-------------------------------------------------------- AMBER SQM VERSION 1.0 By Ross C. Walker (SDSC) and David A. Case (Rutgers) -------------------------------------------------------- -------------------------------------------------------------------------------- 3.1 QM CALCULATION INFO -------------------------------------------------------------------------------- QMMM: SINGLET STATE CALCULATION QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 90 | QMMM: Citation for AMBER QMMM Run: | QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 | QMMM: Parameter sets in use: | QMMM: P : M.J.S.DEWAR et al. THEOCHEM, 187,1, (1989) | QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) | 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: *** Diagonalization Routine Information *** | QMMM: Pseudo diagonalizations are allowed. | QMMM: Auto diagonalization routine selection is disabled. | QMMM: Using internal diagonalization routine (diag_routine=1). QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1 P 1.3380 -9.9750 -1.5400 QMMM: 2 2 P -0.5130 -9.3900 -3.5540 QMMM: 3 3 P -1.1410 -11.9730 -3.4110 QMMM: 4 4 C 3.2020 -8.6720 -0.2840 QMMM: 5 5 O 1.8560 -8.6890 -0.7300 QMMM: 6 6 C 3.4660 -9.6920 0.8280 QMMM: 7 7 O 4.8060 -9.5030 1.3310 QMMM: 8 8 C 2.5130 -9.5430 2.0130 QMMM: 9 9 O 2.3250 -10.8140 2.6630 QMMM: 10 10 C 3.2830 -8.6350 2.9540 QMMM: 11 11 O 2.8120 -8.7820 4.2900 QMMM: 12 12 C 4.7200 -9.1110 2.7230 QMMM: 13 13 N 7.6830 -6.9640 6.2310 QMMM: 14 14 O 2.2640 -10.5630 -2.5450 QMMM: 15 15 O 0.2430 -8.2910 -4.2280 QMMM: 16 16 O -0.5100 -12.2680 -2.0850 QMMM: 17 17 C 6.8400 -8.0530 6.3320 QMMM: 18 18 N 6.7550 -8.6360 7.5480 QMMM: 19 19 O 0.9780 -10.9990 -0.3500 QMMM: 20 20 O -2.0300 -8.8900 -3.3950 QMMM: 21 21 O -2.7250 -11.8670 -3.2980 QMMM: 22 22 N 6.1450 -8.5280 5.3340 QMMM: 23 23 N -0.6220 -10.7860 -4.3320 QMMM: 24 24 O -0.1130 -9.5580 -2.0290 QMMM: 25 25 O -1.0500 -13.2680 -4.3420 QMMM: 26 26 C 6.3200 -7.8400 4.1810 QMMM: 27 27 C 7.1270 -6.7480 3.9550 QMMM: 28 28 C 7.8960 -6.2370 5.0680 QMMM: 29 29 O 8.6590 -5.2760 5.0360 QMMM: 30 30 N 7.0430 -6.3210 2.6550 QMMM: 31 31 C 6.1910 -7.1550 2.0930 QMMM: 32 32 N 5.7080 -8.0820 2.9840 QMMM: 33 33 H 8.1950 -6.6410 7.0330 QMMM: 34 34 H 7.2560 -8.3200 8.3620 QMMM: 35 35 H 6.1320 -9.4280 7.6410 QMMM: 36 36 H -1.1080 -10.7130 -5.2110 QMMM: 37 37 H 2.6210 -9.7370 4.3960 QMMM: 38 38 H 1.8080 -11.3590 2.0360 QMMM: 39 39 H 5.8900 -7.1330 1.0540 QMMM: 40 40 H 4.9730 -9.9840 3.3360 QMMM: 41 41 H 3.1620 -7.5870 2.6550 QMMM: 42 42 H 1.5190 -9.1550 1.7730 QMMM: 43 43 H 3.4200 -10.7060 0.4160 QMMM: 44 44 H 3.8770 -8.8460 -1.1300 QMMM: 45 45 H 3.4230 -7.6600 0.0700 QMMM: 46 46 H 0.5080 -11.7650 -0.7700 QMMM: 47 47 H -2.0550 -7.9440 -3.1560 QMMM: 48 48 H -3.1220 -12.4900 -2.6640 QMMM: 49 49 H -1.1390 -14.1050 -3.8530 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- sqm energy: 10 -740.9386 1.143789 sqm energy: 20 -744.9078 0.786974 sqm energy: 30 -746.2552 1.049247 sqm energy: 40 -746.6211 0.120266 sqm energy: 50 -746.6415 0.011487 sqm energy: 60 -746.6422 0.000313 Final SCF energy is -746.642248739896 Atomic Charges for Step 1 : Atom Element Mulliken Charge 1 P 2.787 2 P 2.867 3 P 2.733 4 C -0.002 5 O -0.754 6 C -0.047 7 O -0.258 8 C -0.025 9 O -0.325 10 C 0.015 11 O -0.296 12 C 0.116 13 N -0.349 14 O -1.099 15 O -1.113 16 O -1.160 17 C 0.241 18 N -0.332 19 O -0.850 20 O -0.834 21 O -0.810 22 N -0.246 23 N -1.379 24 O -1.282 25 O -0.811 26 C 0.084 27 C -0.247 28 C 0.399 29 O -0.322 30 N -0.053 31 C -0.102 32 N -0.177 33 H 0.249 34 H 0.207 35 H 0.229 36 H 0.264 37 H 0.226 38 H 0.236 39 H 0.203 40 H 0.173 41 H 0.143 42 H 0.120 43 H 0.126 44 H 0.117 45 H 0.124 46 H 0.328 47 H 0.297 48 H 0.294 49 H 0.296 Total Mulliken Charge = 0.000 Final Structure QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: QM_NO. MM_NO. ATOM X Y Z QMMM: 1 1 P 2.2224 -10.7142 -1.4773 QMMM: 2 2 P 0.4796 -8.8610 -3.4666 QMMM: 3 3 P -1.3406 -11.2233 -4.0480 QMMM: 4 4 C 3.8062 -10.0113 0.4481 QMMM: 5 5 O 2.6465 -9.7179 -0.3009 QMMM: 6 6 C 3.4441 -10.6475 1.7992 QMMM: 7 7 O 4.5081 -10.3966 2.7214 QMMM: 8 8 C 2.1337 -10.1056 2.4095 QMMM: 9 9 O 1.1959 -11.1466 2.5893 QMMM: 10 10 C 2.5189 -9.5595 3.8009 QMMM: 11 11 O 2.0979 -10.3585 4.8754 QMMM: 12 12 C 4.0850 -9.5076 3.7691 QMMM: 13 13 N 7.8290 -6.0886 5.0194 QMMM: 14 14 O 3.2683 -11.4766 -2.1181 QMMM: 15 15 O 1.2173 -7.9156 -4.2799 QMMM: 16 16 O -0.9220 -12.0784 -2.9307 QMMM: 17 17 C 7.5902 -7.3807 5.5274 QMMM: 18 18 N 8.5348 -7.9025 6.4379 QMMM: 19 19 O 1.0675 -11.4957 -0.7321 QMMM: 20 20 O -0.3850 -8.1072 -2.3527 QMMM: 21 21 O -2.8923 -10.8721 -3.9121 QMMM: 22 22 N 6.5502 -8.1702 5.1598 QMMM: 23 23 N -0.4912 -9.8799 -4.2599 QMMM: 24 24 O 1.3857 -9.7603 -2.4678 QMMM: 25 25 O -1.3234 -12.0310 -5.4265 QMMM: 26 26 C 5.7488 -7.6337 4.1704 QMMM: 27 27 C 5.9222 -6.3337 3.5728 QMMM: 28 28 C 7.0244 -5.4997 4.0043 QMMM: 29 29 O 7.3349 -4.3660 3.6130 QMMM: 30 30 N 4.9323 -6.1010 2.6139 QMMM: 31 31 C 4.1764 -7.2106 2.6213 QMMM: 32 32 N 4.6084 -8.1804 3.5665 QMMM: 33 33 H 8.6388 -5.5813 5.3040 QMMM: 34 34 H 8.9362 -7.2461 7.0692 QMMM: 35 35 H 8.2795 -8.7719 6.8554 QMMM: 36 36 H -0.5633 -9.5657 -5.2121 QMMM: 37 37 H 2.1376 -11.2853 4.5999 QMMM: 38 38 H 0.8558 -11.3734 1.7109 QMMM: 39 39 H 3.2983 -7.3896 1.9899 QMMM: 40 40 H 4.5304 -9.9370 4.7161 QMMM: 41 41 H 2.0605 -8.5517 3.9914 QMMM: 42 42 H 1.7004 -9.2865 1.7750 QMMM: 43 43 H 3.3965 -11.7690 1.7054 QMMM: 44 44 H 4.4737 -10.6978 -0.1423 QMMM: 45 45 H 4.3310 -9.0301 0.6253 QMMM: 46 46 H 0.4061 -11.9881 -1.2276 QMMM: 47 47 H -0.0850 -7.2398 -2.0900 QMMM: 48 48 H -3.3515 -11.2602 -3.1691 QMMM: 49 49 H -1.1903 -12.9753 -5.3645 --------- Calculation Completed ----------