CCL:G: Optimization in Z-matrix vs Cartesian coordinates
- From: Grigoriy Zhurko <reg_zhurko-#-chemcraftprog.com>
- Subject: CCL:G: Optimization in Z-matrix vs Cartesian
coordinates
- Date: Thu, 23 Apr 2015 20:47:07 +0400
Sent to CCL by: Grigoriy Zhurko [reg_zhurko(!)chemcraftprog.com]
>> I initially supposed that a geometry optimization, if it is performed
in
>> properly composed Z-matrix, takes less optimization steps than if it
runs in
>> Cartesian coordinates. Is that wrong?
> For a molecular compound, if the alternative is x,y,z coordinates,
> that should be correct. A Z-matrix in principle allows for a more
> natural description of the degrees of freedom in terms of bonds,
> valence angles and torsions. As you write, this is only true for "a
> properly composed Z-matrix" because a Z-matrix description is not
> unique and Z-matrix descriptions in which e.g. rotatable torsions do
> not correspond to chemical torsions would get you into trouble even
> though the Z-matrices would all be mathematically equivalent.
Please look at the input file below: this is an optimization of a Bilirubin
molecule in a Z-matrix, which, I suppose, is composed properly (it has a dummy
atom in the center of each
cycle). Nevertheless, the optimization breaks here. Only 3 optimization steps
are made by Gaussian (see the coordinates below), at the 3rd step the molecule
is distorted too much. Why is it so?
Grigoriy Zhurko.
Input file:
#P PM3 OPT(Z-Matrix)
BR
0,1
6
6 1 R12
1 2 R23 1 A123
1 2 R24 3 A324 1 -D1324
1 2 R25 4 A425 1 -D1425
-1 1 R16 2 A216 3 D3216
6 6 R67 1 A167 2 -D2167
6 7 R78 6 A678 1 D1678
6 8 R89 7 A789 6 D6789
1 8 R8_10 7 A78_10 6 -D678_10
7 6 R6_11 7 A76_11 8 -D876_11
1 11 R11_12 6 A6_11_12 7 -D76_11_12
6 6 R6_13 11 A11_6_13 12 D12_11_6_13
8 13 R13_14 6 A6_13_14 7 -D76_13_14
6 6 R6_15 1 A16_15 2 -D216_15
6 15 R15_16 6 A6_15_16 7 -D76_15_16
1 16 R16_17 15 A15_16_17 6 D6_15_16_17
6 16 R16_18 15 A15_16_18 6 -D6_15_16_18
1 18 R18_19 16 A16_18_19 15 D15_16_18_19
1 18 R18_20 16 A16_18_20 15 -D15_16_18_20
-1 9 R9_21 8 A89_21 7 -D789_21
7 21 R21_22 9 A9_21_22 8 D89_21_22
1 22 R22_23 21 A21_22_23 9 D9_21_22_23
6 21 R21_24 22 A22_21_24 23 -D23_22_21_24
6 24 R24_25 21 A21_24_25 9 D9_21_24_25
6 25 R25_26 24 A24_25_26 21 -D21_24_25_26
1 25 R25_27 24 A24_25_27 21 D21_24_25_27
1 25 R25_28 24 A24_25_28 21 D21_24_25_28
6 21 R21_29 24 A24_21_29 25 -D25_24_21_29
6 29 R29_30 21 A21_29_30 9 -D9_21_29_30
1 30 R30_31 29 A29_30_31 21 -D21_29_30_31
1 30 R30_32 29 A29_30_32 21 D21_29_30_32
6 30 R30_33 29 A29_30_33 21 -D21_29_30_33
1 33 R33_34 30 A30_33_34 29 -D29_30_33_34
1 33 R33_35 30 A30_33_35 29 -D29_30_33_35
6 33 R33_36 30 A30_33_36 29 D29_30_33_36
8 36 R36_37 33 A33_36_37 30 -D30_33_36_37
8 36 R36_38 33 A33_36_38 30 D30_33_36_38
1 37 R37_39 36 A36_37_39 33 D33_36_37_39
6 21 R21_40 29 A29_21_40 30 -D30_29_21_40
6 40 R40_41 21 A21_40_41 9 -D9_21_40_41
1 41 R41_42 40 A40_41_42 21 D21_40_41_42
1 41 R41_43 40 A40_41_43 21 D21_40_41_43
1 41 R41_44 40 A40_41_44 21 -D21_40_41_44
-1 26 R26_45 25 A25_26_45 24 -D24_25_26_45
7 45 R45_46 26 A26_45_46 25 -D25_26_45_46
1 46 R46_47 45 A45_46_47 26 D26_45_46_47
6 45 R45_48 46 A46_45_48 47 -D47_46_45_48
6 48 R48_49 45 A45_48_49 46 D46_45_48_49
6 49 R49_50 48 A48_49_50 45 -D45_48_49_50
1 49 R49_51 48 A48_49_51 45 D45_48_49_51
-1 50 R50_52 49 A49_50_52 48 D48_49_50_52
6 52 R52_53 50 A50_52_53 49 -D49_50_52_53
8 53 R53_54 52 A52_53_54 50 D50_52_53_54
7 52 R52_55 53 A53_52_55 54 -D54_53_52_55
1 55 R55_56 52 A52_55_56 53 D53_52_55_56
6 52 R52_57 50 A50_52_57 49 D49_50_52_57
6 57 R57_58 52 A52_57_58 53 -D53_52_57_58
1 58 R58_59 57 A57_58_59 52 -D52_57_58_59
1 58 R58_60 57 A57_58_60 52 D52_57_58_60
1 58 R58_61 57 A57_58_61 52 -D52_57_58_61
6 52 R52_62 57 A57_52_62 58 -D58_57_52_62
6 62 R62_63 52 A52_62_63 53 D53_52_62_63
1 63 R63_64 62 A62_63_64 52 -D52_62_63_64
6 63 R63_65 62 A62_63_65 52 D52_62_63_65
1 65 R65_66 63 A63_65_66 62 D62_63_65_66
1 65 R65_67 63 A63_65_67 62 -D62_63_65_67
6 45 R45_68 48 A48_45_68 49 -D49_48_45_68
6 68 R68_69 45 A45_68_69 46 -D46_45_68_69
1 69 R69_70 68 A68_69_70 45 -D45_68_69_70
1 69 R69_71 68 A68_69_71 45 D45_68_69_71
1 69 R69_72 68 A68_69_72 45 D45_68_69_72
6 45 R45_73 26 A26_45_73 25 D25_26_45_73
6 73 R73_74 45 A45_73_74 46 -D46_45_73_74
1 74 R74_75 73 A73_74_75 45 D45_73_74_75
1 74 R74_76 73 A73_74_76 45 -D45_73_74_76
6 74 R74_77 73 A73_74_77 45 D45_73_74_77
1 77 R77_78 74 A74_77_78 73 -D73_74_77_78
1 77 R77_79 74 A74_77_79 73 -D73_74_77_79
6 77 R77_80 74 A74_77_80 73 D73_74_77_80
8 80 R80_81 77 A77_80_81 74 D74_77_80_81
8 80 R80_82 77 A77_80_82 74 -D74_77_80_82
1 82 R82_83 80 A80_82_83 77 D77_80_82_83
Variables:
R12 = 1.49074168
R23 = 1.09583641
A123 = 115.50652205
R24 = 1.20721663
A324 = 106.20805824
D1324 = 123.74455635
R25 = 1.11299847
A425 = 103.30645163
D1425 = 120.63224196
R16 = 1.19165254
A216 = 171.11821672
D3216 = 21.60542074
R67 = 1.20856353
A167 = 142.31117361
D2167 = 174.26430136
R78 = 1.36912686
A678 = 175.84440000
D1678 = 92.80716005
R89 = 1.36028218
A789 = 131.44791879
D6789 = 99.27838027
R8_10 = 1.09150715
A78_10 = 115.49585554
D678_10 = 87.27272548
R6_11 = 1.22750625
A76_11 = 70.63036318
D876_11 = 88.11528203
R11_12 = 1.00118196
A6_11_12 = 150.51138291
D76_11_12 = 91.07648396
R6_13 = 1.27758540
A11_6_13 = 72.09012696
D12_11_6_13 = 83.27797790
R13_14 = 1.16332638
A6_13_14 = 168.83939784
D76_13_14 = 56.51613546
R6_15 = 1.25507652
A16_15 = 68.23310777
D216_15 = 166.83843121
R15_16 = 1.42287800
A6_15_16 = 173.41354876
D76_15_16 = 4.75510409
R16_17 = 1.11168990
A15_16_17 = 110.04327315
D6_15_16_17 = 0.35668678
R16_18 = 1.34263079
A15_16_18 = 125.67816709
D6_15_16_18 = 171.49615466
R18_19 = 1.07468584
A16_18_19 = 124.69209251
D15_16_18_19 = 179.73197670
R18_20 = 1.09344060
A16_18_20 = 119.45711693
D15_16_18_20 = 9.09481734
R9_21 = 1.25102736
A89_21 = 176.31731868
D789_21 = 68.55334338
R21_22 = 1.20391384
A9_21_22 = 73.83390041
D89_21_22 = 71.95545675
R22_23 = 1.03588064
A21_22_23 = 177.46851890
D9_21_22_23 = 32.48798040
R21_24 = 1.26529492
A22_21_24 = 70.35873546
D23_22_21_24 = 146.80453639
R24_25 = 1.41304867
A21_24_25 = 176.91628087
D9_21_24_25 = 5.82491934
R25_26 = 1.48810355
A24_25_26 = 113.69245409
D21_24_25_26 = 72.88190965
R25_27 = 1.15287902
A24_25_27 = 105.64732943
D21_24_25_27 = 165.12196753
R25_28 = 1.09768171
A24_25_28 = 114.56129974
D21_24_25_28 = 50.20017723
R21_29 = 1.18075467
A24_21_29 = 74.85766783
D25_24_21_29 = 173.66157309
R29_30 = 1.47560023
A21_29_30 = 172.28686940
D9_21_29_30 = 174.94193497
R30_31 = 1.11950610
A29_30_31 = 110.90537558
D21_29_30_31 = 5.43751972
R30_32 = 1.13441073
A29_30_32 = 107.20755776
D21_29_30_32 = 112.33542480
R30_33 = 1.49843059
A29_30_33 = 112.71200863
D21_29_30_33 = 132.90965016
R33_34 = 1.10358238
A30_33_34 = 113.42463342
D29_30_33_34 = 161.23850056
R33_35 = 1.09004803
A30_33_35 = 111.56114125
D29_30_33_35 = 38.33711295
R33_36 = 1.50421682
A30_33_36 = 111.70931890
D29_30_33_36 = 82.08315633
R36_37 = 1.36795734
A33_36_37 = 114.96704113
D30_33_36_37 = 169.29241832
R36_38 = 1.18832066
A33_36_38 = 131.70438160
D30_33_36_38 = 14.34291401
R37_39 = 0.96046171
A36_37_39 = 118.79356092
D33_36_37_39 = 174.15864209
R21_40 = 1.20678442
A29_21_40 = 68.15446792
D30_29_21_40 = 175.09881526
R40_41 = 1.42808912
A21_40_41 = 174.60499186
D9_21_40_41 = 24.40561405
R41_42 = 1.02573415
A40_41_42 = 116.20966903
D21_40_41_42 = 31.84488807
R41_43 = 1.12648714
A40_41_43 = 112.91421437
D21_40_41_43 = 152.98972862
R41_44 = 1.12001955
A40_41_44 = 113.83723837
D21_40_41_44 = 90.95875643
R26_45 = 1.19216477
A25_26_45 = 175.71886858
D24_25_26_45 = 43.09171995
R45_46 = 1.17483229
A26_45_46 = 72.71339861
D25_26_45_46 = 22.09691545
R46_47 = 1.00155091
A45_46_47 = 176.58325313
D26_45_46_47 = 49.67311082
R45_48 = 1.21370292
A46_45_48 = 70.37828396
D47_46_45_48 = 130.81418712
R48_49 = 1.40510559
A45_48_49 = 175.39727335
D46_45_48_49 = 158.27426698
R49_50 = 1.33786470
A48_49_50 = 128.02765336
D45_48_49_50 = 151.58545146
R49_51 = 1.14538755
A48_49_51 = 114.30345833
D45_48_49_51 = 31.67560699
R50_52 = 1.24404089
A49_50_52 = 176.97072681
D48_49_50_52 = 86.41607650
R52_53 = 1.25250294
A50_52_53 = 143.07032992
D49_50_52_53 = 91.29792852
R53_54 = 1.20614544
A52_53_54 = 173.07716391
D50_52_53_54 = 7.62203347
R52_55 = 1.24941967
A53_52_55 = 70.26716158
D54_53_52_55 = 8.27078710
R55_56 = 0.96960805
A52_55_56 = 142.72660317
D53_52_55_56 = 91.60578511
R52_57 = 1.24436129
A50_52_57 = 74.66807387
D49_50_52_57 = 95.02631546
R57_58 = 1.46884644
A52_57_58 = 173.08825676
D53_52_57_58 = 148.22402878
R58_59 = 1.06476403
A57_58_59 = 114.41972114
D52_57_58_59 = 44.38333488
R58_60 = 1.14260169
A57_58_60 = 112.23114460
D52_57_58_60 = 81.87484990
R58_61 = 1.14853237
A57_58_61 = 102.50739836
D52_57_58_61 = 161.35332878
R52_62 = 1.17751225
A57_52_62 = 66.68208649
D58_57_52_62 = 148.56491503
R62_63 = 1.53680294
A52_62_63 = 172.01760164
D53_52_62_63 = 30.49956036
R63_64 = 1.04197997
A62_63_64 = 113.47318664
D52_62_63_64 = 35.34627087
R63_65 = 1.54502805
A62_63_65 = 112.14946132
D52_62_63_65 = 94.13546136
R65_66 = 1.07787433
A63_65_66 = 113.46019338
D62_63_65_66 = 49.23707424
R65_67 = 1.10703811
A63_65_67 = 106.51257452
D62_63_65_67 = 69.92524425
R45_68 = 1.23236438
A48_45_68 = 74.74301980
D49_48_45_68 = 20.80165301
R68_69 = 1.50181981
A45_68_69 = 173.84849406
D46_45_68_69 = 44.58708507
R69_70 = 1.06829660
A68_69_70 = 111.14943607
D45_68_69_70 = 75.38788158
R69_71 = 1.10109037
A68_69_71 = 113.15013367
D45_68_69_71 = 49.12698385
R69_72 = 1.06376354
A68_69_72 = 107.07286496
D45_68_69_72 = 171.24198369
R45_73 = 1.16652320
A26_45_73 = 69.81529908
D25_26_45_73 = 158.08403401
R73_74 = 1.45191687
A45_73_74 = 178.89896169
D46_45_73_74 = 145.24549721
R74_75 = 1.14588273
A73_74_75 = 111.13040289
D45_73_74_75 = 144.02010384
R74_76 = 1.15034808
A73_74_76 = 111.57225892
D45_73_74_76 = 104.91333646
R74_77 = 1.55991491
A73_74_77 = 119.52453651
D45_73_74_77 = 18.86042722
R77_78 = 1.02720281
A74_77_78 = 114.33129227
D73_74_77_78 = 163.33984467
R77_79 = 1.12773639
A74_77_79 = 106.43236812
D73_74_77_79 = 39.53909696
R77_80 = 1.55225774
A74_77_80 = 111.50651833
D73_74_77_80 = 71.81704605
R80_81 = 1.19837660
A77_80_81 = 129.47852621
D74_77_80_81 = 25.16348670
R80_82 = 1.33566127
A77_80_82 = 111.96013283
D74_77_80_82 = 169.04414238
R82_83 = 1.01677936
A80_82_83 = 110.75817754
D77_80_82_83 = 176.06583355
Optimization steps:
6 5.577978000 -0.003761000 2.181549000
6 6.661192000 0.359579000 3.139120000
1 6.466892000 1.242419000 3.758554000
1 6.888299000 -0.545826000 3.904650000
1 7.638797000 0.516542000 2.630773000
6 4.047912000 -0.936883000 0.785767000
6 3.294951000 -1.873588000 0.129915000
6 2.316642000 -1.747447000 -0.806764000
1 3.577638000 -2.912613000 0.308529000
7 3.758556000 0.441119000 0.812773000
1 3.428641000 0.918303000 -0.003203000
6 4.780210000 1.140220000 1.613986000
8 4.934650000 2.291838000 1.556955000
6 5.125676000 -1.233396000 1.769928000
6 5.540836000 -2.563783000 2.056798000
1 4.902892000 -3.289031000 1.506437000
6 6.445924000 -2.919213000 2.982618000
1 6.744962000 -3.930604000 3.189050000
1 7.035316000 -2.146046000 3.483060000
7 1.801783000 -0.496277000 -1.394378000
1 2.214754000 0.434223000 -1.202875000
6 0.717293000 -0.747342000 -2.281604000
6 0.037740000 0.256743000 -3.007364000
6 -0.725802000 1.202231000 -2.148581000
1 -0.663480000 -0.303330000 -3.731062000
1 0.681375000 0.867043000 -3.654027000
6 0.559094000 -2.224738000 -2.198497000
6 -0.504162000 -2.835386000 -3.019467000
1 -1.067810000 -2.053573000 -3.588996000
1 0.002049000 -3.520292000 -3.768828000
6 -1.402759000 -3.734849000 -2.226508000
1 -1.978918000 -4.439875000 -2.850105000
1 -0.844493000 -4.305746000 -1.484470000
6 -2.464147000 -2.958006000 -1.496687000
8 -3.175776000 -3.677196000 -0.576004000
8 -2.842190000 -1.837148000 -1.610119000
1 -3.808406000 -3.217397000 -0.018464000
6 1.456306000 -2.779413000 -1.375443000
6 1.687042000 -4.154142000 -1.065089000
1 2.378595000 -4.343059000 -0.331471000
1 0.755464000 -4.689848000 -0.727221000
1 2.009627000 -4.768666000 -1.944147000
7 -1.814796000 0.805389000 -1.357557000
1 -2.142690000 -0.139297000 -1.301360000
6 -2.305509000 1.877240000 -0.646231000
6 -3.351160000 1.956419000 0.289005000
6 -4.081287000 0.956341000 0.795602000
1 -3.625591000 3.024063000 0.600030000
6 -4.877364000 -1.222839000 1.269890000
8 -4.922637000 -2.420652000 1.135796000
7 -3.773488000 -0.509640000 0.681768000
1 -3.489023000 -0.763666000 -0.209686000
6 -5.190784000 1.052451000 1.814041000
6 -5.700248000 2.356317000 2.258889000
1 -5.031883000 3.168985000 2.095851000
1 -6.723747000 2.596154000 1.811154000
1 -5.814304000 2.205454000 3.391743000
6 -5.646636000 -0.185232000 2.001982000
6 -6.773004000 -0.639819000 2.943475000
1 -6.973103000 -1.660928000 2.888529000
6 -6.557346000 -0.145105000 4.391184000
1 -6.332615000 0.907080000 4.456113000
1 -5.694976000 -0.711740000 4.792153000
6 -1.449930000 3.042143000 -0.986211000
6 -1.712573000 4.433348000 -0.485182000
1 -1.944481000 5.095727000 -1.290620000
1 -2.503296000 4.475835000 0.279901000
1 -0.794530000 4.803496000 -0.095592000
6 -0.529898000 2.519701000 -1.928989000
6 0.512548000 3.319211000 -2.547174000
1 1.161396000 2.683368000 -3.245563000
1 0.077452000 4.073006000 -3.299361000
6 1.487215000 4.140075000 -1.647429000
1 2.007185000 4.872750000 -2.145389000
1 0.864772000 4.566903000 -0.809472000
6 2.484513000 3.216158000 -0.898244000
8 2.876230000 2.121957000 -1.190457000
8 3.163146000 3.874506000 0.045168000
1 3.762710000 3.240202000 0.566725000
6 5.529832000 0.006619000 2.274695000
6 6.581324000 0.407378000 3.240304000
1 6.334340000 1.280503000 3.852989000
1 6.832156000 -0.463144000 3.997377000
1 7.549581000 0.606662000 2.738901000
6 4.037983000 -0.970212000 0.851982000
6 3.327640000 -1.919253000 0.176560000
6 2.339600000 -1.795468000 -0.785674000
1 3.640665000 -2.956323000 0.349317000
7 3.701441000 0.404844000 0.897176000
1 3.359517000 0.881021000 0.084444000
6 4.695235000 1.114762000 1.703076000
8 4.804939000 2.293645000 1.682329000
6 5.128030000 -1.227095000 1.831708000
6 5.590041000 -2.556722000 2.091393000
1 4.986286000 -3.297086000 1.525978000
6 6.511203000 -2.912506000 2.994447000
1 6.828927000 -3.926668000 3.170768000
1 7.087387000 -2.148180000 3.520929000
7 1.819678000 -0.565418000 -1.349626000
1 2.210369000 0.360152000 -1.140576000
6 0.766268000 -0.811667000 -2.246082000
6 0.066215000 0.201530000 -2.987748000
6 -0.715764000 1.152814000 -2.149343000
1 -0.621330000 -0.360355000 -3.710275000
1 0.715820000 0.818663000 -3.630311000
6 0.610674000 -2.261598000 -2.210615000
6 -0.432965000 -2.871931000 -3.061898000
1 -1.013129000 -2.084631000 -3.602577000
1 0.093027000 -3.498500000 -3.838848000
6 -1.313401000 -3.836673000 -2.308948000
1 -1.854832000 -4.533259000 -2.974290000
1 -0.729296000 -4.431994000 -1.595721000
6 -2.401720000 -3.144565000 -1.528373000
8 -3.065490000 -3.956610000 -0.660539000
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