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sqm.out
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--------------------------------------------------------
AMBER SQM VERSION 19
By
Ross C. Walker, Michael F. Crowley, Scott Brozell,
Tim Giese, Andreas W. Goetz,
Tai-Sung Lee and David A. Case
--------------------------------------------------------
--------------------------------------------------------------------------------
QM CALCULATION INFO
--------------------------------------------------------------------------------
| QMMM: Citation for AMBER QMMM Run:
| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008
QMMM: SINGLET STATE CALCULATION
QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 91
| QMMM: *** Selected Hamiltonian ***
| QMMM: AM1
| QMMM: *** Parameter sets in use ***
| QMMM: S : M.J.S.DEWAR et al. INORG. CHEM., 29, 3881, (1990)
| QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)
| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)
| QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)
| QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985)
| QMMM: *** SCF convergence criteria ***
| QMMM: Energy change : 0.1D-09 kcal/mol
| QMMM: Error matrix |FP-PF| : 0.1D+00 au
| QMMM: Density matrix change : 0.5D-06
| QMMM: Maximum number of SCF cycles : 1000
| QMMM: *** Diagonalization Routine Information ***
| QMMM: Pseudo diagonalizations are allowed.
| QMMM: Auto diagonalization routine selection is in use.
| QMMM:
| QMMM: Timing diagonalization routines:
| QMMM: norbs = 173
| QMMM: diag iterations used for timing = 5
| QMMM:
| QMMM: Internal diag routine = 0.068832 seconds
| QMMM: Dspev diag routine = 0.040693 seconds
| QMMM: Dspevd diag routine = 0.015078 seconds
| QMMM: Dspevx diag routine = 0.104619 seconds
| QMMM: Dsyev diag routine = 0.019328 seconds
| QMMM: Dsyevd diag routine = 0.011051 seconds
| QMMM: Dsyevr diag routine = 0.019131 seconds
| QMMM:
| QMMM: Pseudo diag routine = 0.032254 seconds
| QMMM: Pseudo diagonalization appears to be slower than regular
| QMMM: diagonalization. Setting pseudo_diag=0 for optimum performance.
| QMMM:
| QMMM: Using dsyevd routine (diag_routine=6).
QMMM: QM Region Cartesian Coordinates (*=link atom)
QMMM: QM_NO. MM_NO. ATOM X Y Z
QMMM: 1 1 S 28.9910 22.7510 18.5540
QMMM: 2 2 N 23.4520 19.2800 20.1680
QMMM: 3 3 N 25.7820 20.9740 19.7400
QMMM: 4 4 N 27.6220 21.8220 18.4070
QMMM: 5 5 N 20.3150 12.5300 23.9720
QMMM: 6 6 H 19.4480 13.0050 24.1900
QMMM: 7 7 O 21.3670 10.5250 23.9560
QMMM: 8 8 C 21.5910 15.9450 21.3030
QMMM: 9 9 H 20.5460 16.2750 21.2480
QMMM: 10 10 C 21.5480 14.4870 20.7600
QMMM: 11 11 H 22.4880 14.1080 20.3390
QMMM: 12 12 H 20.9330 14.5860 19.8570
QMMM: 13 13 C 20.8060 13.4540 21.6070
QMMM: 14 14 H 19.7430 13.7100 21.5170
QMMM: 15 15 H 20.9400 12.4840 21.1130
QMMM: 16 16 C 21.1640 13.4120 23.0670
QMMM: 17 17 H 22.1610 12.9560 23.0370
QMMM: 18 18 C 21.2730 14.8940 23.6960
QMMM: 19 19 H 21.6250 14.7910 24.7300
QMMM: 20 20 H 20.2180 15.1930 23.6740
QMMM: 21 21 C 22.1150 16.0000 22.8020
QMMM: 22 22 H 22.0440 17.0180 23.2030
QMMM: 23 23 H 23.1570 15.6930 22.9530
QMMM: 24 24 C 22.4680 16.8600 20.3720
QMMM: 25 25 H 23.4490 16.3700 20.3360
QMMM: 26 26 H 21.9710 16.7480 19.4010
QMMM: 27 27 C 22.6790 18.2720 20.9660
QMMM: 28 28 H 21.6610 18.6310 21.1600
QMMM: 29 29 H 23.2160 18.2800 21.9220
QMMM: 30 30 C 24.5160 18.8460 19.2270
QMMM: 31 31 H 24.1540 18.1170 18.4920
QMMM: 32 32 H 25.2170 18.1750 19.7400
QMMM: 33 33 C 25.2490 20.1410 18.6610
QMMM: 34 34 H 26.0270 19.8200 17.9580
QMMM: 35 35 H 24.5460 20.7920 18.1290
QMMM: 36 36 C 24.6660 21.5300 20.5930
QMMM: 37 37 H 23.8760 22.0450 20.0330
QMMM: 38 38 H 24.9170 22.2620 21.3710
QMMM: 39 39 C 24.0310 20.2450 21.1900
QMMM: 40 40 H 24.8420 19.7310 21.7200
QMMM: 41 41 H 23.1650 20.4610 21.8270
QMMM: 42 42 C 26.9690 21.7090 19.6090
QMMM: 43 43 C 27.6110 22.3330 20.7340
QMMM: 44 44 C 27.3510 22.1880 22.0980
QMMM: 45 45 H 26.5780 21.4790 22.3800
QMMM: 46 46 C 28.1930 22.8300 23.0300
QMMM: 47 47 H 27.9490 22.7160 24.0820
QMMM: 48 48 C 29.1770 23.7780 22.5460
QMMM: 49 49 H 29.7510 24.2550 23.3350
QMMM: 50 50 C 29.4020 23.8980 21.1450
QMMM: 51 51 H 30.2550 24.4480 20.7570
QMMM: 52 52 C 28.7270 23.0410 20.2780
QMMM: 53 53 C 20.4380 11.1810 24.2780
QMMM: 54 54 C 19.2650 10.6080 24.8940
QMMM: 55 55 C 18.1750 11.3330 25.4010
QMMM: 56 56 C 17.3750 10.4090 26.1630
QMMM: 57 57 C 17.9380 9.1680 26.0460
QMMM: 58 58 N 19.0730 9.2640 25.3410
QMMM: 59 59 C 16.1220 10.5830 26.8140
QMMM: 60 60 C 15.5050 9.4510 27.3870
QMMM: 61 61 C 16.1550 8.2060 27.3230
QMMM: 62 62 C 17.3440 8.0390 26.6140
QMMM: 63 63 H 17.9150 12.3750 25.2580
QMMM: 64 64 H 19.8750 8.6500 25.3340
QMMM: 65 65 H 15.6330 11.5530 26.8080
QMMM: 66 66 H 14.6130 9.6250 27.9810
QMMM: 67 67 H 15.8290 7.3090 27.8410
QMMM: 68 68 H 17.8980 7.1090 26.5270
--------------------------------------------------------------------------------
RESULTS
--------------------------------------------------------------------------------
iter sqm energy rms gradient
---- ------------------- -----------------------
xmin 10 68.3925 kcal/mol 0.5546 kcal/(mol*A)
xmin 20 67.1990 kcal/mol 0.5774 kcal/(mol*A)
xmin 30 66.7423 kcal/mol 0.1859 kcal/(mol*A)
xmin 40 66.5672 kcal/mol 0.1091 kcal/(mol*A)
xmin 50 66.5468 kcal/mol 0.0321 kcal/(mol*A)
xmin 60 66.5175 kcal/mol 0.0594 kcal/(mol*A)
xmin 70 66.5140 kcal/mol 0.0669 kcal/(mol*A)
xmin 80 66.5089 kcal/mol 0.0173 kcal/(mol*A)
xmin 90 66.5062 kcal/mol 0.0160 kcal/(mol*A)
xmin 100 66.5056 kcal/mol 0.0060 kcal/(mol*A)
xmin 110 66.5046 kcal/mol 0.0097 kcal/(mol*A)
xmin 120 66.5043 kcal/mol 0.0022 kcal/(mol*A)
xmin 130 66.5041 kcal/mol 0.0037 kcal/(mol*A)
xmin 140 66.5039 kcal/mol 0.0051 kcal/(mol*A)
xmin 150 66.5038 kcal/mol 0.0042 kcal/(mol*A)
xmin 160 66.5037 kcal/mol 0.0079 kcal/(mol*A)
xmin 170 66.5037 kcal/mol 0.0035 kcal/(mol*A)
xmin 180 66.5037 kcal/mol 0.0021 kcal/(mol*A)
xmin 190 66.5037 kcal/mol 0.0010 kcal/(mol*A)
... geometry converged !
Final MO eigenvalues (eV):
-41.5626 -40.8182 -40.3494 -39.6350 -38.8105 -37.5110 -36.9784 -35.8694
-35.0148 -33.0925 -32.5082 -32.0643 -31.8068 -31.6789 -30.9290 -30.1224
-29.9232 -28.8403 -26.9444 -25.1597 -24.9456 -24.1298 -23.8561 -23.7947
-23.2266 -22.7600 -22.1482 -21.8960 -21.4101 -21.1385 -20.4989 -20.2414
-19.2679 -18.9970 -17.9288 -17.8025 -17.3872 -17.3408 -16.8474 -16.5607
-16.3174 -16.2263 -16.0798 -15.9658 -15.8957 -15.8155 -15.5778 -15.3193
-15.2220 -15.1195 -15.0989 -14.9048 -14.8009 -14.7845 -14.6441 -14.4296
-14.2448 -14.1041 -13.9557 -13.7447 -13.5884 -13.2810 -13.1511 -12.9988
-12.8917 -12.7010 -12.6582 -12.6343 -12.3782 -12.2596 -12.1870 -12.1515
-12.1145 -12.0076 -11.9112 -11.7837 -11.6615 -11.5913 -11.3793 -11.2484
-11.2434 -11.0264 -10.8839 -10.8133 -10.0537 -9.8506 -9.8210 -9.2644
-9.0155 -8.7019 -8.3578 -0.3591 -0.3119 0.1145 0.6075 0.7049
0.9665 1.0103 1.1263 1.5445 2.1787 2.3324 2.3515 2.5864
2.6523 2.8976 3.2809 3.3191 3.4423 3.4577 3.5263 3.5899
3.6125 3.6916 3.7861 3.8335 3.8420 3.8507 3.9008 3.9198
3.9658 3.9806 4.0368 4.0884 4.1188 4.1267 4.1435 4.1599
4.2002 4.2335 4.2525 4.2972 4.3564 4.4025 4.4298 4.4464
4.4544 4.4750 4.4876 4.5624 4.5798 4.6330 4.6968 4.7159
4.7343 4.7649 4.8005 4.8135 4.8356 4.8816 4.9369 4.9639
4.9920 5.0042 5.1047 5.1495 5.1743 5.2600 5.3176 5.3944
5.3963 5.5291 5.5849 5.6681 5.7165 5.7964 5.9895 6.0405
6.0759 6.1896 6.2060 6.3629 6.9758
Heat of formation = 66.50368985 kcal/mol ( 2.88381639 eV)
Total SCF energy = -128863.02706296 kcal/mol ( -5587.92017098 eV)
Electronic energy = -1092099.93016451 kcal/mol ( -47357.00664171 eV)
Core-core repulsion = 963236.90310155 kcal/mol ( 41769.08647073 eV)
Atomic Charges for Step 1 :
Atom Element Mulliken Charge
1 S 0.490
2 N -0.256
3 N -0.192
4 N -0.329
5 N -0.368
6 H 0.227
7 O -0.384
8 C -0.106
9 H 0.089
10 C -0.152
11 H 0.087
12 H 0.085
13 C -0.170
14 H 0.078
15 H 0.092
16 C 0.024
17 H 0.133
18 C -0.170
19 H 0.092
20 H 0.078
21 C -0.153
22 H 0.082
23 H 0.087
24 C -0.158
25 H 0.082
26 H 0.098
27 C -0.065
28 H 0.088
29 H 0.054
30 C -0.074
31 H 0.097
32 H 0.064
33 C -0.065
34 H 0.105
35 H 0.089
36 C -0.066
37 H 0.082
38 H 0.097
39 C -0.068
40 H 0.062
41 H 0.093
42 C 0.058
43 C -0.113
44 C -0.064
45 H 0.146
46 C -0.145
47 H 0.135
48 C -0.107
49 H 0.135
50 C -0.098
51 H 0.141
52 C -0.314
53 C 0.369
54 C -0.084
55 C -0.155
56 C -0.101
57 C 0.016
58 N -0.176
59 C -0.075
60 C -0.160
61 C -0.102
62 C -0.146
63 H 0.153
64 H 0.271
65 H 0.134
66 H 0.132
67 H 0.132
68 H 0.137
Total Mulliken Charge = -0.000
X Y Z TOTAL
QM DIPOLE -1.502 2.073 2.493 3.573
Final Structure
QMMM: QM Region Cartesian Coordinates (*=link atom)
QMMM: QM_NO. MM_NO. ATOM X Y Z
QMMM: 1 1 S 28.5216 22.6877 17.8959
QMMM: 2 2 N 23.9030 18.9940 20.8141
QMMM: 3 3 N 26.2114 20.6585 20.2149
QMMM: 4 4 N 27.4223 21.5289 18.2621
QMMM: 5 5 N 19.6800 12.7485 23.7180
QMMM: 6 6 H 18.8493 13.1904 24.0279
QMMM: 7 7 O 20.9216 10.8147 23.6224
QMMM: 8 8 C 21.6750 16.0486 21.7873
QMMM: 9 9 H 20.8468 16.7687 22.0422
QMMM: 10 10 C 21.0878 14.9247 20.9436
QMMM: 11 11 H 21.9102 14.2332 20.6211
QMMM: 12 12 H 20.6266 15.3555 20.0164
QMMM: 13 13 C 20.0367 14.1471 21.7050
QMMM: 14 14 H 19.1772 14.8211 21.9580
QMMM: 15 15 H 19.6441 13.3218 21.0560
QMMM: 16 16 C 20.6363 13.5572 22.9943
QMMM: 17 17 H 21.5025 12.8858 22.7052
QMMM: 18 18 C 21.1903 14.7085 23.8532
QMMM: 19 19 H 21.6485 14.2972 24.7899
QMMM: 20 20 H 20.3565 15.3951 24.1536
QMMM: 21 21 C 22.2376 15.4834 23.0830
QMMM: 22 22 H 22.6173 16.3212 23.7246
QMMM: 23 23 H 23.1079 14.8140 22.8524
QMMM: 24 24 C 22.7403 16.7854 20.9896
QMMM: 25 25 H 23.6462 16.1326 20.8871
QMMM: 26 26 H 22.3496 16.9860 19.9568
QMMM: 27 27 C 23.1208 18.1030 21.6627
QMMM: 28 28 H 22.1747 18.6539 21.9337
QMMM: 29 29 H 23.6647 17.8705 22.6266
QMMM: 30 30 C 25.1665 18.4108 20.3873
QMMM: 31 31 H 24.9309 17.5213 19.7381
QMMM: 32 32 H 25.7777 18.0490 21.2652
QMMM: 33 33 C 26.0270 19.3744 19.5450
QMMM: 34 34 H 27.0402 18.9064 19.4036
QMMM: 35 35 H 25.5482 19.4943 18.5309
QMMM: 36 36 C 24.9328 21.2612 20.5872
QMMM: 37 37 H 24.3418 21.5692 19.6769
QMMM: 38 38 H 25.1395 22.1821 21.2000
QMMM: 39 39 C 24.0765 20.3004 21.4351
QMMM: 40 40 H 24.5354 20.2185 22.4638
QMMM: 41 41 H 23.0576 20.7667 21.5467
QMMM: 42 42 C 27.0825 21.5650 19.5496
QMMM: 43 43 C 27.7619 22.6376 20.3080
QMMM: 44 44 C 27.6797 22.9595 21.6654
QMMM: 45 45 H 27.0373 22.3712 22.3375
QMMM: 46 46 C 28.4331 24.0203 22.1480
QMMM: 47 47 H 28.3826 24.2889 23.2136
QMMM: 48 48 C 29.2687 24.7580 21.2916
QMMM: 49 49 H 29.8526 25.5965 21.7005
QMMM: 50 50 C 29.3697 24.4394 19.9455
QMMM: 51 51 H 30.0299 25.0140 19.2798
QMMM: 52 52 C 28.6210 23.3716 19.4432
QMMM: 53 53 C 19.8873 11.4156 23.9893
QMMM: 54 54 C 18.8204 10.7114 24.7434
QMMM: 55 55 C 17.6027 11.1900 25.2388
QMMM: 56 56 C 16.9483 10.0863 25.8926
QMMM: 57 57 C 17.8309 8.9459 25.7594
QMMM: 58 58 N 18.9606 9.3505 25.0585
QMMM: 59 59 C 15.7311 9.9383 26.5662
QMMM: 60 60 C 15.4024 8.7004 27.0891
QMMM: 61 61 C 16.2675 7.5942 26.9552
QMMM: 62 62 C 17.4800 7.6930 26.2981
QMMM: 63 63 H 17.2066 12.1977 25.1571
QMMM: 64 64 H 19.7413 8.7996 24.8085
QMMM: 65 65 H 15.0542 10.7979 26.6725
QMMM: 66 66 H 14.4496 8.5655 27.6217
QMMM: 67 67 H 15.9634 6.6287 27.3878
QMMM: 68 68 H 18.1490 6.8284 26.1971
--------- Calculation Completed ----------