环戊烷Hyperchem程序应用.doc

Hyperchem程序应用-环戊烷画分子结构模型图：加氢、模型化:用半经验方法CNDO进行优化:用从头算计算方法进行单点计算:显示原子电荷：测键长、键角、二面角：分子性质：戊烷分子2D、3D静电势图：分子总电荷密度图（2D、3D）：等值面图：分子轨道图-最高占据轨道2D、3D图：分子轨道图-最低空轨道2D、3D图：分子结构模型表示：输出结果：HyperChem log start - Sun Dec 12 21:25:30 2010.Geometry optimization, SemiEmpirical, molecule = (untitled).CNDOFletcherReeves optimizerConvergence limit = 0.0001000 Iteration limit = 50Accelerate convergence = YESOptimization algorithm = Fletcher-ReevesCriterion of RMS gradient = 0.1000 kcal/(A mol) Maximum cycles = 225RHF Calculation:Singlet state calculationNumber of electrons = 30Number of Double Occupied Levels = 15Charge on the System = 0Total Orbitals = 30Starting CNDO calculation with 30 orbitalsE=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=1 Diff=9872.30361E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=2 Diff=6.19972E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=3 Diff=0.35983E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=4 Diff=0.02932E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=5 Diff=0.00064E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=6 Diff=0.00003E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) Iter=1 Diff=50.66003E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) Iter=2 Diff=3.70425E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) Iter=3 Diff=0.31058E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) Iter=4 Diff=0.03342E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) Iter=5 Diff=0.00075E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) Iter=6 Diff=0.00012E=-3902.0813 Grad=75.208 Conv=NO(0 cycles 1 points) Iter=7 Diff=0.00000E=-3854.4941 Grad=131.923 Conv=NO(0 cycles 2 points) Iter=1 Diff=20.67949E=-3854.4941 Grad=131.923 Conv=NO(0 cycles 2 points) Iter=2 Diff=1.47203E=-3854.4941 Grad=131.923 Conv=NO(0 cycles 2 points) Iter=3 Diff=0.11775E=-3854.4941 Grad=131.923 Conv=NO(0 cycles 2 points) Iter=4 Diff=0.01208E=-3854.4941 Grad=131.923 Conv=NO(0 cycles 2 points) Iter=5 Diff=0.00021E=-3854.4941 Grad=131.923 Conv=NO(0 cycles 2 points) Iter=6 Diff=0.00001E=-3929.7410 Grad=5.160 Conv=NO(1 cycles 3 points) Iter=1 Diff=0.02148E=-3929.7410 Grad=5.160 Conv=NO(1 cycles 3 points) Iter=2 Diff=0.00163E=-3929.7410 Grad=5.160 Conv=NO(1 cycles 3 points) Iter=3 Diff=0.00015E=-3929.7410 Grad=5.160 Conv=NO(1 cycles 3 points) Iter=4 Diff=0.00002E=-3930.0144 Grad=3.723 Conv=NO(1 cycles 4 points) Iter=1 Diff=0.02156E=-3930.0144 Grad=3.723 Conv=NO(1 cycles 4 points) Iter=2 Diff=0.00164E=-3930.0144 Grad=3.723 Conv=NO(1 cycles 4 points) Iter=3 Diff=0.00016E=-3930.0144 Grad=3.723 Conv=NO(1 cycles 4 points) Iter=4 Diff=0.00002E=-3930.1650 Grad=3.794 Conv=NO(1 cycles 5 points) Iter=1 Diff=0.08681E=-3930.1650 Grad=3.794 Conv=NO(1 cycles 5 points) Iter=2 Diff=0.00661E=-3930.1650 Grad=3.794 Conv=NO(1 cycles 5 points) Iter=3 Diff=0.00063E=-3930.1650 Grad=3.794 Conv=NO(1 cycles 5 points) Iter=4 Diff=0.00008E=-3930.0955 Grad=7.526 Conv=NO(1 cycles 6 points) Iter=1 Diff=0.03555E=-3930.0955 Grad=7.526 Conv=NO(1 cycles 6 points) Iter=2 Diff=0.00271E=-3930.0955 Grad=7.526 Conv=NO(1 cycles 6 points) Iter=3 Diff=0.00026E=-3930.0955 Grad=7.526 Conv=NO(1 cycles 6 points) Iter=4 Diff=0.00003E=-3930.1970 Grad=4.816 Conv=NO(2 cycles 7 points) Iter=1 Diff=0.31929E=-3930.1970 Grad=4.816 Conv=NO(2 cycles 7 points) Iter=2 Diff=0.02495E=-3930.1970 Grad=4.816 Conv=NO(2 cycles 7 points) Iter=3 Diff=0.00236E=-3930.1970 Grad=4.816 Conv=NO(2 cycles 7 points) Iter=4 Diff=0.00032E=-3930.1970 Grad=4.816 Conv=NO(2 cycles 7 points) Iter=5 Diff=0.00001E=-3930.0500 Grad=8.453 Conv=NO(2 cycles 8 points) Iter=1 Diff=0.10464E=-3930.0500 Grad=8.453 Conv=NO(2 cycles 8 points) Iter=2 Diff=0.00818E=-3930.0500 Grad=8.453 Conv=NO(2 cycles 8 points) Iter=3 Diff=0.00078E=-3930.0500 Grad=8.453 Conv=NO(2 cycles 8 points) Iter=4 Diff=0.00010E=-3930.0500 Grad=8.453 Conv=NO(2 cycles 8 points) Iter=5 Diff=0.00000E=-3930.3799 Grad=2.276 Conv=NO(3 cycles 9 points) Iter=1 Diff=0.00575E=-3930.3799 Grad=2.276 Conv=NO(3 cycles 9 points) Iter=2 Diff=0.00059E=-3930.3799 Grad=2.276 Conv=NO(3 cycles 9 points) Iter=3 Diff=0.00007E=-3930.4749 Grad=1.731 Conv=NO(3 cycles 10 points) Iter=1 Diff=0.00574E=-3930.4749 Grad=1.731 Conv=NO(3 cycles 10 points) Iter=2 Diff=0.00059E=-3930.4749 Grad=1.731 Conv=NO(3 cycles 10 points) Iter=3 Diff=0.00007E=-3930.5400 Grad=1.433 Conv=NO(3 cycles 11 points) Iter=1 Diff=0.02291E=-3930.5400 Grad=1.433 Conv=NO(3 cycles 11 points) Iter=2 Diff=0.00237E=-3930.5400 Grad=1.433 Conv=NO(3 cycles 11 points) Iter=3 Diff=0.00030E=-3930.5400 Grad=1.433 Conv=NO(3 cycles 11 points) Iter=4 Diff=0.00005E=-3930.5815 Grad=1.970 Conv=NO(3 cycles 12 points) Iter=1 Diff=0.00052E=-3930.5815 Grad=1.970 Conv=NO(3 cycles 12 points) Iter=2 Diff=0.00005E=-3930.5830 Grad=1.813 Conv=NO(4 cycles 13 points) Iter=1 Diff=0.13831E=-3930.5830 Grad=1.813 Conv=NO(4 cycles 13 points) Iter=2 Diff=0.01226E=-3930.5830 Grad=1.813 Conv=NO(4 cycles 13 points) Iter=3 Diff=0.00133E=-3930.5830 Grad=1.813 Conv=NO(4 cycles 13 points) Iter=4 Diff=0.00019E=-3930.5830 Grad=1.813 Conv=NO(4 cycles 13 points) Iter=5 Diff=0.00000E=-3930.4128 Grad=6.041 Conv=NO(4 cycles 14 points) Iter=1 Diff=0.06925E=-3930.4128 Grad=6.041 Conv=NO(4 cycles 14 points) Iter=2 Diff=0.00614E=-3930.4128 Grad=6.041 Conv=NO(4 cycles 14 points) Iter=3 Diff=0.00066E=-3930.4128 Grad=6.041 Conv=NO(4 cycles 14 points) Iter=4 Diff=0.00010E=-3930.6182 Grad=1.216 Conv=NO(5 cycles 15 points) Iter=1 Diff=0.00777E=-3930.6182 Grad=1.216 Conv=NO(5 cycles 15 points) Iter=2 Diff=0.00071E=-3930.6182 Grad=1.216 Conv=NO(5 cycles 15 points) Iter=3 Diff=0.00008E=-3930.6323 Grad=1.558 Conv=NO(5 cycles 16 points) Iter=1 Diff=0.00082E=-3930.6323 Grad=1.558 Conv=NO(5 cycles 16 points) Iter=2 Diff=0.00007E=-3930.6365 Grad=0.975 Conv=NO(6 cycles 17 points) Iter=1 Diff=0.00493E=-3930.6365 Grad=0.975 Conv=NO(6 cycles 17 points) Iter=2 Diff=0.00053E=-3930.6365 Grad=0.975 Conv=NO(6 cycles 17 points) Iter=3 Diff=0.00007E=-3930.6555 Grad=0.993 Conv=NO(6 cycles 18 points) Iter=1 Diff=0.00493E=-3930.6555 Grad=0.993 Conv=NO(6 cycles 18 points) Iter=2 Diff=0.00053E=-3930.6555 Grad=0.993 Conv=NO(6 cycles 18 points) Iter=3 Diff=0.00007E=-3930.6479 Grad=2.055 Conv=NO(6 cycles 19 points) Iter=1 Diff=0.00305E=-3930.6479 Grad=2.055 Conv=NO(6 cycles 19 points) Iter=2 Diff=0.00033E=-3930.6479 Grad=2.055 Conv=NO(6 cycles 19 points) Iter=3 Diff=0.00004E=-3930.6563 Grad=1.187 Conv=NO(7 cycles 20 points) Iter=1 Diff=0.02653E=-3930.6563 Grad=1.187 Conv=NO(7 cycles 20 points) Iter=2 Diff=0.00282E=-3930.6563 Grad=1.187 Conv=NO(7 cycles 20 points) Iter=3 Diff=0.00039E=-3930.6563 Grad=1.187 Conv=NO(7 cycles 20 points) Iter=4 Diff=0.00008E=-3930.6553 Grad=1.447 Conv=NO(7 cycles 21 points) Iter=1 Diff=0.00680E=-3930.6553 Grad=1.447 Conv=NO(7 cycles 21 points) Iter=2 Diff=0.00072E=-3930.6553 Grad=1.447 Conv=NO(7 cycles 21 points) Iter=3 Diff=0.00010E=-3930.6553 Grad=1.447 Conv=NO(7 cycles 21 points) Iter=4 Diff=0.00002E=-3930.6733 Grad=0.377 Conv=NO(8 cycles 22 points) Iter=1 Diff=0.00126E=-3930.6733 Grad=0.377 Conv=NO(8 cycles 22 points) Iter=2 Diff=0.00013E=-3930.6733 Grad=0.377 Conv=NO(8 cycles 22 points) Iter=3 Diff=0.00002E=-3930.6770 Grad=0.591 Conv=NO(8 cycles 23 points) Iter=1 Diff=0.00126E=-3930.6770 Grad=0.591 Conv=NO(8 cycles 23 points) Iter=2 Diff=0.00013E=-3930.6770 Grad=0.591 Conv=NO(8 cycles 23 points) Iter=3 Diff=0.00002E=-3930.6760 Grad=1.185 Conv=NO(8 cycles 24 points) Iter=1 Diff=0.00060E=-3930.6760 Grad=1.185 Conv=NO(8 cycles 24 points) Iter=2 Diff=0.00006E=-3930.6772 Grad=0.765 Conv=NO(9 cycles 25 points) Iter=1 Diff=0.01277E=-3930.6772 Grad=0.765 Conv=NO(9 cycles 25 points) Iter=2 Diff=0.00156E=-3930.6772 Grad=0.765 Conv=NO(9 cycles 25 points) Iter=3 Diff=0.00022E=-3930.6772 Grad=0.765 Conv=NO(9 cycles 25 points) Iter=4 Diff=0.00004E=-3930.6943 Grad=0.537 Conv=NO(9 cycles 26 points) Iter=1 Diff=0.01278E=-3930.6943 Grad=0.537 Conv=NO(9 cycles 26 points) Iter=2 Diff=0.00156E=-3930.6943 Grad=0.537 Conv=NO(9 cycles 26 points) Iter=3 Diff=0.00022E=-3930.6943 Grad=0.537 Conv=NO(9 cycles 26 points) Iter=4 Diff=0.00004E=-3930.7007 Grad=0.713 Conv=NO(9 cycles 27 points) Iter=1 Diff=0.05107E=-3930.7007 Grad=0.713 Conv=NO(9 cycles 27 points) Iter=2 Diff=0.00624E=-3930.7007 Grad=0.713 Conv=NO(9 cycles 27 points) Iter=3 Diff=0.00088E=-3930.7007 Grad=0.713 Conv=NO(9 cycles 27 points) Iter=4 Diff=0.00017E=-3930.7007 Grad=0.713 Conv=NO(9 cycles 27 points) Iter=5 Diff=0.00000E=-3930.6814 Grad=1.564 Conv=NO(9 cycles 28 points) Iter=1 Diff=0.04619E=-3930.6814 Grad=1.564 Conv=NO(9 cycles 28 points) Iter=2 Diff=0.00565E=-3930.6814 Grad=1.564 Conv=NO(9 cycles 28 points) Iter=3 Diff=0.00080E=-3930.6814 Grad=1.564 Conv=NO(9 cycles 28 points) Iter=4 Diff=0.00015E=-3930.6814 Grad=1.564 Conv=NO(9 cycles 28 points) Iter=5 Diff=0.00000E=-3930.7007 Grad=0.746 Conv=NO(10 cycles 29 points) Iter=1 Diff=0.30872E=-3930.7007 Grad=0.746 Conv=NO(10 cycles 29 points) Iter=2 Diff=0.03123E=-3930.7007 Grad=0.746 Conv=NO(10 cycles 29 points) Iter=3 Diff=0.00379E=-3930.7007 Grad=0.746 Conv=NO(10 cycles 29 points) Iter=4 Diff=0.00060E=-3930.7007 Grad=0.746 Conv=NO(10 cycles 29 points) Iter=5 Diff=0.00001E=-3930.4949 Grad=5.995 Conv=NO(10 cycles 30 points) Iter=1 Diff=0.22743E=-3930.4949 Grad=5.995 Conv=NO(10 cycles 30 points) Iter=2 Diff=0.02299E=-3930.4949 Grad=5.995 Conv=NO(10 cycles 30 points) Iter=3 Diff=0.00279E=-3930.4949 Grad=5.995 Conv=NO(10 cycles 30 points) Iter=4 Diff=0.00044E=-3930.4949 Grad=5.995 Conv=NO(10 cycles 30 points) Iter=5 Diff=0.00001E=-3930.7065 Grad=0.567 Conv=NO(11 cycles 31 points) Iter=1 Diff=0.00702E=-3930.7065 Grad=0.567 Conv=NO(11 cycles 31 points) Iter=2 Diff=0.00087E=-3930.7065 Grad=0.567 Conv=NO(11 cycles 31 points) Iter=3 Diff=0.00013E=-3930.7065 Grad=0.567 Conv=NO(11 cycles 31 points) Iter=4 Diff=0.00002E=-3930.7183 Grad=0.492 Conv=NO(11 cycles 32 points) Iter=1 Diff=0.00702E=-3930.7183 Grad=0.492 Conv=NO(11 cycles 32 points) Iter=2 Diff=0.00087E=-3930.7183 Grad=0.492 Conv=NO(11 cycles 32 points) Iter=3 Diff=0.00013E=-3930.7183 Grad=0.492 Conv=NO(11 cycles 32 points) Iter=4 Diff=0.00002E=-3930.7261 Grad=0.615 Conv=NO(11 cycles 33 points) Iter=1 Diff=0.02813E=-3930.7261 Grad=0.615 Conv=NO(11 cycles 33 points) Iter=2 Diff=0.00348E=-3930.7261 Grad=0.615 Conv=NO(11 cycles 33 points) Iter=3 Diff=0.00050E=-3930.7261 Grad=0.615 Conv=NO(11 cycles 33 points) Iter=4 Diff=0.00010E=-3930.7292 Grad=1.133 Conv=NO(11 cycles 34 points) Iter=1 Diff=0.00269E=-3930.7292 Grad=1.133 Conv=NO(11 cycles 34 points) Iter=2 Diff=0.00033E=-3930.7292 Grad=1.133 Conv=NO(11 cycles 34 points) Iter=3 Diff=0.00005E=-3930.7300 Grad=0.957 Conv=NO(12 cycles 35 points) Iter=1 Diff=0.34365E=-3930.7300 Grad=0.957 Conv=NO(12 cycles 35 points) Iter=2 Diff=0.04173E=-3930.7300 Grad=0.957 Conv=NO(12 cycles 35 points) Iter=3 Diff=0.00599E=-3930.7300 Grad=0.957 Conv=NO(12 cycles 35 points) Iter=4 Diff=0.00114E=-3930.7300 Grad=0.957 Conv=NO(12 cycles 35 points) Iter=5 Diff=0.00002E=-3930.5986 Grad=5.283 Conv=NO(12 cycles 36 points) Iter=1 Diff=0.21604E=-3930.5986 Grad=5.283 Conv=NO(12 cycles 36 points) Iter=2 Diff=0.02624E=-3930.5986 Grad=5.283 Conv=NO(12 cycles 36 points) Iter=3 Diff=0.00377E=-3930.5986 Grad=5.283 Conv=NO(12 cycles 36 points) Iter=4 Diff=0.00071E=-3930.5986 Grad=5.283 Conv=NO(12 cycles 36 points) Iter=5 Diff=0.00001E=-3930.7395 Grad=0.780 Conv=NO(13 cycles 37 points) Iter=1 Diff=0.01219E=-3930.7395 Grad=0.780 Conv=NO(13 cycles 37 points) Iter=2 Diff=0.00152E=-3930.7395 Grad=0.780 Conv=NO(13 cycles 37 points) Iter=3 Diff=0.00022E=-3930.7395 Grad=0.780 Conv=NO(13 cycles 37 points) Iter=4 Diff=0.00004E=-3930.7498 Grad=0.615 Conv=NO(13 cycles 38 points) Iter=1 Diff=0.01218E=-3930.7498 Grad=0.615 Conv=NO(13 cycles 38 points) Iter=2 Diff=0.00152E=-3930.7498 Grad=0.615 Conv=NO(13 cycles 38 points) Iter=3 Diff=0.00022E=-3930.7498 Grad=0.615 Conv=NO(13 cycles 38 points) Iter=4 Diff=0.00004E=-3930.7446 Grad=1.320 Conv=NO(13 cycles 39 points) Iter=1 Diff=0.00844E=-3930.7446 Grad=1.320 Conv=NO(13 cycles 39 points) Iter=2 Diff=0.00105E=-3930.7446 Grad=1.320 Conv=NO(13 cycles 39 points) Iter=3 Diff=0.00016E=-3930.7446 Grad=1.320 Conv=NO(13 cycles 39 points) Iter=4 Diff=0.00003E=-3930.7500 Grad=0.705 Conv=NO(14 cycles 40 points) Iter=1 Diff=0.04089E=-3930.7500 Grad=0.705 Conv=NO(14 cycles 40 points) Iter=2 Diff=0.00529E=-3930.7500 Grad=0.705 Conv=NO(14 cycles 40 points) Iter=3 Diff=0.00080E=-3930.7500 Grad=0.705 Conv=NO(14 cycles 40 points) Iter=4 Diff=0.00016E=-3930.7500 Grad=0.705 Conv=NO(14 cycles 40 points) Iter=5 Diff=0.00000E=-3930.7607 Grad=1.074 Conv=NO(14 cycles 41 points) Iter=1 Diff=0.00206E=-3930.7607 Grad=1.074 Conv=NO(14 cycles 41 points) Iter=2 Diff=0.00027E=-3930.7607 Grad=1.074 Conv=NO(14 cycles 41 points) Iter=3 Diff=0.00004E=-3930.7620 Grad=0.819 Conv=NO(15 cycles 42 points) Iter=1 Diff=0.05678E=-3930.7620 Grad=0.819 Conv=NO(15 cycles 42 points) Iter=2 Diff=0.00750E=-3930.7620 Grad=0.819 Conv=NO(15 cycles 42 points) Iter=3 Diff=0.00116E=-3930.7620 Grad=0.819 Conv=NO(15 cycles 42 points) Iter=4 Diff=0.00024E=-3930.7620 Grad=0.819 Conv=NO(15 cycles 42 points) Iter=5 Diff=0.00000E=-3930.7861 Grad=1.072 Conv=NO(15 cycles 43 points) Iter=1 Diff=0.05676E=-3930.7861 Grad=1.072 Conv=NO(15 cycles 43 points) Iter=2 Diff=0.00749E=-3930.7861 Grad=1.072 Conv=NO(15 cycles 43 points) Iter=3 Diff=0.00116E=-3930.7861 Grad=1.072 Conv=NO(15 cycles 43 points) Iter=4 Diff=0.00024E=-3930.7861 Grad=1.072 Conv=NO(15 cycles 43 points) Iter=5 Diff=0.00000E=-3930.7898 Grad=2.033 Conv=NO(15 cycles 44 points) Iter=1 Diff=0.00627E=-3930.7898 Grad=2.033 Conv=NO(15 cycles 44 points) Iter=2 Diff=0.00083E=-3930.7898 Grad=2.033 Conv=NO(15 cycles 44 points) Iter=3 Diff=0.00013E=-3930.7898 Grad=2.033 Conv=NO(15 cycles 44 points) Iter=4 Diff=0.00003E=-3930.7908 Grad=1.690 Conv=NO(16 cycles 45 points) Iter=1 Diff=0.94010E=-3930.7908 Grad=1.690 Conv=NO(16 cycles 45 points) Iter=2 Diff=0.12528E=-3930.7908 Grad=1.690 Conv=NO(16 cycles 45 points) Iter=3 Diff=0.01931E=-3930.7908 Grad=1.690 Conv=NO(16 cycles 45 points) Iter=4 Diff=0.00389E=-3930.7908 Grad=1.690 Conv=NO(16 cycles 45 points) Iter=5 Diff=0.00006E=-3930.7996 Grad=2.454 Conv=NO(16 cycles 46 points) Iter=1 Diff=0.20799E=-3930.7996 Grad=2.454 Conv=NO(16 cycles 46 points) Iter=2 Diff=0.02769E=-3930.7996 Grad=2.454 Conv=NO(16 cycles 46 points) Iter=3 Diff=0.00427E=-3930.7996 Grad=2.454 Conv=NO(16 cycles 46 points) Iter=4 Diff=0.00086E=-3930.7996 Grad=2.454 Conv=NO(16 cycles 46 points) Iter=5 Diff=0.00001E=-3930.8279 Grad=1.061 Conv=NO(17 cycles 47 points) Iter=1 Diff=0.38133E=-3930.8279 Grad=1.061 Conv=NO(17 cycles 47 points) Iter=2 Diff=0.04968E=-3930.8279 Grad=1.061 Conv=NO(17 cycles 47 points) Iter=3 Diff=0.00754E=-3930.8279 Grad=1.061 Conv=NO(17 cycles 47 points) Iter=4 Diff=0.00150E=-3930.8279 Grad=1.061 Conv=NO(17 cycles 47 points) Iter=5 Diff=0.00002E=-3930.7996 Grad=2.058 Conv=NO(17 cycles 48 points) Iter=1 Diff=0.15114E=-3930.7996 Grad=2.058 Conv=NO(17 cycles 48 points) Iter=2 Diff=0.01968E=-3930.7996 Grad=2.058 Conv=NO(17 cycles 48 points) Iter=3 Diff=0.00298E=-3930.7996 Grad=2.058 Conv=NO(17 cycles 48 points) Iter=4 Diff=0.00060E=-3930.7996 Grad=2.058 Conv=NO(17 cycles 48 points) Iter=5 Diff=0.00001E=-3930.8440 Grad=0.360 Conv=NO(18 cycles 49 points) Iter=1 Diff=0.00912E=-3930.8440 Grad=0.360 Conv=NO(18 cycles 49 points) Iter=2 Diff=0.00133E=-3930.8440 Grad=0.360 Conv=NO(18 cycles 49 points) Iter=3 Diff=0.00022E=-3930.8440 Grad=0.360 Conv=NO(18 cycles 49 points) Iter=4 Diff=0.00005E=-3930.8372 Grad=1.580 Conv=NO(18 cycles 50 points) Iter=1 Diff=0.00413E=-3930.8372 Grad=1.580 Conv=NO(18 cycles 50 points) Iter=2 Diff=0.00060E=-3930.8372 Grad=1.580 Conv=NO(18 cycles 50 points) Iter=3 Diff=0.00010E=-3930.8462 Grad=0.452 Conv=NO(19 cycles 51 points) Iter=1 Diff=0.00463E=-3930.8462 Grad=0.452 Conv=NO(19 cycles 51 points) Iter=2 Diff=0.00056E=-3930.8462 Grad=0.452 Conv=NO(19 cycles 51 points) Iter=3 Diff=0.00008E=-3930.8523 Grad=0.372 Conv=NO(19 cycles 52 points) Iter=1 Diff=0.00463E=-3930.8523 Grad=0.372 Conv=NO(19 cycles 52 points) Iter=2 Diff=0.00056E=-3930.8523 Grad=0.372 Conv=NO(19 cycles 52 points) Iter=3 Diff=0.00008E=-3930.8562 Grad=0.471 Conv=NO(19 cycles 53 points) Iter=1 Diff=0.01854E=-3930.8562 Grad=0.471 Conv=NO(19 cycles 53 points) Iter=2 Diff=0.00225E=-3930.8562 Grad=0.471 Conv=NO(19 cycles 53 points) Iter=3 Diff=0.00032E=-3930.8562 Grad=0.471 Conv=NO(19 cycles 53 points) Iter=4 Diff=0.00006E=-3930.8567 Grad=0.916 Conv=NO(19 cycles 54 points) Iter=1 Diff=0.00397E=-3930.8567 Grad=0.916 Conv=NO(19 cycles 54 points) Iter=2 Diff=0.00048E=-3930.8567 Grad=0.916 Conv=NO(19 cycles 54 points) Iter=3 Diff=0.00007E=-3930.8577 Grad=0.692 Conv=NO(20 cycles 55 points) Iter=1 Diff=0.20944E=-3930.8577 Grad=0.692 Conv=NO(20 cycles 55 points) Iter=2 Diff=0.02334E=-3930.8577 Grad=0.692 Conv=NO(20 cycles 55 points) Iter=3 Diff=0.00318E=-3930.8577 Grad=0.692 Conv=NO(20 cycles 55 points) Iter=4 Diff=0.00059E=-3930.8577 Grad=0.692 Conv=NO(20 cycles 55 points) Iter=5 Diff=0.00001E=-3930.7786 Grad=3.88