******************************************************************************* ** Site#: 30248 For non-commercial use only Version 20.288W 64BITS ** ******************************************************************************* ** Cite this program as: MOPAC2016, Version: 20.288W, James J. P. Stewart, ** ** Stewart Computational Chemistry, web: HTTP://OpenMOPAC.net. Days left: 352** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM6 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Wed Oct 28 22:11:54 2020 * * PM6 - The PM6 Hamiltonian to be used * SINGLET - SPIN STATE DEFINED AS A SINGLET * * * * CHARGE ON SYSTEM = 0 * * * * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED * AUX - OUTPUT AUXILIARY INFORMATION * LARGE - EXPANDED OUTPUT TO BE PRINTED ******************************************************************************* AUX LARGE CHARGE=0 SINGLET PM6 test ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 0.00000000 * 0.0000000 * 0.0000000 * 0 0 0 2 C 1.54134700 * 0.0000000 * 0.0000000 * 1 0 0 3 C 1.56061100 * 114.0228440 * 0.0000000 * 2 1 0 4 H 1.11232100 * 106.1358100 * -121.4190330 * 2 1 3 5 H 1.11207700 * 110.4843730 * 124.3444700 * 2 1 3 6 C 1.56674000 * 111.5549660 * -15.2060690 * 3 2 1 7 C 1.57084500 * 108.9401020 * 56.4688370 * 6 3 2 8 C 1.54139300 * 112.3385560 * -43.9962550 * 1 2 3 9 H 1.11263100 * 109.3281350 * -169.3570060 * 1 2 3 10 H 1.11309500 * 108.3601600 * 75.1253930 * 1 2 3 11 C 1.55891200 * 107.8441600 * 176.5372890 * 8 1 2 12 C 1.53010200 * 110.7797350 * 178.4341700 * 11 8 1 13 H 1.11280900 * 110.5913990 * 57.4773290 * 11 8 1 14 H 1.11353600 * 109.3881140 * -61.3402440 * 11 8 1 15 C 1.56678400 * 112.1962060 * 52.6197880 * 12 11 8 16 C 1.37584500 * 124.1300880 * 148.3569810 * 7 6 3 17 C 1.49955900 * 121.5444980 * 8.6772710 * 16 7 6 18 C 1.54944800 * 113.4535750 * 94.3645050 * 15 12 11 19 C 1.53580900 * 103.4850610 * -166.6658270 * 18 15 12 20 H 1.11130300 * 114.5104900 * 69.3679760 * 18 15 12 21 H 1.11564900 * 109.0565970 * -51.8637020 * 18 15 12 22 H 1.11097400 * 115.0624810 * 167.6463820 * 19 18 15 23 H 1.10096800 * 107.0193890 * -74.7437110 * 19 18 15 24 C 1.56825800 * 111.4578030 * -168.1023110 * 6 3 2 25 H 1.11172900 * 102.4876460 * -57.4937890 * 6 3 2 26 C 1.53211900 * 114.2134150 * -94.3090660 * 24 6 3 27 H 1.11116500 * 112.4176010 * 141.7158790 * 24 6 3 28 H 1.11138300 * 107.6118620 * 27.9382270 * 24 6 3 29 C 1.54449300 * 112.6838650 * -85.1975020 * 26 24 6 30 H 1.11230700 * 110.1155040 * 156.0110510 * 26 24 6 31 H 1.10633300 * 109.1101010 * 38.2587250 * 26 24 6 32 H 1.11206100 * 103.3322620 * 47.4464200 * 17 16 7 33 C 1.55561400 * 107.4896980 * -142.7845980 * 15 12 11 34 H 1.10214000 * 114.9330260 * 178.6841410 * 33 15 12 35 H 1.10774700 * 110.7848160 * 59.6215680 * 33 15 12 36 H 1.11073500 * 110.0867520 * -59.7442300 * 33 15 12 37 O 1.40519700 * 110.3105190 * 178.0458580 * 12 11 8 38 H 0.99275500 * 107.0154480 * 157.9717490 * 37 12 11 39 H 1.11099100 * 103.9137400 * -66.9826870 * 12 11 8 40 C 1.54830700 * 106.1229370 * -61.4353930 * 8 1 2 41 H 1.10772500 * 112.5647220 * 173.6899090 * 40 8 1 42 H 3.93750200 * 61.1182210 * 67.2876460 * 2 1 3 43 H 3.93750200 * 61.1182210 * 67.2876460 * 2 1 3 44 C 1.54145300 * 111.1436040 * 112.8106520 * 3 2 1 45 H 1.11371500 * 105.8211980 * -134.4524790 * 3 2 1 46 H 1.11097300 * 110.0185430 * 52.6623970 * 44 3 2 47 H 1.10632800 * 112.2986760 * -68.4419640 * 44 3 2 48 H 1.10749100 * 110.6700460 * 169.1698710 * 44 3 2 49 C 1.53837300 * 108.1288560 * 166.3022010 * 29 26 24 50 H 1.10691500 * 111.9266580 * 173.4091340 * 49 29 26 51 H 1.11116800 * 109.8422700 * 55.4128690 * 49 29 26 52 H 1.11026800 * 110.6678340 * -64.1132020 * 49 29 26 53 H 1.11322400 * 108.4463040 * -77.2752900 * 29 26 24 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.5413 0.0000 0.0000 3 C 2.1767 1.4254 0.0000 4 H 1.8505 -0.5570 -0.9118 5 H 1.9305 -0.5877 0.8601 6 C 1.1266 2.5236 -0.3822 7 C -0.0883 2.4345 0.6095 8 C -0.5859 1.0256 0.9903 9 H -0.3683 -1.0319 0.1939 10 H -0.3506 0.2712 -1.0210 11 C -2.1375 1.0008 0.8417 12 C -2.7927 1.9713 1.8265 13 H -2.5319 -0.0234 1.0259 14 H -2.4142 1.2944 -0.1962 15 C -2.1899 3.4140 1.7255 16 C -0.8442 3.5146 1.0032 17 C -0.6845 4.8600 0.3606 18 C -2.9894 4.3521 0.7866 19 C -2.0445 5.5457 0.5836 20 H -3.9917 4.6420 1.1689 21 H -3.1270 3.8492 -0.1998 22 H -2.3350 6.2427 -0.2313 23 H -2.0667 6.1359 1.5128 24 C 1.8175 3.9008 -0.6749 25 H 0.7751 2.1831 -1.3804 26 C 1.8757 4.8436 0.5314 27 H 1.3410 4.4428 -1.5198 28 H 2.8460 3.6902 -1.0395 29 C 0.5874 5.6793 0.6969 30 H 2.7102 5.5689 0.4101 31 H 2.0792 4.2521 1.4439 32 H -0.6924 4.6273 -0.7269 33 C -2.1281 3.9967 3.1665 34 H -1.6979 5.0088 3.2403 35 H -1.4955 3.3639 3.8196 36 H -3.1470 4.0334 3.6072 37 O -4.1873 1.9740 1.6538 38 H -4.5843 2.3066 2.5007 39 H -2.5801 1.5261 2.8219 40 C -0.0914 0.5988 2.3941 41 H -0.3605 1.3312 3.1804 42 H -0.3605 1.3312 3.1804 43 H -0.3605 1.3312 3.1804 44 C 2.9121 1.7064 1.3252 45 H 2.9857 1.3973 -0.7649 46 H 3.6328 0.8889 1.5410 47 H 2.2161 1.7983 2.1803 48 H 3.5190 2.6295 1.2475 49 C 0.6067 6.3164 2.0970 50 H -0.2320 7.0244 2.2405 51 H 1.5403 6.9038 2.2312 52 H 0.5709 5.5342 2.8840 53 H 0.6050 6.5051 -0.0495 General Reference for PM6: "Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements", J. J. P. Stewart, J. Mol. Mod., 13, 1173-1213 (2007) URL: https://link.springer.com/article/10.1007/s00894-007-0233-4 Empirical Formula: C20 H32 O = 53 atoms MOLECULAR POINT GROUP : C1 SINGLET STATE CALCULATION RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 59 ATOMS 43 AND 42 ARE SEPARATED BY 0.0000 ANGSTROMS. TO CONTINUE CALCULATION SPECIFY "GEO-OK" NOTE THAT THE ATOM NUMBERS CORRESPOND TO THE 'CARTESIAN COORDINATES' ATOM LIST. GEOMETRY IN ERROR, FIX FAULT BEFORE CONTINUING. Atoms: 43 and 42 ****************************************************************************** * * * Error and normal termination messages reported in this calculation * * * * ATOMS 43 AND 42 ARE SEPARATED BY 0.0000 ANGSTROMS. * * GEOMETRY IN ERROR, FIX FAULT BEFORE CONTINUING. Atoms: 43 and 42 * * JOB ENDED NORMALLY * * * ****************************************************************************** TOTAL JOB TIME: 0.00 SECONDS == MOPAC DONE ==