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[求助]
高斯L999错误 已有3人参与
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%nprocshared=8 %chk=307.chk # opt=(calcall,qst2,maxcycle=300) freq=noraman uhf/6-31g scf=qc geom=connectivity THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Error termination request processed by link 9999. Error termination via Lnk1e in /home/programs/g09/l9999.exe at Thu Mar 6 05:35:23 2014. |
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2楼2014-03-05 17:13:30
lkui486
至尊木虫 (职业作家)
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3楼2014-03-05 18:56:13
4楼2014-03-05 19:30:32
5楼2014-03-05 20:54:44
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改了之后还是出现了错误，具体输出 - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 124.03985 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 481.066121878.411542119.96950 X 0.99974 0.01914 -0.01221 Y -0.01923 0.99979 -0.00753 Z 0.01206 0.00776 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18005 0.04611 0.04086 Rotational constants (GHZ): 3.75155 0.96078 0.85131 1 imaginary frequencies ignored. Zero-point vibrational energy 278779.6 (Joules/Mol) 66.62993 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.95 128.10 231.39 257.17 395.89 (Kelvin) 446.68 571.53 614.52 668.83 754.00 777.17 872.90 962.05 1059.98 1139.34 1190.63 1219.85 1234.23 1337.73 1403.79 1463.00 1501.38 1702.39 1841.04 1875.06 1948.48 2008.01 2096.46 2200.80 2261.94 2418.05 2497.00 2518.17 4869.35 4909.62 4918.87 5263.48 5437.05 Zero-point correction= 0.106182 (Hartree/Particle) Thermal correction to Energy= 0.114840 Thermal correction to Enthalpy= 0.115785 Thermal correction to Gibbs Free Energy= 0.071374 Sum of electronic and zero-point Energies= -434.317259 Sum of electronic and thermal Energies= -434.308600 Sum of electronic and thermal Enthalpies= -434.307656 Sum of electronic and thermal Free Energies= -434.352067 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.063 31.301 93.471 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.360 Rotational 0.889 2.981 29.040 Vibrational 70.286 25.339 22.693 Vibration 1 0.595 1.980 5.081 Vibration 2 0.602 1.957 3.681 Vibration 3 0.622 1.890 2.540 Vibration 4 0.629 1.868 2.342 Vibration 5 0.677 1.719 1.564 Vibration 6 0.699 1.654 1.360 Vibration 7 0.764 1.476 0.973 Vibration 8 0.789 1.411 0.868 Vibration 9 0.822 1.328 0.752 Vibration 10 0.879 1.197 0.601 Vibration 11 0.895 1.161 0.565 Vibration 12 0.965 1.018 0.438 Q Log10(Q) Ln(Q) Total Bot 0.148063D-32 -32.829553 -75.592840 Total V=0 0.102439D+17 16.010465 36.865458 Vib (Bot) 0.275176D-46 -46.560389 -107.209258 Vib (Bot) 1 0.472734D+01 0.674616 1.553362 Vib (Bot) 2 0.230965D+01 0.363546 0.837095 Vib (Bot) 3 0.125675D+01 0.099250 0.228531 Vib (Bot) 4 0.112419D+01 0.050841 0.117067 Vib (Bot) 5 0.700511D+00 -0.154585 -0.355945 Vib (Bot) 6 0.608913D+00 -0.215445 -0.496080 Vib (Bot) 7 0.449599D+00 -0.347174 -0.799399 Vib (Bot) 8 0.408866D+00 -0.388419 -0.894368 Vib (Bot) 9 0.364412D+00 -0.438407 -1.009470 Vib (Bot) 10 0.306859D+00 -0.513061 -1.181366 Vib (Bot) 11 0.293265D+00 -0.532739 -1.226678 Vib (Bot) 12 0.244421D+00 -0.611862 -1.408865 Vib (V=0) 0.190383D+03 2.279629 5.249040 Vib (V=0) 1 0.525370D+01 0.720466 1.658933 Vib (V=0) 2 0.286315D+01 0.456844 1.051922 Vib (V=0) 3 0.185256D+01 0.267773 0.616570 Vib (V=0) 4 0.173037D+01 0.238139 0.548336 Vib (V=0) 5 0.136065D+01 0.133746 0.307962 Vib (V=0) 6 0.128789D+01 0.109880 0.253007 Vib (V=0) 7 0.117241D+01 0.069081 0.159064 Vib (V=0) 8 0.114589D+01 0.059142 0.136180 Vib (V=0) 9 0.111871D+01 0.048716 0.112172 Vib (V=0) 10 0.108665D+01 0.036091 0.083103 Vib (V=0) 11 0.107966D+01 0.033287 0.076645 Vib (V=0) 12 0.105654D+01 0.023888 0.055003 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.542997D+08 7.734797 17.810028 Rotational 0.495460D+06 5.695009 13.113243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250812 -0.000248772 -0.000102669 2 6 0.000259008 -0.000394019 -0.000307868 3 6 -0.000753748 0.000249296 -0.001838317 4 6 0.003798755 -0.000713539 -0.000333781 5 6 0.000397150 -0.000360807 0.001776153 6 6 0.000317540 -0.000161440 -0.000056382 7 1 -0.000028391 -0.000044957 -0.000008697 8 1 -0.000009356 0.000168758 0.000020218 9 1 0.000121209 0.000067107 -0.000031047 10 8 -0.016420080 -0.013043125 -0.002691480 11 8 0.000543901 0.000442773 0.000055145 12 7 -0.007043092 -0.009864265 0.001490028 13 1 -0.000568094 -0.000157194 0.001131351 14 1 0.000626168 -0.000517555 0.000902030 15 1 0.019009841 0.024577739 -0.000004684 ------------------------------------------------------------------- Cartesian Forces: Max 0.024577739 RMS 0.005940985 FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Error termination request processed by link 9999. Error termination via Lnk1e in /home/programs/g09/l9999.exe 输出结果上又给出错误可能出现的点，但搞不懂 |
6楼2014-03-06 09:43:05
枪下游魂
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7楼2014-03-06 13:18:46
