Gaussian 16 GINC-IRENE3689 ZOUBRITL MeQHBPh2-H- ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(CalcFC,maxstep=10) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.9915999999999 AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:34nC3HC3NN2N2B4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s16;s14;s17;s15;s13;s20;s22;s23;s21;s19;/rC:3.4028,1.465,.4458;4.3727,1.9124,.2888;3.0286,.254,.995;2.255,2.0824,.0732;1.1972,1.3121,.3694;1.6525,.2223,.9201;3.9516,-.929,1.6114;2.0688,3.3634,-.5649;.9963,3.5161,-.6867;2.4813,4.1662,.0521;2.551,3.382,-1.5461;5.5179,-.5601,1.3144;6.137,-.9332,.11;6.3032,.2003,2.1966;7.4462,-.5724,-.2038;7.6148,.5712,1.9008;8.1956,.1868,.6937;3.7082,-1.1465,3.2096;4.2051,-2.2973,3.8469;3.0653,-.2179,4.0413;4.0706,-2.5146,5.2153;2.9211,-.4171,5.4156;3.4241,-1.5697,6.0124;3.6849,-1.9806,1.0241;8.1873,1.1604,2.6142;5.8694,.5046,3.1479;9.2184,.4699,.458;7.886,-.8858,-1.1485;5.5648,-1.527,-.6008;2.6536,.6851,3.5955;2.4114,.3293,6.0215;3.3139,-1.7318,7.0819;4.4697,-3.4215,5.665;4.7163,-3.0439,3.2402; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBPh2-H-_refine.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBPh2/H-/MeQHBPh2-H-.chk chk=MeQHBPh2-H-.chk # opt=(CalcFC,maxstep=10) freq wb97xd/genecp scrf=(solvent=toluene,pcm 1/6=300,8=10,10=4,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/6=300,8=10,10=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBPh2-H- Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBPh2-H-.chk" 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 1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 6 7 5 8 6 12 18 24 9 10 11 13 14 15 29 16 26 17 28 17 25 27 19 20 21 34 22 30 23 33 23 31 32 1.0796 1.3813 1.3555 1.3785 1.6221 1.3417 1.4432 1.3031 1.6363 1.6313 1.2336 1.0902 1.0933 1.0934 1.4047 1.4047 1.3939 1.0887 1.3948 1.0889 1.3941 1.0881 1.3936 1.0881 1.0872 1.4062 1.4025 1.3919 1.0894 1.3961 1.088 1.3952 1.0881 1.392 1.0882 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 29 29 16 26 26 17 28 28 17 25 25 16 27 27 19 20 20 21 34 34 22 30 30 23 33 33 23 31 31 22 32 32 131.6398 122.141 106.2152 105.6021 129.519 124.8786 110.2062 129.4247 120.3661 107.3328 110.6432 108.1367 112.6234 108.5317 110.5271 108.2197 108.6926 107.4941 110.7037 110.7908 109.3517 109.3452 109.123 121.1718 122.9018 115.8405 122.5674 118.2332 119.1994 122.4456 118.5043 119.0493 120.06 120.0323 119.9075 120.1489 119.9851 119.866 118.937 120.5271 120.5351 120.0291 124.1298 115.7884 122.6237 118.3072 119.069 122.4505 118.6869 118.8585 120.047 120.0624 119.8906 120.1912 119.912 119.8965 118.8989 120.5279 120.5732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 29 29 12 12 26 26 13 13 28 28 14 14 25 25 7 7 20 20 7 7 19 19 18 18 34 34 18 18 30 30 19 19 33 33 20 20 31 31 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 15 29 15 29 16 26 16 26 17 28 17 28 17 25 17 25 16 27 16 27 15 27 15 27 21 34 21 34 22 30 22 30 23 33 23 33 23 31 23 31 22 32 22 32 21 32 21 32 -179.4614 0.3607 -0.2013 179.6208 179.4917 0.133 0.1448 -179.214 0.1968 -179.6359 -7.3266 115.102 -124.5076 172.4645 -65.1069 55.2835 -0.0241 179.4018 -179.0729 -59.6966 61.5085 1.6245 121.0009 -117.794 -0.1097 -87.0046 89.4844 149.2934 -34.2176 30.3773 -153.1337 166.6628 -16.0913 -72.2638 104.9821 46.3649 -136.3892 176.4569 -3.5221 -0.2681 179.753 -176.3985 3.9483 0.2639 -179.3893 0.0745 179.8687 -179.9467 -0.1526 -0.0666 -179.9531 179.5848 -0.3018 0.1373 179.813 -179.6571 0.0186 -0.1411 -179.8168 179.7456 0.0699 177.6295 -2.2489 0.1613 -179.7171 -177.4711 3.2749 -0.1192 -179.3732 -0.1184 179.8898 179.7591 -0.2327 0.0347 -179.7741 179.2874 -0.5213 0.0241 179.9421 -179.9841 -0.0661 0.0163 -179.9016 179.8251 -0.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00602 0.00741 0.00981 0.01267 0.01519 0.01554 0.01698 0.01739 0.01745 0.01792 0.01824 0.02145 0.02212 0.02261 0.02448 0.02502 0.02554 0.02579 0.02608 0.02711 0.02959 0.03070 0.03187 0.03215 0.04564 0.04994 0.05137 0.05600 0.06028 0.06057 0.06482 0.10216 0.10699 0.10770 0.11307 0.11540 0.12018 0.12090 0.12096 0.12281 0.12769 0.13043 0.13219 0.13620 0.14221 0.14974 0.17007 0.17728 0.18035 0.18441 0.18987 0.19206 0.19240 0.19308 0.19421 0.19443 0.19841 0.21252 0.21940 0.23993 0.25411 0.26039 0.28153 0.29546 0.29679 0.33569 0.33683 0.34399 0.34922 0.35029 0.35171 0.35203 0.35230 0.35251 0.35327 0.35401 0.35461 0.35497 0.35622 0.37493 0.38903 0.40690 0.41199 0.41311 0.41494 0.41756 0.44603 0.46663 0.46715 0.46744 0.46960 0.50453 0.50618 0.54349 0.56025 -6.79200940e-12 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 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 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 2.03783 2.60777 2.55780 2.59851 3.06118 2.52551 2.72977 2.45864 3.08902 3.07893 2.32864 2.05793 2.06303 2.06369 2.65110 2.65077 2.63126 2.05496 2.63311 2.05530 2.63141 2.05353 2.63016 2.05344 2.05161 2.65404 2.64643 2.62724 2.05625 2.63574 2.05354 2.63364 2.05354 2.62703 2.05358 2.05189 2.29793 2.13065 1.85452 1.84174 2.26268 2.17877 1.92193 2.25430 2.10684 1.87616 1.93042 1.88681 1.96669 1.89107 1.93116 1.89023 1.89609 1.87895 1.92696 1.93030 1.90904 1.90876 1.90947 2.11400 2.14418 2.02340 2.13788 2.06527 2.08003 2.13596 2.07157 2.07565 2.09607 2.09464 2.09247 2.09751 2.09372 2.09195 2.07552 2.10375 2.10390 2.09291 2.16673 2.02265 2.13884 2.06677 2.07757 2.13603 2.07431 2.07279 2.09581 2.09514 2.09223 2.09812 2.09263 2.09243 2.07492 2.10369 2.10457 -3.12945 0.00808 -0.00157 3.13596 3.13071 0.00560 0.00120 -3.12391 0.00145 -3.13633 -0.13582 2.00392 -2.18073 3.00100 -1.14244 0.95609 -0.00032 3.12641 -3.09736 -1.01451 1.10140 0.06223 2.14508 -2.02219 -0.00073 -1.51126 1.56677 2.61062 -0.59453 0.53419 -2.67096 2.90662 -0.28247 -1.26190 1.83220 0.81098 -2.37811 3.07547 -0.06487 -0.00675 3.13609 -3.07362 0.07231 0.00747 -3.12979 0.00141 3.13919 -3.14144 -0.00366 -0.00286 -3.14105 3.13439 -0.00380 0.00357 3.13834 -3.13421 0.00056 -0.00287 -3.13764 3.13532 0.00055 3.09662 -0.04118 -0.00128 -3.13907 -3.09447 0.05912 0.00137 -3.12823 0.00032 3.14074 3.13809 -0.00467 -0.00050 -3.13719 3.12911 -0.00758 0.00062 3.13958 -3.13980 -0.00084 -0.00053 -3.13950 3.13616 -0.00280 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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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0.00047 0.00046 0.00060 0.00060 0.00060 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00004 0.00004 0.00004 0.00001 -0.00010 0.00047 0.00047 0.00046 0.00060 0.00060 0.00060 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.03783 2.60777 2.55780 2.59851 3.06118 2.52550 2.72978 2.45864 3.08902 3.07893 2.32864 2.05793 2.06302 2.06369 2.65110 2.65077 2.63126 2.05496 2.63311 2.05530 2.63141 2.05353 2.63016 2.05344 2.05161 2.65404 2.64643 2.62724 2.05625 2.63574 2.05354 2.63364 2.05354 2.62703 2.05358 2.05189 2.29793 2.13065 1.85452 1.84174 2.26268 2.17877 1.92193 2.25429 2.10684 1.87616 1.93042 1.88681 1.96670 1.89107 1.93116 1.89023 1.89609 1.87896 1.92694 1.93031 1.90905 1.90875 1.90947 2.11400 2.14417 2.02340 2.13788 2.06527 2.08003 2.13596 2.07157 2.07565 2.09607 2.09464 2.09247 2.09751 2.09372 2.09195 2.07552 2.10375 2.10390 2.09291 2.16673 2.02265 2.13884 2.06677 2.07757 2.13603 2.07431 2.07279 2.09581 2.09514 2.09223 2.09812 2.09263 2.09243 2.07492 2.10369 2.10457 -3.12946 0.00807 -0.00156 3.13597 3.13071 0.00572 0.00119 -3.12380 0.00145 -3.13633 -0.13579 2.00396 -2.18070 3.00103 -1.14240 0.95612 -0.00030 3.12631 -3.09689 -1.01404 1.10187 0.06284 2.14569 -2.02159 -0.00073 -1.51127 1.56676 2.61061 -0.59455 0.53418 -2.67097 2.90662 -0.28246 -1.26190 1.83220 0.81098 -2.37810 3.07547 -0.06488 -0.00675 3.13609 -3.07362 0.07231 0.00747 -3.12979 0.00141 3.13919 -3.14144 -0.00366 -0.00286 -3.14105 3.13439 -0.00380 0.00357 3.13835 -3.13421 0.00056 -0.00287 -3.13764 3.13532 0.00055 3.09663 -0.04117 -0.00128 -3.13907 -3.09448 0.05911 0.00136 -3.12823 0.00032 3.14074 3.13809 -0.00467 -0.00050 -3.13719 3.12911 -0.00758 0.00062 3.13958 -3.13980 -0.00084 -0.00053 -3.13949 3.13616 -0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000989 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.351990e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 6 7 5 8 6 12 18 24 9 10 11 13 14 15 29 16 26 17 28 17 25 27 19 20 21 34 22 30 23 33 23 31 32 1.0784 1.38 1.3535 1.3751 1.6199 1.3364 1.4445 1.3011 1.6346 1.6293 1.2323 1.089 1.0917 1.0921 1.4029 1.4027 1.3924 1.0874 1.3934 1.0876 1.3925 1.0867 1.3918 1.0866 1.0857 1.4045 1.4004 1.3903 1.0881 1.3948 1.0867 1.3937 1.0867 1.3902 1.0867 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 29 29 16 26 26 17 28 28 17 25 25 16 27 27 19 20 20 21 34 34 22 30 30 23 33 33 23 31 31 22 32 32 131.6617 122.0774 106.2564 105.5237 129.6418 124.8341 110.1185 129.1617 120.7132 107.4962 110.605 108.1063 112.6833 108.3506 110.6472 108.3024 108.6381 107.6561 110.4066 110.5978 109.3801 109.3636 109.4047 121.1231 122.8523 115.9321 122.4915 118.3315 119.177 122.3816 118.6921 118.9259 120.0961 120.0139 119.8896 120.1787 119.9613 119.8598 118.9185 120.5358 120.5445 119.9147 124.1443 115.8895 122.5464 118.4171 119.0362 122.3853 118.849 118.7622 120.0813 120.0425 119.8762 120.2132 119.899 119.8873 118.8843 120.5323 120.5832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 29 29 12 12 26 26 13 13 28 28 14 14 25 25 7 7 20 20 7 7 19 19 18 18 34 34 18 18 30 30 19 19 33 33 20 20 31 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 15 29 15 29 16 26 16 26 17 28 17 28 17 25 17 25 16 27 16 27 15 27 15 27 21 34 21 34 22 30 22 30 23 33 23 33 23 31 23 31 22 32 22 32 21 32 21 -179.3042 0.463 -0.0897 179.6774 179.3764 0.3206 0.069 -178.9868 0.0831 -179.6985 -7.7822 114.8162 -124.9468 171.9445 -65.4571 54.7799 -0.0181 179.1304 -177.4656 -58.127 63.1056 3.5657 122.9043 -115.8631 -0.0416 -86.5887 89.7694 149.5776 -34.0643 30.6071 -153.0348 166.5372 -16.1843 -72.3015 104.9771 46.4657 -136.2558 176.2116 -3.717 -0.3867 179.6847 -176.1056 4.1429 0.4279 -179.3236 0.0807 179.8623 -179.9912 -0.2097 -0.1639 -179.9686 179.5871 -0.2177 0.2045 179.8139 -179.5773 0.0321 -0.1643 -179.7737 179.6406 0.0313 177.4232 -2.3592 -0.0733 -179.8557 -177.2999 3.3873 0.0782 -179.2346 0.0184 179.9512 179.7995 -0.2677 -0.0285 -179.7476 179.2849 -0.4342 0.0354 179.8848 -179.8975 -0.0481 -0.0306 -179.8799 179.6886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 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 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 1.00e+00 60 F 0.000000 1.079589 0.000000 1.381309 2.248384 0.000000 1.355499 2.135402 2.188856 0.000000 2.212234 3.232779 2.205683 1.341728 0.000000 2.198322 3.264066 1.378524 2.130755 1.303111 0.000000 2.718600 3.162235 1.622099 3.783193 3.761822 2.662503 0.000000 2.530782 2.853429 3.608685 1.443191 2.416773 3.499269 5.167709 0.000000 3.358637 3.863070 4.195132 2.053564 2.452208 3.723037 5.811433 1.090154 0.000000 2.881078 2.951802 4.061225 2.096125 3.145733 4.122415 5.527531 1.093297 1.781466 0.000000 2.892714 2.974044 4.058211 2.097308 3.128393 4.107646 5.524048 1.093445 1.781516 1.781623 0.000000 3.054405 2.911480 2.638424 4.378360 4.802796 3.963439 1.636334 5.551762 6.408160 5.757831 5.703064 0.000000 3.652379 3.352906 3.443023 4.915786 5.432343 4.701254 2.651434 5.955341 6.845221 6.274652 5.849974 1.404664 0.000000 3.616219 3.208987 3.488450 4.943540 5.535862 4.822705 2.673529 5.963280 6.889870 5.910498 6.181352 1.404663 2.380370 0.000000 4.574093 3.982883 4.651358 5.837248 6.552152 5.954980 3.954077 6.673619 7.651795 6.868066 6.434388 2.454330 1.393851 2.768663 0.000000 4.545003 3.861162 4.685502 5.860982 6.639276 6.052461 3.969073 6.680861 7.692315 6.534121 6.739666 2.453716 2.766589 1.394786 2.401152 0.000000 4.966496 4.213785 5.176144 6.266468 7.095716 6.547067 4.483156 7.015116 8.051013 6.992875 6.861958 2.848371 2.415159 2.416595 1.394092 1.393569 0.000000 3.814720 4.281299 2.707036 4.730184 4.518456 3.367719 1.631281 6.105229 6.653946 6.300780 6.668056 2.685268 3.943635 3.094194 5.094536 4.463755 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3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 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 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 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 21 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 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|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 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|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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|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 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|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 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|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 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|21 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|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10438 0.88463 0.21522 0.22796 0.19856 0.75379 0.48074 0.51400 0.48237 0.46507 0.13972 0.21425 0.35198 0.22583 0.06440 0.09849 0.04774 0.00989 0.01312 0.00822 0.01632 0.02644 0.26965 0.48183 0.04867 -0.05442 0.01363 0.00578 0.00648 1.10465 0.88452 0.20994 0.22809 0.17933 0.76815 0.49111 0.52423 0.44258 0.53823 0.12395 0.25299 0.34504 0.26112 0.15970 0.08106 0.04703 0.00924 0.01338 0.00956 0.02729 0.01822 1.09537 0.89599 0.25071 0.25691 0.28377 0.86449 0.58254 0.59466 0.64198 0.61342 0.27161 0.34290 0.49453 -0.31731 -0.12728 -0.08505 -0.06483 0.00489 0.01171 0.00649 0.01322 0.01565 1.09594 0.89545 0.27912 0.22210 0.23208 0.93010 0.62690 0.52602 0.53700 0.79948 0.30381 0.19747 0.38514 -0.29040 0.06992 0.01637 0.04158 0.00853 0.00968 0.00894 0.01124 0.01996 1.09581 0.89550 0.26754 0.25680 0.22242 0.91113 0.60504 0.58316 0.51916 0.80576 0.29677 0.31374 0.39611 0.06862 -0.00547 -0.06502 0.02653 0.00636 0.00644 0.00934 0.01463 0.00926 1.13182 0.85494 0.16283 0.16860 0.16729 0.59946 0.37652 0.38728 0.38316 0.06914 0.07684 0.17559 0.11497 0.09859 0.02153 -0.12364 -0.10626 0.02740 0.01739 0.02098 0.02104 0.02065 1.10432 0.88497 0.23112 0.19018 0.21803 0.73813 0.54506 0.47212 0.52207 0.47799 0.35661 0.17563 0.29852 0.05486 0.01272 -0.01520 0.01131 0.01260 0.00679 0.01755 0.01735 0.00646 0.27041 0.46908 0.04403 0.00186 0.01350 0.00353 0.00475 0.27167 0.48146 0.05234 -0.00479 0.00618 0.00841 0.00704 0.27163 0.48122 0.05048 -0.00517 0.00659 0.00332 0.01169 1.10462 0.88463 0.23778 0.16840 0.21229 0.76266 0.54642 0.41563 0.49103 0.50311 0.29534 0.30735 0.21046 -0.09861 0.04072 -0.06536 -0.51421 0.01359 0.01746 0.00934 0.00805 0.01070 1.10445 0.88469 0.22628 0.18592 0.22209 0.75539 0.51343 0.45465 0.50755 0.46873 0.18022 0.34543 0.26688 -0.19870 0.23759 0.07647 0.00512 0.01129 0.01889 0.00952 0.00930 0.01016 1.10444 0.88468 0.22744 0.18709 0.22040 0.75426 0.51419 0.45474 0.50574 0.46646 0.17856 0.33850 0.28853 0.01485 0.23430 -0.02571 -0.04052 0.01407 0.01541 0.00690 0.01110 0.01147 1.10442 0.88472 0.23125 0.18853 0.21701 0.75338 0.52158 0.45960 0.49926 0.45208 0.20097 0.32391 0.26816 0.07986 0.04620 0.00626 0.05267 0.01237 0.01697 0.00663 0.01124 0.01175 1.10442 0.88472 0.22971 0.18608 0.22083 0.75358 0.51845 0.45552 0.50565 0.45029 0.21318 0.34444 0.23662 -0.24575 0.02209 0.02063 0.06035 0.01180 0.01838 0.00966 0.00808 0.01113 1.10439 0.88476 0.22150 0.19179 0.22585 0.75053 0.50471 0.46678 0.51534 0.45342 0.26395 0.33000 0.20500 0.31882 0.06411 0.02859 -0.03836 0.01610 0.01418 0.01065 0.01012 0.00718 1.10461 0.88464 0.16496 0.20962 0.24425 0.76322 0.40975 0.48660 0.56013 0.50482 0.29919 0.21674 0.28786 0.00735 -0.15248 -0.47312 -0.02695 0.01127 0.01102 0.01902 0.00909 0.00870 1.10445 0.88470 0.18224 0.22016 0.23209 0.75570 0.44944 0.50443 0.52227 0.46321 0.35252 0.27291 0.16261 -0.18326 0.00743 0.07742 0.37828 0.01535 0.01113 0.01968 0.00532 0.00757 1.10444 0.88469 0.18461 0.21722 0.23320 0.75461 0.45220 0.50047 0.52269 0.46426 0.34261 0.29753 0.16634 0.14548 0.01935 -0.04832 -0.07399 0.01791 0.01171 0.01654 0.00634 0.00647 1.10442 0.88473 0.18410 0.21553 0.23724 0.75376 0.45356 0.49722 0.53042 0.44930 0.33981 0.26949 0.18176 0.11871 0.01819 0.05324 0.06406 0.01506 0.01269 0.01838 0.00669 0.00621 1.10442 0.88472 0.18304 0.21818 0.23539 0.75378 0.45099 0.50197 0.52718 0.45075 0.34964 0.24167 0.20082 -0.28795 0.04181 0.05829 -0.02905 0.01350 0.01230 0.01941 0.00607 0.00779 1.10438 0.88477 0.18911 0.22437 0.22578 0.75082 0.46364 0.51308 0.51063 0.44907 0.33773 0.20948 0.25184 0.29827 -0.00701 -0.02919 0.07928 0.01718 0.00643 0.01399 0.01083 0.00984 0.26044 0.52817 0.35091 0.21397 0.00223 0.00591 0.00309 0.27300 0.49893 0.04952 -0.05737 0.00711 0.00834 0.00876 0.27307 0.48680 0.05862 -0.00318 0.00646 0.00580 0.01228 0.27292 0.49924 0.05250 -0.02143 0.01301 0.00639 0.00507 0.27299 0.49895 0.04935 -0.04792 0.00600 0.00634 0.01185 0.27337 0.49244 0.05657 -0.04569 0.00754 0.00825 0.00828 0.27352 0.48921 0.05653 -0.02167 0.00683 0.01121 0.00658 0.27305 0.50032 0.05087 -0.05385 0.00778 0.00920 0.00727 0.27294 0.50016 0.05401 -0.02204 0.00599 0.00491 0.01362 0.27304 0.50013 0.05137 -0.04033 0.00697 0.01135 0.00592 0.27335 0.49498 0.05615 -0.06105 0.00750 0.00887 0.00765 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 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H -0.543119 0.228388 -0.719412 0.353649 0.073558 -0.239648 0.333886 -0.339180 0.192845 0.177699 0.180235 0.438612 -0.295352 -0.366895 -0.348834 -0.019872 -0.549434 0.449707 -0.445661 -0.226355 -0.414552 0.055271 -0.514317 -0.364713 0.211707 0.160159 0.172295 0.202443 0.199234 0.177780 0.205366 0.170415 0.191547 0.212547 -1.00000 -16.2898 6.1308 -10.2305 20.1893 -199.5502 -113.7671 -144.2821 21.5266 -37.0949 9.5381 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8.047994 8.029714 6.632472 4.938427 4.287690 2.486601 0.000000 5.459480 5.775490 4.325892 6.501052 6.281944 5.034601 2.772869 7.900901 8.497527 8.177034 8.291640 3.241983 4.034340 3.756298 5.044262 4.823525 5.390269 2.147329 1.088119 3.366676 2.141346 3.850102 3.391523 2.660649 5.486307 3.727535 6.355093 5.829906 4.216348 4.273579 4.936775 4.289657 2.462475 0.000000 0.3940601 0.3334538 0.2064681 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 3.00D-14 1.00D-09 XBig12= 3.25D-01 8.07D-02. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.00D-14 1.00D-09 XBig12= 1.98D-02 3.79D-02. 99 vectors produced by pass 2 Test12= 3.00D-14 1.00D-09 XBig12= 6.87D-04 2.48D-03. 99 vectors produced by pass 3 Test12= 3.00D-14 1.00D-09 XBig12= 1.15D-05 2.74D-04. 99 vectors produced by pass 4 Test12= 3.00D-14 1.00D-09 XBig12= 1.26D-07 3.46D-05. 99 vectors produced by pass 5 Test12= 3.00D-14 1.00D-09 XBig12= 1.18D-09 2.60D-06. 99 vectors produced by pass 6 Test12= 3.00D-14 1.00D-09 XBig12= 8.38D-12 2.00D-07. 59 vectors produced by pass 7 Test12= 3.00D-14 1.00D-09 XBig12= 5.12D-14 1.62D-08. 1 vectors produced by pass 8 Test12= 3.00D-14 1.00D-09 XBig12= 3.21D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 753 with 105 vectors. 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0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88462 0.21557 0.22857 0.19882 0.75364 0.48073 0.51450 0.48290 0.46460 0.13955 0.21428 0.35263 0.22809 0.06302 0.10086 0.04585 0.00994 0.01314 0.00824 0.01639 0.02659 0.27016 0.48192 0.04914 -0.05443 0.01360 0.00583 0.00650 1.10464 0.88451 0.21084 0.22843 0.17945 0.76801 0.49179 0.52450 0.44286 0.53643 0.12382 0.25156 0.34367 0.26357 0.16029 0.08333 0.04735 0.00927 0.01356 0.00962 0.02743 0.01836 1.09536 0.89598 0.25155 0.25711 0.28369 0.86441 0.58359 0.59496 0.64208 0.61107 0.27075 0.34138 0.49354 -0.31724 -0.12626 -0.08504 -0.06467 0.00495 0.01180 0.00656 0.01337 0.01579 1.09592 0.89545 0.28053 0.22225 0.23247 0.92866 0.62905 0.52626 0.53796 0.79810 0.30357 0.19481 0.38510 -0.29494 0.07089 0.01699 0.04111 0.00858 0.00974 0.00906 0.01133 0.02018 1.09580 0.89550 0.26811 0.25739 0.22249 0.91047 0.60568 0.58413 0.51949 0.80469 0.29586 0.31342 0.39563 0.06978 -0.00536 -0.06549 0.02660 0.00639 0.00647 0.00938 0.01474 0.00938 1.13180 0.85493 0.16337 0.16894 0.16781 0.59947 0.37694 0.38749 0.38345 0.06788 0.07668 0.17567 0.11450 0.09333 0.01994 -0.12236 -0.10905 0.02738 0.01754 0.02108 0.02105 0.02068 1.10432 0.88496 0.23149 0.18996 0.21830 0.73823 0.54548 0.47175 0.52250 0.47777 0.35638 0.17524 0.29818 0.05289 0.01326 -0.01471 0.01061 0.01296 0.00660 0.01730 0.01705 0.00669 0.27074 0.46919 0.04377 0.00150 0.01349 0.00358 0.00473 0.27206 0.48116 0.05250 -0.00438 0.00634 0.00835 0.00699 0.27204 0.48093 0.04914 -0.00524 0.00651 0.00333 0.01180 1.10461 0.88462 0.23808 0.16845 0.21298 0.76245 0.54667 0.41568 0.49185 0.50162 0.29504 0.30754 0.20963 -0.09601 0.04162 -0.06519 -0.51853 0.01370 0.01753 0.00939 0.00808 0.01070 1.10444 0.88468 0.22653 0.18606 0.22264 0.75525 0.51352 0.45485 0.50807 0.46782 0.18033 0.34469 0.26589 -0.20020 0.23943 0.07689 0.00297 0.01137 0.01899 0.00960 0.00929 0.01015 1.10444 0.88467 0.22772 0.18721 0.22094 0.75412 0.51435 0.45488 0.50625 0.46553 0.17851 0.33833 0.28735 0.01853 0.23324 -0.02683 -0.03980 0.01427 0.01542 0.00694 0.01112 0.01146 1.10441 0.88471 0.23153 0.18868 0.21750 0.75332 0.52165 0.45975 0.49969 0.45098 0.20104 0.32357 0.26751 0.08088 0.04622 0.00554 0.05304 0.01249 0.01702 0.00665 0.01129 0.01177 1.10442 0.88471 0.22996 0.18614 0.22146 0.75351 0.51846 0.45556 0.50625 0.44924 0.21352 0.34433 0.23545 -0.24248 0.02378 0.01985 0.05811 0.01188 0.01849 0.00976 0.00807 0.01110 1.10438 0.88475 0.22174 0.19194 0.22648 0.75040 0.50475 0.46698 0.51595 0.45237 0.26360 0.33007 0.20399 0.32060 0.06334 0.02897 -0.03850 0.01618 0.01428 0.01073 0.01010 0.00719 1.10460 0.88463 0.16515 0.21010 0.24472 0.76297 0.41004 0.48708 0.56056 0.50347 0.29860 0.21623 0.28818 0.00673 -0.15656 -0.48013 -0.02934 0.01135 0.01105 0.01909 0.00915 0.00875 1.10444 0.88469 0.18230 0.22060 0.23257 0.75558 0.44952 0.50479 0.52263 0.46230 0.35246 0.27189 0.16195 -0.18408 0.00629 0.07700 0.38163 0.01543 0.01116 0.01980 0.00535 0.00759 1.10443 0.88468 0.18488 0.21751 0.23362 0.75446 0.45260 0.50060 0.52303 0.46340 0.34190 0.29692 0.16578 0.15288 0.01895 -0.04932 -0.07716 0.01803 0.01175 0.01658 0.00637 0.00652 1.10441 0.88472 0.18416 0.21588 0.23777 0.75368 0.45362 0.49748 0.53076 0.44828 0.33960 0.26936 0.18129 0.12025 0.01898 0.05351 0.06388 0.01513 0.01274 0.01849 0.00671 0.00622 1.10442 0.88471 0.18319 0.21852 0.23585 0.75370 0.45116 0.50216 0.52747 0.44976 0.34938 0.24143 0.20046 -0.28580 0.04115 0.05828 -0.02735 0.01355 0.01238 0.01949 0.00610 0.00782 1.10438 0.88476 0.18929 0.22479 0.22619 0.75069 0.46391 0.51339 0.51087 0.44812 0.33751 0.20905 0.25110 0.30085 -0.00674 -0.02855 0.07907 0.01727 0.00645 0.01405 0.01087 0.00987 0.26073 0.52802 0.35126 0.21564 0.00225 0.00591 0.00310 0.27349 0.49892 0.04949 -0.05727 0.00715 0.00834 0.00878 0.27349 0.48685 0.05841 -0.00332 0.00646 0.00581 0.01233 0.27341 0.49923 0.05241 -0.02134 0.01301 0.00643 0.00510 0.27348 0.49893 0.04929 -0.04780 0.00602 0.00634 0.01189 0.27378 0.49246 0.05635 -0.04565 0.00757 0.00826 0.00830 0.27395 0.48937 0.05635 -0.02160 0.00686 0.01123 0.00658 0.27355 0.50030 0.05078 -0.05392 0.00781 0.00921 0.00729 0.27342 0.50014 0.05390 -0.02191 0.00602 0.00494 0.01363 0.27354 0.50011 0.05128 -0.04037 0.00699 0.01137 0.00595 0.27375 0.49498 0.05611 -0.06075 0.00751 0.00890 0.00767 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 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H -0.546878 0.227286 -0.723302 0.355284 0.076914 -0.240535 0.341500 -0.337231 0.192992 0.176983 0.181491 0.439488 -0.293255 -0.368671 -0.349259 -0.021582 -0.550302 0.463580 -0.445895 -0.228391 -0.416933 0.052178 -0.517191 -0.366915 0.211085 0.159970 0.171749 0.201849 0.198924 0.177262 0.204985 0.169854 0.191139 0.211826 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.273771 -0.267123 -0.257170 -0.254468 -0.235485 0.069985 0.077094 0.079013 0.085436 0.091058 1.106767 1.110485 1.224044 1.357779 1.172167 0.114737 0.115045 0.106447 0.122456 0.099325 7.664949007256D+02 -16.3030 6.1630 -10.2188 20.2038 -199.5652 -113.6234 -144.1883 21.5630 -37.1077 9.5394 -47.1063 38.8355 8.2707 21.5630 -37.1077 9.5394 -1959.3877 69.6516 -797.9006 -492.5238 96.7458 -402.6670 -598.2489 46.6841 -247.3865 36.7928 -18490.6366 -1592.3976 -6188.5705 888.4708 -3689.5454 486.7729 712.6381 -3202.4149 858.3867 -2938.7028 -4034.9881 -1266.7276 435.6303 -944.9592 232.9851 0 -769.7435094 7.113E-9 6.655E-6 -35.0223449,28.8732773,6.1490675,16.0315654,-27.588651,7.0922745 C01 [X(C15H15B1N3)] 1.5278968 2.4106684 -0.3487841 0.000004558 0.000006723 0.000003337 0.000006193 0.000003561 0.000003904 0.000000354 0.000006884 0.000000775 0.000006807 0.000011517 0.000004805 0.000004090 0.000014989 0.000003753 0.000000401 0.000012128 0.000001235 -0.000003672 0.000002308 -0.000001938 0.000010941 0.000013786 0.000007893 0.000011788 0.000017837 0.000008327 0.000014333 0.000010716 0.000009130 0.000010856 0.000013918 0.000007565 -0.000002435 -0.000002802 -0.000001667 -0.000004205 -0.000002498 -0.000002668 0.000000580 -0.000007515 -0.000000335 -0.000002936 -0.000006525 -0.000002262 0.000001847 -0.000011633 0.000000090 0.000000075 -0.000011137 -0.000000906 -0.000004017 -0.000000236 -0.000002312 -0.000007975 -0.000003365 -0.000004927 -0.000000351 0.000000279 -0.000000245 -0.000008345 -0.000005781 -0.000005369 -0.000000671 -0.000002083 -0.000000565 -0.000004634 -0.000005153 -0.000003169 -0.000007688 0.000004442 -0.000004111 0.000004172 -0.000015203 0.000001134 0.000001940 -0.000007961 0.000000451 0.000001034 -0.000014338 -0.000000612 -0.000004356 -0.000006106 -0.000003054 -0.000006519 0.000001119 -0.000003709 0.000002767 0.000002749 0.000001841 0.000002237 -0.000001506 0.000001167 -0.000004898 -0.000007015 -0.000003479 -0.000011460 -0.000008176 -0.000007405 -0.000010810 -0.000003923 -0.000006675 232.9915999999999 AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:34nC3HC3NN2N2B4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s16;s14;s17;s15;s13;s20;s22;s23;s21;s19;/rC:3.4032,1.4642,.4511;4.3707,1.9154,.2986;3.032,.2518,.9958;2.2567,2.0775,.075;1.2057,1.3038,.3629;1.66,.2152,.9119;3.953,-.9283,1.6149;2.0756,3.3592,-.5661;1.0048,3.5291,-.6683;2.5121,4.154,.042;2.5389,3.3631,-1.555;5.5177,-.5607,1.3173;6.1326,-.9294,.1115;6.3026,.1963,2.1998;7.4388,-.5648,-.2041;7.6108,.5712,1.9008;8.1882,.193,.6921;3.7072,-1.1454,3.2108;4.2022,-2.2963,3.8456;3.0647,-.218,4.0405;4.0698,-2.512,5.2126;2.9224,-.4168,5.4136;3.4255,-1.5676,6.0097;3.684,-1.9783,1.0286;8.1837,1.1577,2.6139;5.8739,.4971,3.153;9.2083,.4788,.4546;7.8763,-.8745,-1.1494;5.561,-1.5215,-.5993;2.6522,.6844,3.5973;2.4126,.328,6.0189;3.3164,-1.7294,7.0778;4.4677,-3.4181,5.6615;4.7111,-3.0433,3.2399; Gaussian 16 GINC-IRENE3689 ZOUBRITL MeQHBPh2-H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.9915999999999 AuxInfo=1/0/N:8,17,23,15,16,21,22,13,14,19,20,1,12,18,3,7,6,5,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2/rA:34nC3HC3NN2N2B4CHHHC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s13;s14;s15s16;s7;s18;s18;s19;s20;s21s22;s7;s16;s14;s17;s15;s13;s20;s22;s23;s21;s19;/rC:3.4032,1.4642,.4511;4.3707,1.9154,.2986;3.032,.2518,.9958;2.2567,2.0775,.075;1.2057,1.3038,.3629;1.66,.2152,.9119;3.953,-.9283,1.6149;2.0756,3.3592,-.5661;1.0048,3.5291,-.6683;2.5121,4.154,.042;2.5389,3.3631,-1.555;5.5177,-.5607,1.3174;6.1326,-.9294,.1115;6.3026,.1963,2.1998;7.4388,-.5648,-.2041;7.6108,.5712,1.9008;8.1882,.193,.6921;3.7072,-1.1454,3.2108;4.2022,-2.2963,3.8456;3.0647,-.218,4.0405;4.0698,-2.512,5.2126;2.9224,-.4168,5.4136;3.4255,-1.5676,6.0097;3.684,-1.9783,1.0286;8.1837,1.1577,2.6139;5.8739,.4971,3.153;9.2083,.4788,.4546;7.8763,-.8745,-1.1494;5.561,-1.5215,-.5993;2.6522,.6844,3.5973;2.4126,.328,6.0189;3.3164,-1.7294,7.0778;4.4677,-3.4181,5.6615;4.7111,-3.0433,3.2399; MeQHBPh2-H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 6 7 5 8 6 12 18 24 9 10 11 13 14 15 29 16 26 17 28 17 25 27 19 20 21 34 22 30 23 33 23 31 32 1.0784 1.38 1.3535 1.3751 1.6199 1.3364 1.4445 1.3011 1.6346 1.6293 1.2323 1.089 1.0917 1.0921 1.4029 1.4027 1.3924 1.0874 1.3934 1.0876 1.3925 1.0867 1.3918 1.0866 1.0857 1.4045 1.4004 1.3903 1.0881 1.3948 1.0867 1.3937 1.0867 1.3902 1.0867 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 29 29 16 26 26 17 28 28 17 25 25 16 27 27 19 20 20 21 34 34 22 30 30 23 33 33 23 31 31 22 32 32 131.6617 122.0774 106.2564 105.5237 129.6418 124.8341 110.1185 129.1617 120.7132 107.4962 110.605 108.1063 112.6833 108.3506 110.6472 108.3024 108.6381 107.6561 110.4066 110.5978 109.3801 109.3636 109.4047 121.1231 122.8523 115.9321 122.4915 118.3315 119.177 122.3816 118.6921 118.9259 120.0961 120.0139 119.8896 120.1787 119.9613 119.8598 118.9185 120.5358 120.5445 119.9147 124.1443 115.8895 122.5464 118.4171 119.0362 122.3853 118.849 118.7622 120.0813 120.0425 119.8762 120.2132 119.899 119.8873 118.8843 120.5323 120.5832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 29 29 12 12 26 26 13 13 28 28 14 14 25 25 7 7 20 20 7 7 19 19 18 18 34 34 18 18 30 30 19 19 33 33 20 20 31 31 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 15 29 15 29 16 26 16 26 17 28 17 28 17 25 17 25 16 27 16 27 15 27 15 27 21 34 21 34 22 30 22 30 23 33 23 33 23 31 23 31 22 32 22 32 21 32 21 32 -179.3042 0.463 -0.0897 179.6774 179.3764 0.3206 0.069 -178.9868 0.0831 -179.6985 -7.7822 114.8162 -124.9468 171.9445 -65.4571 54.7799 -0.0181 179.1304 -177.4656 -58.127 63.1056 3.5657 122.9043 -115.8631 -0.0416 -86.5887 89.7694 149.5776 -34.0643 30.6071 -153.0348 166.5372 -16.1843 -72.3015 104.9771 46.4657 -136.2558 176.2116 -3.717 -0.3867 179.6847 -176.1056 4.1429 0.4279 -179.3236 0.0807 179.8623 -179.9912 -0.2097 -0.1639 -179.9686 179.5871 -0.2177 0.2045 179.8139 -179.5773 0.0321 -0.1643 -179.7737 179.6406 0.0313 177.4232 -2.3592 -0.0733 -179.8557 -177.2999 3.3873 0.0782 -179.2346 0.0184 179.9512 179.7995 -0.2677 -0.0285 -179.7476 179.2849 -0.4342 0.0354 179.8848 -179.8975 -0.0481 -0.0306 -179.8799 179.6886 -0.1607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00602 0.00750 0.00996 0.01265 0.01475 0.01565 0.01705 0.01744 0.01748 0.01794 0.01833 0.02175 0.02218 0.02266 0.02455 0.02500 0.02555 0.02589 0.02614 0.02697 0.02964 0.03075 0.03198 0.03230 0.04576 0.05038 0.05164 0.05646 0.06021 0.06047 0.06510 0.10252 0.10738 0.10804 0.11349 0.11577 0.12042 0.12116 0.12127 0.12295 0.12792 0.13071 0.13250 0.13701 0.14246 0.15060 0.17129 0.17753 0.18116 0.18508 0.19091 0.19299 0.19335 0.19383 0.19483 0.19509 0.19924 0.21418 0.22243 0.24045 0.25564 0.26406 0.28476 0.29849 0.29979 0.33839 0.34003 0.34766 0.35193 0.35306 0.35448 0.35478 0.35503 0.35522 0.35635 0.35676 0.35717 0.35773 0.35874 0.37713 0.38983 0.41063 0.41550 0.41619 0.41826 0.42135 0.45170 0.47092 0.47149 0.47157 0.47417 0.50879 0.51012 0.54796 0.56480 Angle between quadratic step and forces= 76.31 degrees. 1 2 0.00015241 0.00000004 0.00000004 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 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 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 2.03783 2.60777 2.55780 2.59851 3.06118 2.52551 2.72977 2.45864 3.08902 3.07893 2.32864 2.05793 2.06303 2.06369 2.65110 2.65077 2.63126 2.05496 2.63311 2.05530 2.63141 2.05353 2.63016 2.05344 2.05161 2.65404 2.64643 2.62724 2.05625 2.63574 2.05354 2.63364 2.05354 2.62703 2.05358 2.05189 2.29793 2.13065 1.85452 1.84174 2.26268 2.17877 1.92193 2.25430 2.10684 1.87616 1.93042 1.88681 1.96669 1.89107 1.93116 1.89023 1.89609 1.87895 1.92696 1.93030 1.90904 1.90876 1.90947 2.11400 2.14418 2.02340 2.13788 2.06527 2.08003 2.13596 2.07157 2.07565 2.09607 2.09464 2.09247 2.09751 2.09372 2.09195 2.07552 2.10375 2.10390 2.09291 2.16673 2.02265 2.13884 2.06677 2.07757 2.13603 2.07431 2.07279 2.09581 2.09514 2.09223 2.09812 2.09263 2.09243 2.07492 2.10369 2.10457 -3.12945 0.00808 -0.00157 3.13596 3.13071 0.00560 0.00120 -3.12391 0.00145 -3.13633 -0.13582 2.00392 -2.18073 3.00100 -1.14244 0.95609 -0.00032 3.12641 -3.09736 -1.01451 1.10140 0.06223 2.14508 -2.02219 -0.00073 -1.51126 1.56677 2.61062 -0.59453 0.53419 -2.67096 2.90662 -0.28247 -1.26190 1.83220 0.81098 -2.37811 3.07547 -0.06487 -0.00675 3.13609 -3.07362 0.07231 0.00747 -3.12979 0.00141 3.13919 -3.14144 -0.00366 -0.00286 -3.14105 3.13439 -0.00380 0.00357 3.13834 -3.13421 0.00056 -0.00287 -3.13764 3.13532 0.00055 3.09662 -0.04118 -0.00128 -3.13907 -3.09447 0.05912 0.00137 -3.12823 0.00032 3.14074 3.13809 -0.00467 -0.00050 -3.13719 3.12911 -0.00758 0.00062 3.13958 -3.13980 -0.00084 -0.00053 -3.13950 3.13616 -0.00280 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00013 -0.00001 0.00011 0.00000 0.00000 0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 0.00001 -0.00010 0.00047 0.00047 0.00047 0.00061 0.00061 0.00060 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00013 -0.00001 0.00011 0.00000 0.00000 0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 0.00001 -0.00010 0.00047 0.00047 0.00047 0.00061 0.00061 0.00060 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 2.03783 2.60777 2.55780 2.59851 3.06118 2.52550 2.72978 2.45864 3.08902 3.07893 2.32864 2.05793 2.06302 2.06369 2.65110 2.65077 2.63126 2.05496 2.63311 2.05530 2.63141 2.05353 2.63016 2.05344 2.05161 2.65404 2.64643 2.62724 2.05625 2.63574 2.05354 2.63364 2.05354 2.62703 2.05358 2.05189 2.29793 2.13065 1.85452 1.84174 2.26268 2.17877 1.92193 2.25429 2.10684 1.87616 1.93042 1.88681 1.96670 1.89107 1.93116 1.89023 1.89609 1.87896 1.92694 1.93031 1.90905 1.90875 1.90947 2.11400 2.14417 2.02340 2.13788 2.06527 2.08003 2.13596 2.07157 2.07565 2.09607 2.09464 2.09247 2.09751 2.09372 2.09195 2.07552 2.10375 2.10390 2.09291 2.16673 2.02265 2.13884 2.06677 2.07757 2.13603 2.07431 2.07279 2.09581 2.09514 2.09223 2.09812 2.09263 2.09243 2.07492 2.10369 2.10457 -3.12946 0.00807 -0.00156 3.13597 3.13071 0.00572 0.00119 -3.12380 0.00145 -3.13633 -0.13579 2.00396 -2.18070 3.00103 -1.14240 0.95612 -0.00030 3.12631 -3.09689 -1.01403 1.10187 0.06284 2.14569 -2.02159 -0.00073 -1.51127 1.56676 2.61061 -0.59455 0.53418 -2.67097 2.90662 -0.28246 -1.26190 1.83220 0.81098 -2.37810 3.07547 -0.06488 -0.00675 3.13609 -3.07362 0.07231 0.00747 -3.12979 0.00141 3.13919 -3.14144 -0.00366 -0.00286 -3.14105 3.13439 -0.00380 0.00357 3.13835 -3.13421 0.00056 -0.00287 -3.13764 3.13532 0.00055 3.09663 -0.04117 -0.00128 -3.13907 -3.09448 0.05911 0.00136 -3.12823 0.00032 3.14074 3.13809 -0.00467 -0.00050 -3.13719 3.12911 -0.00758 0.00062 3.13958 -3.13980 -0.00084 -0.00053 -3.13949 3.13616 -0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000999 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.360242e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 3 4 4 5 7 7 7 8 8 8 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 2 3 4 6 7 5 8 6 12 18 24 9 10 11 13 14 15 29 16 26 17 28 17 25 27 19 20 21 34 22 30 23 33 23 31 32 1.0784 1.38 1.3535 1.3751 1.6199 1.3364 1.4445 1.3011 1.6346 1.6293 1.2323 1.089 1.0917 1.0921 1.4029 1.4027 1.3924 1.0874 1.3934 1.0876 1.3925 1.0867 1.3918 1.0866 1.0857 1.4045 1.4004 1.3903 1.0881 1.3948 1.0867 1.3937 1.0867 1.3902 1.0867 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 18 4 4 4 9 9 10 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 7 7 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 4 6 7 7 5 8 8 6 5 12 18 24 18 24 24 9 10 11 10 11 11 13 14 14 15 29 29 16 26 26 17 28 28 17 25 25 16 27 27 19 20 20 21 34 34 22 30 30 23 33 33 23 31 31 22 32 32 131.6617 122.0774 106.2564 105.5237 129.6418 124.8341 110.1185 129.1617 120.7132 107.4962 110.605 108.1063 112.6833 108.3506 110.6472 108.3024 108.6381 107.6561 110.4066 110.5978 109.3801 109.3636 109.4047 121.1231 122.8523 115.9321 122.4915 118.3315 119.177 122.3816 118.6921 118.9259 120.0961 120.0139 119.8896 120.1787 119.9613 119.8598 118.9185 120.5358 120.5445 119.9147 124.1443 115.8895 122.5464 118.4171 119.0362 122.3853 118.849 118.7622 120.0813 120.0425 119.8762 120.2132 119.899 119.8873 118.8843 120.5323 120.5832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 18 18 24 24 3 3 12 12 24 24 7 7 14 14 7 7 13 13 12 12 29 29 12 12 26 26 13 13 28 28 14 14 25 25 7 7 20 20 7 7 19 19 18 18 34 34 18 18 30 30 19 19 33 33 20 20 31 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 7 6 7 5 8 5 8 5 5 12 18 24 12 18 24 6 6 9 10 11 9 10 11 3 13 14 13 14 13 14 19 20 19 20 19 20 15 29 15 29 16 26 16 26 17 28 17 28 17 25 17 25 16 27 16 27 15 27 15 27 21 34 21 34 22 30 22 30 23 33 23 33 23 31 23 31 22 32 22 32 21 32 21 -179.3042 0.463 -0.0897 179.6774 179.3764 0.3206 0.069 -178.9868 0.0831 -179.6985 -7.7822 114.8162 -124.9468 171.9445 -65.4571 54.7799 -0.0181 179.1304 -177.4656 -58.127 63.1056 3.5657 122.9043 -115.8631 -0.0416 -86.5887 89.7694 149.5776 -34.0643 30.6071 -153.0348 166.5372 -16.1843 -72.3015 104.9771 46.4657 -136.2558 176.2116 -3.717 -0.3867 179.6847 -176.1056 4.1429 0.4279 -179.3236 0.0807 179.8623 -179.9912 -0.2097 -0.1639 -179.9686 179.5871 -0.2177 0.2045 179.8139 -179.5773 0.0321 -0.1643 -179.7737 179.6406 0.0313 177.4232 -2.3592 -0.0733 -179.8557 -177.2999 3.3873 0.0782 -179.2346 0.0184 179.9512 179.7995 -0.2677 -0.0285 -179.7476 179.2849 -0.4342 0.0354 179.8848 -179.8975 -0.0481 -0.0306 -179.8799 179.6886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.078375 0.000000 1.379970 2.246245 0.000000 1.353532 2.131956 2.186805 0.000000 2.205112 3.224187 2.200633 1.336440 0.000000 2.193365 3.257973 1.375070 2.127047 1.301058 0.000000 2.716755 3.161307 1.619908 3.779349 3.754651 2.656993 0.000000 2.527492 2.845950 3.606978 1.444535 2.417594 3.498849 5.163733 0.000000 3.356943 3.855876 4.197567 2.055937 2.460865 3.729361 5.811477 1.089009 0.000000 2.862951 2.920863 4.050571 2.092426 3.151709 4.122666 5.511810 1.091707 1.779545 0.000000 2.894300 2.981060 4.053337 2.095048 3.113922 4.094746 5.519373 1.092058 1.779651 1.782304 0.000000 3.053119 2.912802 2.634769 4.374632 4.793808 3.955775 1.634637 5.546220 6.405852 5.734819 5.702526 0.000000 3.646164 3.351518 3.433780 4.905680 5.415269 4.685635 2.647796 5.942296 6.839650 6.241346 5.841000 1.402903 0.000000 3.615488 3.209655 3.485536 4.941924 5.529805 4.817895 2.669724 5.959930 6.884720 5.889567 6.187990 1.402729 2.378429 0.000000 4.564263 3.977163 4.639659 5.823589 6.531865 5.937071 3.948660 6.655287 7.640142 6.826457 6.423542 2.450625 1.392403 2.765669 0.000000 4.539082 3.856477 4.678287 5.853995 6.627793 6.042908 3.963610 6.670580 7.680399 6.502975 6.742451 2.450040 2.763781 1.393383 2.398034 0.000000 4.956805 4.206504 5.165396 6.254153 7.077935 6.531889 4.477238 6.997904 8.036182 6.951964 6.856539 2.844352 2.412950 2.414227 1.392485 1.391822 0.000000 3.810286 4.276609 2.704507 4.724851 4.512961 3.365613 1.629301 6.100692 6.648420 6.289104 6.663609 2.684193 3.941417 3.091588 5.091515 4.461025 5.311664 0.000000 5.128551 5.508880 3.997905 6.093602 5.836819 4.623486 2.628594 7.481291 8.033274 7.676560 7.997536 3.336918 4.420195 3.651490 5.465710 4.860432 5.659439 1.404458 0.000000 3.978393 4.500894 3.080858 4.652602 4.392721 3.456647 2.679027 5.915614 6.360510 5.950352 6.663995 3.681024 5.035355 3.747458 6.104876 5.086082 6.134334 1.400429 2.377246 0.000000 6.239104 6.621164 5.147532 7.123599 6.803156 5.633887 3.932621 8.475913 8.970745 8.578859 9.091757 4.591009 5.725473 4.625740 6.669556 5.745735 6.686795 2.450771 1.390276 2.765279 0.000000 5.328791 5.805169 4.469487 5.930064 5.605124 4.717872 3.969174 7.122661 7.499173 7.065041 7.936995 4.851362 6.219365 4.704279 7.209631 5.941177 7.098780 2.449286 2.762053 1.394776 2.397199 0.000000 6.331634 6.755765 5.348246 7.062055 6.712528 5.681733 4.472261 8.326798 8.742489 8.317642 9.073073 5.235357 6.521023 5.089597 7.464796 6.242936 7.352476 2.844478 2.411950 2.414415 1.393665 1.390162 0.000000 3.501872 4.020640 2.323677 4.404079 4.166204 2.986933 1.232263 5.798209 6.355238 6.320743 6.042882 2.335727 2.817274 3.599644 4.197209 4.762437 5.011551 2.335892 2.881812 3.543084 4.235502 4.716610 5.004617 0.000000 5.255978 4.524828 5.475301 6.513216 7.333586 6.807628 4.821709 7.229630 8.242146 6.910863 7.355725 3.426600 3.850358 2.152817 3.385724 1.086635 2.150333 5.069439 5.412943 5.489243 6.094630 6.164327 6.449719 5.709245 0.000000 3.786841 3.524043 3.576332 5.005618 5.497995 4.781104 2.843919 6.037398 6.892285 5.861150 6.442115 2.148367 3.369376 1.087618 3.853156 2.142528 3.391778 2.719474 3.328302 3.031600 4.068375 3.828459 4.291635 3.928950 2.462146 0.000000 5.888134 5.048831 6.204055 7.143154 8.045529 7.566694 5.562748 7.759719 8.823935 7.649617 7.539070 3.930017 3.400070 3.401242 2.157287 2.156780 1.085668 6.363622 6.652868 7.147515 7.614939 8.056412 8.275646 6.073266 2.484589 4.289461 0.000000 5.295288 4.708519 5.416411 6.464814 7.178408 6.639220 4.799635 7.205065 8.175616 7.448536 6.827110 3.427292 2.152533 3.852286 1.086681 3.385855 2.151284 6.038704 6.361636 7.107536 7.592502 8.235514 8.458244 4.851577 4.287988 4.939793 2.485625 0.000000 3.830675 3.746440 3.476321 4.932158 5.279895 4.529705 2.800031 5.997578 6.802392 6.474482 5.822856 2.144445 1.087438 3.366821 2.144209 3.851169 3.392531 4.253834 4.712077 5.427541 6.081385 6.658669 6.945565 2.526285 4.937767 4.272312 4.291189 2.466125 0.000000 3.327233 3.917856 2.664438 3.808339 3.596826 2.900968 2.867604 4.982002 5.385282 4.969629 5.808055 3.867761 5.183490 3.939110 6.238839 5.242052 6.271243 2.147247 3.368813 1.086689 3.851766 2.141242 3.389560 3.840945 5.638164 3.257619 7.273297 7.228609 5.562281 0.000000 5.768225 6.251015 5.061711 6.197973 5.865070 5.163334 4.831814 7.256970 7.546386 7.097262 8.160326 5.703995 7.093398 5.452939 8.048926 6.636204 7.858074 3.425180 3.848696 2.153468 3.385495 1.086710 2.149196 5.642510 6.751866 4.496927 8.784323 9.092955 7.558660 2.459392 0.000000 7.356600 7.768737 6.402861 8.040792 7.664520 6.674041 5.557923 9.266184 9.643520 9.206698 10.052967 6.276500 7.556453 6.034962 8.448478 7.108912 8.258744 3.930289 3.398984 3.401946 2.158433 2.155813 1.085812 6.065419 7.207823 5.186748 9.135466 9.445107 8.001198 4.287396 2.484127 0.000000 7.219289 7.564140 6.107210 8.142411 7.811013 6.606249 4.779023 9.509825 10.016074 9.630140 10.088691 5.304630 6.306151 5.330504 7.167575 6.319570 7.181708 3.427739 2.150927 3.851910 1.086686 3.384839 2.152206 4.914318 6.635875 4.857885 8.047994 8.029714 6.632472 4.938427 4.287690 2.486601 0.000000 5.459480 5.775490 4.325892 6.501052 6.281944 5.034601 2.772869 7.900901 8.497527 8.177034 8.291640 3.241983 4.034340 3.756298 5.044262 4.823525 5.390269 2.147329 1.088119 3.366676 2.141346 3.850102 3.391523 2.660649 5.486307 3.727535 6.355093 5.829906 4.216348 4.273579 4.936775 4.289657 2.462475 0.000000 0.3940601 0.3334538 0.2064681 1 -769.743509393 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.00D-14 1.00D-09 XBig12= 1.13D+02 2.71D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.00D-14 1.00D-09 XBig12= 1.53D+01 6.20D-01. 102 vectors produced by pass 2 Test12= 3.00D-14 1.00D-09 XBig12= 3.68D-01 5.33D-02. 102 vectors produced by pass 3 Test12= 3.00D-14 1.00D-09 XBig12= 4.07D-03 6.26D-03. 102 vectors produced by pass 4 Test12= 3.00D-14 1.00D-09 XBig12= 4.21D-05 5.39D-04. 102 vectors produced by pass 5 Test12= 3.00D-14 1.00D-09 XBig12= 3.27D-07 4.96D-05. 102 vectors produced by pass 6 Test12= 3.00D-14 1.00D-09 XBig12= 2.45D-09 3.29D-06. 61 vectors produced by pass 7 Test12= 3.00D-14 1.00D-09 XBig12= 1.75D-11 2.94D-07. 4 vectors produced by pass 8 Test12= 3.00D-14 1.00D-09 XBig12= 1.28D-13 2.15D-08. 3 vectors produced by pass 9 Test12= 3.00D-14 1.00D-09 XBig12= 9.33D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 782 with 105 vectors. Isotropic polarizability for W= 0.000000 246.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.273771 -0.267123 -0.257170 -0.254468 -0.235485 0.069985 0.077094 0.079013 0.085436 0.091058 1.106767 1.110485 1.224044 1.357779 1.172167 0.114737 0.115045 0.106447 0.122456 0.099325 7.664949008294D+02 PT222990.300S 2021-03-10T13:27:30.000 -10.23146 -10.23098 -10.23062 -10.22651 -10.22609 -10.22569 -10.21893 -10.21839 -10.21438 -10.21338 -10.21298 -10.20044 -10.19597 -6.69809 -1.14038 -0.95519 -0.89401 -0.88854 -0.83370 -0.78544 -0.78327 -0.78091 -0.77808 -0.77079 -0.65671 -0.63552 -0.63352 -0.62727 -0.62263 -0.61540 -0.56872 -0.55032 -0.54290 -0.53202 -0.49764 -0.47636 -0.47362 -0.47229 -0.46714 -0.46468 -0.45822 -0.45184 -0.44355 -0.43830 -0.41502 -0.40431 -0.39641 -0.38983 -0.36766 -0.35715 -0.35301 -0.31637 -0.31226 -0.30429 -0.29872 -0.28490 -0.27377 -0.26712 -0.25717 -0.25447 -0.23549 0.06999 0.07709 0.07901 0.08544 0.09106 0.09596 0.09897 0.10315 0.10612 0.10858 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159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|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 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|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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|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 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|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 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|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 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|21 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|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10437 0.88462 0.21557 0.22857 0.19882 0.75364 0.48073 0.51450 0.48290 0.46460 0.13955 0.21428 0.35263 0.22809 0.06302 0.10086 0.04585 0.00994 0.01314 0.00824 0.01639 0.02659 0.27016 0.48192 0.04914 -0.05443 0.01360 0.00583 0.00650 1.10464 0.88451 0.21084 0.22843 0.17945 0.76801 0.49179 0.52450 0.44286 0.53643 0.12382 0.25156 0.34367 0.26357 0.16029 0.08333 0.04735 0.00927 0.01356 0.00962 0.02743 0.01836 1.09536 0.89598 0.25155 0.25711 0.28369 0.86441 0.58359 0.59496 0.64208 0.61107 0.27075 0.34138 0.49354 -0.31724 -0.12626 -0.08504 -0.06467 0.00495 0.01180 0.00656 0.01337 0.01579 1.09592 0.89545 0.28053 0.22225 0.23247 0.92866 0.62905 0.52626 0.53796 0.79810 0.30357 0.19481 0.38510 -0.29494 0.07089 0.01699 0.04111 0.00858 0.00974 0.00906 0.01133 0.02018 1.09580 0.89550 0.26811 0.25739 0.22249 0.91047 0.60568 0.58413 0.51949 0.80469 0.29586 0.31342 0.39563 0.06978 -0.00536 -0.06549 0.02660 0.00639 0.00647 0.00938 0.01474 0.00938 1.13180 0.85493 0.16337 0.16894 0.16781 0.59947 0.37694 0.38749 0.38345 0.06788 0.07668 0.17567 0.11450 0.09333 0.01994 -0.12236 -0.10905 0.02738 0.01754 0.02108 0.02105 0.02068 1.10432 0.88496 0.23149 0.18996 0.21830 0.73823 0.54548 0.47175 0.52250 0.47777 0.35638 0.17524 0.29818 0.05289 0.01326 -0.01471 0.01061 0.01296 0.00660 0.01730 0.01705 0.00669 0.27074 0.46919 0.04377 0.00150 0.01349 0.00358 0.00473 0.27206 0.48116 0.05250 -0.00438 0.00634 0.00835 0.00699 0.27204 0.48093 0.04914 -0.00524 0.00651 0.00333 0.01180 1.10461 0.88462 0.23808 0.16845 0.21298 0.76245 0.54667 0.41568 0.49185 0.50162 0.29504 0.30754 0.20963 -0.09601 0.04162 -0.06519 -0.51853 0.01370 0.01753 0.00939 0.00808 0.01070 1.10444 0.88468 0.22653 0.18606 0.22264 0.75525 0.51352 0.45485 0.50807 0.46782 0.18033 0.34469 0.26589 -0.20020 0.23943 0.07689 0.00297 0.01137 0.01899 0.00960 0.00929 0.01015 1.10444 0.88467 0.22772 0.18721 0.22094 0.75412 0.51435 0.45488 0.50625 0.46553 0.17851 0.33833 0.28735 0.01853 0.23324 -0.02683 -0.03980 0.01427 0.01542 0.00694 0.01112 0.01146 1.10441 0.88471 0.23153 0.18868 0.21750 0.75332 0.52165 0.45975 0.49969 0.45098 0.20104 0.32357 0.26751 0.08088 0.04622 0.00554 0.05304 0.01249 0.01702 0.00665 0.01129 0.01177 1.10442 0.88471 0.22996 0.18614 0.22146 0.75351 0.51846 0.45556 0.50625 0.44924 0.21352 0.34433 0.23545 -0.24248 0.02378 0.01985 0.05811 0.01188 0.01849 0.00976 0.00807 0.01110 1.10438 0.88475 0.22174 0.19194 0.22648 0.75040 0.50475 0.46698 0.51595 0.45237 0.26360 0.33007 0.20399 0.32060 0.06334 0.02897 -0.03850 0.01618 0.01428 0.01073 0.01010 0.00719 1.10460 0.88463 0.16515 0.21010 0.24472 0.76297 0.41004 0.48708 0.56056 0.50347 0.29860 0.21623 0.28818 0.00673 -0.15656 -0.48013 -0.02934 0.01135 0.01105 0.01909 0.00915 0.00875 1.10444 0.88469 0.18230 0.22060 0.23257 0.75558 0.44952 0.50479 0.52263 0.46230 0.35246 0.27189 0.16195 -0.18408 0.00629 0.07700 0.38163 0.01543 0.01116 0.01980 0.00535 0.00759 1.10443 0.88468 0.18488 0.21751 0.23362 0.75446 0.45260 0.50060 0.52303 0.46340 0.34190 0.29692 0.16578 0.15288 0.01895 -0.04932 -0.07716 0.01803 0.01175 0.01658 0.00637 0.00652 1.10441 0.88472 0.18416 0.21588 0.23777 0.75368 0.45362 0.49748 0.53076 0.44828 0.33960 0.26936 0.18129 0.12025 0.01898 0.05351 0.06388 0.01513 0.01274 0.01849 0.00671 0.00622 1.10442 0.88471 0.18319 0.21852 0.23585 0.75370 0.45116 0.50216 0.52747 0.44976 0.34938 0.24143 0.20046 -0.28580 0.04115 0.05828 -0.02735 0.01355 0.01238 0.01949 0.00610 0.00782 1.10438 0.88476 0.18929 0.22479 0.22619 0.75069 0.46391 0.51339 0.51087 0.44812 0.33751 0.20905 0.25110 0.30085 -0.00674 -0.02855 0.07907 0.01727 0.00645 0.01405 0.01087 0.00987 0.26073 0.52802 0.35126 0.21564 0.00225 0.00591 0.00310 0.27349 0.49892 0.04949 -0.05727 0.00715 0.00834 0.00878 0.27349 0.48685 0.05841 -0.00332 0.00646 0.00581 0.01233 0.27341 0.49923 0.05241 -0.02134 0.01301 0.00643 0.00510 0.27348 0.49893 0.04929 -0.04780 0.00602 0.00634 0.01189 0.27378 0.49246 0.05635 -0.04565 0.00757 0.00826 0.00830 0.27395 0.48937 0.05635 -0.02160 0.00686 0.01123 0.00658 0.27355 0.50030 0.05078 -0.05392 0.00781 0.00921 0.00729 0.27342 0.50014 0.05390 -0.02191 0.00602 0.00494 0.01363 0.27354 0.50011 0.05128 -0.04037 0.00699 0.01137 0.00595 0.27375 0.49498 0.05611 -0.06075 0.00751 0.00890 0.00767 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 C H C N N N B C H H H C C C C C C C C C C C C H H H H H H H H H H H -0.546878 0.227286 -0.723302 0.355284 0.076914 -0.240535 0.341500 -0.337231 0.192992 0.176983 0.181491 0.439488 -0.293255 -0.368671 -0.349259 -0.021582 -0.550302 0.463580 -0.445895 -0.228391 -0.416933 0.052178 -0.517191 -0.366915 0.211085 0.159970 0.171749 0.201849 0.198924 0.177262 0.204985 0.169854 0.191139 0.211826 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 C C N N N B C C C C C C C C C C C C C -0.319591 -0.723302 0.355284 0.076914 -0.240535 -0.025416 0.214235 0.439488 -0.094331 -0.208701 -0.147410 0.189503 -0.378553 0.463580 -0.234069 -0.051129 -0.225793 0.257162 -0.347337 -1.00000 250.601 -8.269 228.653 -18.722 -17.983 261.522 235.557 -2.336 229.907 -12.382 -1.026 243.120 -0.0005 -0.0003 0.0004 21.3073 27.7626 30.2410 36.3137 63.8061 64.7771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6902 63.7335 64.4867 69.0603 82.2394 94.5684 103.6255 178.4639 192.7337 226.1076 252.9232 264.2475 275.3595 316.7059 408.8241 421.7285 424.5838 488.4602 512.5624 595.3647 625.3729 634.5707 639.9800 651.1264 689.4128 726.0568 731.6258 736.9604 748.6391 761.7920 797.2113 806.7831 821.5561 850.9070 876.7766 889.0841 936.8325 948.2634 1004.1483 1009.3811 1014.3074 1015.4159 1021.7247 1022.1770 1033.5928 1050.3093 1054.5339 1060.6302 1067.0842 1073.2043 1088.6299 1103.7925 1113.1712 1149.4477 1157.4542 1172.4822 1175.8547 1178.6978 1194.5652 1214.1715 1230.3587 1273.3341 1307.5141 1314.0864 1317.0162 1355.4720 1368.2835 1370.7456 1448.0965 1466.9306 1469.6545 1471.1911 1487.9403 1518.0307 1522.9375 1530.8740 1564.2838 1632.5296 1634.6392 1653.9852 1658.1497 2330.8967 3056.4459 3128.1913 3149.2274 3152.5944 3153.0223 3158.9248 3165.9313 3169.7693 3172.4582 3172.7137 3177.4816 3188.8764 3190.6171 3279.2304 1.3018 3.8614 3.3950 4.5224 4.2982 3.8274 4.3370 3.3880 4.3851 4.4925 5.4490 5.0257 4.8741 5.9015 3.5569 2.8962 2.8582 3.6716 3.3927 5.3941 4.5567 5.4186 6.3957 4.2340 5.7191 1.3874 3.3298 1.7467 3.5284 3.0809 2.6655 2.7954 3.0124 1.5181 1.2632 1.2640 1.4474 1.3889 1.3434 1.5224 1.7055 1.3300 5.2071 5.3771 1.4347 2.3563 2.2301 2.2142 2.1368 1.7397 3.3591 1.5942 1.6277 1.3171 2.3261 1.1130 1.1183 2.1258 2.4809 1.1869 1.2227 9.5377 4.5738 4.4211 4.7985 1.4547 3.3281 1.6232 1.3748 2.1884 2.2012 2.5973 1.0394 1.3091 2.1571 2.0916 5.1327 5.4784 5.3824 5.7447 5.6152 1.0827 1.0343 1.1057 1.0840 1.0832 1.0861 1.0862 1.0904 1.1022 1.0944 1.0904 1.0938 1.0987 1.0986 1.0991 0.0009 0.0092 0.0083 0.0127 0.0171 0.0202 0.0274 0.0636 0.0960 0.1353 0.2054 0.2068 0.2177 0.3488 0.3503 0.3035 0.3036 0.5161 0.5252 1.1265 1.0500 1.2856 1.5434 1.0576 1.6015 0.4309 1.0502 0.5589 1.1651 1.0534 0.9981 1.0720 1.1980 0.6476 0.5721 0.5887 0.7484 0.7358 0.7981 0.9139 1.0338 0.8079 3.2027 3.3102 0.9031 1.5315 1.4611 1.4676 1.4336 1.1806 2.3455 1.1444 1.1884 1.0253 1.8361 0.9015 0.9110 1.7401 2.0858 1.0309 1.0906 9.1113 4.6070 4.4981 4.9039 1.5747 3.6711 1.7969 1.6986 2.7745 2.8011 3.3122 1.3559 1.7773 2.9477 2.8880 7.4000 8.6026 8.4736 9.2594 9.0962 3.4658 5.6927 6.3751 6.3340 6.3428 6.3617 6.3862 6.4395 6.5249 6.4898 6.4668 6.5067 6.5825 6.5892 6.9633 2.5561 2.1184 2.4995 5.4457 1.9744 0.1082 3.5709 0.1461 3.8538 0.6189 1.4265 3.1964 0.7625 1.1794 5.4581 0.0239 0.0526 4.6190 6.9692 5.0281 13.3848 1.0074 0.2131 2.1832 3.2203 84.6310 26.4757 49.3743 12.8114 27.6531 6.7624 5.8284 6.2619 24.5449 0.0945 0.0166 7.7586 6.0499 0.5166 21.0112 18.7768 2.2540 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