Gaussian 16 30-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 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 0 148.91670000000002 AuxInfo=1/0/N:7,15,13,14,11,12,1,3,22,6,5,4/E:(3,4)(5,6)/CRV:7.3,8.3,11.2/rA:27nC3HC3NN2NCHHHCCCCCHHHHHHBHHHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s12;s11;s11;s6;/rC:2.1664,.5704,-.1917;1.615,1.4123,.1925;3.1009,-.2472,.4014;2.0169,.1298,-1.4627;2.7797,-.8987,-1.7193;3.4155,-1.1113,-.6059;1.1299,.6571,-2.5005;1.3334,1.7182,-2.629;1.3398,.1174,-3.42;.0972,.4992,-2.1951;4.8313,-1.3128,2.2112;3.3359,.8533,2.861;5.0087,-1.5335,3.7241;3.6055,.4911,4.331;4.9466,-.2224,4.5101;5.9552,-2.0445,3.9171;4.2171,-2.2006,4.084;3.5714,1.3911,4.9502;2.8047,-.1644,4.692;5.1154,-.4245,5.571;5.7601,.4396,4.1855;3.7287,-.2674,1.8518;3.9987,1.6917,2.5749;2.3219,1.243,2.7227;5.7558,-.8571,1.8105;4.7411,-2.2712,1.6863;4.0796,-1.8759,-.5772; NProcShared=9 Mem=20GB OldChk=E:\Documents\Gaussian\TriazoleFLP\QHBcyclo\H+\QHBcyclo-H+.chk Chk=QHBcyclo-H+_p.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=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=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=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=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 QHBcyclo-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBcyclo-H+_p.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 5 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00205 0.00268 0.00511 0.00868 0.00984 0.01103 0.01162 0.01292 0.01739 0.02224 0.02422 0.02827 0.03009 0.03847 0.03913 0.03932 0.04139 0.04286 0.05333 0.05517 0.05608 0.05906 0.05984 0.06097 0.06825 0.06892 0.07100 0.07341 0.07805 0.08019 0.08254 0.10185 0.10518 0.10594 0.10865 0.12239 0.13598 0.14390 0.16204 0.16375 0.17158 0.18596 0.20052 0.20325 0.21935 0.24336 0.24671 0.25510 0.26804 0.27301 0.27366 0.28298 0.29275 0.31601 0.31709 0.32907 0.33110 0.33185 0.33292 0.33626 0.33925 0.33962 0.34063 0.34343 0.35411 0.35745 0.36097 0.38269 0.39884 0.42030 0.46871 0.49638 0.50356 0.60685 -3.39264955e-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 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 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 2.03568 2.60074 2.55746 2.57750 2.98708 2.46773 2.76587 2.45572 1.91425 2.05616 2.05308 2.05672 2.90928 2.95143 2.08956 2.07223 2.90687 2.94559 2.09027 2.06927 2.89062 2.06513 2.07103 2.89022 2.06523 2.07150 2.06578 2.07465 2.28903 2.13268 1.86148 1.78677 2.30989 2.18652 1.95651 2.23353 2.09313 1.81972 2.00030 2.22460 2.05828 1.89918 1.87869 1.89864 1.92769 1.93152 1.92689 1.98435 1.89363 1.93338 1.80425 2.00420 1.82914 1.98732 1.89720 1.94463 1.80064 1.99130 1.82704 1.95771 1.91876 1.90354 1.92309 1.89984 1.85799 1.95643 1.91984 1.90396 1.92317 1.90026 1.85731 1.95611 1.91082 1.91168 1.91244 1.91154 1.85871 2.09550 2.07905 2.10441 3.13829 -0.00022 -0.00088 -3.13939 -3.13964 -0.00481 -0.00020 3.13463 0.00178 3.13916 3.14058 -0.00522 -3.13192 -0.08835 0.01336 3.05693 0.00124 -3.13420 1.01635 3.10574 -1.08932 -2.13247 -0.04308 2.04504 -0.00191 -3.13972 -0.72907 -2.87523 1.37691 1.26770 -0.87846 -2.90950 -3.01670 1.12032 -0.91072 -2.78168 0.45938 1.45217 -1.58995 -0.52947 2.71159 0.73061 2.87675 -1.37536 -1.26568 0.88046 2.91153 3.01302 -1.12402 0.90705 2.77952 -0.46061 -1.45081 1.59224 0.52036 -2.71977 1.05281 -3.10453 -1.07248 -3.08665 -0.96081 1.07124 -1.05531 1.07053 3.10258 -1.05266 3.10561 1.07271 3.08626 0.96135 -1.07155 1.05545 -1.06947 -3.10237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 -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 -0.00001 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 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00006 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00004 0.00004 0.00001 -0.00004 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00005 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00008 -0.00002 -0.00004 0.00002 -0.00001 0.00006 0.00003 0.00005 0.00000 0.00002 0.00001 0.00004 -0.00005 -0.00002 -0.00024 -0.00015 -0.00016 -0.00007 0.00001 -0.00001 -0.00062 -0.00062 -0.00056 -0.00060 -0.00060 -0.00055 -0.00001 -0.00004 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00005 -0.00008 -0.00007 -0.00010 0.00011 0.00001 0.00015 0.00005 0.00015 0.00005 0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00005 -0.00003 -0.00002 -0.00004 -0.00009 0.00000 -0.00006 0.00002 -0.00003 0.00006 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00013 0.00011 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00007 -0.00001 0.00007 -0.00005 -0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00006 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00010 -0.00012 0.00002 0.00005 0.00006 0.00001 0.00002 -0.00003 -0.00028 0.00000 -0.00025 -0.00002 -0.00004 -0.00003 -0.00005 0.00013 0.00008 0.00014 0.00010 -0.00001 0.00021 0.00012 0.00014 0.00005 -0.00014 -0.00012 -0.00022 0.00002 0.00004 -0.00008 -0.00007 -0.00004 -0.00010 -0.00009 -0.00007 -0.00004 -0.00003 0.00000 0.00006 0.00011 0.00006 0.00011 0.00003 0.00008 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00006 -0.00007 -0.00004 -0.00002 -0.00005 -0.00002 -0.00006 -0.00006 -0.00010 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00008 0.00007 0.00008 0.00009 0.00008 0.00009 0.00008 0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00004 0.00000 0.00001 0.00008 0.00001 0.00008 0.00000 -0.00023 0.00000 -0.00023 -0.00001 0.00000 -0.00008 -0.00007 -0.00011 -0.00007 -0.00002 0.00002 -0.00001 0.00020 -0.00050 -0.00048 -0.00052 -0.00075 -0.00072 -0.00076 0.00001 0.00000 -0.00010 -0.00008 -0.00008 -0.00013 -0.00011 -0.00011 -0.00012 -0.00010 -0.00010 0.00017 0.00013 0.00021 0.00016 0.00018 0.00014 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00010 -0.00006 -0.00009 -0.00004 -0.00009 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 0.00007 0.00006 2.03568 2.60073 2.55746 2.57750 2.98707 2.46773 2.76588 2.45572 1.91425 2.05615 2.05308 2.05672 2.90928 2.95142 2.08956 2.07223 2.90688 2.94559 2.09027 2.06927 2.89062 2.06513 2.07104 2.89023 2.06523 2.07150 2.06578 2.07465 2.28901 2.13270 1.86148 1.78678 2.30984 2.18656 1.95651 2.23352 2.09314 1.81972 2.00029 2.22460 2.05828 1.89919 1.87870 1.89858 1.92771 1.93155 1.92688 1.98433 1.89361 1.93339 1.80424 2.00422 1.82915 1.98732 1.89721 1.94465 1.80066 1.99126 1.82704 1.95771 1.91876 1.90355 1.92308 1.89986 1.85799 1.95644 1.91984 1.90396 1.92316 1.90026 1.85731 1.95612 1.91082 1.91167 1.91243 1.91153 1.85871 2.09556 2.07900 2.10441 3.13830 -0.00014 -0.00087 -3.13931 -3.13964 -0.00504 -0.00020 3.13440 0.00176 3.13916 3.14050 -0.00529 -3.13203 -0.08841 0.01334 3.05695 0.00123 -3.13400 1.01585 3.10527 -1.08984 -2.13322 -0.04381 2.04427 -0.00189 -3.13972 -0.72917 -2.87531 1.37683 1.26757 -0.87857 -2.90961 -3.01682 1.12022 -0.91082 -2.78151 0.45951 1.45238 -1.58979 -0.52929 2.71172 0.73057 2.87671 -1.37540 -1.26575 0.88039 2.91146 3.01293 -1.12411 0.90696 2.77942 -0.46067 -1.45090 1.59221 0.52027 -2.71981 1.05282 -3.10452 -1.07246 -3.08666 -0.96081 1.07124 -1.05531 1.07053 3.10259 -1.05259 3.10567 1.07277 3.08633 0.96141 -1.07149 1.05552 -1.06940 -3.10230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001496 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.067384e-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 1 1 1 3 3 4 4 5 6 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 2 3 4 6 22 5 7 6 27 8 9 10 13 22 25 26 14 22 23 24 15 16 17 15 18 19 20 21 1.0772 1.3763 1.3533 1.364 1.5807 1.3059 1.4636 1.2995 1.013 1.0881 1.0864 1.0884 1.5395 1.5618 1.1057 1.0966 1.5382 1.5587 1.1061 1.095 1.5297 1.0928 1.0959 1.5294 1.0929 1.0962 1.0932 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 4 4 4 8 8 9 13 13 13 22 22 25 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 3 4 4 6 22 22 5 7 7 6 5 27 27 8 9 10 9 10 10 22 25 26 25 26 26 22 23 24 23 24 24 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 131.1516 122.1934 106.6549 102.3745 132.3471 125.2782 112.0995 127.972 119.9273 104.2623 114.6087 127.46 117.9309 108.8151 107.6411 108.7841 110.4488 110.6678 110.4026 113.695 108.4971 110.7746 103.3758 114.832 104.8019 113.8648 108.7018 111.4192 103.1691 114.0932 104.6816 112.1688 109.9371 109.0651 110.1847 108.853 106.4551 112.095 109.9987 109.089 110.1894 108.8772 106.4162 112.0766 109.4819 109.5311 109.5749 109.5229 106.4961 120.0635 119.1206 120.574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 22 22 1 1 6 6 1 7 1 1 1 5 5 5 4 4 22 22 22 25 25 25 26 26 26 13 13 25 25 26 26 22 22 22 23 23 23 24 24 24 14 14 23 23 24 24 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 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 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 27 5 27 11 12 11 12 6 6 8 9 10 8 9 10 3 27 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 179.811 -0.0125 -0.0503 -179.8739 -179.888 -0.2756 -0.0114 179.6011 0.1017 179.8609 179.942 -0.2988 -179.4456 -5.0619 0.7656 175.1493 0.0711 -179.5763 58.2326 177.9458 -62.4136 -122.1817 -2.4685 117.172 -0.1092 -179.8929 -41.7728 -164.7386 78.8913 72.6341 -50.3318 -166.7018 -172.8442 64.1899 -52.1802 -159.3783 26.3206 83.2035 -91.0976 -30.3364 155.3625 41.861 164.8259 -78.8022 -72.5182 50.4467 166.8186 172.6332 -64.4018 51.9701 159.2548 -26.3909 -83.1253 91.2289 29.8145 -155.8313 60.3217 -177.8765 -61.4485 -176.8523 -55.0504 61.3776 -60.465 61.3368 177.7649 -60.3131 177.9383 61.4617 176.8298 55.0812 -61.3954 60.4727 -61.2759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on 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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 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10444 0.88455 0.21372 0.22179 0.20231 0.76452 0.50281 0.51074 0.47147 0.48586 0.25716 0.26325 0.10292 0.10021 0.03415 0.02946 0.06651 0.02280 0.01313 0.01675 0.00873 0.01148 0.26546 0.46868 -0.00934 -0.08015 0.00817 0.01238 0.00553 1.10455 0.88450 0.20292 0.18956 0.23398 0.76724 0.49161 0.46253 0.54085 0.52146 0.25043 0.21815 0.14222 0.37402 -0.06923 -0.09013 0.12894 0.01325 0.01573 0.02366 0.01313 0.00804 1.09541 0.89596 0.26380 0.25563 0.26732 0.87478 0.60819 0.59215 0.61221 0.60728 0.39330 0.34631 0.33295 -0.25631 -0.06404 -0.05682 -0.09151 0.01302 0.01095 0.01073 0.01057 0.00954 1.09593 0.89537 0.21637 0.23735 0.28037 0.93856 0.51493 0.55344 0.62943 0.82499 0.23969 0.24347 0.25534 -0.25510 0.02493 0.03689 0.07318 0.01525 0.01353 0.01100 0.01207 0.00950 1.09535 0.89586 0.26997 0.27529 0.25048 0.86842 0.62069 0.62933 0.58133 0.62186 0.41242 0.41199 0.24829 -0.23481 0.03553 0.06789 0.05423 0.01382 0.01179 0.01012 0.00381 0.00760 1.10436 0.88488 0.20894 0.22947 0.19995 0.74313 0.50945 0.54719 0.49080 0.51343 0.24671 0.31350 0.22209 0.09790 0.00127 0.00247 -0.00942 0.00802 0.01574 0.01103 0.01406 0.00613 0.26876 0.46715 0.01528 -0.00422 0.00434 0.01362 0.00435 0.26795 0.46476 0.00814 -0.00042 0.00416 0.00701 0.01118 0.26870 0.46643 0.01319 -0.00580 0.01311 0.00491 0.00425 1.10424 0.88496 0.21980 0.21672 0.20866 0.72405 0.52495 0.51459 0.50447 0.50674 0.38762 0.34377 0.30835 0.05657 -0.07932 0.01087 0.02309 0.00959 0.00932 0.01305 0.00438 0.00768 1.10424 0.88495 0.21086 0.22047 0.21437 0.72450 0.50238 0.52573 0.51917 0.50031 0.37437 0.36588 0.27470 0.05301 0.01206 -0.05727 -0.04046 0.01235 0.00750 0.01064 0.00389 0.00971 1.10433 0.88508 0.22107 0.21334 0.20035 0.73211 0.51975 0.51301 0.49776 0.48867 0.37311 0.26664 0.19834 0.14715 0.06868 -0.04667 -0.02774 0.01660 0.00841 0.01238 0.00621 0.01574 1.10433 0.88508 0.21241 0.21889 0.20375 0.73166 0.51233 0.51823 0.50011 0.48913 0.26251 0.33739 0.24146 0.12943 -0.04800 0.08123 -0.02925 0.01292 0.00942 0.01502 0.00910 0.01288 1.10431 0.88507 0.21033 0.20921 0.21783 0.73063 0.50837 0.50956 0.51571 0.49709 0.25965 0.24219 0.35236 0.03583 -0.06272 -0.04071 0.05481 0.01526 0.00610 0.00961 0.01036 0.01705 0.27383 0.48123 0.03263 -0.01414 0.01076 0.00641 0.00468 0.27324 0.48182 0.03909 0.00275 0.00896 0.00721 0.00518 0.27385 0.48136 0.03353 -0.01253 0.00455 0.01007 0.00722 0.27319 0.48234 0.04010 -0.00210 0.00871 0.00744 0.00517 0.27300 0.48135 0.03237 -0.02150 0.00473 0.00482 0.01239 0.27267 0.48199 0.04844 0.01207 0.00883 0.00726 0.00506 1.13280 0.85377 0.11582 0.16076 0.18010 0.66575 0.25552 0.33403 0.39026 0.25716 0.01516 0.01140 0.00124 0.08775 -0.01856 -0.00275 -0.03432 0.03324 0.02195 0.02187 0.02064 0.01855 0.26209 0.47852 0.01594 -0.01553 0.00784 0.01058 0.00551 0.26976 0.47969 0.05889 0.00685 0.01187 0.00692 0.00493 0.26237 0.47543 0.00757 0.00103 0.01168 0.00682 0.00524 0.26974 0.48386 0.06009 0.02144 0.00600 0.01173 0.00607 0.26074 0.37401 -0.10523 -0.01618 0.01564 0.01734 0.00487 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 C H C N N N C H H H C C C C C H H H H H H B H H H H H -0.288719 0.329273 -0.427421 0.268600 0.133493 -0.151257 -0.361100 0.230728 0.237230 0.235220 -0.504152 -0.433375 -0.414301 -0.410034 -0.287912 0.204605 0.181746 0.201961 0.185143 0.212848 0.163672 0.477871 0.235060 0.161077 0.229847 0.141069 0.448825 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 40 41 42 43 44 45 46 47 48 49 O O O O O V V V V V -0.470533 -0.467802 -0.446980 -0.434663 -0.421031 -0.079154 -0.051211 -0.009174 0.004406 0.012273 1.186628 1.328110 1.150982 1.378894 1.321904 1.666331 1.564781 0.208786 0.236310 0.196094 5.005713991776D+02 12.8698 -0.0516 -1.2570 12.9312 -23.6240 -62.4990 -51.6006 -7.9339 7.4324 -3.1224 22.2839 -16.5911 -5.6927 -7.9339 7.4324 -3.1224 -521.0813 42.6200 -250.9021 -210.7822 -29.7663 -42.4051 -189.5760 23.2329 -88.8797 -3.6492 -4730.5988 -411.8936 -3011.1113 81.4773 -1181.0830 265.2435 105.2550 -1251.6769 66.3463 -893.8775 -1287.0984 -600.2138 28.8789 -467.7467 101.1621 Gaussian 16 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 0 148.91670000000002 AuxInfo=1/0/N:7,15,13,14,11,12,1,3,22,6,5,4/E:(3,4)(5,6)/CRV:7.3,8.3,11.2/rA:27nC3HC3NN2NCHHHCCCCCHHHHHHBHHHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s12;s11;s11;s6;/rC:2.1642,.5691,-.1916;1.5993,1.3996,.1977;3.1164,-.2329,.395;2.0126,.126,-1.4614;2.791,-.8892,-1.7237;3.4378,-1.0916,-.6149;1.1114,.6409,-2.4933;1.3349,1.6924,-2.6615;1.2853,.0664,-3.3989;.0843,.5157,-2.1559;4.8417,-1.3042,2.2081;3.3569,.8687,2.8557;4.9944,-1.541,3.7216;3.6037,.493,4.3268;4.9339,-.2369,4.5188;5.9325,-2.0636,3.9242;4.1903,-2.2026,4.0633;3.5714,1.389,4.9518;2.7902,-.1553,4.6725;5.0842,-.4511,5.5802;5.7596,.4188,4.2131;3.746,-.2521,1.8447;4.0342,1.6998,2.5835;2.3495,1.2724,2.7096;5.7733,-.8446,1.8291;4.761,-2.2571,1.6715;4.1124,-1.8469,-.5901; QHBcyclo-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 1 1 1 3 3 4 4 5 6 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 2 3 4 6 22 5 7 6 27 8 9 10 13 22 25 26 14 22 23 24 15 16 17 15 18 19 20 21 1.0772 1.3763 1.3533 1.364 1.5807 1.3059 1.4636 1.2995 1.013 1.0881 1.0864 1.0884 1.5395 1.5618 1.1057 1.0966 1.5382 1.5587 1.1061 1.095 1.5297 1.0928 1.0959 1.5294 1.0929 1.0962 1.0932 1.0979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 5 4 4 4 8 8 9 13 13 13 22 22 25 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 3 4 4 6 22 22 5 7 7 6 5 27 27 8 9 10 9 10 10 22 25 26 25 26 26 22 23 24 23 24 24 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 131.1516 122.1934 106.6549 102.3745 132.3471 125.2782 112.0995 127.972 119.9273 104.2623 114.6087 127.46 117.9309 108.8151 107.6411 108.7841 110.4488 110.6678 110.4026 113.695 108.4971 110.7746 103.3758 114.832 104.8019 113.8648 108.7018 111.4192 103.1691 114.0932 104.6816 112.1688 109.9371 109.0651 110.1847 108.853 106.4551 112.095 109.9987 109.089 110.1894 108.8772 106.4162 112.0766 109.4819 109.5311 109.5749 109.5229 106.4961 120.0635 119.1206 120.574 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 22 22 1 1 6 6 1 7 1 1 1 5 5 5 4 4 22 22 22 25 25 25 26 26 26 13 13 25 25 26 26 22 22 22 23 23 23 24 24 24 14 14 23 23 24 24 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 19 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 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 27 5 27 11 12 11 12 6 6 8 9 10 8 9 10 3 27 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 21 179.811 -0.0125 -0.0503 -179.8739 -179.888 -0.2756 -0.0114 179.6011 0.1017 179.8609 179.942 -0.2988 -179.4456 -5.0619 0.7656 175.1493 0.0711 -179.5763 58.2326 177.9458 -62.4136 -122.1817 -2.4685 117.172 -0.1092 -179.8929 -41.7728 -164.7386 78.8913 72.6341 -50.3318 -166.7018 -172.8442 64.1899 -52.1802 -159.3783 26.3206 83.2035 -91.0976 -30.3364 155.3625 41.861 164.8259 -78.8022 -72.5182 50.4467 166.8186 172.6332 -64.4018 51.9701 159.2548 -26.3909 -83.1253 91.2289 29.8145 -155.8313 60.3217 -177.8765 -61.4485 -176.8523 -55.0504 61.3776 -60.465 61.3368 177.7649 -60.3131 177.9383 61.4617 176.8298 55.0812 -61.3954 60.4727 -61.2759 -177.7525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00184 0.00227 0.00329 0.00499 0.00800 0.01037 0.01116 0.01220 0.01385 0.01878 0.02195 0.02484 0.02833 0.03024 0.03875 0.03895 0.03919 0.04203 0.04314 0.05276 0.05470 0.05740 0.05927 0.06039 0.06208 0.06739 0.06886 0.07034 0.07312 0.07835 0.08019 0.08234 0.10428 0.10473 0.10732 0.11172 0.12405 0.13637 0.14798 0.16413 0.16534 0.17188 0.18692 0.20148 0.20440 0.22027 0.24368 0.25080 0.25557 0.27109 0.27430 0.27685 0.28375 0.29374 0.31502 0.31738 0.32809 0.32897 0.33037 0.33189 0.33609 0.33879 0.33959 0.34004 0.34258 0.35309 0.35708 0.36082 0.38099 0.39953 0.42185 0.46835 0.49672 0.50406 0.60662 Angle between quadratic step and forces= 64.34 degrees. 1 2 0.00036322 0.00000022 0.00000022 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 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 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 2.03568 2.60074 2.55746 2.57750 2.98708 2.46773 2.76587 2.45572 1.91425 2.05616 2.05308 2.05672 2.90928 2.95143 2.08956 2.07223 2.90687 2.94559 2.09027 2.06927 2.89062 2.06513 2.07103 2.89022 2.06523 2.07150 2.06578 2.07465 2.28903 2.13268 1.86148 1.78677 2.30989 2.18652 1.95651 2.23353 2.09313 1.81972 2.00030 2.22460 2.05828 1.89918 1.87869 1.89864 1.92769 1.93152 1.92689 1.98435 1.89363 1.93338 1.80425 2.00420 1.82914 1.98732 1.89720 1.94463 1.80064 1.99130 1.82704 1.95771 1.91876 1.90354 1.92309 1.89984 1.85799 1.95643 1.91984 1.90396 1.92317 1.90026 1.85731 1.95611 1.91082 1.91168 1.91244 1.91154 1.85871 2.09550 2.07905 2.10441 3.13829 -0.00022 -0.00088 -3.13939 -3.13964 -0.00481 -0.00020 3.13463 0.00178 3.13916 3.14058 -0.00522 -3.13192 -0.08835 0.01336 3.05693 0.00124 -3.13420 1.01635 3.10574 -1.08932 -2.13247 -0.04308 2.04504 -0.00191 -3.13972 -0.72907 -2.87523 1.37691 1.26770 -0.87846 -2.90950 -3.01670 1.12032 -0.91072 -2.78168 0.45938 1.45217 -1.58995 -0.52947 2.71159 0.73061 2.87675 -1.37536 -1.26568 0.88046 2.91153 3.01302 -1.12402 0.90705 2.77952 -0.46061 -1.45081 1.59224 0.52036 -2.71977 1.05281 -3.10453 -1.07248 -3.08665 -0.96081 1.07124 -1.05531 1.07053 3.10258 -1.05266 3.10561 1.07271 3.08626 0.96135 -1.07155 1.05545 -1.06947 -3.10237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00025 -0.00001 -0.00003 0.00001 -0.00001 0.00012 0.00012 0.00010 0.00009 -0.00002 0.00022 -0.00124 -0.00125 -0.00123 -0.00152 -0.00153 -0.00151 0.00002 0.00003 0.00001 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 -0.00005 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 0.00006 0.00006 0.00008 0.00008 0.00007 0.00007 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 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 -0.00004 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00028 0.00001 -0.00025 -0.00001 -0.00003 0.00001 -0.00001 0.00012 0.00012 0.00010 0.00009 -0.00002 0.00022 -0.00124 -0.00125 -0.00123 -0.00152 -0.00153 -0.00151 0.00002 0.00003 0.00001 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 -0.00005 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 0.00006 0.00006 0.00008 0.00008 0.00007 0.00007 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 2.03568 2.60074 2.55746 2.57750 2.98707 2.46773 2.76588 2.45571 1.91425 2.05615 2.05308 2.05672 2.90927 2.95142 2.08956 2.07223 2.90687 2.94559 2.09028 2.06927 2.89062 2.06513 2.07104 2.89023 2.06523 2.07150 2.06578 2.07465 2.28900 2.13270 1.86148 1.78678 2.30988 2.18652 1.95651 2.23353 2.09313 1.81972 2.00030 2.22460 2.05828 1.89917 1.87871 1.89860 1.92768 1.93153 1.92692 1.98436 1.89362 1.93338 1.80425 2.00419 1.82914 1.98732 1.89721 1.94465 1.80066 1.99126 1.82704 1.95771 1.91876 1.90355 1.92308 1.89986 1.85799 1.95643 1.91984 1.90397 1.92316 1.90026 1.85731 1.95611 1.91082 1.91167 1.91244 1.91152 1.85872 2.09551 2.07902 2.10443 3.13833 -0.00021 -0.00088 -3.13941 -3.13966 -0.00509 -0.00019 3.13438 0.00176 3.13914 3.14059 -0.00522 -3.13179 -0.08823 0.01346 3.05703 0.00123 -3.13397 1.01511 3.10449 -1.09055 -2.13400 -0.04462 2.04353 -0.00189 -3.13969 -0.72906 -2.87520 1.37694 1.26771 -0.87843 -2.90947 -3.01669 1.12035 -0.91069 -2.78172 0.45934 1.45214 -1.58998 -0.52951 2.71155 0.73056 2.87670 -1.37541 -1.26576 0.88038 2.91146 3.01293 -1.12411 0.90696 2.77958 -0.46055 -1.45073 1.59232 0.52043 -2.71970 1.05282 -3.10452 -1.07246 -3.08667 -0.96082 1.07124 -1.05532 1.07052 3.10259 -1.05265 3.10562 1.07272 3.08627 0.96136 -1.07155 1.05547 -1.06945 -3.10235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.002362 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.645544e-08 0.000000 1.077236 0.000000 1.376252 2.237342 0.000000 1.353348 2.132003 2.189350 0.000000 2.206040 3.217205 2.241711 1.305868 0.000000 2.135177 3.200981 1.363953 2.056735 1.299509 0.000000 2.532049 2.838174 3.622973 1.463636 2.398883 3.455740 0.000000 2.837227 2.886296 4.027772 2.086473 3.108803 4.044949 1.088072 0.000000 3.363256 3.848556 4.223244 2.070361 2.446730 3.704674 1.086443 1.786130 0.000000 2.861329 2.935292 4.032513 2.086302 3.080062 4.025420 1.088367 1.790079 1.785872 0.000000 4.054225 4.676034 2.722395 4.849099 4.453744 3.159895 6.308829 6.707461 6.779650 6.707373 0.000000 3.286094 3.230466 2.706729 4.582098 4.937688 3.986707 5.805677 5.933488 6.637355 5.995876 2.710277 0.000000 5.270262 5.708895 4.037820 6.207470 5.910181 4.629211 7.646117 8.036827 8.187879 7.929920 1.539523 3.039375 0.000000 4.742785 4.678546 4.027830 6.014061 6.259300 5.192138 7.262721 7.444603 8.077281 7.376434 3.041680 1.538249 2.537245 0.000000 5.523497 5.698216 4.506551 6.665427 6.632166 5.415082 8.034407 8.260257 8.723150 8.284720 2.546992 2.544656 1.529651 1.529440 0.000000 6.170206 6.682627 4.872079 7.011721 6.568599 5.269863 8.470061 8.866648 8.930862 8.821671 2.170657 4.046490 1.092817 3.481671 2.165102 0.000000 5.467380 5.884930 4.299955 6.378637 6.096905 4.866836 7.781703 8.279379 8.322949 7.932671 2.161820 3.403829 1.095944 2.771290 2.150433 1.753241 0.000000 5.395132 5.146940 4.858195 6.719658 7.096538 6.095786 7.876622 7.940824 8.758381 7.965061 4.049066 2.170357 3.481791 1.092870 2.165015 4.307091 3.751233 0.000000 4.957481 4.884676 4.290633 6.189367 6.438124 5.408521 7.402807 7.701945 8.213460 7.375598 3.406173 2.161193 2.771768 1.096191 2.150742 3.751729 2.553955 1.753036 0.000000 6.548375 6.673912 5.550313 7.703970 7.667894 6.441988 9.064057 9.304708 9.763326 9.261800 3.486791 3.485478 2.156432 2.157432 1.093163 2.462090 2.483461 2.463617 2.484742 0.000000 5.687844 5.864649 4.689288 6.806292 6.765262 5.566092 8.162812 8.274103 8.836615 8.531311 2.798508 2.796110 2.160553 2.160264 1.097857 2.505162 3.058937 2.505061 3.059144 1.755521 0.000000 2.706197 3.170100 1.580696 3.752087 3.748530 2.617125 5.153410 5.468203 5.801038 5.477511 1.561831 1.558741 2.596538 2.595387 2.926045 3.519412 2.987285 3.518159 2.986505 3.972872 3.180228 0.000000 3.532204 3.422085 3.060583 4.787930 5.176848 4.286813 5.952938 5.898795 6.783254 6.282138 3.133250 1.106125 3.566536 2.163531 2.882006 4.423219 4.176529 2.433078 3.058302 3.835299 2.697046 2.106847 0.000000 2.991005 2.624635 2.865550 4.338744 4.951873 4.221910 5.385362 5.482214 6.316675 5.420064 3.619548 1.095011 3.991782 2.189865 3.497141 5.043981 4.158917 2.556179 2.466907 4.323104 3.823341 2.241041 1.742562 0.000000 4.371224 5.012028 3.080574 5.090390 4.638774 3.389474 6.528656 6.804537 6.950072 7.077815 1.105747 3.135003 2.161703 3.568600 2.882399 2.429133 3.056403 4.425869 4.178363 3.834047 2.698104 2.112114 3.172982 4.120549 0.000000 4.266422 5.053749 2.903733 4.800814 4.156825 2.887360 6.250116 6.790602 6.571724 6.648999 1.096578 3.625580 2.184080 3.994189 3.495481 2.546469 2.459593 5.046750 4.160264 4.317857 3.823313 2.253953 4.125239 4.398911 1.744911 0.000000 3.129057 4.180396 2.137092 3.010014 1.986969 1.012979 4.337849 4.952945 4.420599 4.925305 2.942114 4.451792 4.411583 5.468972 5.419195 4.872245 4.667653 6.440179 5.683691 6.400372 5.560353 2.933579 4.759898 4.870852 3.100936 2.388273 0.000000 2.6170355 0.4393441 0.3842881 1 -502.767976038 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.70D-14 1.19D-09 XBig12= 5.34D+01 3.06D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.70D-14 1.19D-09 XBig12= 5.55D+00 4.27D-01. 81 vectors produced by pass 2 Test12= 1.70D-14 1.19D-09 XBig12= 1.11D-01 4.66D-02. 81 vectors produced by pass 3 Test12= 1.70D-14 1.19D-09 XBig12= 8.97D-04 2.94D-03. 81 vectors produced by pass 4 Test12= 1.70D-14 1.19D-09 XBig12= 6.19D-06 2.54D-04. 81 vectors produced by pass 5 Test12= 1.70D-14 1.19D-09 XBig12= 3.88D-08 1.66D-05. 80 vectors produced by pass 6 Test12= 1.70D-14 1.19D-09 XBig12= 2.19D-10 1.21D-06. 18 vectors produced by pass 7 Test12= 1.70D-14 1.19D-09 XBig12= 9.58D-13 9.51D-08. 3 vectors produced by pass 8 Test12= 1.70D-14 1.19D-09 XBig12= 4.70D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 587 with 84 vectors. Isotropic polarizability for W= 0.000000 132.26 Bohr**3. 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0.01095 0.01073 0.01057 0.00954 1.09593 0.89537 0.21637 0.23735 0.28037 0.93856 0.51493 0.55344 0.62943 0.82499 0.23969 0.24347 0.25534 -0.25510 0.02493 0.03689 0.07318 0.01525 0.01353 0.01100 0.01207 0.00950 1.09535 0.89586 0.26997 0.27529 0.25048 0.86842 0.62069 0.62933 0.58133 0.62186 0.41242 0.41199 0.24829 -0.23481 0.03553 0.06789 0.05423 0.01382 0.01179 0.01012 0.00381 0.00760 1.10436 0.88488 0.20894 0.22947 0.19995 0.74313 0.50945 0.54719 0.49080 0.51343 0.24671 0.31350 0.22209 0.09790 0.00127 0.00247 -0.00942 0.00802 0.01574 0.01103 0.01406 0.00613 0.26876 0.46715 0.01528 -0.00422 0.00434 0.01362 0.00435 0.26795 0.46476 0.00814 -0.00042 0.00416 0.00701 0.01118 0.26870 0.46643 0.01319 -0.00580 0.01311 0.00491 0.00425 1.10424 0.88496 0.21980 0.21672 0.20866 0.72405 0.52495 0.51459 0.50447 0.50674 0.38762 0.34377 0.30835 0.05657 -0.07932 0.01087 0.02309 0.00959 0.00932 0.01305 0.00438 0.00768 1.10424 0.88495 0.21086 0.22047 0.21437 0.72450 0.50238 0.52573 0.51917 0.50031 0.37437 0.36588 0.27470 0.05301 0.01206 -0.05727 -0.04046 0.01235 0.00750 0.01064 0.00389 0.00971 1.10433 0.88508 0.22107 0.21334 0.20035 0.73211 0.51975 0.51301 0.49776 0.48867 0.37311 0.26664 0.19834 0.14715 0.06868 -0.04667 -0.02774 0.01660 0.00841 0.01238 0.00621 0.01574 1.10433 0.88508 0.21241 0.21889 0.20375 0.73166 0.51233 0.51823 0.50011 0.48913 0.26251 0.33739 0.24146 0.12943 -0.04800 0.08123 -0.02925 0.01292 0.00942 0.01502 0.00910 0.01288 1.10431 0.88507 0.21033 0.20921 0.21783 0.73063 0.50837 0.50956 0.51571 0.49709 0.25965 0.24219 0.35236 0.03583 -0.06272 -0.04071 0.05481 0.01526 0.00610 0.00961 0.01036 0.01705 0.27383 0.48123 0.03263 -0.01414 0.01076 0.00641 0.00468 0.27324 0.48182 0.03909 0.00275 0.00896 0.00721 0.00518 0.27385 0.48136 0.03353 -0.01253 0.00455 0.01007 0.00722 0.27319 0.48234 0.04010 -0.00210 0.00871 0.00744 0.00517 0.27300 0.48135 0.03237 -0.02150 0.00473 0.00482 0.01239 0.27267 0.48199 0.04844 0.01207 0.00883 0.00726 0.00506 1.13280 0.85377 0.11582 0.16076 0.18010 0.66575 0.25552 0.33403 0.39026 0.25716 0.01516 0.01140 0.00124 0.08775 -0.01856 -0.00275 -0.03432 0.03324 0.02195 0.02187 0.02064 0.01855 0.26209 0.47852 0.01594 -0.01553 0.00784 0.01058 0.00551 0.26976 0.47969 0.05889 0.00685 0.01187 0.00692 0.00493 0.26237 0.47543 0.00757 0.00103 0.01168 0.00682 0.00524 0.26974 0.48386 0.06009 0.02144 0.00600 0.01173 0.00607 0.26074 0.37401 -0.10523 -0.01618 0.01564 0.01734 0.00487 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 C H C N N N C H H H C C C C C H H H H H H B H H H H H -0.288719 0.329273 -0.427421 0.268600 0.133493 -0.151257 -0.361100 0.230728 0.237230 0.235220 -0.504151 -0.433375 -0.414301 -0.410034 -0.287912 0.204605 0.181746 0.201961 0.185143 0.212848 0.163672 0.477871 0.235060 0.161077 0.229847 0.141069 0.448825 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 11 12 13 14 15 22 C C N N N C C C C C C B 0.040555 -0.427421 0.268600 0.133493 0.297568 0.342079 -0.133236 -0.037238 -0.027950 -0.022930 0.088609 0.477871 1.00000 120.191 -18.672 118.819 22.285 2.634 157.770 120.416 -14.038 122.865 9.414 5.203 137.087 -17.1194 -0.0004 -0.0002 0.0003 19.8196 22.3767 54.9340 83.0449 95.3331 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.2148 80.8148 95.3014 149.0668 196.9276 207.2710 248.9774 292.5130 314.5707 336.6916 410.2569 429.4073 439.7654 494.3234 615.0207 643.6905 684.9150 709.7543 719.4368 816.8942 832.0101 839.8279 861.8678 873.5567 880.0241 924.5090 985.9803 1027.3409 1046.8902 1050.3180 1087.2483 1090.6261 1099.6627 1103.4880 1165.4916 1167.7984 1181.6993 1202.1651 1227.7956 1261.4851 1284.5468 1299.6447 1339.5691 1351.9017 1368.7398 1379.0681 1391.5069 1396.8878 1416.9533 1425.3215 1445.7451 1451.2521 1470.3154 1494.9599 1495.8543 1497.1125 1503.1464 1510.2927 1519.3237 1632.7064 2964.2353 2975.8619 3027.3243 3039.1181 3045.6281 3052.1944 3077.1997 3097.1674 3098.6522 3099.5161 3100.7256 3197.4208 3215.2352 3301.5187 3632.6181 3.0748 3.8590 3.6580 2.8906 1.3776 1.4852 3.8066 3.2848 3.5716 1.9066 2.0737 2.0569 3.1563 2.2550 1.6151 3.2174 3.1911 7.3336 4.5730 1.3993 2.0754 1.6962 1.3185 2.3820 1.5273 2.4395 3.2119 1.5100 1.3805 1.3492 3.6802 3.6638 1.8807 1.5836 1.6520 1.3443 1.4982 1.8661 1.5107 1.8596 1.2769 1.3538 1.8722 1.5549 2.1271 1.8632 1.5605 1.9051 2.9264 1.1603 1.1273 2.6249 1.5100 1.0865 1.1306 1.0907 1.9501 1.0892 1.2189 3.9134 1.0704 1.0677 1.0700 1.0770 1.0639 1.0767 1.0862 1.1000 1.0945 1.0313 1.1027 1.1078 1.1084 1.1038 1.0848 0.0053 0.0148 0.0196 0.0378 0.0315 0.0376 0.1390 0.1656 0.2082 0.1273 0.2056 0.2235 0.3596 0.3247 0.3599 0.7854 0.8820 2.1766 1.3946 0.5502 0.8465 0.7049 0.5771 1.0710 0.6969 1.2285 1.8397 0.9390 0.8914 0.8769 2.5632 2.5676 1.3399 1.1361 1.3221 1.0801 1.2326 1.5889 1.3418 1.7435 1.2414 1.3473 1.9794 1.6744 2.3479 2.0877 1.7803 2.1902 3.4618 1.3888 1.3883 3.2573 1.9233 1.4306 1.4906 1.4403 2.5961 1.4637 1.6578 6.1464 5.5417 5.5708 5.7775 5.8611 5.8146 5.9097 6.0599 6.2168 6.1915 5.8377 6.2463 6.6726 6.7508 7.0887 8.4340 0.0901 0.4136 0.6671 0.2037 0.6433 0.1414 1.5548 4.2193 0.2070 0.5181 1.0504 1.1210 6.0790 2.4665 2.3279 0.2931 15.7034 2.3081 11.2151 87.7807 12.4936 13.2893 0.7305 38.0371 21.6083 11.2866 39.1229 3.6925 6.6137 7.2366 23.4369 1.2707 2.9679 32.8287 17.8928 2.1514 19.2562 146.6207 7.5834 60.0482 4.7464 35.5885 46.9146 47.6499 32.4311 19.5349 13.9975 9.5390 26.0994 14.3693 7.6542 2.9839 14.5518 11.7220 16.4874 11.6978 10.3768 4.5300 18.3114 17.9380 13.7831 33.4189 27.2715 21.1838 38.1074 57.9709 38.3963 37.1878 52.3594 2.0769 46.7150 0.0297 0.5953 18.9747 194.5344 0.01 0.01 0.00 -0.01 -0.01 0.02 0.09 0.08 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