------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -157.1741795556 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 16.0000419667 Number of Beta Electrons 16.0000419667 Total number of Electrons 32.0000839334 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7581026931 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1741795556 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 1 prop. index: 1 Number of atoms : 12 Threshold for printing : 0.1000000 Number of bond orders printed : 11 NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 0 6.5212 6.0000 -0.5212 3.8672 3.8672 -0.0000 1 0 0.8319 1.0000 0.1681 0.9291 0.9291 -0.0000 2 0 0.8352 1.0000 0.1648 0.9374 0.9374 -0.0000 3 0 0.8319 1.0000 0.1681 0.9291 0.9291 -0.0000 4 0 6.1178 6.0000 -0.1178 3.9312 3.9312 -0.0000 5 0 0.8618 1.0000 0.1382 0.9426 0.9426 -0.0000 6 0 6.1178 6.0000 -0.1178 3.9312 3.9312 -0.0000 7 0 0.8618 1.0000 0.1382 0.9426 0.9426 -0.0000 8 0 6.5212 6.0000 -0.5212 3.8672 3.8672 -0.0000 9 0 0.8319 1.0000 0.1681 0.9291 0.9291 -0.0000 10 0 0.8319 1.0000 0.1681 0.9291 0.9291 -0.0000 11 0 0.8353 1.0000 0.1647 0.9374 0.9374 -0.0000 Bond orders larger than 0.1000000 Atom A A.N. of A Atom B A.N. of B Bond order 0 6 1 1 0.945114 0 6 2 1 0.955311 0 6 3 1 0.945134 0 6 4 6 1.009858 4 6 5 1 0.938589 4 6 6 6 1.982189 6 6 7 1 0.938590 6 6 8 6 1.009877 8 6 9 1 0.945115 8 6 10 1 0.945124 8 6 11 1 0.955312 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -157.1746267130 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 16.0000421670 Number of Beta Electrons 16.0000421670 Total number of Electrons 32.0000843339 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7377301305 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1746267130 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -157.1746364706 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 3 prop. index: 1 Number of Alpha Electrons 16.0000416414 Number of Beta Electrons 16.0000416414 Total number of Electrons 32.0000832828 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7374850121 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1746364706 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 4 prop. index: 1 SCF Energy: -157.1746401367 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 4 prop. index: 1 Number of Alpha Electrons 16.0000409663 Number of Beta Electrons 16.0000409663 Total number of Electrons 32.0000819326 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7377143417 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1746401367 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 5 prop. index: 1 SCF Energy: -157.1746404909 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 5 prop. index: 1 Number of Alpha Electrons 16.0000407356 Number of Beta Electrons 16.0000407356 Total number of Electrons 32.0000814713 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7378142719 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1746404909 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 5 prop. index: 1 Number of atoms : 12 Threshold for printing : 0.1000000 Number of bond orders printed : 11 NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 0 6.5199 6.0000 -0.5199 3.8655 3.8655 -0.0000 1 0 0.8328 1.0000 0.1672 0.9299 0.9299 -0.0000 2 0 0.8361 1.0000 0.1639 0.9382 0.9382 -0.0000 3 0 0.8328 1.0000 0.1672 0.9299 0.9299 -0.0000 4 0 6.1166 6.0000 -0.1166 3.9258 3.9258 -0.0000 5 0 0.8618 1.0000 0.1382 0.9436 0.9436 -0.0000 6 0 6.1166 6.0000 -0.1166 3.9258 3.9258 0.0000 7 0 0.8618 1.0000 0.1382 0.9436 0.9436 -0.0000 8 0 6.5199 6.0000 -0.5199 3.8655 3.8655 0.0000 9 0 0.8328 1.0000 0.1672 0.9299 0.9299 -0.0000 10 0 0.8328 1.0000 0.1672 0.9299 0.9299 0.0000 11 0 0.8361 1.0000 0.1639 0.9382 0.9382 -0.0000 Bond orders larger than 0.1000000 Atom A A.N. of A Atom B A.N. of B Bond order 0 6 1 1 0.944548 0 6 2 1 0.955128 0 6 3 1 0.944555 0 6 4 6 1.009469 4 6 5 1 0.938523 4 6 6 6 1.975919 6 6 7 1 0.938523 6 6 8 6 1.009469 8 6 9 1 0.944550 8 6 10 1 0.944553 8 6 11 1 0.955127 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 5 prop. index: 1 Filename : buthen.scfp Do Dipole Moment Calculation : true Do Quadrupole Moment Calculation : false Do Polarizability Calculation : false ** Dipole moment part of electric properties ** Magnitude of dipole moment (Debye) : 0.0000400982 Electronic Contribution: 0 0 0.000008 1 -0.000004 2 -0.000018 Nuclear Contribution: 0 0 -0.000006 1 0.000002 2 0.000034 Total Dipole moment: 0 0 0.000001 1 -0.000001 2 0.000016 # ----------------------------------------------------------- $ Hessian description: Details about the Hessian geom. index: 5 prop. index: 1 Normal modes: Number of Rows: 36 Number of Columns: 36 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 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-0.140494 0.000033 0.000007 0.033152 3 -0.147730 -0.166091 0.210886 -0.062880 0.142320 0.268762 4 0.319433 0.268610 0.197819 -0.311049 -0.155443 0.097425 5 0.248350 0.217918 -0.187692 -0.002936 -0.006161 -0.093647 6 0.000198 0.000260 0.000063 0.369675 0.507388 -0.000067 7 -0.000186 -0.000188 -0.000153 -0.157588 -0.019430 -0.000062 8 -0.355717 -0.311796 -0.412243 0.000633 0.000074 -0.157950 9 0.147619 0.165958 -0.210823 -0.063389 0.142164 -0.268631 10 -0.319524 -0.268808 -0.197966 -0.310127 -0.155379 -0.097377 11 0.248649 0.218179 -0.187569 0.002409 0.006151 -0.093624 12 -0.000013 -0.000021 -0.000012 -0.052535 0.107809 -0.000009 13 0.000056 0.000076 0.000070 0.189030 0.117474 0.000006 14 -0.032759 -0.106427 0.190578 0.000045 -0.000011 0.108277 15 -0.000044 -0.000075 -0.000040 -0.186671 0.256563 -0.000035 16 0.000061 0.000061 0.000073 0.205220 0.089783 -0.000059 17 -0.024607 -0.311181 0.190644 0.000213 0.000001 -0.530401 18 -0.000018 -0.000027 -0.000017 -0.052535 -0.107809 -0.000004 19 0.000048 0.000090 0.000064 0.189031 -0.117473 -0.000011 20 -0.032760 0.106415 0.190589 -0.000140 -0.000003 -0.108277 21 -0.000059 -0.000091 -0.000050 -0.186669 -0.256563 -0.000000 22 0.000054 0.000123 0.000068 0.205220 -0.089782 0.000066 23 -0.024611 0.311169 0.190676 -0.000329 -0.000015 0.530398 24 0.000009 0.000017 0.000002 0.047774 -0.232359 0.000002 25 -0.000040 -0.000063 -0.000050 -0.140897 0.005802 -0.000003 26 0.022968 -0.001794 -0.140494 0.000038 0.000003 -0.033152 27 0.147666 -0.166051 -0.210909 -0.063016 -0.142249 0.268718 28 -0.319564 0.268576 -0.197971 -0.310532 0.155422 0.097419 29 0.248504 -0.218031 -0.187642 0.002767 -0.006168 0.093625 30 -0.147688 0.165968 0.210834 -0.063252 -0.142236 -0.268676 31 0.319401 -0.268854 0.197759 -0.310646 0.155398 -0.097383 32 0.248503 -0.218036 -0.187662 -0.002579 0.006145 0.093646 33 0.000079 0.000173 0.000095 0.369678 -0.507389 -0.000015 34 -0.000049 -0.000067 -0.000059 -0.157589 0.019430 0.000000 35 -0.355721 0.311814 -0.412211 0.000111 0.000027 0.157951 12 13 14 15 16 17 0 0.139238 0.063615 -0.000017 -0.000006 0.000019 -0.162776 1 -0.026701 -0.063460 0.000008 -0.000033 0.000039 -0.110952 2 0.000015 0.000022 0.031357 -0.109307 0.104268 0.000078 3 0.298404 0.199601 0.135844 -0.415701 0.393585 -0.150558 4 0.271506 0.233279 0.048726 -0.072967 0.066520 0.026471 5 0.025675 0.037189 -0.032694 0.123783 -0.117418 0.042555 6 -0.293046 -0.366929 0.000000 -0.000017 0.000050 -0.545679 7 0.001111 -0.035957 -0.000019 0.000091 -0.000080 -0.096168 8 -0.000029 -0.000027 -0.037236 0.221284 -0.210976 -0.000155 9 0.298587 0.199738 -0.135857 0.415562 -0.393422 -0.150956 10 0.271502 0.233251 -0.048763 0.072980 -0.066523 0.026338 11 -0.025738 -0.037267 -0.032675 0.123810 -0.117440 -0.042715 12 -0.024309 -0.033005 0.000009 0.000025 -0.000037 0.219397 13 -0.102380 0.021149 0.000008 0.000019 -0.000036 0.104346 14 -0.000002 -0.000016 0.033720 0.087665 -0.131541 -0.000078 15 -0.223509 -0.397137 0.000024 0.000007 -0.000018 0.172473 16 -0.077706 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0.042649 33 0.293049 -0.366926 0.000006 -0.000108 0.000087 -0.545715 34 -0.001112 -0.035955 0.000001 -0.000017 0.000014 -0.096173 35 -0.000013 -0.000020 -0.037237 0.221312 0.210943 0.000034 18 19 20 21 22 23 0 -0.030023 0.015510 -0.008231 -0.107952 -0.102098 -0.000004 1 -0.127576 -0.062032 -0.005175 -0.021715 -0.040807 0.000042 2 0.000019 0.000011 0.000002 -0.000006 -0.000001 -0.038359 3 0.029026 0.118088 0.043955 0.314111 0.334411 0.123393 4 0.152254 0.168198 -0.012107 0.138194 0.209953 0.321825 5 0.073695 0.035684 -0.028763 -0.178967 -0.151053 0.033385 6 -0.543561 -0.055905 0.021613 0.379599 0.395500 -0.000523 7 -0.100772 -0.048469 -0.010409 -0.041395 -0.057206 0.000257 8 -0.000000 0.000011 -0.000006 0.000078 0.000085 0.506158 9 0.029196 0.118188 0.043932 0.314095 0.334423 -0.122720 10 0.152178 0.168177 -0.012088 0.138313 0.210051 -0.322713 11 -0.073753 -0.035762 0.028772 0.178942 0.150984 0.034425 12 0.101642 -0.083146 -0.005356 0.031261 0.006182 0.000005 13 0.124947 0.042716 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-0.565921 -0.235018 0.273540 8 -0.011686 0.011779 -0.000209 0.000216 0.000090 -0.000104 9 -0.245312 0.248178 -0.102203 0.101167 0.057350 -0.057019 10 0.172097 -0.174230 0.063964 -0.064321 -0.033123 0.034907 11 0.393726 -0.398579 0.178417 -0.178237 -0.092944 0.095512 12 -0.000001 0.000000 0.004898 -0.001354 0.000929 -0.008172 13 0.000001 -0.000002 0.026862 -0.024448 0.057380 -0.052525 14 -0.000391 0.000125 -0.000003 0.000003 -0.000006 0.000005 15 -0.000002 0.000003 -0.045554 0.035633 -0.089344 0.087262 16 -0.000018 0.000021 -0.320630 0.284455 -0.637654 0.621660 17 0.000318 -0.001073 0.000033 -0.000032 0.000068 -0.000062 18 0.000000 -0.000000 0.004897 0.001359 -0.000929 -0.008172 19 -0.000001 -0.000001 0.026841 0.024475 -0.057383 -0.052519 20 -0.000393 -0.000120 -0.000003 -0.000003 0.000007 0.000006 21 0.000002 0.000002 -0.045523 -0.035679 0.089350 0.087252 22 0.000011 0.000014 -0.320382 -0.284777 0.637700 0.621594 23 0.000331 0.001069 0.000038 0.000033 -0.000078 -0.000072 24 -0.000003 -0.000003 0.014041 0.014071 0.008914 0.009041 25 -0.000003 -0.000003 -0.056448 -0.058269 -0.025386 -0.028452 26 -0.065546 -0.064792 0.000002 0.000002 0.000002 0.000002 27 -0.248238 -0.245131 -0.102038 -0.101186 -0.057312 -0.056967 28 0.174040 0.171983 0.063805 0.064278 0.033072 0.034846 29 0.398612 0.393873 0.178213 0.178358 0.092927 0.095474 30 0.248271 0.245161 -0.102062 -0.101212 -0.057333 -0.056991 31 -0.174033 -0.171975 0.063808 0.064283 0.033078 0.034855 32 0.398606 0.393864 -0.178225 -0.178374 -0.092946 -0.095497 33 0.000001 0.000001 0.023980 0.026228 0.009685 0.016340 34 0.000034 0.000029 0.545547 0.566424 0.235059 0.273541 35 -0.011828 -0.011637 -0.000008 -0.000008 -0.000003 -0.000003 # ----------------------------------------------------------- $ THERMOCHEMISTRY_Energies description: The Thermochemistry energies geom. index: 5 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 56.1080000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -157.1746404909 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0026514080 Number of frequencies : 36 Scaling Factor for frequencies : 1.0000000000 Vibrational frequencies : 0 0 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 165.228304 7 222.244705 8 245.345730 9 283.893446 10 509.158573 11 769.162178 12 895.768285 13 1001.113244 14 1021.775715 15 1087.067414 16 1092.010550 17 1109.318228 18 1190.622594 19 1346.555421 20 1350.343716 21 1452.323115 22 1452.329112 23 1515.132215 24 1515.505161 25 1526.415750 26 1533.048429 27 1817.003899 28 3073.402401 29 3074.291301 30 3140.298687 31 3140.383868 32 3160.834588 33 3162.310897 34 3178.100134 35 3180.499677 Zero Point Energy (Hartree) : 0.1098338498 Inner Energy (Hartree) : -157.0593226902 Enthalpy (Hartree) : -157.0583784811 Electronic entropy : 0.0000000000 Rotational entropy : 0.0114392903 Vibrational entropy : 0.0043936206 Translational entropy : 0.0114392903 Entropy : 0.0338857015 Gibbs Energy (Hartree) : -157.0922641826 Is Linear : false # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 1 Coordinates: 0 C 1.960202000000 0.078050000000 -0.000043000000 1 H 2.493898000000 -0.289698000000 0.876086000000 2 H 2.021499000000 1.163491000000 -0.000828000000 3 H 2.494421000000 -0.291208000000 -0.875233000000 4 C 0.530758000000 -0.393439000000 0.000060000000 5 H 0.387212000000 -1.466510000000 -0.000049000000 6 C -0.530832000000 0.393429000000 -0.000003000000 7 H -0.387355000000 1.466495000000 0.000044000000 8 C -1.960158000000 -0.078037000000 -0.000031000000 9 H -2.493922000000 0.290221000000 0.875829000000 10 H -2.494218000000 0.290673000000 -0.875561000000 11 H -2.021354000000 -1.163483000000 -0.000192000000 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 2 Coordinates: 0 C 1.959968851810 0.076683651560 -0.000008804690 1 H 2.497401276145 -0.292450198778 0.881968239026 2 H 2.018024002114 1.170184099127 -0.000701325269 3 H 2.497886536038 -0.293708315091 -0.881144559896 4 C 0.533609916560 -0.396126003452 -0.000026294506 5 H 0.388083245469 -1.478594814392 -0.000043492735 6 C -0.533601073532 0.396121625724 -0.000062863089 7 H -0.388103298784 1.478596225358 -0.000080355976 8 C -1.959945713146 -0.076682430950 0.000002551333 9 H -2.497472673919 0.292923854080 0.881719430236 10 H -2.497729812479 0.293223065075 -0.881422202098 11 H -2.017970256276 -1.170186758261 -0.000121322335 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 3 Coordinates: 0 C 1.959044780480 0.076249635163 0.000002299112 1 H 2.497315519329 -0.292257339560 0.881999850694 2 H 2.015825830584 1.169975489764 -0.000609705188 3 H 2.497714499274 -0.293330514973 -0.881291075180 4 C 0.533979526759 -0.396733730317 -0.000017949360 5 H 0.386492524949 -1.478995363318 0.000013761541 6 C -0.533954556918 0.396730824922 -0.000058819922 7 H -0.386483240598 1.478995073703 -0.000122915806 8 C -1.959023066672 -0.076251360689 0.000010897990 9 H -2.497385745260 0.292689232551 0.881767536388 10 H -2.497580896037 0.292890589601 -0.881535666475 11 H -2.015794175890 -1.169978536847 -0.000079213794 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 4 Coordinates: 0 C 1.958281612621 0.075942438589 0.000011023932 1 H 2.497567811756 -0.291770319668 0.881725501761 2 H 2.013918634319 1.169695543780 -0.000475589623 3 H 2.497825889848 -0.292580415275 -0.881203522953 4 C 0.534025163245 -0.397228695264 0.000015703289 5 H 0.383749293416 -1.478982661953 0.000105369719 6 C -0.533994952976 0.397226153468 -0.000048356115 7 H -0.383722941480 1.478980032976 -0.000164179353 8 C -1.958257702041 -0.075946104167 0.000013402265 9 H -2.497620433267 0.292145312140 0.881521357993 10 H -2.497722820229 0.292201402816 -0.881406845078 11 H -2.013898555213 -1.169698687442 -0.000014865836 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 5 Coordinates: 0 C 1.958190362024 0.075905366775 0.000012339288 1 H 2.497838636896 -0.291557561200 0.881560884976 2 H 2.013554142529 1.169640388404 -0.000399439513 3 H 2.498022485147 -0.292230566322 -0.881140846401 4 C 0.533910797331 -0.397318715027 0.000037946576 5 H 0.382576483008 -1.478890846674 0.000153538526 6 C -0.533883229109 0.397315949588 -0.000047916252 7 H -0.382549878364 1.478888250416 -0.000180349955 8 C -1.958164966137 -0.075908914585 0.000009805026 9 H -2.497874524557 0.291904066203 0.881374141434 10 H -2.497937119966 0.291880223213 -0.881325758835 11 H -2.013532188802 -1.169643640791 0.000024655130