 -0.01877 -0.00416 -0.00005 0.01077 0.00384 0.01250 0.00775 0.01231 0.27235 0.48038 0.07630 -0.00075 0.00456 0.00586 0.01135 0.27420 0.47538 0.07618 0.01906 0.00492 0.00948 0.00869 0.27262 0.48387 0.06595 0.00000 0.00964 0.00737 0.00499 1.10433 0.88486 0.21575 0.21458 0.21054 0.73583 0.50783 0.50728 0.49986 0.48627 0.35054 0.29487 0.30713 0.13631 0.00793 -0.00835 0.03585 0.01614 0.00200 0.00988 0.00376 0.01573 0.27266 0.48293 0.06579 -0.01955 0.00901 0.00815 0.00470 0.27313 0.47606 0.05690 0.00162 0.01071 0.00681 0.00493 0.27238 0.47971 0.06878 -0.00925 0.00488 0.00601 0.01081 1.10432 0.88486 0.21293 0.21290 0.21533 0.73531 0.50499 0.50454 0.50672 0.48757 0.28417 0.31470 0.35693 0.02979 -0.00131 0.03047 0.02163 0.00936 0.00438 0.01380 0.00963 0.01030 0.27345 0.47724 0.07086 -0.02782 0.00481 0.00925 0.00836 0.27191 0.47954 0.07127 -0.01520 0.00464 0.00580 0.01131 0.27340 0.48070 0.08009 -0.00029 0.01037 0.00658 0.00538 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 C C C C C C H C H H C C H H H N B 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 -0.158850 0.468944 -0.850516 0.243897 -0.158693 -0.447558 0.239959 0.375565 0.218315 0.242008 -0.881851 0.304131 0.254397 0.243672 0.261493 0.256603 -0.796780 0.238236 0.058019 -0.108778 -0.451928 0.202796 0.180813 0.167912 -0.509187 0.165370 0.153224 0.164506 -0.510628 0.170206 0.151426 0.160940 -0.061960 -0.442228 0.149928 0.132085 0.155567 -0.538907 0.176306 0.169835 0.166675 -0.453311 0.183838 0.170732 0.143780 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.353508 -0.340093 -0.336553 -0.335774 -0.302043 -0.012573 0.029191 0.035674 0.044271 0.045594 1.544649 1.170113 1.317972 1.406027 1.285977 1.399734 1.314869 0.129499 0.113401 0.136689 7.394779731550D+02 0.4625 5.7702 -0.1851 5.7916 -112.3498 -109.2976 -129.6976 -7.5686 1.0204 -0.6447 4.7652 7.8174 -12.5826 -7.5686 1.0204 -0.6447 694.1659 204.2754 8.7480 231.5497 72.0011 -1.3550 271.0291 33.0354 -1.1116 3.7184 -4243.7152 -3859.5688 -1548.5995 -274.4418 8.3112 -285.9993 35.3395 -15.8196 55.8128 -1378.0424 -1105.0045 -993.5309 2.4798 5.2412 -32.9727 0 -743.0090905 6.736E-9 2.694E-4 3.5428067,5.812054,-9.3548606,-5.6270642,0.7586597,-0.4793369 C01 [X(C17H26B1N1)] 0.1819585 2.2701655 -0.0728382 -0.000000363 -0.000002403 0.000000908 0.000000587 0.000002163 -0.000001934 0.000000000 0.000000138 0.000000458 0.000000762 0.000001409 0.000000610 -0.000001345 -0.000001828 -0.000001161 0.000000699 0.000001779 -0.000000817 -0.000000111 0.000000563 -0.000000270 -0.000000740 -0.000000509 -0.000000350 0.000000115 0.000000269 0.000000692 -0.000000128 0.000000037 0.000000308 0.000000237 -0.000000932 -0.000001237 0.000000459 0.000001643 0.000000396 0.000000251 0.000000157 0.000000193 -0.000000047 0.000000203 0.000000475 -0.000000157 -0.000000075 -0.000000295 0.000919395 -0.001060345 -0.000405804 0.000613137 -0.001040931 0.000085226 -0.000292895 0.000866243 0.001222068 -0.001241749 0.001232849 -0.000897155 -0.000001520 0.000000051 -0.000000333 -0.000000144 0.000000235 -0.000001022 -0.000000006 -0.000000397 -0.000000525 -0.000000217 -0.000000597 0.000000495 -0.000000093 -0.000000032 -0.000000374 0.000001561 -0.000000414 0.000000061 0.000001085 0.000000515 -0.000001369 -0.000000132 -0.000000436 -0.000000403 -0.000000496 -0.000000257 -0.000000916 0.000003862 0.000000530 -0.000002667 -0.000000219 -0.000000135 0.000000853 -0.000001340 -0.000000774 0.000000960 -0.000000935 0.000000076 0.000000697 0.000004121 0.000002682 -0.000001849 0.000000793 -0.000000305 0.000002109 -0.000000811 -0.000000014 -0.000000577 -0.000000427 -0.000000555 -0.000000345 -0.000000259 -0.000000310 -0.000000146 -0.000000616 -0.000001189 0.000001536 0.000000195 -0.000000044 -0.000000258 -0.000000352 0.000000637 0.000000522 -0.000000219 0.000000071 -0.000000649 0.000001285 -0.000000125 -0.000000518 -0.000001489 0.000000949 0.000001482 -0.000001086 -0.000000603 0.000000047 -0.000000646 0.000000010 0.000000881 228.99959999999987 AuxInfo=1/0/N:21,25,29,34,38,42,6,11,5,8,1,12,4,2,3,20,33,17,16;18/E:(1,2,3,4,5,6)(16,17);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4,19.2;/rA:45nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s17;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;/rC:-4.0655,-.0063,-.1172;-2.6882,-.0138,-.064;-2.0723,1.2721,-.0787;-2.8033,2.4819,-.1492;-4.2153,2.414,-.2043;-4.8225,1.1876,-.186;-4.6074,-.945,-.103;-2.0673,3.689,-.158;-4.7944,3.3294,-.2586;-5.9045,1.1221,-.2251;-.6976,3.6626,-.0976;-.0468,2.4168,-.0261;-2.5986,4.6339,-.2122;-.1129,4.5734,-.1025;1.0349,2.3492,.0253;-.7159,1.2896,-.0174;-1.7735,-1.3498,.0345;-.4598,-.1103,.0588;-.4338,-1.0192,.1351;-1.6991,-2.1558,-1.4039;-1.1286,-1.2108,-2.4792;-1.7328,-.3037,-2.5833;-.1035,-.9047,-2.2418;-1.1046,-1.7061,-3.4583;-.797,-3.398,-1.3602;-1.2155,-4.1813,-.7222;-.6838,-3.824,-2.3658;.205,-3.1601,-.9874;-3.0899,-2.6053,-1.8894;-2.9949,-3.1842,-2.8172;-3.6013,-3.2388,-1.1596;-3.737,-1.7517,-2.1075;-1.8852,-2.0927,1.5089;-.6242,-2.8951,1.88;-.7215,-3.3076,2.8927;-.4421,-3.7314,1.2046;.2692,-2.2603,1.8722;-2.0628,-1.0325,2.613;-1.2469,-.2999,2.5968;-3.0016,-.4825,2.5071;-2.0614,-1.5028,3.6047;-3.0871,-3.0496,1.5681;-2.9693,-3.8883,.876;-3.1936,-3.4691,2.5773;-4.0278,-2.5448,1.3273; Gaussian 16 GINC-IRENE5066 PENASFRA tbu_quinoline ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999987 AuxInfo=1/0/N:21,25,29,34,38,42,6,11,5,8,1,12,4,2,3,20,33,17,16;18/E:(1,2,3,4,5,6)(16,17);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4,19.2;/rA:45nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s17;s33;s34;s34;s34;s33;s38;s38;s38;s33;s42;s42;s42;/rC:-4.0655,-.0063,-.1172;-2.6882,-.0138,-.064;-2.0723,1.2721,-.0787;-2.8033,2.4819,-.1492;-4.2153,2.414,-.2043;-4.8225,1.1876,-.186;-4.6074,-.945,-.103;-2.0673,3.689,-.158;-4.7944,3.3294,-.2586;-5.9045,1.1221,-.2251;-.6976,3.6626,-.0976;-.0468,2.4168,-.0261;-2.5986,4.6339,-.2122;-.1129,4.5734,-.1026;1.0349,2.3492,.0253;-.7159,1.2896,-.0174;-1.7735,-1.3498,.0345;-.4598,-.1103,.0588;-.4338,-1.0192,.1351;-1.6991,-2.1558,-1.4039;-1.1286,-1.2108,-2.4792;-1.7328,-.3037,-2.5833;-.1035,-.9047,-2.2418;-1.1046,-1.7061,-3.4583;-.797,-3.398,-1.3602;-1.2155,-4.1813,-.7221;-.6838,-3.824,-2.3658;.205,-3.1601,-.9874;-3.0899,-2.6053,-1.8894;-2.9949,-3.1842,-2.8172;-3.6013,-3.2388,-1.1596;-3.737,-1.7517,-2.1075;-1.8852,-2.0927,1.5089;-.6242,-2.8951,1.88;-.7215,-3.3076,2.8927;-.4421,-3.7314,1.2046;.2692,-2.2603,1.8722;-2.0628,-1.0325,2.613;-1.2469,-.2999,2.5968;-3.0016,-.4825,2.5071;-2.0614,-1.5028,3.6047;-3.0871,-3.0496,1.5681;-2.9693,-3.8883,.876;-3.1936,-3.4691,2.5773;-4.0278,-2.5448,1.3273; tbu_quinoline Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 34 34 34 38 38 38 42 42 42 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 19 20 33 19 21 25 29 22 23 24 26 27 28 30 31 32 34 38 42 35 36 37 39 40 41 43 44 45 1.3783 1.4154 1.084 1.4258 1.6222 1.4153 1.3579 1.4147 1.4138 1.3686 1.0845 1.0846 1.3714 1.0853 1.4073 1.0823 1.0851 1.3109 1.3835 1.6505 1.6547 0.9125 1.541 1.5358 1.5402 1.0949 1.0959 1.0975 1.0935 1.098 1.0953 1.0977 1.0934 1.0931 1.54 1.541 1.5375 1.0978 1.0903 1.096 1.0967 1.0932 1.0976 1.0937 1.098 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 19 19 20 17 17 17 17 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 17 17 17 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 33 33 33 43 43 44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 19 20 33 20 33 33 18 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 38 42 38 42 42 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 122.7454 119.6277 117.6265 115.238 124.7694 119.985 123.2503 116.2745 120.475 118.4538 117.4708 124.0753 119.0306 119.6275 121.3418 121.2811 118.9704 119.7485 120.2126 119.2609 120.5266 118.7632 121.5407 119.6961 121.2338 121.7016 117.0646 121.3763 110.7111 112.0035 112.6929 97.8414 96.1941 124.0764 101.791 108.9843 113.3673 112.1215 107.3608 107.0563 107.6594 111.7265 111.4996 110.7244 107.7794 107.5251 107.3829 111.7876 110.3824 111.8022 107.2152 107.886 107.5561 110.0059 112.3938 111.6882 107.4092 107.1206 107.9888 113.1617 109.7149 111.5041 106.2703 107.8487 108.0891 110.2139 112.7788 111.3445 107.3388 107.2445 107.6766 111.2949 112.0661 110.6362 107.5432 107.3797 107.7143 111.637 110.4269 112.105 107.4039 107.8795 107.1625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 20 33 2 2 2 19 19 19 33 33 33 2 2 2 19 19 19 20 20 20 17 17 17 25 25 25 29 29 29 17 17 17 21 21 21 29 29 29 17 17 17 21 21 21 25 25 25 17 17 17 38 38 38 42 42 42 17 17 17 34 34 34 42 42 42 17 17 17 34 34 34 38 38 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 19 19 19 20 20 20 20 20 20 20 20 20 33 33 33 33 33 33 33 33 33 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 42 3 17 3 17 5 10 5 10 4 16 4 16 19 20 33 19 20 33 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 18 18 18 21 25 29 21 25 29 21 25 29 34 38 42 34 38 42 34 38 42 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 0.2003 179.1898 -179.5735 -0.584 0.0362 -179.9816 179.8143 -0.2036 -0.3084 179.5482 -179.3501 0.5065 -177.1303 74.8044 -70.683 1.8144 -106.2508 108.2618 0.1785 -179.915 -179.6723 0.2342 179.9157 -0.2234 0.0737 179.989 -179.8261 0.0891 -0.0947 179.9528 179.8061 -0.1464 -0.1793 179.8387 179.907 -0.0751 -0.0554 -179.973 179.8965 -0.0211 -179.8727 0.0765 0.0465 179.9956 0.0646 -179.9842 -3.636 113.519 -120.759 58.3113 177.8086 -60.0268 -57.8367 61.6607 -176.1748 -160.8192 -41.3219 80.8427 -152.7009 -34.2106 85.5048 -37.172 81.3182 -158.9664 66.6612 -174.8485 -55.1332 -57.8869 62.7936 -177.7114 178.9511 -60.3684 59.1265 63.5865 -175.733 -56.238 67.7218 -173.034 -53.3509 -171.8562 -52.612 67.0711 -56.8929 62.3513 -177.9657 -176.8829 -57.2529 64.3038 63.643 -176.727 -55.1703 -51.522 68.108 -170.3353 176.0288 -64.0331 57.1436 55.5592 175.4973 -63.326 -60.1487 59.7894 -179.0339 -56.3607 64.1093 -175.6595 66.3118 -173.2181 -52.987 -178.1428 -57.6727 62.5584 65.2557 -175.331 -55.9161 -59.5643 59.849 179.2639 -174.0722 -54.6589 64.756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00183 0.00271 0.00369 0.00394 0.00419 0.00492 0.00618 0.00678 0.01077 0.01461 0.01528 0.01735 0.01854 0.01913 0.02125 0.02296 0.02428 0.02518 0.02661 0.02746 0.02881 0.02953 0.03030 0.03603 0.03802 0.04303 0.04405 0.04476 0.04520 0.04562 0.04585 0.04598 0.04618 0.04628 0.04659 0.04701 0.04701 0.04746 0.04758 0.05060 0.05452 0.05902 0.06266 0.10963 0.11227 0.11276 0.11648 0.11671 0.11706 0.11753 0.11868 0.12050 0.12210 0.12322 0.12433 0.12715 0.12950 0.13070 0.13658 0.13779 0.13914 0.14141 0.14318 0.14478 0.14865 0.14981 0.15445 0.15634 0.15849 0.16607 0.16951 0.17203 0.17855 0.18819 0.19457 0.19614 0.20194 0.20695 0.21985 0.23901 0.24868 0.25919 0.27169 0.27432 0.27715 0.27824 0.28000 0.29529 0.30090 0.30819 0.31657 0.32665 0.32696 0.32744 0.32775 0.32910 0.33019 0.33264 0.33277 0.33504 0.33545 0.33744 0.33970 0.34080 0.34216 0.34313 0.34435 0.34775 0.35852 0.35959 0.36092 0.36147 0.36427 0.36630 0.36946 0.38368 0.40441 0.41009 0.44551 0.49250 0.51045 0.51292 0.57663 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 65.87 degrees. 1 2 0.00022263 0.00000002 0.00000001 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001046 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.012818e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 17 18 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 34 34 34 38 38 38 42 42 42 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 19 20 33 19 21 25 29 22 23 24 26 27 28 30 31 32 34 38 42 35 36 37 39 40 41 43 44 45 1.3783 1.4154 1.084 1.4258 1.6222 1.4153 1.3579 1.4147 1.4138 1.3686 1.0845 1.0846 1.3714 1.0853 1.4073 1.0823 1.0851 1.3109 1.3835 1.6505 1.6547 0.9125 1.541 1.5358 1.5402 1.0949 1.0959 1.0975 1.0935 1.098 1.0953 1.0977 1.0934 1.0931 1.54 1.541 1.5375 1.0978 1.0903 1.096 1.0967 1.0932 1.0976 1.0937 1.098 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 2 2 2 19 19 20 17 17 17 17 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 17 17 17 34 34 38 33 33 33 35 35 36 33 33 33 39 39 40 33 33 33 43 43 44 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 17 17 17 17 17 17 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 19 20 33 20 33 33 18 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 38 42 38 42 42 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 122.7454 119.6277 117.6265 115.238 124.7694 119.985 123.2503 116.2745 120.475 118.4538 117.4708 124.0753 119.0306 119.6275 121.3418 121.2811 118.9704 119.7485 120.2126 119.2609 120.5266 118.7632 121.5407 119.6961 121.2338 121.7016 117.0646 121.3763 110.7111 112.0035 112.6929 97.8414 96.1941 124.0764 101.791 108.9843 113.3673 112.1215 107.3608 107.0563 107.6594 111.7265 111.4996 110.7244 107.7794 107.5251 107.3829 111.7876 110.3824 111.8022 107.2152 107.886 107.5561 110.0059 112.3938 111.6882 107.4092 107.1206 107.9888 113.1617 109.7149 111.5041 106.2703 107.8487 108.0891 110.2139 112.7788 111.3445 107.3388 107.2445 107.6766 111.2949 112.0661 110.6362 107.5432 107.3797 107.7143 111.637 110.4269 112.105 107.4039 107.8795 107.1625 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 2 20 33 2 2 2 19 19 19 33 33 33 2 2 2 19 19 19 20 20 20 17 17 17 25 25 25 29 29 29 17 17 17 21 21 21 29 29 29 17 17 17 21 21 21 25 25 25 17 17 17 38 38 38 42 42 42 17 17 17 34 34 34 42 42 42 17 17 17 34 34 34 38 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 19 19 19 20 20 20 20 20 20 20 20 20 33 33 33 33 33 33 33 33 33 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 42 42 42 42 42 42 42 42 3 17 3 17 5 10 5 10 4 16 4 16 19 20 33 19 20 33 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 18 18 18 21 25 29 21 25 29 21 25 29 34 38 42 34 38 42 34 38 42 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 0.2003 179.1898 -179.5735 -0.584 0.0362 -179.9816 179.8143 -0.2036 -0.3084 179.5482 -179.3501 0.5065 -177.1303 74.8044 -70.683 1.8144 -106.2508 108.2618 0.1785 -179.915 -179.6723 0.2342 179.9157 -0.2234 0.0737 179.989 -179.8261 0.0891 -0.0947 179.9528 179.8061 -0.1464 -0.1793 179.8387 179.907 -0.0751 -0.0554 -179.973 179.8965 -0.0211 -179.8727 0.0765 0.0465 179.9956 0.0646 -179.9842 -3.636 113.519 -120.759 58.3113 177.8086 -60.0268 -57.8367 61.6607 -176.1748 -160.8192 -41.3219 80.8427 -152.7009 -34.2106 85.5048 -37.172 81.3182 -158.9664 66.6612 -174.8485 -55.1332 -57.8869 62.7936 -177.7114 178.9511 -60.3684 59.1265 63.5865 -175.733 -56.238 67.7218 -173.034 -53.3509 -171.8562 -52.612 67.0711 -56.8929 62.3513 -177.9657 -176.8829 -57.2529 64.3038 63.643 -176.727 -55.1703 -51.522 68.108 -170.3353 176.0288 -64.0331 57.1436 55.5592 175.4973 -63.326 -60.1487 59.7894 -179.0339 -56.3607 64.1093 -175.6595 66.3118 -173.2181 -52.987 -178.1428 -57.6727 62.5584 65.2557 -175.331 -55.9161 -59.5643 59.849 179.2639 -174.0722 -54.6589 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.378328 0.000000 2.368242 1.425805 0.000000 2.790217 2.499761 1.415287 0.000000 2.426526 2.871571 2.431562 1.414743 0.000000 1.415361 2.452238 2.753633 2.398727 1.368630 0.000000 1.084004 2.133569 3.367926 3.873078 3.383362 2.145041 0.000000 4.201169 3.755657 2.418267 1.413823 2.498348 3.721442 5.284834 0.000000 3.417339 3.956076 3.416838 2.166714 1.084509 2.143219 4.281332 2.752509 0.000000 2.160289 3.414760 3.837933 3.387074 2.126684 1.084648 2.443407 4.617096 2.470971 0.000000 4.980375 4.180826 2.757682 2.414719 3.734320 4.811330 6.042933 1.371368 4.113519 5.795058 0.000000 4.693588 3.589736 2.327202 2.760033 4.172365 4.933998 5.666316 2.391351 4.840107 6.002392 1.407322 0.000000 4.867436 4.650843 3.405359 2.162593 2.746197 4.101626 5.930527 1.085307 2.554459 4.823038 2.137879 3.385519 0.000000 6.049504 5.260742 3.839054 3.408016 4.637128 5.800941 7.117103 2.145886 4.846431 6.743050 1.082297 2.158946 2.488822 0.000000 5.619903 4.410621 3.290291 3.844503 5.255704 5.975294 6.534890 3.384195 5.917979 7.051557 2.177503 1.085057 4.298675 2.506158 0.000000 3.592925 2.364511 1.357896 2.407543 3.680412 4.111369 4.488289 2.757442 4.566525 5.195462 2.374418 1.310880 3.842748 3.339781 2.046974 0.000000 2.661110 1.622201 2.641279 3.971943 4.492918 3.972909 2.866039 5.051069 5.577364 4.821127 5.128254 4.143957 6.045331 6.153068 4.644350 2.843851 0.000000 3.611482 2.233879 2.128341 3.500643 4.532688 4.558268 4.233883 4.131061 5.542615 5.589633 3.783542 2.561987 5.210996 4.699227 2.878264 1.425104 1.806310 0.000000 3.778739 2.476489 2.824963 4.237132 5.118836 4.922825 4.181064 4.992198 6.170925 5.885876 4.695000 3.461515 6.063367 5.606847 3.676379 2.330978 1.383490 0.912548 0.000000 3.446140 2.713316 3.694043 4.929699 5.352937 4.734704 3.408325 5.987496 6.401582 5.460724 6.046760 5.053470 6.951903 7.035035 5.460152 3.841850 1.650527 2.803530 2.293766 0.000000 3.956678 3.114226 3.580189 4.676489 5.276603 4.965491 4.221268 5.502507 6.243624 5.773429 5.441298 4.510855 6.438968 6.335382 4.860810 3.533059 2.598805 2.846033 2.711797 1.541009 0.000000 3.407635 2.709968 2.978510 3.851005 4.382768 4.185391 3.850592 4.683544 5.289342 4.999720 4.793902 4.096720 5.545340 5.706461 4.637155 3.186890 2.819446 2.939183 3.096654 2.196077 1.094923 0.000000 4.584661 3.495385 3.646094 4.810133 5.663318 5.556422 4.986180 5.413094 6.623143 6.467396 5.080433 3.993165 6.404754 5.881006 4.126032 3.184013 2.858102 2.459896 2.402500 2.193974 1.095884 1.769918 0.000000 4.776985 4.110125 4.607365 5.601342 6.102530 5.736252 4.909928 6.397355 7.014951 6.441400 6.346847 5.467845 7.277650 7.188617 5.758354 4.578704 3.574072 3.915648 3.719405 2.185455 1.097506 1.768356 1.767521 0.000000 4.871522 4.087771 5.007817 6.329686 6.841105 6.213793 4.702864 7.299655 7.902571 6.914192 7.173269 6.012882 8.311099 8.098929 6.189217 4.876784 2.663410 3.596748 2.833083 1.535810 2.479074 3.456411 2.734006 2.712756 0.000000 5.091048 4.468792 5.557597 6.873642 7.263947 6.490205 4.728831 7.936318 8.332669 7.096429 7.885675 6.736816 8.937513 8.845511 6.947680 5.538610 2.983449 4.213550 3.368127 2.191113 3.452237 4.332119 3.779097 3.691183 1.093453 0.000000 5.573751 4.881966 5.755733 7.012094 7.487077 6.855378 5.366879 7.951955 8.515167 7.503439 7.822612 6.695331 8.935277 8.715720 6.839591 5.627098 3.615287 4.440788 3.766100 2.176878 2.653152 3.679719 2.978965 2.419894 1.097952 1.764022 0.000000 5.379706 4.373003 5.065213 6.448648 7.157095 6.694865 5.371081 7.263776 8.224313 7.499644 6.939432 5.664790 8.319102 7.790464 5.662818 4.646386 2.869839 3.292171 2.500324 2.192661 2.793483 3.802812 2.599137 3.151841 1.095252 1.769419 1.769333 0.000000 3.293529 3.195236 4.398667 5.384227 5.412914 4.504379 2.872393 6.607712 6.386348 4.958333 6.944072 6.160697 7.447120 7.974251 6.725177 4.930550 2.647809 4.115621 3.697191 1.540161 2.477720 2.760595 3.454724 2.685436 2.483129 2.712865 2.738886 3.460927 0.000000 4.305277 4.210191 5.311187 6.265707 6.297345 5.419952 3.870574 7.427802 7.225756 5.807661 7.716962 6.917537 8.250107 8.709430 7.411987 5.748626 3.604049 4.913950 4.467893 2.175750 2.736984 3.153526 3.726520 2.483689 2.645598 2.923977 2.440087 3.686162 1.097717 0.000000 3.427975 3.526280 4.884033 5.863757 5.765741 4.693834 2.718473 7.165926 6.736197 5.019491 7.562268 6.775297 7.992568 8.620642 7.356906 5.489606 2.887031 4.597917 4.078639 2.202407 3.459461 3.759417 4.342079 3.723791 2.815910 2.602205 3.210739 3.810965 1.093357 1.765954 0.000000 2.667575 2.880349 4.003828 4.757107 4.604816 3.675607 2.329533 6.015794 5.509480 4.062062 6.526270 5.943602 6.757464 7.560438 6.643635 4.769153 2.933508 4.257618 4.059180 2.193477 2.689649 2.517924 3.733340 2.959086 3.451422 3.765633 3.699035 4.333317 1.093114 1.762487 1.768767 0.000000 3.427919 2.727755 3.725156 4.951659 5.354895 4.718139 3.365364 6.019953 6.402044 5.431039 6.092145 5.105994 6.979789 7.083355 5.518931 3.890573 1.654689 2.839792 2.268490 2.919367 4.153841 4.468763 4.318963 5.042930 3.334571 3.128590 4.410611 3.426349 3.641752 4.597575 3.373259 4.077229 0.000000 4.916922 4.042428 4.826844 6.146387 6.739967 6.209885 4.858076 7.041776 7.791538 6.960647 6.849755 5.672965 8.059815 7.744015 5.804762 4.595652 2.667263 3.331509 2.568976 3.533501 4.700330 5.278774 4.606716 5.490086 3.283486 2.962241 4.346571 2.996628 4.513529 5.269454 4.268454 5.186234 1.540028 0.000000 5.580340 4.843493 5.623792 6.863348 7.384815 6.819383 5.445762 7.750551 8.400528 7.497101 7.584583 6.460893 8.731039 8.452912 6.580765 5.440860 3.620578 4.280460 3.594941 4.554419 5.780894 6.327163 5.702522 6.560928 4.254467 3.751562 5.283862 3.991896 5.382472 6.147059 4.971761 6.042872 2.178354 1.097816 0.000000 5.362139 4.524955 5.416536 6.783292 7.347695 6.731920 5.179174 7.717551 8.422484 7.445703 7.512087 6.282576 8.754154 8.413431 6.367558 5.174774 2.968749 3.798106 2.915396 3.296445 4.515999 5.269091 4.470134 5.126639 2.610548 2.124340 3.579701 2.355798 4.225156 4.794893 3.976471 5.074032 2.204681 1.090293 1.762773 0.000000 5.275200 4.188330 4.665407 6.001233 6.802377 6.484611 5.423365 6.706380 7.837405 7.345339 6.316246 5.057497 7.752318 7.123519 5.024408 4.140364 2.894544 2.905575 2.247625 3.823315 4.689266 5.261917 4.347551 5.532418 3.588760 3.553156 4.616646 2.998503 5.054928 5.787747 5.012925 5.669783 2.191268 1.096021 1.766311 1.765135 0.000000 3.538055 2.931809 3.543500 4.530935 4.944626 4.514387 3.722831 5.474631 5.893536 5.239838 5.590640 4.788199 6.354276 6.527041 5.265770 3.758410 2.614027 3.153451 2.965471 4.186869 5.180259 5.257604 5.236896 6.183266 4.794198 4.664353 5.872191 4.757440 4.878597 5.914913 4.633255 5.060048 1.541027 2.465007 2.655852 3.448869 2.737672 0.000000 3.923815 3.039579 3.210979 4.207305 4.901362 4.768869 4.358688 4.916671 5.823213 5.628384 4.823141 3.962307 5.836076 5.685157 4.340133 3.105227 2.818613 2.663941 2.690391 4.433296 5.158364 5.202830 5.008491 6.217790 5.045576 5.106951 6.112509 4.809900 5.370042 6.378524 5.318841 5.517145 2.192035 2.763407 3.067549 3.789576 2.581987 1.096688 0.000000 2.871475 2.632206 3.260111 3.985344 4.149053 3.654844 3.099206 5.037591 5.039189 4.297251 5.410622 4.853229 5.808117 6.380954 5.520110 3.839021 2.893835 3.548736 3.536690 4.448872 5.376017 5.249235 5.579421 6.378229 5.321317 5.224873 6.346871 5.446471 4.882974 5.970565 4.626142 4.842180 2.199007 3.444718 3.650901 4.336286 3.776541 1.093204 1.766516 0.000000 4.484267 4.008733 4.611695 5.524564 5.872835 5.406695 4.532180 6.412014 6.763504 6.027233 6.499922 5.710072 7.246861 7.379763 6.102280 4.767405 3.585070 4.132551 3.862808 5.063989 6.161917 6.311754 6.194635 7.130419 5.462661 5.158633 6.552284 5.382488 5.697277 6.703723 5.299367 5.958174 2.184416 2.641724 2.357887 3.653703 3.001233 1.097586 1.768198 1.769172 0.000000 3.613761 3.469782 4.734842 5.798926 5.853710 4.903353 3.087615 7.030570 6.851544 5.343846 7.316978 6.454970 7.902166 8.351462 6.965549 5.192806 2.639488 4.221436 3.635370 3.399720 4.857695 5.158385 5.293223 5.567756 3.733714 3.166826 4.674479 4.169036 3.485954 4.388378 2.782151 3.951901 1.537461 2.487351 2.723432 2.755574 3.461267 2.491956 3.464893 2.734820 2.755444 0.000000 4.154269 3.996849 5.324059 6.454319 6.514526 5.507007 3.507812 7.700578 7.530835 5.910310 7.945113 7.007814 8.599367 8.984254 7.460880 5.717237 2.929543 4.608610 3.899931 3.132544 4.670574 5.132813 5.180332 5.198581 3.155919 2.390797 3.966966 3.752206 3.050929 3.759852 2.228172 3.749139 2.190924 2.737530 3.075220 2.553382 3.759134 3.463350 4.336420 3.776402 3.736425 1.093743 0.000000 4.473356 4.378458 5.548847 6.557445 6.587251 5.654535 3.943789 7.745234 7.538146 6.023372 8.015335 7.164024 8.590273 9.019584 7.631874 5.959554 3.601893 5.009785 4.425197 4.450586 5.910275 6.227811 6.272838 6.625696 4.610006 3.912341 5.555061 4.934885 4.550614 5.405682 3.766056 5.019188 2.178960 2.723509 2.497385 3.086136 3.734914 2.686420 3.719372 2.993568 2.490712 1.098036 1.766464 0.000000 2.920887 3.183706 4.513168 5.380207 5.193309 4.105148 2.222794 6.701455 6.132567 4.402025 7.186905 6.503594 7.479650 8.248525 7.160801 5.242029 2.860246 4.501792 4.082281 3.610134 4.967231 5.057892 5.552322 5.670084 4.288134 3.845406 5.143631 4.863418 3.351153 4.318875 2.616855 3.537168 2.197251 3.465889 3.736828 3.778950 4.340733 2.793057 3.792671 2.588039 3.184192 1.094424 1.768911 1.764273 0.000000 0.5591401 0.2771993 0.2727191 1 -743.009090530 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 1.37D+02 5.38D+00. AX will form 66 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 1.34D+01 4.62D-01. 135 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 3.31D-01 8.26D-02. 135 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 3.41D-03 5.15D-03. 135 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 2.76D-05 4.17D-04. 135 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 1.85D-07 2.85D-05. 133 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 1.10D-09 1.93D-06. 42 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 6.17D-12 1.45D-07. 3 vectors produced by pass 8 Test12= 3.67D-14 1.00D-09 XBig12= 3.72D-14 1.51D-08. 1 vectors produced by pass 9 Test12= 3.67D-14 1.00D-09 XBig12= 2.43D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 989 with 138 vectors. Isotropic polarizability for W= 0.000000 261.61 Bohr**3. 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0.76378 0.53957 0.53045 0.40391 0.45915 0.16249 0.22658 0.33444 -0.56051 -0.04830 0.09251 0.03847 0.00374 0.01094 0.00521 0.01764 0.02238 0.27147 0.49279 0.03363 -0.04109 0.00733 0.01148 0.00608 0.27233 0.49379 0.02413 -0.05657 0.01449 0.00425 0.00558 1.10436 0.88467 0.23951 0.23112 0.17296 0.75041 0.53216 0.52291 0.44415 0.47236 0.17519 0.23278 0.37590 0.55276 0.06822 0.06401 0.00347 0.00383 0.00797 0.00495 0.01597 0.02220 1.10450 0.88459 0.23752 0.23233 0.16208 0.76308 0.53282 0.51194 0.41534 0.47820 0.22619 0.08356 0.32272 -0.36742 0.07849 -0.06987 0.01441 0.00486 0.00540 0.01719 0.03428 0.02364 0.27104 0.48986 0.01669 -0.05632 0.00672 0.01259 0.00503 0.27083 0.48978 0.01199 -0.04117 0.00717 0.01186 0.00586 0.27236 0.48969 0.01140 -0.05820 0.01507 0.00322 0.00496 1.09548 0.89563 0.26271 0.29102 0.22890 0.87381 0.59424 0.64646 0.53316 0.75167 0.30884 0.40895 0.48496 -0.40362 -0.05053 -0.12942 -0.08290 0.00299 0.00571 0.00466 0.01259 0.00807 1.13244 0.85428 0.10709 0.16258 0.19284 0.61502 0.27334 0.37576 0.41755 0.26888 0.08886 0.06827 0.13259 0.14933 0.34948 0.25091 0.23906 0.03885 0.01106 0.02596 0.01767 0.02496 0.19784 0.40993 0.10894 -0.00734 0.00328 0.04698 0.00214 0.26559 0.56204 0.18805 -0.09389 0.00544 0.01242 0.00233 1.10445 0.88510 0.19749 0.20349 0.21735 0.72194 0.48695 0.49354 0.52325 0.52539 0.26503 0.28029 0.33838 -0.28430 -0.02949 0.04432 0.06691 0.01227 0.01143 0.01442 0.01350 0.01705 1.10433 0.88485 0.21439 0.21516 0.21116 0.73607 0.50523 0.50817 0.50096 0.49112 0.33480 0.30882 0.31651 0.06161 0.02175 -0.01676 0.00640 0.01469 0.00391 0.00958 0.00839 0.01080 0.27281 0.47625 0.06354 -0.03766 0.00734 0.01013 0.00480 0.27279 0.48436 0.06353 -0.02342 0.01148 0.00536 0.00508 0.27211 0.47930 0.06691 -0.00793 0.00482 0.00621 0.01067 1.10432 0.88487 0.21362 0.21204 0.21572 0.73566 0.50517 0.50368 0.50671 0.48055 0.30993 0.28227 0.35517 0.13396 -0.00953 0.01724 0.01030 0.00839 0.00594 0.01366 0.01101 0.00852 0.27361 0.47965 0.07065 -0.01179 0.00598 0.00864 0.00788 0.27243 0.47963 0.07243 0.00055 0.00477 0.00571 0.01124 0.27299 0.48036 0.06230 -0.00207 0.01106 0.00500 0.00586 1.10431 0.88487 0.21259 0.21576 0.21351 0.73452 0.50574 0.50770 0.50433 0.49189 0.27194 0.34390 0.34886 0.09317 0.01110 0.01920 0.00015 0.00775 0.00819 0.01226 0.00548 0.01341 0.27206 0.47914 0.06992 -0.01308 0.00453 0.00697 0.01027 0.27345 0.47658 0.07288 0.00312 0.00628 0.00746 0.00880 0.27340 0.47548 0.06587 0.00175 0.00724 0.01011 0.00522 1.10445 0.88513 0.19780 0.20256 0.21745 0.72180 0.48613 0.49239 0.52445 0.52852 0.26558 0.29226 0.33367 -0.25025 -0.11988 -0.01938 0.13088 0.01292 0.00948 0.01570 0.01192 0.01837 1.10432 0.88488 0.21153 0.21493 0.21508 0.73559 0.50247 0.50688 0.50662 0.48511 0.27740 0.31788 0.34551 0.10985 -0.01877 -0.00416 -0.00005 0.01077 0.00384 0.01250 0.00775 0.01231 0.27235 0.48038 0.07630 -0.00075 0.00456 0.00586 0.01135 0.27420 0.47538 0.07618 0.01906 0.00492 0.00948 0.00869 0.27262 0.48387 0.06595 0.00000 0.00964 0.00737 0.00499 1.10433 0.88486 0.21575 0.21458 0.21054 0.73583 0.50783 0.50728 0.49986 0.48627 0.35054 0.29487 0.30713 0.13631 0.00793 -0.00835 0.03585 0.01614 0.00200 0.00988 0.00376 0.01573 0.27266 0.48293 0.06579 -0.01955 0.00901 0.00815 0.00470 0.27313 0.47606 0.05690 0.00162 0.01071 0.00681 0.00493 0.27238 0.47971 0.06878 -0.00925 0.00488 0.00601 0.01081 1.10432 0.88486 0.21293 0.21290 0.21533 0.73531 0.50499 0.50454 0.50672 0.48757 0.28417 0.31470 0.35693 0.02979 -0.00131 0.03047 0.02163 0.00936 0.00438 0.01380 0.00963 0.01030 0.27345 0.47724 0.07086 -0.02782 0.00481 0.00925 0.00836 0.27191 0.47954 0.07127 -0.01520 0.00464 0.00580 0.01131 0.27340 0.48070 0.08009 -0.00029 0.01037 0.00658 0.00538 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 C C C C C C H C H H C C H H H N B 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 -0.158850 0.468944 -0.850516 0.243897 -0.158693 -0.447558 0.239959 0.375565 0.218314 0.242008 -0.881851 0.304131 0.254397 0.243672 0.261493 0.256603 -0.796780 0.238236 0.058019 -0.108779 -0.451928 0.202796 0.180813 0.167912 -0.509187 0.165370 0.153224 0.164506 -0.510628 0.170206 0.151426 0.160940 -0.061960 -0.442228 0.149928 0.132085 0.155567 -0.538907 0.176306 0.169835 0.166675 -0.453311 0.183838 0.170733 0.143780 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 20 21 25 29 33 34 38 42 C C C C C C C C C N B C C C C C C C C 0.081109 0.468944 -0.850516 0.243897 0.059622 -0.205549 0.629961 -0.638179 0.565624 0.494839 -0.738762 -0.108779 0.099592 -0.026087 -0.028055 -0.061960 -0.004649 -0.026091 0.045040 -0.00000 274.627 12.248 311.834 2.428 -3.689 198.372 285.651 16.608 281.673 3.475 -2.667 191.395 -785.2584 -4.2855 -0.0000 0.0003 0.0004 5.1885 9.6143 36.1833 57.2818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -785.2581 36.1719 57.2777 66.3204 79.7388 155.5717 163.1909 170.8909 185.1860 230.8255 240.1254 251.3513 263.3925 277.6060 283.3624 286.9740 287.7939 320.5023 325.9877 330.5799 350.5374 388.0245 399.9128 411.2494 416.6623 436.8764 438.2829 476.8655 485.7444 536.3705 537.4252 559.9298 583.7075 661.2755 663.5779 736.6640 751.0310 767.6860 782.6757 818.0790 831.9220 834.3183 850.9871 859.4839 920.8672 942.9959 947.3108 949.9265 954.4733 956.3013 958.2949 959.7699 972.9787 984.3830 1016.3880 1023.2321 1035.6964 1039.1148 1041.5873 1044.3081 1059.3927 1076.7143 1094.4217 1123.8920 1163.4627 1191.2523 1198.4837 1217.7616 1224.1409 1227.5262 1232.0190 1246.0418 1253.4575 1266.3189 1278.3797 1283.3440 1354.0057 1393.4379 1396.0273 1399.4045 1399.4318 1412.9436 1422.9277 1430.6687 1441.5014 1464.1910 1481.8544 1483.8910 1484.1749 1489.6298 1490.5395 1494.2663 1503.7327 1506.2347 1507.4763 1511.1783 1516.1072 1521.3000 1524.8975 1554.1982 1650.7171 1662.3299 1685.7522 1747.8872 2254.4657 3008.5285 3009.0704 3011.7645 3012.6194 3017.4806 3020.9140 3070.5003 3074.3961 3074.5026 3078.1858 3082.9797 3091.9118 3096.1731 3107.7476 3108.6122 3112.9324 3125.6155 3142.7585 3186.3338 3192.0944 3196.2921 3199.6929 3210.5997 3228.6625 1.1210 3.7984 2.6852 3.2154 3.2951 3.7047 4.2461 3.3812 3.9653 1.3674 1.4578 2.5504 1.6483 1.4086 1.8220 2.3145 1.9487 1.4957 1.5847 1.2490 1.1001 2.2007 2.4603 2.2195 2.0913 3.7810 3.6555 2.7395 2.6283 6.0306 5.1427 2.9268 3.7308 3.5770 6.5524 4.1540 1.7825 4.8958 1.2025 2.1389 2.9003 2.3012 2.2236 2.6577 4.6123 1.5510 1.6879 1.7090 1.7018 1.6158 1.2325 1.2132 2.0193 1.4106 1.3435 1.3484 1.7168 1.4504 1.5876 1.4451 2.1247 2.3943 2.0023 1.2434 1.3104 1.3304 1.1625 2.2695 2.6516 2.5176 2.5989 2.0057 2.5326 2.5874 1.6496 2.0032 2.8806 1.2301 1.2348 1.2340 1.2386 2.3982 1.2201 1.2322 5.1971 2.0004 1.0486 1.0497 1.0462 1.0494 1.0475 1.0489 1.2381 1.0947 1.6067 1.1082 1.0619 1.0578 1.0537 3.8321 5.5465 6.1939 6.6564 1.0716 1.0386 1.0379 1.0390 1.0398 1.0421 1.0430 1.0442 1.1000 1.0987 1.0990 1.0967 1.0928 1.0900 1.1007 1.0992 1.1005 1.1008 1.1006 1.0941 1.0865 1.0899 1.0926 1.0919 1.0969 1.0972 0.4073 0.0029 0.0052 0.0083 0.0123 0.0528 0.0666 0.0582 0.0801 0.0429 0.0495 0.0949 0.0674 0.0640 0.0862 0.1123 0.0951 0.0905 0.0992 0.0804 0.0796 0.1952 0.2318 0.2212 0.2139 0.4252 0.4137 0.3670 0.3654 1.0222 0.8751 0.5407 0.7489 0.9216 1.6999 1.3282 0.5924 1.7000 0.4340 0.8434 1.1826 0.9438 0.9488 1.1567 2.3044 0.8126 0.8925 0.9086 0.9134 0.8706 0.6669 0.6584 1.1263 0.8054 0.8177 0.8318 1.0850 0.9227 1.0148 0.9285 1.4049 1.6354 1.4130 0.9254 1.0451 1.1124 0.9838 1.9829 2.3411 2.2351 2.3242 1.8347 2.3444 2.4446 1.5883 1.9438 3.1115 1.4072 1.4179 1.4239 1.4291 2.8208 1.4555 1.4860 6.3627 2.5268 1.3566 1.3618 1.3578 1.3719 1.3712 1.3799 1.6495 1.4633 2.1512 1.4911 1.4381 1.4423 1.4436 5.4539 8.9047 10.0843 11.1449 1.9288 3.1103 5.5352 5.5430 5.5571 5.5723 5.5955 5.6143 6.1100 6.1187 6.1205 6.1225 6.1198 6.1392 6.2170 6.2547 6.2655 6.2849 6.3349 6.3668 6.4990 6.5434 6.5767 6.5863 6.6617 6.7386 3092.2364 0.5407 0.2571 0.1496 0.1701 2.7238 0.2181 0.0986 4.8798 0.7032 2.8024 5.2864 0.8094 0.1379 0.8749 1.3570 2.5604 0.9645 1.2808 0.3859 0.5544 2.1578 7.9660 0.0964 0.7001 1.6032 12.5099 0.5411 2.9929 1.3759 0.3517 0.2571 1.8746 4.1989 81.4384 32.5300 5.9772 2.4552 4.9640 60.5815 7.3036 2.2754 56.8280 1.8194 52.8044 22.2584 3.0003 3.1907 2.1356 3.0738 0.7545 0.5527 30.4228 0.5199 0.2706 1.3661 18.0539 3.4209 6.1482 5.3343 0.8602 4.4585 6.4532 37.6378 14.4227 21.3098 3.8866 1.3627 0.5002 0.7074 0.8789 5.4692 3.5495 1.5926 1.8082 8.3672 16.5034 1.0839 3.4291 7.6463 24.9273 47.6265 19.7376 2.1207 29.3324 6.4238 1.8270 1.9016 0.3073 1.6766 3.1698 5.0267 9.7099 3.9351 18.8178 5.2310 18.3388 31.9049 15.6463 41.2145 58.5252 11.3426 53.1659 78.5390 1922.7264 31.9986 59.1470 45.1371 71.2391 149.4363 61.5863 10.4313 79.9246 29.4308 98.8267 103.9200 38.4835 56.8241 23.6045 58.5383 28.1522 53.5828 36.0584 1.2660 4.4467 12.0557 16.3280 24.8328 9.2698 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.00 0.02 -0.02 0.00 0.01 -0.00 0.00 0.02 -0.03 0.00 0.01 -0.04 0.00 -0.02 -0.03 0.00 0.08 0.02 0.01 0.06 0.91 -0.04 -0.23 0.31 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 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