******************************************************************************* ** Site#: 9872 For non-commercial use only Version 17.239W 64BITS ** ******************************************************************************* ** Cite this program as: MOPAC2016, Version: 17.239W, James J. P. Stewart, ** ** Stewart Computational Chemistry, web: HTTP://OpenMOPAC.net. Days left: 361** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM7 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Thu Aug 31 21:51:47 2017 * * GEO-OK - OVERRIDE INTERATOMIC DISTANCE AND OTHER SAFETY CHECKS * INVERT - REVERSE ALL OPTIMIZATION FLAGS * GEO_DAT - DATA SET GEOMETRY IS IN FILE "../TS/STEP 1-2.ARC" * MOZYME - USE LOCALIZED M.O.s IN SOLVING THE SCF EQUATIONS * * * * CHARGE ON SYSTEM = -1 * * * * EPS= 78.40 - USE ANDREAS KLAMT'S COSMO IMPLICIT SOLVATION MODEL * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED * FORCETS - VERIFY THAT TRANSITION STATE IS GENUINE * T= - A TIME OF 1.0 WEEKS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * OUTPUT - REDUCE OUTPUT, BUT PRINT: * N - NORMAL COORDINATES) * ISOTOPE - FORCE MATRIX WRITTEN TO DISK (CHAN. 9 ) ******************************************************************************* invert output xyz EPS=78.4 geo-ok GEO_DAT="../TS/Step 1-2.arc" T=1W CHARGE=-1 MOZYME FORCETS output(N) isotope Verify that the Chymotrypsin Step 1-2 transition state is valid General Reference for PM7: "Optimization of Parameters for Semiempirical Methods VI: More Modifications to the NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013) http://www.springerlink.com/openurl.asp?genre=article&id=doi:10.1007/s00894-012-1667-x Empirical Formula: C1115 H2449 N302 O704 S16 = 4586 atoms Ion Atom No. Label Charge (Distances are between charged sites predicted by Lewis structure theory) 1 N 144 (ATOM 144 N SER E 11) +1 (2.5 Angstroms from anion O 214, Label: ATOM 214 OE2 GLU F 20) 2 N 148 (ATOM 148 N ILE F 16) +1 (2.6 Angstroms from anion O 2727, Label: ATOM 2727 OD2 ASP G 194) 3 C 2141 (ATOM 2141 CZ ARG G 154) +1 (4.4 Angstroms from anion O 229, Label: ATOM 229 OE2 GLU F 21) 1 O 214 (ATOM 214 OE2 GLU F 20) -1 (2.5 Angstroms from cation N 144, Label: ATOM 144 N SER E 11) 2 O 229 (ATOM 229 OE2 GLU F 21) -1 (4.4 Angstroms from cation C 2141, Label: ATOM 2141 CZ ARG G 154) 3 O 1445 (ATOM 1445 OD2 ASP F 102) -1 4 O 2727 (ATOM 2727 OD2 ASP G 194) -1 (2.6 Angstroms from cation N 148, Label: ATOM 148 N ILE F 16) COMPUTED CHARGE ON SYSTEM: -1, THIS AGREES WITH THE CHARGE DEFINED BY KEYWORD "CHARGE" HEAT OF FORMATION = -47881.807917 KCALS/MOLE GRADIENT NORM = 0.51552 TIME FOR SCF CALCULATION = 5008.30 TIME FOR DERIVATIVES = 1760.97 FIRST DERIVATIVES WILL BE USED IN THE CALCULATION OF SECOND DERIVATIVES ESTIMATED TIME TO COMPLETE CALCULATION = 162462.56 SECONDS STEP: 1 TIME = 2612.08 SECS, INTEGRAL = 2612.08 TIME LEFT: 595418.65 STEP: 2 RESTART FILE WRITTEN, INTEGRAL = 5737.70 TIME LEFT: 592293.02 STEP: 3 TIME = 1883.00 SECS, INTEGRAL = 7620.70 TIME LEFT: 590410.02 STEP: 4 TIME = 3847.72 SECS, INTEGRAL = 11468.42 TIME LEFT: 586562.30 STEP: 5 RESTART FILE WRITTEN, INTEGRAL = 13564.92 TIME LEFT: 584465.80 STEP: 6 TIME = 1405.62 SECS, INTEGRAL = 14970.55 TIME LEFT: 583060.18 STEP: 7 TIME = 2009.61 SECS, INTEGRAL = 16980.16 TIME LEFT: 581050.57 STEP: 8 TIME = 1617.41 SECS, INTEGRAL = 18597.57 TIME LEFT: 579433.16 STEP: 9 TIME = 2125.17 SECS, INTEGRAL = 20722.74 TIME LEFT: 577307.98 STEP: 10 RESTART FILE WRITTEN, INTEGRAL = 22820.34 TIME LEFT: 575210.39 STEP: 11 TIME = 1545.27 SECS, INTEGRAL = 24365.60 TIME LEFT: 573665.12 STEP: 12 TIME = 1862.12 SECS, INTEGRAL = 26227.73 TIME LEFT: 571803.00 MOLECULAR WEIGHT =31867.17 ROTATIONAL CONSTANTS IN CM(-1) A = 0.00000350 B = 0.00000292 C = 0.00000256 PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2 A = 8006375.2899 B = 9598211.0004 C = 10916835.5069 HEAT OF FORMATION = -47881.782191 KCALS/MOLE ZERO POINT ENERGY 11.495 KCAL/MOL NOTE: SYSTEM IS NOT A GROUND STATE, THEREFORE ZERO POINT ENERGY IS NOT MEANINGFULL. ZERO POINT ENERGY PRINTED DOES NOT INCLUDE THE 1 IMAGINARY FREQUENCIES Atoms used in the FORCETS calculation 1 N(ATOM 760 NE2 HIS F 57) 29.77837729 +1 3.06107425 +1 34.38893927 +1 2 O(ATOM 2737 OG SER G 195) 27.40192758 +1 2.70617680 +1 35.29349909 +1 3 H(ATOM 2742 HG SER G 195) 28.57565418 +1 2.64939300 +1 34.96870867 +1 4 C(ATOM 3485 C TRP C 252) 26.97737478 +1 1.35579026 +1 36.21979109 +1 NORMAL COORDINATE ANALYSIS (Total motion = 1 Angstrom) Root No. 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 8 -1035.0 264.2 370.7 423.5 457.6 557.4 680.6 890.8 1 -0.1501 0.0067 -0.0348 0.2096 0.0224 0.0056 0.1077 0.0635 2 -0.0022 0.0214 0.0008 0.0783 0.0245 0.0117 -0.0260 -0.0011 3 -0.0110 0.0913 -0.1256 0.4532 0.0952 0.1347 -0.1711 -0.0370 4 -0.1920 -0.1242 0.0278 0.1561 -0.0427 -0.0747 0.3417 0.1424 5 -0.0243 0.1131 0.2199 0.0102 -0.2576 0.4445 0.1064 -0.0842 6 0.0644 0.1201 -0.0584 -0.1358 0.0265 0.1650 -0.1953 0.1782 7 0.5768 0.0484 -0.0115 0.1465 -0.0885 -0.0660 0.1588 0.0314 8 -0.0050 0.3969 0.4103 0.0463 0.2351 -0.1181 0.0088 0.0334 9 -0.0933 0.5658 -0.2866 -0.0741 -0.1439 -0.0807 0.1053 -0.0142 10 0.0039 -0.0028 -0.0086 -0.0041 0.0361 0.0066 0.0243 -0.0097 11 0.0517 0.0059 -0.1064 -0.0921 0.2531 0.1978 0.1356 0.3916 12 -0.0326 -0.0009 0.0902 0.0717 -0.2349 -0.1113 -0.1418 0.5003 Root No. 9 10 11 12 9 10 11 12 942.8 1108.6 1147.7 1196.9 1 0.1199 -0.2279 -0.1969 0.4342 2 -0.0060 0.7420 -0.1144 0.1490 3 -0.0451 -0.0431 0.0841 -0.1660 4 0.2531 0.1200 0.0320 -0.2848 5 -0.0602 0.0048 0.0242 0.0139 6 0.5098 0.0022 -0.0972 -0.0409 7 0.0641 -0.0239 -0.0330 0.0356 8 0.0214 -0.0291 -0.0031 -0.0262 9 -0.0512 0.0263 0.0238 -0.0215 10 0.1051 0.0564 0.6081 0.1736 11 -0.1649 0.0041 0.0018 -0.0024 12 -0.0883 -0.0007 0.0619 0.0192 MASS-WEIGHTED COORDINATE ANALYSIS (NORMAL COORDINATES) Root No. 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 8 -1035.0 264.2 370.7 423.5 457.6 557.4 680.6 890.8 1 -0.2518 0.0099 -0.0637 0.3633 0.0424 0.0102 0.2112 0.0881 2 -0.0038 0.0316 0.0015 0.1356 0.0465 0.0215 -0.0510 -0.0015 3 -0.0185 0.1350 -0.2296 0.7856 0.1802 0.2476 -0.3357 -0.0513 4 -0.2982 -0.1702 0.0470 0.2507 -0.0749 -0.1271 0.6206 0.1830 5 -0.0377 0.1550 0.3722 0.0164 -0.4518 0.7565 0.1933 -0.1082 6 0.1001 0.1645 -0.0989 -0.2180 0.0465 0.2808 -0.3548 0.2290 7 0.8960 0.0663 -0.0195 0.2351 -0.1552 -0.1123 0.2884 0.0403 8 -0.0078 0.5437 0.6945 0.0744 0.4123 -0.2010 0.0159 0.0429 9 -0.1449 0.7750 -0.4852 -0.1190 -0.2524 -0.1373 0.1912 -0.0182 10 0.0069 -0.0044 -0.0168 -0.0075 0.0731 0.0130 0.0509 -0.0144 11 0.0927 0.0094 -0.2079 -0.1707 0.5123 0.3886 0.2843 0.5808 12 -0.0585 -0.0015 0.1762 0.1328 -0.4754 -0.2186 -0.2973 0.7420 Root No. 9 10 11 12 9 10 11 12 942.8 1108.6 1147.7 1196.9 1 0.2009 -0.2890 -0.2794 0.7378 2 -0.0100 0.9407 -0.1623 0.2531 3 -0.0756 -0.0547 0.1193 -0.2820 4 0.3928 0.1409 0.0420 -0.4481 5 -0.0935 0.0056 0.0318 0.0218 6 0.7911 0.0026 -0.1277 -0.0643 7 0.0995 -0.0281 -0.0434 0.0560 8 0.0332 -0.0342 -0.0040 -0.0412 9 -0.0795 0.0309 0.0313 -0.0338 10 0.1883 0.0764 0.9223 0.3153 11 -0.2953 0.0056 0.0027 -0.0043 12 -0.1582 -0.0009 0.0939 0.0349 ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 32999.61 SECONDS == MOPAC DONE ==