Gaussian 16 GINC-IRENE4676 PENASFRA f_biphenylene_prot AS64L-G16RevC.02 13-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 230.96430639999994 1 1 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHFFH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;/rC:.8949,.5922,-.0737;.9458,2.0036,-.0448;-.5585,2.0632,.0905;-.597,.6446,.0706;-1.6902,2.8174,.1962;-1.7713,-.03,.1683;-2.9144,2.1016,.2846;-1.6841,3.9002,.2122;-2.9649,.7236,.2712;-3.8426,2.6548,.3668;-3.9258,.2269,.3408;2.1309,2.6794,-.1443;2.215,3.7594,-.1273;3.2737,1.8555,-.2748;4.2484,2.3257,-.3525;3.1945,.4698,-.308;1.9714,-.2471,-.2112;4.1147,-.0972,-.4089;1.8399,-1.8518,-.3262;-1.7728,-1.4974,.1391;-2.5396,-2.1114,1.2567;-3.6023,-1.9129,1.1268;-2.3574,-3.1847,1.244;-2.1858,-1.6839,2.1924;-2.1917,-2.0292,-1.1882;-2.0926,-3.1136,-1.1731;-3.2255,-1.7423,-1.3774;-1.5368,-1.6063,-1.9474;.6866,-2.2708,.559;2.9855,-2.5173,.1638;-.7712,-1.7924,.2795; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_biphenylene_prot.log nprocshared=128 mem=30GB chk=f_biphenylene_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 f_biphenylene_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 31 22 23 24 26 27 28 1.4127 1.4997 1.3719 1.5115 1.3679 1.4193 1.3641 1.3578 1.4209 1.083 1.4153 1.4677 1.379 1.0837 1.0839 1.0834 1.4148 1.085 1.3884 1.421 1.0855 1.6142 1.513 1.4126 1.488 1.49 1.0535 1.0888 1.0887 1.0879 1.089 1.0894 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 31 25 31 31 22 23 24 23 24 24 26 27 28 27 28 28 89.9415 125.7989 144.2531 90.3056 121.5599 148.1312 89.2172 148.6939 122.0868 90.5329 148.2001 121.2665 116.1731 123.3193 120.5075 118.0416 119.7422 122.2058 122.3047 119.0442 118.6511 120.1216 120.5512 119.3271 123.9566 114.7572 121.2862 118.6776 122.5057 118.8168 123.4314 118.3737 118.1944 111.9419 123.4573 124.5269 107.2053 112.1839 106.544 113.4579 112.0148 106.0428 112.1421 105.9235 106.6251 109.7695 108.1672 108.4393 109.9773 110.3861 110.0554 108.5082 109.1164 108.2747 110.5492 109.9971 110.3377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 31 31 31 6 6 6 21 21 21 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 31 21 25 31 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 -0.3901 -179.9044 178.8808 -0.6335 0.4154 -179.9035 -178.5723 1.1087 0.8128 -176.1865 179.5647 2.5654 0.4122 -178.9581 179.6284 0.2581 179.9519 -0.0308 0.8718 -179.1109 -0.3883 179.8083 179.2255 -0.5778 179.213 -0.671 -0.0439 -179.9278 -178.7055 0.1463 0.9213 179.7731 0.2836 -179.7963 -179.829 0.0912 -0.6776 179.3578 -179.4994 0.536 129.5596 -102.2245 13.7125 -51.6381 76.5779 -167.4852 0.0737 -179.9613 -179.8467 0.1183 -179.6334 0.4018 0.3834 -179.5814 -0.1778 -179.9147 179.8574 0.1205 -0.4108 176.5503 179.3265 -3.7123 -35.301 -151.9284 148.0779 31.4505 68.7012 -171.2964 -51.9648 -59.4492 60.5533 179.8848 -175.3813 -55.3789 63.9527 175.3191 -64.1643 55.9571 -55.7711 64.7455 -175.1331 59.7358 -179.7476 -59.6262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 17 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00374 0.00619 0.00651 0.00983 0.01371 0.01541 0.01607 0.01706 0.01885 0.01969 0.01981 0.02037 0.02082 0.02129 0.02133 0.02167 0.02234 0.02280 0.02306 0.03215 0.03822 0.05127 0.05823 0.06037 0.06102 0.06147 0.06321 0.06719 0.15511 0.15737 0.15977 0.15991 0.15999 0.16000 0.16003 0.16008 0.16073 0.16178 0.16235 0.16375 0.17606 0.18092 0.21602 0.22125 0.22362 0.23229 0.23590 0.23959 0.24323 0.24986 0.25290 0.25793 0.27978 0.29331 0.30874 0.32384 0.33696 0.34394 0.34922 0.34962 0.34973 0.35050 0.35073 0.35195 0.35216 0.35338 0.35402 0.35559 0.35595 0.35622 0.35637 0.37453 0.38720 0.39603 0.40366 0.41118 0.42419 0.42873 0.43599 0.45439 0.47497 0.48496 0.50333 0.50840 0.51779 0.72444 -3.49799245e-08 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 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 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 2.66471 2.85602 2.60332 2.84434 2.58353 2.67840 2.57708 2.57314 2.67486 2.04531 2.66666 2.78057 2.60735 2.04671 2.04789 2.04633 2.67109 2.04722 2.61125 2.69051 2.04847 2.90186 2.55710 2.48810 2.82875 2.83071 1.93602 2.05561 2.05733 2.05527 2.05682 2.05551 2.05588 1.56739 2.14916 2.56663 1.57902 2.13409 2.57005 1.56696 2.57124 2.14494 1.56981 2.61238 2.10093 2.02359 2.15096 2.10863 2.06399 2.11818 2.10081 2.13156 2.08042 2.07120 2.10136 2.10070 2.08113 2.15059 2.02082 2.11177 2.07724 2.12816 2.07778 2.13698 2.07431 2.07189 1.99716 2.16413 2.12189 2.10461 2.16468 2.01390 1.97216 1.95233 1.85209 1.95926 1.86149 1.85677 1.90382 1.89116 1.89280 1.92168 1.92360 1.93006 1.89434 1.89770 1.88903 1.92791 1.92961 1.92428 -0.00093 -3.13720 3.13667 0.00039 0.00098 3.12775 -3.13445 -0.00768 0.00130 -3.13693 3.13554 -0.00270 0.00099 -3.12852 3.13427 0.00477 3.13924 -0.00167 0.00747 -3.13344 -0.00092 -3.13384 3.13290 -0.00002 3.12586 -0.01288 -0.00133 -3.14007 -3.12154 -0.00189 0.00287 3.12252 -0.00023 -3.13977 3.13859 -0.00096 -0.00438 3.13441 -3.12425 0.01454 2.14370 -1.90806 0.10979 -1.02030 1.21113 -3.05421 0.00310 -3.13572 -3.14053 0.00384 -3.14093 0.00126 0.00133 -3.13967 0.00045 3.14094 -3.14054 -0.00006 -0.00170 3.13662 3.14100 -0.00386 0.00240 -3.14073 -3.13560 0.00445 1.18852 -3.00260 -0.90683 -1.03928 1.05278 -3.13463 -3.06633 -0.97426 1.12151 3.04116 -1.14414 0.94627 -1.00372 1.09416 -3.09861 1.02617 3.12405 -1.06872 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00001 0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00006 -0.00008 -0.00001 -0.00005 0.00007 -0.00002 0.00006 -0.00005 0.00002 -0.00004 0.00002 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00005 0.00004 -0.00006 0.00002 0.00004 0.00005 -0.00003 -0.00010 0.00012 -0.00008 -0.00006 0.00001 0.00006 -0.00005 0.00003 0.00002 -0.00003 0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00005 0.00016 -0.00000 0.00011 -0.00005 -0.00052 0.00003 -0.00045 -0.00012 -0.00022 -0.00021 -0.00031 -0.00005 0.00033 -0.00023 0.00015 -0.00005 -0.00002 0.00016 0.00020 0.00005 0.00033 -0.00020 0.00008 -0.00039 -0.00044 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0.00038 -0.00008 -0.00018 -0.00008 -0.00004 -0.00012 -0.00008 0.00006 0.00009 0.00016 0.00019 0.00002 -0.00002 -0.00002 -0.00008 -0.00012 -0.00012 0.00002 -0.00001 -0.00002 -0.00005 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00003 0.00005 0.00003 0.00003 0.00001 0.00016 0.00009 0.00018 0.00012 -0.00018 -0.00024 -0.00020 -0.00016 -0.00022 -0.00018 -0.00013 -0.00019 -0.00015 -0.00044 -0.00041 -0.00042 -0.00043 -0.00041 -0.00041 -0.00046 -0.00043 -0.00044 2.66471 2.85603 2.60333 2.84435 2.58354 2.67840 2.57708 2.57315 2.67485 2.04531 2.66667 2.78055 2.60735 2.04671 2.04789 2.04633 2.67108 2.04722 2.61125 2.69051 2.04847 2.90184 2.55710 2.48812 2.82875 2.83073 1.93601 2.05562 2.05733 2.05526 2.05682 2.05550 2.05588 1.56739 2.14915 2.56663 1.57902 2.13409 2.57005 1.56696 2.57124 2.14493 1.56981 2.61238 2.10092 2.02361 2.15097 2.10861 2.06400 2.11818 2.10080 2.13156 2.08041 2.07122 2.10135 2.10070 2.08113 2.15060 2.02082 2.11176 2.07724 2.12816 2.07778 2.13698 2.07430 2.07191 1.99716 2.16423 2.12179 2.10469 2.16465 2.01385 1.97221 1.95231 1.85212 1.95922 1.86149 1.85677 1.90381 1.89114 1.89283 1.92165 1.92361 1.93009 1.89432 1.89772 1.88905 1.92792 1.92959 1.92425 -0.00091 -3.13708 3.13660 0.00043 0.00097 3.12726 -3.13433 -0.00805 0.00124 -3.13697 3.13532 -0.00289 0.00097 -3.12811 3.13408 0.00500 3.13921 -0.00168 0.00765 -3.13323 -0.00091 -3.13355 3.13264 0.00000 3.12542 -0.01328 -0.00128 -3.13997 -3.12106 -0.00151 0.00279 3.12234 -0.00030 -3.13981 3.13847 -0.00104 -0.00432 3.13450 -3.12409 0.01473 2.14372 -1.90808 0.10977 -1.02038 1.21101 -3.05433 0.00312 -3.13573 -3.14054 0.00379 -3.14096 0.00125 0.00132 -3.13965 0.00043 3.14094 -3.14053 -0.00003 -0.00165 3.13665 3.14103 -0.00385 0.00256 -3.14064 -3.13542 0.00457 1.18834 -3.00285 -0.90703 -1.03944 1.05257 -3.13481 -3.06646 -0.97445 1.12136 3.04073 -1.14455 0.94585 -1.00415 1.09375 -3.09903 1.02571 3.12362 -1.06916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001091 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.727336e-08 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 31 22 23 24 26 27 28 1.4101 1.5113 1.3776 1.5052 1.3671 1.4173 1.3637 1.3616 1.4155 1.0823 1.4111 1.4714 1.3797 1.0831 1.0837 1.0829 1.4135 1.0833 1.3818 1.4238 1.084 1.5356 1.3532 1.3166 1.4969 1.4979 1.0245 1.0878 1.0887 1.0876 1.0884 1.0877 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 31 25 31 31 22 23 24 23 24 24 26 27 28 27 28 28 89.8047 123.1376 147.0571 90.4714 122.2743 147.253 89.7801 147.3213 122.8959 89.9437 149.6784 120.3742 115.9431 123.241 120.8156 118.2579 121.3626 120.3676 122.1296 119.1992 118.6712 120.399 120.3611 119.2397 123.2198 115.7845 120.9957 119.0172 121.9347 119.0481 122.4397 118.8494 118.7108 114.4291 123.9955 121.5751 120.5854 124.0268 115.3878 112.9967 111.8603 106.1172 112.2573 106.6556 106.3849 109.0807 108.3556 108.4497 110.1043 110.2141 110.5841 108.5377 108.7301 108.2335 110.4611 110.5584 110.2531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 31 31 31 6 6 6 21 21 21 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 31 21 25 31 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 -0.053 -179.7485 179.7177 0.0222 0.0563 179.2067 -179.5906 -0.4402 0.0746 -179.733 179.6529 -0.1547 0.0565 -179.2508 179.5805 0.2732 179.8653 -0.0957 0.4283 -179.5327 -0.0527 -179.5556 179.5019 -0.001 179.0986 -0.7378 -0.0765 -179.9128 -178.8509 -0.1083 0.1644 178.9069 -0.0129 -179.8956 179.8277 -0.0549 -0.2507 179.5886 -179.0063 0.8331 122.825 -109.3237 6.2904 -58.4587 69.3926 -174.9933 0.1778 -179.6633 -179.9389 0.2199 -179.9621 0.0721 0.076 -179.8898 0.026 179.9624 -179.9398 -0.0034 -0.0974 179.7154 179.9661 -0.2211 0.1377 -179.9505 -179.6567 0.2551 68.0972 -172.0364 -51.9575 -59.5464 60.32 -179.6011 -175.6875 -55.8211 64.2578 174.2458 -65.5544 54.2175 -57.5091 62.6907 -177.5374 58.795 178.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 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 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 9 No pseudopotential on this center. 30 9 No pseudopotential on this center. 31 1 No pseudopotential on this center. 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.96430639999994 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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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 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H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 F 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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10452 0.88452 0.21806 0.24181 0.16753 0.76836 0.50628 0.53927 0.43334 0.42700 0.15793 0.14275 0.33956 -0.07029 -0.18375 0.07398 -0.00189 0.00495 0.01209 0.01146 0.03261 0.02001 1.10445 0.88454 0.22540 0.23574 0.17334 0.76432 0.51410 0.53041 0.44817 0.42314 0.10498 0.15290 0.35224 -0.17530 -0.15736 0.15163 -0.03044 0.00499 0.01281 0.00916 0.03261 0.01950 1.10450 0.88450 0.22766 0.23443 0.16826 0.76845 0.51953 0.52801 0.43625 0.42916 0.15781 0.12950 0.33989 0.10833 -0.05001 0.37550 -0.01971 0.00497 0.01362 0.00982 0.03247 0.01967 1.10444 0.88451 0.22514 0.23791 0.17275 0.76224 0.51515 0.53667 0.44620 0.41228 0.06843 0.19458 0.34058 -0.09658 -0.13761 0.26409 -0.00216 0.00517 0.01470 0.01005 0.02669 0.02062 1.10441 0.88467 0.23342 0.23771 0.16731 0.75538 0.53319 0.53015 0.43306 0.50238 0.15307 0.22939 0.34406 -0.10259 -0.05038 0.10958 0.03577 0.00383 0.00979 0.00489 0.02220 0.01763 1.10444 0.88463 0.24869 0.18466 0.19855 0.74905 0.55182 0.45519 0.49613 0.45059 0.26448 -0.01913 0.39032 0.00341 -0.18740 -0.04276 -0.05199 0.00608 0.01425 0.00910 0.03470 0.02374 1.10446 0.88470 0.23406 0.23612 0.16288 0.75967 0.53229 0.52972 0.42162 0.44841 0.23596 0.18453 0.34225 0.09134 0.06589 -0.02446 -0.00134 0.00382 0.00582 0.00955 0.01796 0.02098 0.26947 0.48965 0.00830 -0.02756 0.00410 0.01554 0.00548 1.10437 0.88471 0.22716 0.23792 0.17584 0.75171 0.51675 0.53106 0.44722 0.46138 0.20404 0.17383 0.37557 0.27767 0.04963 0.08233 0.03071 0.00399 0.00578 0.00960 0.01406 0.02218 0.27081 0.48571 -0.00398 -0.05702 0.01213 0.00704 0.00547 0.27045 0.48689 0.02835 -0.01054 0.01338 0.00622 0.00617 1.10445 0.88465 0.23542 0.23789 0.16211 0.75918 0.53642 0.53177 0.42115 0.49424 0.15714 0.24402 0.33260 0.06617 -0.05365 0.15457 0.03164 0.00382 0.01063 0.00475 0.02267 0.01744 0.26984 0.48942 0.00712 -0.03125 0.00419 0.01546 0.00530 1.10444 0.88471 0.23200 0.23782 0.16519 0.75785 0.52805 0.53182 0.42660 0.45053 0.22942 0.17116 0.35586 0.14313 0.04938 0.00707 0.00496 0.00375 0.00527 0.00873 0.01802 0.02123 0.27110 0.48680 0.00219 -0.05013 0.01263 0.00639 0.00554 1.10448 0.88469 0.23052 0.23895 0.16198 0.75999 0.52714 0.53369 0.41745 0.46605 0.24088 0.18443 0.34484 -0.36018 0.01106 -0.01189 0.01359 0.00381 0.00528 0.00944 0.01768 0.02219 1.10433 0.88480 0.22873 0.23966 0.17395 0.74321 0.52637 0.55044 0.45278 0.55061 0.23059 0.12914 0.39596 -0.15893 0.04714 0.32136 0.01344 0.00385 0.01105 0.00333 0.02089 0.01796 0.27115 0.48517 0.00736 -0.05679 0.01243 0.00677 0.00548 1.13272 0.85397 0.17409 0.22127 0.06811 0.64965 0.29635 0.39329 0.18761 0.30549 -0.00685 -0.02316 0.08149 0.00666 -0.00803 0.03197 0.00954 0.01365 0.04904 0.03257 0.10871 0.09966 1.09542 0.89592 0.27385 0.25564 0.25521 0.85723 0.62579 0.60396 0.60496 0.69284 0.44443 0.37281 0.38209 -0.32215 0.03794 -0.03759 -0.05392 0.00959 0.00543 0.00869 0.00906 0.00532 1.10439 0.88481 0.22043 0.22584 0.18974 0.74142 0.52492 0.53500 0.46761 0.53582 0.29555 0.32091 0.19828 0.08971 -0.02222 0.02345 -0.03746 0.01350 0.01258 0.00979 0.01329 0.00551 0.27066 0.46589 0.00802 -0.00039 0.01347 0.00510 0.00350 0.26970 0.46832 0.00271 0.00153 0.00450 0.01397 0.00344 0.26944 0.47002 -0.01335 -0.00171 0.00555 0.00571 0.01058 1.10440 0.88480 0.22577 0.22725 0.18249 0.74309 0.53463 0.53785 0.45468 0.52928 0.31522 0.31939 0.17860 0.11711 -0.01034 0.03628 -0.03099 0.01469 0.01248 0.00962 0.01273 0.00532 0.26988 0.46777 0.00515 0.00042 0.00464 0.01407 0.00322 0.27046 0.46550 -0.00412 -0.00645 0.01326 0.00525 0.00345 0.26944 0.47097 -0.00977 0.00934 0.00669 0.00566 0.00952 1.07783 0.91683 0.37418 0.40693 0.40130 1.07361 0.76240 0.81033 0.79813 0.88046 0.51349 0.59107 0.63129 -0.17452 -0.02692 0.02632 0.01544 0.00050 0.00053 0.00027 0.00093 0.00141 1.07784 0.91684 0.38158 0.40232 0.39609 1.07858 0.77842 0.80679 0.79223 0.87057 0.47896 0.54762 0.60820 -0.18139 0.01770 0.01149 0.02124 0.00062 0.00075 0.00036 0.00116 0.00182 0.26037 0.37797 -0.07424 -0.03118 0.02503 0.00895 0.00686 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 C C C C C C C H C H H C H C H C C H B N C H H H C H H H F F H 0.169875 0.218672 -0.422606 -0.005831 -0.158911 0.231443 -0.266237 0.235013 -0.587491 0.279835 0.199071 -0.359065 0.239929 -0.336981 0.265478 0.193929 -0.490643 0.268429 0.322207 -0.022535 -0.352869 0.233758 0.235830 0.253753 -0.404363 0.234861 0.252652 0.238155 -0.081820 -0.009775 0.426236 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 59 60 61 62 63 64 65 66 67 68 O O O O O V V V V V -0.475570 -0.444468 -0.431625 -0.401653 -0.348441 -0.071118 -0.057887 -0.006956 0.000402 0.007763 1.756597 1.086326 1.150808 1.192620 1.254489 1.337533 1.259535 0.243145 1.433256 0.255588 8.172904149717D+02 -7.0723 -2.2052 0.4068 7.4193 -61.5743 -71.6331 -98.4080 17.8298 -2.4422 -1.1368 15.6308 5.5721 -21.2029 17.8298 -2.4422 -1.1368 -48.1797 -13.0453 -4.4246 -41.5340 -8.5209 0.8377 -11.1001 -40.8287 0.3950 -1.0017 -2651.0925 -1847.9541 -247.8718 67.3482 48.4704 36.3264 -5.9005 85.8673 -1.8326 -715.5090 -575.8266 -397.1109 -10.0911 15.7086 -5.8615 0 -820.4381856 6.57E-9 1.248E-5 11.6211525,4.1426863,-15.7638388,13.2559939,-1.8157018,-0.8451619 C01 [X(C14H13B1F2N1)] -2.8157145 -0.9101913 0.1253207 -0.000002969 0.000004715 0.000003738 0.000000752 0.000007590 0.000011233 -0.000004020 -0.000003653 0.000018603 0.000000951 0.000006690 0.000014517 -0.000009198 -0.000008117 -0.000001151 -0.000009329 -0.000015478 -0.000015397 -0.000004505 -0.000002181 -0.000006550 -0.000010308 -0.000002068 0.000008519 -0.000001252 -0.000009684 -0.000015594 -0.000005661 -0.000007167 -0.000006391 -0.000002312 -0.000007869 -0.000012922 -0.000007053 0.000004647 0.000021493 -0.000005358 0.000006465 0.000027370 -0.000004070 0.000009316 0.000026802 -0.000004247 0.000013364 0.000031547 0.000004220 0.000002820 0.000017050 -0.000015190 -0.000005255 0.000012663 0.000001558 0.000012842 0.000022534 0.000013167 0.000036128 0.000005016 0.000012515 0.000008503 -0.000002913 0.000004636 -0.000007117 -0.000016559 -0.000004163 -0.000014016 -0.000021468 -0.000000899 -0.000010258 -0.000026374 -0.000007932 -0.000012061 -0.000016906 0.000001022 -0.000001249 -0.000020635 0.000017057 0.000002022 -0.000022700 0.000014016 -0.000003472 -0.000024275 0.000010785 0.000005700 -0.000014700 0.000023058 -0.000006390 -0.000003732 0.000000584 0.000000952 0.000008454 -0.000005851 -0.000005721 -0.000001270 230.96430639999994 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHFFH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;/rC:.928,.5646,-.0153;.958,1.9743,-.0283;-.5438,2.0195,.0626;-.58,.6027,.0774;-1.6679,2.7898,.1152;-1.7704,-.0549,.1465;-2.8959,2.0892,.185;-1.6468,3.8718,.1029;-2.9546,.7108,.1988;-3.822,2.6492,.2272;-3.9208,.2226,.2476;2.1267,2.6789,-.111;2.1674,3.7609,-.1242;3.3075,1.9051,-.1809;4.2636,2.4102,-.2473;3.2779,.5237,-.1678;2.0628,-.2135,-.0838;4.214,-.0201,-.2244;2.0527,-1.749,-.0772;-1.8348,-1.5249,.1393;-2.5332,-2.0856,1.3387;-3.5881,-1.8248,1.2901;-2.4144,-3.1677,1.3298;-2.0813,-1.6585,2.231;-2.3994,-2.0521,-1.1441;-2.3277,-3.1381,-1.1334;-3.4385,-1.7404,-1.2227;-1.8191,-1.6391,-1.9664;.8854,-2.4296,-.0037;3.1369,-2.4932,-.1417;-.865,-1.8522,.1844; Gaussian 16 GINC-IRENE4676 PENASFRA f_biphenylene_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.96430639999994 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,29,30,20/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.4/rA:31nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBN4CHHHCHHHFFH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;s20;/rC:.928,.5646,-.0153;.958,1.9743,-.0283;-.5438,2.0195,.0626;-.58,.6027,.0774;-1.6679,2.7898,.1152;-1.7704,-.0549,.1465;-2.8959,2.0892,.185;-1.6468,3.8718,.1029;-2.9546,.7108,.1988;-3.822,2.6492,.2272;-3.9208,.2226,.2476;2.1267,2.6789,-.111;2.1674,3.7609,-.1242;3.3075,1.9051,-.1809;4.2636,2.4102,-.2473;3.2779,.5237,-.1678;2.0628,-.2135,-.0838;4.214,-.0201,-.2244;2.0526,-1.749,-.0772;-1.8348,-1.5249,.1393;-2.5332,-2.0856,1.3387;-3.5881,-1.8248,1.2901;-2.4144,-3.1677,1.3298;-2.0813,-1.6585,2.231;-2.3994,-2.0521,-1.1441;-2.3277,-3.1381,-1.1334;-3.4385,-1.7404,-1.2227;-1.8191,-1.6391,-1.9664;.8854,-2.4296,-.0037;3.1369,-2.4932,-.1417;-.865,-1.8522,.1844; f_biphenylene_prot Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 20 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 31 22 23 24 26 27 28 1.4101 1.5113 1.3776 1.5052 1.3671 1.4173 1.3637 1.3616 1.4155 1.0823 1.4111 1.4714 1.3797 1.0831 1.0837 1.0829 1.4135 1.0833 1.3818 1.4238 1.084 1.5356 1.3532 1.3166 1.4969 1.4979 1.0245 1.0878 1.0887 1.0876 1.0884 1.0877 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 31 25 31 31 22 23 24 23 24 24 26 27 28 27 28 28 89.8047 123.1376 147.0571 90.4714 122.2743 147.253 89.7801 147.3213 122.8959 89.9437 149.6784 120.3742 115.9431 123.241 120.8156 118.2579 121.3626 120.3676 122.1296 119.1992 118.6712 120.399 120.3611 119.2397 123.2198 115.7845 120.9957 119.0172 121.9347 119.0481 122.4397 118.8494 118.7108 114.4291 123.9955 121.5751 120.5854 124.0268 115.3878 112.9967 111.8603 106.1172 112.2573 106.6556 106.3849 109.0807 108.3556 108.4497 110.1043 110.2141 110.5841 108.5377 108.7301 108.2335 110.4611 110.5584 110.2531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 31 31 31 6 6 6 21 21 21 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 31 21 25 31 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 -0.053 -179.7485 179.7177 0.0222 0.0563 179.2067 -179.5906 -0.4402 0.0746 -179.733 179.6529 -0.1547 0.0565 -179.2508 179.5805 0.2732 179.8653 -0.0957 0.4283 -179.5327 -0.0527 -179.5556 179.5019 -0.001 179.0986 -0.7378 -0.0765 -179.9128 -178.8509 -0.1083 0.1644 178.9069 -0.0129 -179.8956 179.8277 -0.0549 -0.2507 179.5886 -179.0063 0.8331 122.825 -109.3237 6.2904 -58.4587 69.3926 -174.9933 0.1778 -179.6633 -179.9389 0.2199 -179.9621 0.0721 0.076 -179.8898 0.026 179.9624 -179.9398 -0.0034 -0.0974 179.7154 179.9661 -0.2211 0.1377 -179.9505 -179.6567 0.2551 68.0972 -172.0364 -51.9575 -59.5464 60.32 -179.6011 -175.6875 -55.8211 64.2578 174.2458 -65.5544 54.2175 -57.5091 62.6907 -177.5374 58.795 178.9948 -61.2333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00300 0.00410 0.00488 0.00789 0.00891 0.00970 0.01228 0.01563 0.01726 0.01840 0.01943 0.02088 0.02207 0.02498 0.02571 0.02688 0.02785 0.02968 0.03310 0.03733 0.04136 0.04606 0.04709 0.04740 0.04861 0.05218 0.05618 0.07391 0.10735 0.11025 0.11854 0.11996 0.12235 0.12307 0.12681 0.12825 0.13246 0.13666 0.13867 0.15073 0.15978 0.17346 0.17522 0.17676 0.18036 0.18511 0.18562 0.19151 0.19194 0.19485 0.20088 0.20743 0.22409 0.25160 0.26614 0.29308 0.30532 0.30788 0.31699 0.31867 0.33294 0.34970 0.35119 0.35237 0.35410 0.35447 0.35620 0.35736 0.35869 0.36254 0.36460 0.36567 0.36593 0.36735 0.37054 0.39110 0.41122 0.42218 0.45196 0.46935 0.47860 0.48607 0.50715 0.51523 0.52704 0.72514 Angle between quadratic step and forces= 81.32 degrees. 1 2 0.00053753 0.00000024 0.00000019 0.00000001 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 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 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 2.66471 2.85602 2.60332 2.84434 2.58353 2.67840 2.57708 2.57314 2.67486 2.04531 2.66666 2.78057 2.60735 2.04671 2.04789 2.04633 2.67109 2.04722 2.61125 2.69051 2.04847 2.90186 2.55710 2.48810 2.82875 2.83071 1.93602 2.05561 2.05733 2.05527 2.05682 2.05551 2.05588 1.56739 2.14916 2.56663 1.57902 2.13409 2.57005 1.56696 2.57124 2.14494 1.56981 2.61238 2.10093 2.02359 2.15096 2.10863 2.06399 2.11818 2.10081 2.13156 2.08042 2.07120 2.10136 2.10070 2.08113 2.15059 2.02082 2.11177 2.07724 2.12816 2.07778 2.13698 2.07431 2.07189 1.99716 2.16413 2.12189 2.10461 2.16468 2.01390 1.97216 1.95233 1.85209 1.95926 1.86149 1.85677 1.90382 1.89116 1.89280 1.92168 1.92360 1.93006 1.89434 1.89770 1.88903 1.92791 1.92961 1.92428 -0.00093 -3.13720 3.13667 0.00039 0.00098 3.12775 -3.13445 -0.00768 0.00130 -3.13693 3.13554 -0.00270 0.00099 -3.12852 3.13427 0.00477 3.13924 -0.00167 0.00747 -3.13344 -0.00092 -3.13384 3.13290 -0.00002 3.12586 -0.01288 -0.00133 -3.14007 -3.12154 -0.00189 0.00287 3.12252 -0.00023 -3.13977 3.13859 -0.00096 -0.00438 3.13441 -3.12425 0.01454 2.14370 -1.90806 0.10979 -1.02030 1.21113 -3.05421 0.00310 -3.13572 -3.14053 0.00384 -3.14093 0.00126 0.00133 -3.13967 0.00045 3.14094 -3.14054 -0.00006 -0.00170 3.13662 3.14100 -0.00386 0.00240 -3.14073 -3.13560 0.00445 1.18852 -3.00260 -0.90683 -1.03928 1.05278 -3.13463 -3.06633 -0.97426 1.12151 3.04116 -1.14414 0.94627 -1.00372 1.09416 -3.09861 1.02617 3.12405 -1.06872 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00005 -0.00002 0.00002 -0.00002 0.00004 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00014 -0.00014 0.00008 0.00000 -0.00008 0.00012 -0.00007 0.00006 -0.00005 -0.00008 0.00001 0.00003 -0.00008 -0.00000 -0.00004 0.00001 0.00008 -0.00006 0.00002 0.00002 0.00006 -0.00000 -0.00003 -0.00001 0.00013 -0.00010 0.00003 0.00001 -0.00069 0.00015 -0.00055 -0.00002 -0.00002 -0.00019 -0.00019 0.00001 0.00063 -0.00020 0.00042 -0.00004 -0.00003 0.00021 0.00022 -0.00001 0.00040 -0.00041 0.00000 -0.00063 -0.00060 0.00011 0.00014 0.00070 0.00042 -0.00012 -0.00039 -0.00012 -0.00008 -0.00015 -0.00011 0.00011 0.00012 0.00037 0.00039 0.00033 0.00030 0.00032 0.00005 0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00017 0.00016 0.00017 0.00016 -0.00103 -0.00111 -0.00106 -0.00099 -0.00107 -0.00102 -0.00093 -0.00101 -0.00096 -0.00092 -0.00087 -0.00089 -0.00085 -0.00080 -0.00082 -0.00096 -0.00092 -0.00093 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00005 -0.00002 0.00002 -0.00002 0.00004 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00014 -0.00014 0.00008 0.00000 -0.00008 0.00012 -0.00007 0.00006 -0.00005 -0.00008 0.00001 0.00003 -0.00008 -0.00000 -0.00004 0.00001 0.00008 -0.00006 0.00002 0.00002 0.00006 -0.00000 -0.00003 -0.00001 0.00013 -0.00010 0.00003 0.00001 -0.00069 0.00015 -0.00055 -0.00002 -0.00002 -0.00019 -0.00019 0.00001 0.00063 -0.00020 0.00042 -0.00004 -0.00003 0.00021 0.00022 -0.00001 0.00040 -0.00041 0.00000 -0.00063 -0.00060 0.00011 0.00014 0.00070 0.00042 -0.00012 -0.00039 -0.00012 -0.00008 -0.00015 -0.00011 0.00011 0.00012 0.00037 0.00039 0.00033 0.00030 0.00032 0.00005 0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00017 0.00016 0.00017 0.00016 -0.00103 -0.00111 -0.00106 -0.00099 -0.00107 -0.00102 -0.00093 -0.00101 -0.00096 -0.00092 -0.00087 -0.00089 -0.00085 -0.00080 -0.00082 -0.00096 -0.00092 -0.00093 2.66472 2.85602 2.60332 2.84435 2.58353 2.67838 2.57708 2.57316 2.67485 2.04531 2.66666 2.78053 2.60736 2.04671 2.04789 2.04633 2.67109 2.04722 2.61125 2.69053 2.04846 2.90181 2.55709 2.48812 2.82874 2.83075 1.93600 2.05561 2.05733 2.05526 2.05681 2.05550 2.05588 1.56739 2.14915 2.56664 1.57901 2.13409 2.57006 1.56697 2.57125 2.14492 1.56982 2.61235 2.10095 2.02360 2.15097 2.10862 2.06398 2.11815 2.10084 2.13157 2.08040 2.07121 2.10135 2.10072 2.08111 2.15061 2.02083 2.11175 2.07723 2.12816 2.07779 2.13697 2.07431 2.07190 1.99717 2.16427 2.12174 2.10469 2.16468 2.01382 1.97229 1.95226 1.85216 1.95921 1.86141 1.85678 1.90385 1.89108 1.89280 1.92164 1.92361 1.93014 1.89428 1.89771 1.88905 1.92797 1.92961 1.92425 -0.00093 -3.13707 3.13657 0.00042 0.00099 3.12705 -3.13430 -0.00823 0.00128 -3.13695 3.13534 -0.00289 0.00099 -3.12789 3.13407 0.00519 3.13920 -0.00170 0.00768 -3.13322 -0.00093 -3.13343 3.13249 -0.00001 3.12523 -0.01348 -0.00122 -3.13993 -3.12084 -0.00147 0.00275 3.12213 -0.00035 -3.13985 3.13843 -0.00107 -0.00427 3.13453 -3.12387 0.01493 2.14403 -1.90775 0.11011 -1.02024 1.21116 -3.05417 0.00312 -3.13572 -3.14055 0.00380 -3.14094 0.00127 0.00133 -3.13965 0.00046 3.14094 -3.14052 -0.00004 -0.00170 3.13663 3.14100 -0.00385 0.00257 -3.14057 -3.13543 0.00461 1.18749 -3.00371 -0.90789 -1.04027 1.05171 -3.13565 -3.06726 -0.97528 1.12055 3.04025 -1.14501 0.94538 -1.00457 1.09336 -3.09943 1.02520 3.12313 -1.06966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.002493 0.000538 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.811870e-08 0.000000 1.410102 0.000000 2.070946 1.505159 0.000000 1.511341 2.063494 1.417348 0.000000 3.421544 2.753308 1.363730 2.442986 0.000000 2.773273 3.404718 2.411365 1.361649 2.846674 0.000000 4.121466 3.861455 2.356329 2.753996 1.415477 2.421873 0.000000 4.192978 3.225278 2.156241 3.438868 1.082330 3.928897 2.178220 0.000000 3.891187 4.117764 2.746489 2.380085 2.446352 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2.041921 2.939123 2.333010 2.388577 2.039425 2.351516 2.935200 2.362598 1.852735 4.066018 0.000000 0.5507321 0.3934991 0.2408552 1 -820.438185611 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.74D-14 1.04D-09 XBig12= 1.45D+02 6.02D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.74D-14 1.04D-09 XBig12= 1.34D+01 5.19D-01. 93 vectors produced by pass 2 Test12= 2.74D-14 1.04D-09 XBig12= 3.87D-01 9.12D-02. 93 vectors produced by pass 3 Test12= 2.74D-14 1.04D-09 XBig12= 3.30D-03 6.22D-03. 93 vectors produced by pass 4 Test12= 2.74D-14 1.04D-09 XBig12= 2.93D-05 5.74D-04. 93 vectors produced by pass 5 Test12= 2.74D-14 1.04D-09 XBig12= 1.98D-07 5.90D-05. 92 vectors produced by pass 6 Test12= 2.74D-14 1.04D-09 XBig12= 1.37D-09 4.56D-06. 45 vectors produced by pass 7 Test12= 2.74D-14 1.04D-09 XBig12= 7.96D-12 2.62D-07. 3 vectors produced by pass 8 Test12= 2.74D-14 1.04D-09 XBig12= 5.01D-14 1.70D-08. 3 vectors produced by pass 9 Test12= 2.74D-14 1.04D-09 XBig12= 3.18D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 701 with 96 vectors. Isotropic polarizability for W= 0.000000 207.47 Bohr**3. 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 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 20 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 30 F 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 31 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 F 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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10452 0.88452 0.21806 0.24181 0.16753 0.76836 0.50628 0.53927 0.43334 0.42700 0.15793 0.14275 0.33956 -0.07029 -0.18375 0.07398 -0.00189 0.00495 0.01209 0.01146 0.03261 0.02001 1.10445 0.88454 0.22540 0.23574 0.17334 0.76432 0.51410 0.53041 0.44817 0.42314 0.10498 0.15290 0.35224 -0.17530 -0.15736 0.15163 -0.03044 0.00499 0.01281 0.00916 0.03261 0.01950 1.10450 0.88450 0.22766 0.23443 0.16826 0.76845 0.51953 0.52801 0.43625 0.42916 0.15781 0.12950 0.33989 0.10833 -0.05001 0.37550 -0.01971 0.00497 0.01362 0.00982 0.03247 0.01967 1.10444 0.88451 0.22514 0.23791 0.17275 0.76224 0.51515 0.53667 0.44620 0.41228 0.06843 0.19458 0.34058 -0.09658 -0.13761 0.26409 -0.00216 0.00517 0.01470 0.01005 0.02669 0.02062 1.10441 0.88467 0.23342 0.23771 0.16731 0.75538 0.53319 0.53015 0.43306 0.50238 0.15307 0.22939 0.34406 -0.10259 -0.05038 0.10958 0.03577 0.00383 0.00979 0.00489 0.02220 0.01763 1.10444 0.88463 0.24869 0.18466 0.19855 0.74905 0.55182 0.45519 0.49613 0.45059 0.26448 -0.01913 0.39032 0.00341 -0.18740 -0.04276 -0.05199 0.00608 0.01425 0.00910 0.03470 0.02374 1.10446 0.88470 0.23406 0.23612 0.16288 0.75967 0.53229 0.52972 0.42162 0.44841 0.23596 0.18453 0.34225 0.09134 0.06589 -0.02446 -0.00134 0.00382 0.00582 0.00955 0.01796 0.02098 0.26947 0.48965 0.00830 -0.02756 0.00410 0.01554 0.00548 1.10437 0.88471 0.22716 0.23792 0.17584 0.75171 0.51675 0.53106 0.44722 0.46138 0.20404 0.17383 0.37557 0.27767 0.04963 0.08233 0.03071 0.00399 0.00578 0.00960 0.01406 0.02218 0.27081 0.48571 -0.00398 -0.05702 0.01213 0.00704 0.00547 0.27045 0.48689 0.02835 -0.01054 0.01338 0.00622 0.00617 1.10445 0.88465 0.23542 0.23789 0.16211 0.75918 0.53642 0.53177 0.42115 0.49424 0.15714 0.24402 0.33260 0.06617 -0.05365 0.15457 0.03164 0.00382 0.01063 0.00475 0.02267 0.01744 0.26984 0.48942 0.00712 -0.03125 0.00419 0.01546 0.00530 1.10444 0.88471 0.23200 0.23782 0.16519 0.75785 0.52805 0.53182 0.42660 0.45053 0.22942 0.17116 0.35586 0.14313 0.04938 0.00707 0.00496 0.00375 0.00527 0.00873 0.01802 0.02123 0.27110 0.48680 0.00219 -0.05013 0.01263 0.00639 0.00554 1.10448 0.88469 0.23052 0.23895 0.16198 0.75999 0.52714 0.53369 0.41745 0.46605 0.24088 0.18443 0.34484 -0.36018 0.01106 -0.01189 0.01359 0.00381 0.00528 0.00944 0.01768 0.02219 1.10433 0.88480 0.22873 0.23966 0.17395 0.74321 0.52637 0.55044 0.45278 0.55061 0.23059 0.12914 0.39596 -0.15893 0.04714 0.32136 0.01344 0.00385 0.01105 0.00333 0.02089 0.01796 0.27115 0.48517 0.00736 -0.05679 0.01243 0.00677 0.00548 1.13272 0.85397 0.17409 0.22127 0.06811 0.64965 0.29635 0.39329 0.18761 0.30549 -0.00685 -0.02316 0.08149 0.00666 -0.00803 0.03197 0.00954 0.01365 0.04904 0.03257 0.10871 0.09966 1.09542 0.89592 0.27385 0.25564 0.25521 0.85723 0.62579 0.60396 0.60496 0.69284 0.44443 0.37281 0.38209 -0.32215 0.03794 -0.03759 -0.05392 0.00959 0.00543 0.00869 0.00906 0.00532 1.10439 0.88481 0.22043 0.22584 0.18974 0.74142 0.52492 0.53500 0.46761 0.53582 0.29555 0.32091 0.19828 0.08971 -0.02222 0.02345 -0.03746 0.01350 0.01258 0.00979 0.01329 0.00551 0.27066 0.46589 0.00802 -0.00039 0.01347 0.00510 0.00350 0.26970 0.46832 0.00271 0.00153 0.00450 0.01397 0.00344 0.26944 0.47002 -0.01335 -0.00171 0.00555 0.00571 0.01058 1.10440 0.88480 0.22577 0.22725 0.18249 0.74309 0.53463 0.53785 0.45468 0.52928 0.31522 0.31939 0.17860 0.11711 -0.01034 0.03628 -0.03099 0.01469 0.01248 0.00962 0.01273 0.00532 0.26988 0.46777 0.00515 0.00042 0.00464 0.01407 0.00322 0.27046 0.46550 -0.00412 -0.00645 0.01326 0.00525 0.00345 0.26944 0.47097 -0.00977 0.00934 0.00669 0.00566 0.00952 1.07783 0.91683 0.37418 0.40693 0.40130 1.07361 0.76240 0.81033 0.79813 0.88046 0.51349 0.59107 0.63129 -0.17452 -0.02692 0.02632 0.01544 0.00050 0.00053 0.00027 0.00093 0.00141 1.07784 0.91684 0.38158 0.40232 0.39609 1.07858 0.77842 0.80679 0.79223 0.87057 0.47896 0.54762 0.60820 -0.18139 0.01770 0.01149 0.02124 0.00062 0.00075 0.00036 0.00116 0.00182 0.26037 0.37797 -0.07424 -0.03118 0.02503 0.00895 0.00686 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 C C C C C C C H C H H C H C H C C H B N C H H H C H H H F F H 0.169875 0.218672 -0.422606 -0.005832 -0.158911 0.231443 -0.266236 0.235013 -0.587491 0.279835 0.199071 -0.359065 0.239929 -0.336981 0.265478 0.193930 -0.490643 0.268429 0.322207 -0.022535 -0.352869 0.233758 0.235830 0.253753 -0.404363 0.234861 0.252652 0.238155 -0.081820 -0.009775 0.426236 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 29 30 C C C C C C C C C C C C B N C C F F 0.169875 0.218672 -0.422606 -0.005832 0.076102 0.231443 0.013599 -0.388420 -0.119136 -0.071503 0.462358 -0.490643 0.322207 0.403701 0.370472 0.321306 -0.081820 -0.009775 1.00000 289.824 2.451 221.602 -10.916 -0.418 110.978 258.202 -1.375 219.796 -8.250 -0.559 121.028 -30.0684 -0.0004 -0.0004 0.0004 13.3021 22.2708 46.9359 66.2850 90.9786 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.9748 65.7419 90.4395 110.5484 118.2856 124.2461 136.2191 156.3167 181.7951 250.1777 270.3981 291.4604 307.7312 329.8775 359.7797 362.6639 445.8787 449.7428 463.7726 487.8005 555.1509 566.9431 604.4291 625.7757 629.5146 660.4882 694.2502 740.5492 750.2910 780.6138 790.5570 811.4342 841.8621 884.7701 948.9947 950.1748 969.6636 1004.7507 1012.9707 1019.1440 1026.7384 1053.8708 1059.6332 1061.9127 1106.5531 1148.3528 1154.9641 1171.8201 1177.4244 1199.1053 1211.1770 1246.0229 1266.6391 1285.8350 1296.3507 1312.4110 1384.4137 1415.1230 1433.6981 1439.5474 1447.0884 1479.1502 1484.3703 1487.0578 1495.1589 1506.9079 1511.2185 1514.5333 1521.7856 1536.5901 1658.4502 1675.7644 1699.8677 1747.2988 3087.6693 3093.8348 3190.2411 3197.8794 3201.2016 3203.1452 3205.6937 3210.6998 3215.5963 3223.7580 3227.0590 3232.9478 3443.0016 4.4548 4.1178 5.1503 3.2838 7.6991 3.7259 3.5166 1.4493 3.6544 1.2085 4.4967 3.3247 3.3727 6.7505 4.7137 5.0781 4.6815 5.0148 4.2013 3.8099 3.4388 7.7415 6.4319 5.6047 5.0651 4.0351 6.5362 6.4486 2.8617 6.5521 1.6268 1.6753 3.4303 4.7756 1.5162 2.8082 1.3810 7.3166 1.4871 1.8538 1.3545 3.1987 2.7771 1.2513 2.1692 1.6876 2.7450 1.8399 1.9737 1.9527 1.4647 2.0770 1.7842 2.9814 2.7203 2.6128 5.6792 2.1828 1.9528 1.1354 1.1981 1.1820 1.0391 1.5166 1.0740 1.0535 1.7570 2.3811 1.4131 5.1644 8.8686 6.7613 7.8666 8.5352 1.0313 1.0314 1.1084 1.1085 1.0889 1.1088 1.1083 1.0881 1.0932 1.0934 1.0974 1.0973 1.0777 0.0048 0.0105 0.0248 0.0236 0.0635 0.0339 0.0384 0.0209 0.0712 0.0446 0.1937 0.1664 0.1882 0.4328 0.3595 0.3935 0.5484 0.5976 0.5324 0.5341 0.6244 1.4661 1.3844 1.2931 1.1826 1.0371 1.8561 2.0837 0.9492 2.3524 0.5990 0.6499 1.4324 2.2026 0.8045 1.4938 0.7650 4.3519 0.8990 1.1344 0.8413 2.0931 1.8372 0.8314 1.5649 1.3112 2.1574 1.4886 1.6121 1.6543 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