******************************************************************************* ** 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 21:53:05 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 1-3.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 1-3.arc" T=1W CHARGE=-1 MOZYME FORCETS output(N) isotope Verify that the Chymotrypsin Step 1-3 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) 4 O 2737 (ATOM 2737 OG SER G 195) +1 (2.4 Angstroms from anion O 3486, Label: ATOM 3486 O TRP C 252) 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 (6.2 Angstroms from cation O 2737, Label: ATOM 2737 OG SER G 195) 4 O 2727 (ATOM 2727 OD2 ASP G 194) -1 (2.6 Angstroms from cation N 148, Label: ATOM 148 N ILE F 16) 5 O 3486 (ATOM 3486 O TRP C 252) -1 (2.4 Angstroms from cation O 2737, Label: ATOM 2737 OG SER G 195) COMPUTED CHARGE ON SYSTEM: -1, THIS AGREES WITH THE CHARGE DEFINED BY KEYWORD "CHARGE" HEAT OF FORMATION = -47863.890017 KCALS/MOLE GRADIENT NORM = 34.97300 TIME FOR SCF CALCULATION = 3069.61 TIME FOR DERIVATIVES = 1046.02 FIRST DERIVATIVES WILL BE USED IN THE CALCULATION OF SECOND DERIVATIVES ESTIMATED TIME TO COMPLETE CALCULATION = 222244.17 SECONDS STEP: 1 TIME = 1426.33 SECS, INTEGRAL = 1426.33 TIME LEFT: 599258.04 STEP: 2 TIME = 1073.36 SECS, INTEGRAL = 2499.69 TIME LEFT: 598184.68 STEP: 3 TIME = 2517.44 SECS, INTEGRAL = 5017.12 TIME LEFT: 595667.24 STEP: 4 RESTART FILE WRITTEN, INTEGRAL = 6362.94 TIME LEFT: 594321.43 STEP: 5 TIME = 1596.02 SECS, INTEGRAL = 7958.96 TIME LEFT: 592725.41 STEP: 6 TIME = 1239.33 SECS, INTEGRAL = 9198.29 TIME LEFT: 591486.08 STEP: 7 TIME = 1750.16 SECS, INTEGRAL = 10948.45 TIME LEFT: 589735.92 STEP: 8 TIME = 1668.64 SECS, INTEGRAL = 12617.09 TIME LEFT: 588067.28 STEP: 9 RESTART FILE WRITTEN, INTEGRAL = 13730.63 TIME LEFT: 586953.73 STEP: 10 TIME = 2307.76 SECS, INTEGRAL = 16038.39 TIME LEFT: 584645.98 STEP: 11 TIME = 1961.78 SECS, INTEGRAL = 18000.17 TIME LEFT: 582684.20 STEP: 12 TIME = 1289.22 SECS, INTEGRAL = 19289.39 TIME LEFT: 581394.98 STEP: 13 TIME = 1877.90 SECS, INTEGRAL = 21167.29 TIME LEFT: 579517.08 STEP: 14 RESTART FILE WRITTEN, INTEGRAL = 24138.61 TIME LEFT: 576545.76 STEP: 15 TIME = 1006.84 SECS, INTEGRAL = 25145.45 TIME LEFT: 575538.91 STEP: 16 TIME = 1488.84 SECS, INTEGRAL = 26634.29 TIME LEFT: 574050.08 STEP: 17 TIME = 1645.28 SECS, INTEGRAL = 28279.57 TIME LEFT: 572404.80 STEP: 18 TIME = 1193.93 SECS, INTEGRAL = 29473.50 TIME LEFT: 571210.87 STEP: 19 RESTART FILE WRITTEN, INTEGRAL = 30972.51 TIME LEFT: 569711.86 STEP: 20 TIME = 7366.09 SECS, INTEGRAL = 38338.59 TIME LEFT: 562345.77 STEP: 21 RESTART FILE WRITTEN, INTEGRAL = 39801.30 TIME LEFT: 560883.07 STEP: 22 TIME = 1412.55 SECS, INTEGRAL = 41213.84 TIME LEFT: 559470.52 STEP: 23 TIME = 1448.33 SECS, INTEGRAL = 42662.17 TIME LEFT: 558022.20 STEP: 24 TIME = 2948.04 SECS, INTEGRAL = 45610.21 TIME LEFT: 555074.16 STEP: 25 RESTART FILE WRITTEN, INTEGRAL = 47471.77 TIME LEFT: 553212.60 STEP: 26 TIME = 1209.06 SECS, INTEGRAL = 48680.83 TIME LEFT: 552003.54 STEP: 27 TIME = 1985.22 SECS, INTEGRAL = 50666.05 TIME LEFT: 550018.32 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 = 8001213.1535 B = 9602296.3004 C = 10921606.6434 HEAT OF FORMATION = -47863.859136 KCALS/MOLE ZERO POINT ENERGY 51.236 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 C(ATOM 2736 CB SER G 195) 26.48012078 +1 3.14430157 +1 34.22660832 +1 2 O(ATOM 2737 OG SER G 195) 27.21218662 +1 2.91127496 +1 35.42196910 +1 3 H(ATOM 2742 HG SER G 195) 28.24262735 +1 2.20337070 +1 34.90060017 +1 4 C(ATOM 3484 CA TRP C 252) 27.40773074 +1 2.11015896 +1 37.81199372 +1 5 C(ATOM 3485 C TRP C 252) 26.89450720 +1 1.70171490 +1 36.37732711 +1 6 O(ATOM 3486 O TRP C 252) 25.69062249 +1 1.33123127 +1 36.31740100 +1 7 N(ATOM 3507 N THR C 253) 27.93412067 +1 0.89094626 +1 35.67520045 +1 8 C(ATOM 3508 CA THR C 253) 27.63607261 +1 -0.47649651 +1 35.20258598 +1 9 H(ATOM 3514 H THR C 253) 28.82324061 +1 0.87070304 +1 36.22170070 +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 -359.2 76.4 184.1 258.0 299.6 366.9 396.9 573.0 1 0.0005 0.0230 -0.0038 0.0098 0.0085 0.0323 -0.0221 0.1045 2 0.0069 -0.0036 0.0151 -0.0109 -0.0052 -0.0020 0.0255 0.0106 3 -0.0267 0.0132 -0.0149 0.0269 0.0216 0.0183 0.0203 0.2245 4 0.0914 0.0496 0.0513 -0.0770 -0.0733 0.1087 -0.1140 0.1348 5 -0.0369 0.0460 0.0403 0.0149 0.0141 0.0308 0.1670 0.0470 6 -0.0795 0.0013 -0.0301 0.0832 0.0875 -0.0100 0.1144 0.2288 7 -0.0953 0.4063 -0.1678 0.1950 0.0488 0.0017 -0.0961 0.0133 8 0.3805 0.1670 -0.0562 0.0693 0.0230 -0.0587 0.0974 -0.0169 9 0.0396 -0.1319 0.0215 0.1864 0.3149 0.2015 -0.0075 -0.0987 10 0.0025 -0.0015 -0.0075 0.0013 -0.0269 0.0284 0.0058 0.0054 11 -0.0013 0.0002 0.0066 0.0080 -0.0090 0.0137 0.0076 -0.0287 12 0.0077 -0.0287 0.0030 0.0199 -0.0092 0.0435 0.0020 0.0809 13 0.0242 0.0657 -0.0721 -0.0753 -0.0772 0.1281 0.0089 0.0034 14 -0.1434 0.1000 0.0859 0.0453 -0.0212 0.0109 0.1057 -0.1158 15 0.0590 -0.1230 0.0054 0.0288 -0.0119 0.0645 -0.0214 0.1229 16 -0.0080 0.0494 -0.1465 -0.0910 -0.0631 0.1485 0.0439 -0.0355 17 0.0102 0.0750 0.3444 0.0456 -0.0682 0.0618 0.0025 -0.0027 18 0.0049 -0.1016 -0.0899 0.2063 -0.1763 0.0152 0.0031 -0.0154 19 -0.0577 0.0530 -0.0968 -0.0549 -0.0052 0.0846 -0.0024 -0.0199 20 -0.1160 0.0278 -0.0019 0.0152 -0.0058 -0.0231 0.1026 -0.0274 21 0.1196 -0.0665 0.0332 0.0321 0.0557 0.0728 -0.1161 0.0265 22 -0.0164 0.0053 -0.0192 -0.0092 0.0014 0.0085 0.0034 -0.0022 23 -0.0496 0.0115 -0.0012 0.0114 0.0049 0.0063 0.0418 -0.0167 24 0.0197 -0.0025 0.0057 0.0005 -0.0017 0.0083 -0.0070 0.0044 25 0.0074 0.0060 -0.0924 -0.1005 -0.0571 0.0859 0.0312 0.0140 26 -0.0397 -0.0063 0.0135 -0.0381 -0.0745 -0.0995 0.1481 -0.0042 27 0.0003 -0.0011 0.0307 0.1083 0.1419 0.0783 -0.1755 -0.0231 Root No. 9 10 11 12 13 14 15 16 9 10 11 12 13 14 15 16 641.7 702.0 722.8 848.7 887.6 903.4 915.5 926.6 1 0.0767 -0.0326 0.0075 -0.0179 0.0203 -0.2681 0.2683 -0.0621 2 0.0885 -0.0031 -0.0140 0.0347 -0.0905 0.2852 0.2868 -0.0898 3 -0.0474 -0.0709 0.0551 0.0033 0.0194 0.1864 -0.1199 0.0286 4 0.2320 -0.0557 0.0743 -0.0352 -0.0179 0.0132 -0.0899 0.0239 5 0.2365 0.0546 -0.1108 0.0568 -0.0014 -0.0440 -0.0941 0.0409 6 -0.1148 -0.0619 0.0329 0.0098 0.0005 -0.0818 0.0687 -0.0163 7 0.0052 0.0451 -0.0554 -0.0033 0.0236 0.0386 -0.0086 0.0042 8 -0.0260 0.0006 0.0421 -0.0053 -0.0078 -0.0147 -0.0030 0.0040 9 0.0298 -0.0466 -0.0064 -0.0308 -0.0028 0.0330 -0.0045 -0.0086 10 -0.0246 0.0056 -0.0169 -0.0267 -0.0513 0.0149 0.1200 0.4340 11 0.0211 0.0622 0.0697 0.0185 0.2639 0.0706 0.1387 0.0250 12 -0.0415 0.2102 0.0270 -0.0633 -0.1198 0.0108 0.0417 -0.0846 13 -0.0727 -0.0366 -0.0343 0.0102 -0.0020 0.0044 0.0228 -0.0242 14 0.0723 0.0315 0.1737 -0.0388 -0.0299 -0.0203 -0.0597 0.0371 15 -0.0149 0.1515 -0.0469 0.0211 0.1164 -0.0006 -0.0946 0.0566 16 -0.0471 -0.0039 0.0060 0.0104 0.0005 -0.0056 -0.0011 -0.0276 17 -0.0603 -0.0116 -0.0228 0.0058 0.0058 0.0006 0.0107 -0.0188 18 0.0165 -0.0264 0.0021 0.0027 -0.0091 -0.0025 -0.0014 -0.0166 19 -0.0845 -0.0229 -0.0068 0.0322 -0.0224 -0.0085 0.0252 -0.0340 20 0.0466 0.0342 -0.0226 -0.0466 0.0316 0.0126 -0.0329 -0.0177 21 -0.0245 0.1178 0.0958 0.1249 -0.0139 -0.0323 -0.0290 0.0271 22 -0.0142 -0.0039 -0.0114 -0.0073 0.0061 0.0059 0.0060 -0.0154 23 0.0172 0.0347 0.0061 -0.0090 0.0151 0.0031 -0.0243 -0.0075 24 0.0016 0.0247 0.0160 0.0049 0.0119 0.0001 -0.0115 -0.0039 25 -0.0729 -0.0637 -0.1264 -0.1548 0.1294 0.0947 0.0249 -0.0952 26 0.0921 -0.0326 -0.1436 -0.3203 0.2121 0.1498 -0.0249 -0.1427 27 -0.0477 0.1679 0.2720 0.4625 -0.2819 -0.2135 -0.0203 0.1213 Root No. 17 18 19 20 21 22 23 24 17 18 19 20 21 22 23 24 974.4 1170.8 1374.1 1504.7 1730.9 2258.0 2926.7 3278.2 1 0.0590 0.1753 0.0217 -0.0013 -0.0020 0.0004 -0.0003 -0.0000 2 0.0940 -0.0410 0.0026 0.0000 -0.0012 -0.0005 -0.0005 0.0001 3 -0.0187 0.2502 0.0195 -0.0029 -0.0011 0.0018 -0.0006 -0.0000 4 -0.0300 -0.1575 -0.0257 0.0049 0.0044 -0.0142 0.0017 0.0011 5 -0.0868 0.0371 0.0120 -0.0028 0.0094 0.0135 -0.0047 -0.0020 6 -0.0098 -0.2642 -0.0347 0.0058 0.0043 0.0048 0.0033 -0.0009 7 0.0234 -0.0195 -0.0099 -0.0018 0.0001 0.0043 0.0003 -0.0003 8 0.0194 0.0133 0.0038 0.0012 0.0033 -0.0103 -0.0018 0.0004 9 -0.0152 0.0087 0.0034 -0.0003 -0.0071 -0.0034 -0.0008 0.0018 10 -0.0123 0.0060 -0.0068 0.0069 0.0036 0.0006 0.0011 0.0001 11 -0.1162 -0.0171 -0.0065 -0.0039 -0.0006 -0.0037 -0.0014 0.0005 12 -0.1144 0.0208 -0.0015 -0.0059 0.0005 -0.0016 -0.0019 0.0005 13 -0.0618 -0.0667 0.1959 0.0171 -0.0843 0.0123 0.0091 -0.0028 14 0.1274 -0.0043 0.0680 -0.0090 -0.0063 0.0110 -0.0121 -0.0026 15 0.2444 -0.0435 0.0274 -0.0082 -0.0172 -0.0156 -0.0133 0.0025 16 0.0261 0.0262 -0.0731 -0.0044 0.0113 0.0023 0.0014 -0.0003 17 -0.0007 0.0074 -0.0197 0.0003 0.0050 -0.0017 0.0002 0.0001 18 -0.0147 0.0003 -0.0011 0.0010 0.0028 -0.0001 0.0001 -0.0001 19 -0.0459 -0.0263 0.1788 0.1224 0.1991 -0.2363 -0.1348 0.0289 20 0.0465 0.0483 0.0146 0.0863 0.0005 -0.3023 0.2156 0.0585 21 0.0671 -0.0128 0.0874 0.1359 0.1922 0.4058 0.2348 -0.2092 22 -0.0071 0.0021 0.0220 0.0885 0.0527 -0.0818 -0.1742 -0.4076 23 0.0431 0.0243 0.0425 0.0953 0.0622 -0.2001 0.4376 -0.0919 24 0.0268 -0.0036 0.0179 0.0682 0.0436 0.1288 0.0480 0.5131 25 0.0233 -0.0943 0.3219 0.0603 0.4831 0.0044 -0.0888 0.0778 26 0.1057 0.0600 -0.1808 0.5006 -0.1525 0.0894 -0.0598 0.0007 27 -0.0892 0.0861 -0.0171 0.3290 -0.0045 -0.0891 -0.1015 0.0764 Root No. 25 26 27 25 26 27 3423.6 3993.0 4502.8 1 0.0001 0.0001 -0.0001 2 0.0001 0.0002 -0.0002 3 -0.0000 0.0001 -0.0004 4 0.0009 -0.0003 0.0026 5 -0.0002 0.0037 -0.0041 6 0.0000 -0.0006 0.0010 7 -0.0007 -0.0007 -0.0003 8 -0.0001 0.0005 0.0010 9 0.0004 -0.0005 -0.0001 10 0.0002 0.0001 0.0007 11 -0.0004 0.0001 -0.0006 12 -0.0005 0.0002 -0.0011 13 0.0000 -0.0079 0.0022 14 -0.0029 0.0018 -0.0051 15 -0.0025 0.0021 -0.0047 16 -0.0005 -0.0015 0.0005 17 0.0003 0.0003 0.0004 18 0.0003 0.0006 0.0001 19 0.1358 0.4653 0.0017 20 0.1110 -0.1295 0.4929 21 0.0943 0.1243 0.1950 22 0.3919 -0.2184 -0.1111 23 -0.0330 -0.0011 -0.3904 24 0.3739 -0.0834 -0.1306 25 -0.1929 -0.2138 -0.0081 26 -0.0775 0.0390 -0.0156 27 -0.1411 -0.1283 -0.0213 MASS-WEIGHTED COORDINATE ANALYSIS (NORMAL COORDINATES) Root No. 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 8 -359.2 76.4 184.1 258.0 299.6 366.9 396.9 573.0 1 0.0012 0.0456 -0.0061 0.0213 0.0191 0.0883 -0.0762 0.2542 2 0.0167 -0.0072 0.0244 -0.0238 -0.0116 -0.0054 0.0879 0.0257 3 -0.0643 0.0262 -0.0241 0.0588 0.0483 0.0500 0.0699 0.5459 4 0.2042 0.0911 0.0767 -0.1557 -0.1521 0.2754 -0.3637 0.3036 5 -0.0824 0.0845 0.0602 0.0301 0.0293 0.0779 0.5327 0.1059 6 -0.1776 0.0025 -0.0450 0.1683 0.1814 -0.0253 0.3649 0.5152 7 -0.2128 0.7467 -0.2508 0.3944 0.1012 0.0044 -0.3067 0.0299 8 0.8495 0.3068 -0.0840 0.1402 0.0477 -0.1487 0.3109 -0.0381 9 0.0885 -0.2424 0.0321 0.3770 0.6532 0.5104 -0.0240 -0.2223 10 0.0064 -0.0033 -0.0129 0.0030 -0.0645 0.0830 0.0212 0.0140 11 -0.0032 0.0004 0.0115 0.0187 -0.0215 0.0401 0.0281 -0.0745 12 0.0199 -0.0609 0.0051 0.0465 -0.0220 0.1272 0.0075 0.2102 13 0.0540 0.1207 -0.1079 -0.1523 -0.1600 0.3246 0.0284 0.0076 14 -0.3201 0.1838 0.1285 0.0916 -0.0439 0.0276 0.3372 -0.2608 15 0.1318 -0.2260 0.0081 0.0583 -0.0247 0.1633 -0.0683 0.2767 16 -0.0291 0.1485 -0.3577 -0.3006 -0.2138 0.6148 0.2287 -0.1307 17 0.0373 0.2253 0.8412 0.1507 -0.2311 0.2556 0.0130 -0.0099 18 0.0179 -0.3049 -0.2196 0.6816 -0.5976 0.0629 0.0162 -0.0565 19 -0.0373 0.0282 -0.0419 -0.0322 -0.0031 0.0621 -0.0022 -0.0130 20 -0.0750 0.0148 -0.0008 0.0089 -0.0035 -0.0170 0.0949 -0.0179 21 0.0773 -0.0354 0.0144 0.0188 0.0335 0.0534 -0.1073 0.0173 22 -0.0106 0.0028 -0.0083 -0.0054 0.0008 0.0063 0.0031 -0.0015 23 -0.0320 0.0061 -0.0005 0.0067 0.0029 0.0046 0.0386 -0.0109 24 0.0128 -0.0014 0.0025 0.0003 -0.0010 0.0061 -0.0065 0.0028 25 0.0048 0.0032 -0.0400 -0.0589 -0.0343 0.0631 0.0288 0.0091 26 -0.0257 -0.0034 0.0058 -0.0223 -0.0447 -0.0731 0.1369 -0.0027 27 0.0002 -0.0006 0.0133 0.0635 0.0853 0.0575 -0.1622 -0.0150 Root No. 9 10 11 12 13 14 15 16 9 10 11 12 13 14 15 16 641.7 702.0 722.8 848.7 887.6 903.4 915.5 926.6 1 0.1972 -0.1030 0.0286 -0.0893 0.0559 -0.5850 0.5483 -0.1243 2 0.2276 -0.0098 -0.0533 0.1733 -0.2493 0.6222 0.5860 -0.1796 3 -0.1220 -0.2236 0.2096 0.0164 0.0534 0.4067 -0.2450 0.0572 4 0.5529 -0.1628 0.2616 -0.1630 -0.0456 0.0267 -0.1700 0.0443 5 0.5635 0.1596 -0.3903 0.2628 -0.0037 -0.0889 -0.1781 0.0758 6 -0.2735 -0.1809 0.1160 0.0455 0.0013 -0.1653 0.1300 -0.0302 7 0.0124 0.1318 -0.1953 -0.0152 0.0602 0.0781 -0.0163 0.0079 8 -0.0618 0.0016 0.1482 -0.0243 -0.0198 -0.0296 -0.0056 0.0075 9 0.0709 -0.1363 -0.0226 -0.1425 -0.0071 0.0667 -0.0086 -0.0160 10 -0.0676 0.0189 -0.0685 -0.1428 -0.1511 0.0347 0.2620 0.9277 11 0.0580 0.2098 0.2832 0.0990 0.7772 0.1646 0.3030 0.0535 12 -0.1143 0.7090 0.1097 -0.3380 -0.3529 0.0251 0.0911 -0.1808 13 -0.1732 -0.1069 -0.1210 0.0470 -0.0052 0.0088 0.0432 -0.0448 14 0.1723 0.0922 0.6118 -0.1794 -0.0762 -0.0410 -0.1129 0.0686 15 -0.0354 0.4427 -0.1650 0.0975 0.2969 -0.0012 -0.1791 0.1048 16 -0.1835 -0.0187 0.0344 0.0786 0.0020 -0.0186 -0.0035 -0.0834 17 -0.2348 -0.0556 -0.1314 0.0440 0.0243 0.0019 0.0331 -0.0568 18 0.0642 -0.1262 0.0121 0.0207 -0.0379 -0.0081 -0.0045 -0.0502 19 -0.0583 -0.0194 -0.0070 0.0432 -0.0166 -0.0050 0.0138 -0.0182 20 0.0321 0.0290 -0.0230 -0.0625 0.0233 0.0074 -0.0181 -0.0095 21 -0.0169 0.0997 0.0978 0.1674 -0.0102 -0.0189 -0.0159 0.0145 22 -0.0098 -0.0033 -0.0116 -0.0098 0.0045 0.0035 0.0033 -0.0083 23 0.0119 0.0294 0.0062 -0.0120 0.0112 0.0018 -0.0133 -0.0040 24 0.0011 0.0209 0.0163 0.0066 0.0088 0.0001 -0.0063 -0.0021 25 -0.0503 -0.0539 -0.1290 -0.2075 0.0956 0.0554 0.0137 -0.0511 26 0.0635 -0.0276 -0.1466 -0.4294 0.1568 0.0877 -0.0137 -0.0766 27 -0.0329 0.1422 0.2776 0.6200 -0.2084 -0.1250 -0.0111 0.0651 Root No. 17 18 19 20 21 22 23 24 17 18 19 20 21 22 23 24 974.4 1170.8 1374.1 1504.7 1730.9 2258.0 2926.7 3278.2 1 0.1674 0.4047 0.0842 -0.0074 -0.0112 0.0024 -0.0017 -0.0001 2 0.2667 -0.0947 0.0101 0.0001 -0.0065 -0.0027 -0.0028 0.0007 3 -0.0531 0.5778 0.0758 -0.0162 -0.0063 0.0107 -0.0034 -0.0002 4 -0.0789 -0.3366 -0.0924 0.0259 0.0232 -0.0771 0.0094 0.0053 5 -0.2280 0.0794 0.0433 -0.0148 0.0491 0.0731 -0.0268 -0.0099 6 -0.0258 -0.5649 -0.1247 0.0305 0.0227 0.0261 0.0188 -0.0043 7 0.0616 -0.0417 -0.0355 -0.0096 0.0005 0.0233 0.0017 -0.0015 8 0.0509 0.0284 0.0138 0.0061 0.0171 -0.0560 -0.0104 0.0020 9 -0.0398 0.0186 0.0123 -0.0015 -0.0373 -0.0186 -0.0045 0.0086 10 -0.0373 0.0148 -0.0282 0.0418 0.0214 0.0038 0.0069 0.0006 11 -0.3524 -0.0423 -0.0270 -0.0234 -0.0034 -0.0232 -0.0091 0.0028 12 -0.3470 0.0513 -0.0064 -0.0360 0.0033 -0.0103 -0.0122 0.0027 13 -0.1624 -0.1427 0.7044 0.0894 -0.4396 0.0670 0.0517 -0.0139 14 0.3348 -0.0092 0.2447 -0.0474 -0.0328 0.0598 -0.0684 -0.0129 15 0.6420 -0.0929 0.0985 -0.0430 -0.0896 -0.0849 -0.0756 0.0120 16 0.1121 0.0914 -0.4296 -0.0378 0.0960 0.0207 0.0130 -0.0022 17 -0.0029 0.0258 -0.1155 0.0023 0.0427 -0.0154 0.0020 0.0011 18 -0.0631 0.0009 -0.0065 0.0088 0.0235 -0.0007 0.0008 -0.0005 19 -0.0349 -0.0163 0.1863 0.1859 0.3008 -0.3716 -0.2212 0.0410 20 0.0354 0.0299 0.0152 0.1311 0.0007 -0.4753 0.3540 0.0829 21 0.0510 -0.0080 0.0911 0.2064 0.2904 0.6382 0.3853 -0.2964 22 -0.0054 0.0013 0.0230 0.1345 0.0796 -0.1286 -0.2859 -0.5775 23 0.0328 0.0150 0.0443 0.1448 0.0940 -0.3147 0.7182 -0.1302 24 0.0204 -0.0022 0.0187 0.1035 0.0659 0.2026 0.0788 0.7270 25 0.0178 -0.0584 0.3353 0.0917 0.7299 0.0069 -0.1458 0.1102 26 0.0804 0.0372 -0.1883 0.7604 -0.2303 0.1406 -0.0981 0.0010 27 -0.0679 0.0533 -0.0178 0.4998 -0.0068 -0.1401 -0.1666 0.1083 Root No. 25 26 27 25 26 27 3423.6 3993.0 4502.8 1 0.0004 0.0007 -0.0006 2 0.0004 0.0011 -0.0010 3 -0.0002 0.0004 -0.0021 4 0.0051 -0.0019 0.0133 5 -0.0014 0.0212 -0.0210 6 0.0001 -0.0034 0.0052 7 -0.0038 -0.0041 -0.0017 8 -0.0003 0.0028 0.0051 9 0.0019 -0.0026 -0.0003 10 0.0013 0.0006 0.0040 11 -0.0025 0.0004 -0.0038 12 -0.0033 0.0011 -0.0066 13 0.0002 -0.0451 0.0113 14 -0.0160 0.0100 -0.0260 15 -0.0139 0.0117 -0.0236 16 -0.0042 -0.0138 0.0041 17 0.0026 0.0032 0.0030 18 0.0029 0.0053 0.0010 19 0.2153 0.7669 0.0026 20 0.1761 -0.2134 0.7231 21 0.1496 0.2048 0.2861 22 0.6216 -0.3599 -0.1629 23 -0.0523 -0.0018 -0.5728 24 0.5931 -0.1374 -0.1916 25 -0.3059 -0.3523 -0.0118 26 -0.1230 0.0643 -0.0230 27 -0.2238 -0.2114 -0.0312 ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 54785.45 SECONDS == MOPAC DONE ==