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MO-Methoden: MOPAC-Beispiele (Z-Matrix) Ethanol

Die Ergebnisdatei einer MOPAC-Berechnung von Ethanol

Aus dem vorgenannten Input-File von Ethanol wird die folgende Datei als Ergebnis einer MOPAC 6.0 -Berechnung erhalten. Neuere Programmversionen (z.B. MOPAC 7.0 oder MOPAC 2000 u.a.) liefern ähnliche Ausgaben. Wichtige Ergebnisse werden nach dem Listing dieser Datei bezeichnet.

 ******************************************************************************* ** FRANK J.
  SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 **
  ******************************************************************************* PM3 CALCULATION
  RESULTS ******************************************************************************* * MOPAC:
  VERSION 6.00 CALC'D. Today * VECTORS - FINAL EIGENVECTORS TO BE PRINTED * T= - A TIME
  OF360000.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * FORCE - FORCE
  CALCULATION SPECIFIED * PM3 - THE PM3 HAMILTONIAN TO BE USED * PRECISE - CRITERIA TO BE INCREASED
  BY 100 TIMES ***********************************************************************030BY030 PM3
  PRECISE VECTORS FORCE COMPOUND: Ethanol PM3-Hamilton (I. Kabisch 13.12.2001) 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 2 C 1.50000 * 1 3 O 1.30000 * 109.00000 * 2 1 4 H 1.10000 * 109.00000 *
  180.00000 * 1 2 3 5 H 1.10000 * 109.00000 * -60.00000 * 1 2 3 6 H 1.10000 * 109.00000 * 60.00000 *
  2 1 4 7 H 1.10000 * 109.00000 * -60.00000 * 1 2 6 8 H 1.10000 * 109.00000 * 180.00000 * 2 1 7 9 H
  .90000 * 109.00000 * 180.00000 * 3 2 1 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C .0000 .0000 .0000
  2 C 1.5000 .0000 .0000 3 O 1.9232 1.2292 .0000 4 H -.3581 -1.0401 .0000 5 H -.3581 .5200 .9007 6 H
  1.8581 -.5200 -.9007 7 H -.3581 .5200 -.9007 8 H 1.8581 -.5200 .9007 9 H 2.8232 1.2292 .0000 H:
  (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). C: (PM3): J. J. P. STEWART, J. COMP. CHEM.
  10, 209 (1989). O: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). RHF CALCULATION, NO. OF
  DOUBLY OCCUPIED LEVELS = 10 INTERATOMIC DISTANCES 0 C 1 C 2 O 3 H 4 H 5 H 6
  ------------------------------------------------------------------------------ C 1 .000000 C 2
  1.500000 .000000 O 3 2.282480 1.300000 .000000 H 4 1.100000 2.129407 3.217777 .000000 H 5 1.100000
  2.129407 2.553196 1.801455 .000000 H 6 2.129407 1.100000 1.968574 2.448165 3.039531 .000000 H 7
  1.100000 2.129407 2.553196 1.801455 1.801455 2.448165 H 8 2.129407 1.100000 1.968574 2.448165
  2.448165 1.801455 H 9 3.079212 1.806054 .900000 3.907754 3.381606 2.191458 0 H 7 H 8 H 9
  ------------------------------------------ H 7 .000000 H 8 3.039531 .000000 H 9 3.381606 2.191458
  .000000 HEAT OF FORMATION = -46.905650 KCALS/MOLE INTERNAL COORDINATE DERIVATIVES NUMBER ATOM BOND
  ANGLE DIHEDRAL 1 C 2 C -33.244766 3 O -151.995611 -1.987136 4 H 3.870227 -6.101913 .062258 5 H
  2.433689 -9.638836 -.062258 6 H -9.014700 -2.899703 -.062258 7 H 2.433689 -9.638836 6.760188 8 H
  -9.014700 -2.899703 -6.697930 9 H -71.064257 -5.125923 .000000 GRADIENT NORM = 172.65001 **
  GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, (LIMIT=10) ** GEOMETRY WILL BE
  OPTIMIZED FIRST USING FLEPO CYCLE: 1 TIME: 5.00 TIME LEFT: 359970.0 GRAD.: 41.448 HEAT:-55.74825
  CYCLE: 2 TIME: 5.00 TIME LEFT: 359965.0 GRAD.: 8.490 HEAT:-56.63949 CYCLE: 3 TIME: 5.00 TIME LEFT:
  359960.0 GRAD.: 3.891 HEAT:-56.81989 CYCLE: 4 TIME: 5.00 TIME LEFT: 359955.0 GRAD.: 1.823
  HEAT:-56.85092 CYCLE: 5 TIME: 5.00 TIME LEFT: 359950.0 GRAD.: .546 HEAT:-56.85369 TEST ON X
  SATISFIED HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN .10 CYCLE: 6 TIME: 5.00 TIME LEFT:
  359945.0 GRAD.: .305 HEAT:-56.85458 HERBERTS TEST SATISFIED - GEOMETRY OPTIMIZED
  ------------------------------------------------------------------------------- PM3 PRECISE
  VECTORS FORCE COMPOUND: Ethanol PM3-Hamilton (I. Kabisch 13.12.2001) HERBERTS TEST WAS SATISFIED
  IN BFGS SCF FIELD WAS ACHIEVED PM3 CALCULATION VERSION 6.00 Today FINAL HEAT OF FORMATION =
  -56.85458 KCAL TOTAL ENERGY = -623.66660 EV ELECTRONIC ENERGY = -1754.78377 EV CORE-CORE REPULSION
  = 1131.11717 EV IONIZATION POTENTIAL = 10.89688 NO. OF FILLED LEVELS = 10 MOLECULAR WEIGHT =
  46.069 SCF CALCULATIONS = 12 COMPUTATION TIME = 55.000 SECONDS 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 2 C 1.51777 * 1 3 O 1.40921 * 107.85935 * 2 1 4 H 1.09711 * 110.42790 * -179.75854 * 1 2 3
  5 H 1.09792 * 111.84987 * -59.91975 * 1 2 3 6 H 1.10795 * 110.84256 * 59.55483 * 2 1 4 7 H 1.09784
  * 111.89485 * -60.35223 * 1 2 6 8 H 1.10802 * 110.80625 * -179.06558 * 2 1 7 9 H .94725 *
  106.56676 * 179.88349 * 3 2 1 INTERATOMIC DISTANCES 0 C 1 C 2 O 3 H 4 H 5 H 6
  ------------------------------------------------------------------------------ C 1 .000000 C 2
  1.517773 .000000 O 3 2.366726 1.409207 .000000 H 4 1.097114 2.160944 3.325121 .000000 H 5 1.097920
  2.179322 2.651458 1.771649 .000000 H 6 2.174359 1.107952 2.071294 2.513350 3.099361 .000000 H 7
  1.097842 2.179820 2.655324 1.771932 1.766958 2.540684 H 8 2.173950 1.108017 2.070691 2.510312
  2.541615 1.781979 H 9 3.183483 1.909022 .947246 4.033721 3.515096 2.276583 0 H 7 H 8 H 9
  ------------------------------------------ H 7 .000000 H 8 3.099383 .000000 H 9 3.519108 2.274863
  .000000 EIGENVECTORS ROOT NO. 1 2 3 4 5 6 -38.59184 -31.17654 -22.30065 -18.10209 -16.20369
  -15.15558 S C 1 .26755 .57655 .39027 .02127 -.00010 .02253 PX C 1 .06716 .04998 -.23247 -.09922
  .00024 -.39747 PY C 1 .01119 -.02159 .02197 -.20314 .00039 .19872 PZ C 1 .00003 .00005 .00003
  .00023 .37365 -.00059 S C 2 .45076 .31221 -.51293 -.02616 -.00011 -.07258 PX C 2 .02521 -.18093
  -.18958 .12580 -.00029 .41443 PY C 2 .13769 -.12810 .07866 -.45127 .00079 .30308 PZ C 2 .00007
  .00002 -.00003 .00053 .56326 -.00011 S O 3 .71314 -.49173 .25385 -.12192 -.00035 -.21606 PX O 3
  .02059 -.12428 .04139 .62294 -.00056 .27327 PY O 3 -.13998 -.05826 .29087 .25911 -.00052 -.56007
  PZ O 3 .00016 -.00011 .00008 .00102 .45071 .00036 S H 4 .10274 .25765 .21168 .17034 .00073 -.02456
  S H 5 .11183 .23598 .23726 -.03165 .22772 .19021 S H 6 .16970 .13860 -.29546 .17268 -.34364
  -.03799 S H 7 .11171 .23606 .23723 -.03096 -.22854 .19034 S H 8 .16981 .13860 -.29534 .17301
  .34321 -.03810 S H 9 .28151 -.20287 .07264 .40927 .00015 .14900 ROOT NO. 7 8 9 10 11 12 -13.38217
  -12.92313 -12.60055 -10.89688 3.33378 3.73591 S C 1 -.05383 .00016 .09675 -.00011 .32780 -.08957
  PX C 1 -.31780 .00083 .38208 -.00024 .27841 .05236 PY C 1 -.56822 .00350 -.31494 -.00020 -.10215
  .27958 PZ C 1 .00306 .58445 .00062 .17632 .00023 -.00300 S C 2 -.06227 .00018 .01663 .00000
  -.53220 -.33269 PX C 2 .29854 -.00053 -.35728 .00029 .07333 -.17879 PY C 2 .02202 -.00047 .29832
  .00003 -.17879 .40460 PZ C 2 -.00033 -.16530 -.00074 -.37689 .00103 -.00541 S O 3 .10546 -.00038
  -.12906 -.00011 .19664 -.14415 PX O 3 -.26439 .00184 .28908 -.00111 .13403 -.18228 PY O 3 -.09997
  .00054 -.35910 .00002 -.35033 .11204 PZ O 3 -.00294 -.52177 -.00060 .71773 .00033 .00022 S H 4
  .53719 -.00110 .19976 .00090 -.25030 .32757 S H 5 -.15297 .40902 -.21648 .15679 -.05718 -.08322 S
  H 6 .04955 .11152 -.24589 .36214 .26663 .39525 S H 7 -.15411 -.40828 -.21578 -.15743 -.05755
  -.08639 S H 8 .04909 -.11140 -.24649 -.36223 .26506 .40261 S H 9 -.21936 .00077 .21173 .00021
  -.30672 .31324 ROOT NO. 13 14 15 16 17 18 3.83540 4.10613 4.52199 4.74174 4.79071 5.67449 S C 1
  -.00194 .50986 .19666 -.11209 .00067 .06162 PX C 1 .00006 .09931 -.43400 .49108 -.00418 .06703 PY
  C 1 .00288 .17094 -.42856 -.40187 .00236 .18194 PZ C 1 .36300 .00020 .00116 -.00397 -.59658 .00016
  S C 2 -.00216 .07029 .00567 -.10854 .00076 -.12434 PX C 2 -.00254 .51450 -.26702 .38660 -.00336
  .05922 PY C 2 .00356 .20451 .12220 .16650 -.00089 -.54157 PZ C 2 .57402 .00097 -.00024 .00332
  .42874 .00005 S O 3 -.00124 -.09806 -.10465 -.12380 .00059 -.02296 PX O 3 -.00142 -.04236 -.21406
  -.19112 .00085 -.48050 PY O 3 .00099 .30528 .01139 .15857 -.00115 -.34480 PZ O 3 -.07477 -.00020
  -.00045 -.00090 -.06225 -.00066 S H 4 .00247 -.09683 -.56302 -.11789 .00218 .09963 S H 5 -.30463
  -.35486 -.07181 .35233 .40092 -.07343 S H 6 .41975 -.09984 .10579 -.00811 .25487 -.13843 S H 7
  .30512 -.35338 -.07263 .34517 -.40733 -.07236 S H 8 -.41352 -.10105 .10590 -.01205 -.25445 -.13817
  S H 9 .00272 .06723 .31034 .24780 -.00092 .48707 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM
  NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -.1232 4.1232 2 C .0786 3.9214 3 O -.3116 6.3116 4 H
  .0403 .9597 5 H .0487 .9513 6 H .0177 .9823 7 H .0486 .9514 8 H .0175 .9825 9 H .1833 .8167 DIPOLE
  X Y Z TOTAL POINT-CHG. .264 -.896 .001 .934 HYBRID .530 -.315 .002 .617 SUM .794 -1.212 .003 1.449
  CARTESIAN COORDINATES NO. ATOM X Y Z 1 C .0000 .0000 .0000 2 C 1.5178 .0000 .0000 3 O 1.9500
  1.3413 .0000 4 H -.3829 -1.0281 .0043 5 H -.4086 .5108 .8818 6 H 1.9120 -.5284 -.8905 7 H -.4094
  .5042 -.8851 8 H 1.9114 -.5272 .8915 9 H 2.8970 1.3199 .0018 ATOMIC ORBITAL ELECTRON POPULATIONS
  1.13905 .95172 1.00780 1.02459 1.14771 .94734 .85307 .97327 1.80826 1.26757 1.25471 1.98106 .95970
  .95134 .98231 .95137 .98247 .81665 GRADIENT NORM = .3052016 TIME FOR SCF CALCULATION = 5.00 TIME
  FOR DERIVATIVES = 5.00 MOLECULAR WEIGHT = 46.07 PRINCIPAL MOMENTS OF INERTIA IN CM(-1) A =
  1.171660 B = .314597 C = .273550 PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2 A =
  23.891441 B = 88.979458 C = 102.330934 ORIENTATION OF MOLECULE IN FORCE CALCULATION NO. ATOM X Y Z
  1 6 -1.1937 -.4713 -.0001 2 6 .3241 -.4713 -.0001 3 8 .7563 .8700 -.0001 4 1 -1.5766 -1.4994 .0042
  5 1 -1.6023 .0394 .8817 6 1 .7183 -.9998 -.8905 7 1 -1.6031 .0329 -.8852 8 1 .7177 -.9986 .8914 9
  1 1.7033 .8486 .0018 FIRST DERIVATIVES WILL BE USED IN THE CALCULATION OF SECOND DERIVATIVES
  ESTIMATED TIME TO COMPLETE CALCULATION = 1080.00 SECONDS STEP: 1 TIME = 5.00 SECS, INTEGRAL = 5.00
  TIME LEFT: 359930.00 STEP: 2 TIME = 5.00 SECS, INTEGRAL = 10.00 TIME LEFT: 359925.00 STEP: 3 TIME
  = 5.00 SECS, INTEGRAL = 15.00 TIME LEFT: 359920.00 STEP: 4 TIME = 5.00 SECS, INTEGRAL = 20.00 TIME
  LEFT: 359915.00 STEP: 5 TIME = 5.00 SECS, INTEGRAL = 25.00 TIME LEFT: 359910.00 STEP: 6 TIME =
  5.00 SECS, INTEGRAL = 30.00 TIME LEFT: 359905.00 STEP: 7 TIME = 5.00 SECS, INTEGRAL = 35.00 TIME
  LEFT: 359900.00 STEP: 8 TIME = 5.00 SECS, INTEGRAL = 40.00 TIME LEFT: 359895.00 STEP: 9 TIME =
  5.00 SECS, INTEGRAL = 45.00 TIME LEFT: 359890.00 STEP: 10 TIME = 5.00 SECS, INTEGRAL = 50.00 TIME
  LEFT: 359885.00 STEP: 11 TIME = 5.00 SECS, INTEGRAL = 55.00 TIME LEFT: 359880.00 STEP: 12 TIME =
  5.00 SECS, INTEGRAL = 60.00 TIME LEFT: 359875.00 STEP: 13 TIME = 5.00 SECS, INTEGRAL = 65.00 TIME
  LEFT: 359870.00 STEP: 14 TIME = 5.00 SECS, INTEGRAL = 70.00 TIME LEFT: 359865.00 STEP: 15 TIME =
  5.00 SECS, INTEGRAL = 75.00 TIME LEFT: 359860.00 STEP: 16 TIME = 5.00 SECS, INTEGRAL = 80.00 TIME
  LEFT: 359855.00 STEP: 17 TIME = 5.00 SECS, INTEGRAL = 85.00 TIME LEFT: 359850.00 STEP: 18 TIME =
  5.00 SECS, INTEGRAL = 90.00 TIME LEFT: 359845.00 STEP: 19 TIME = 5.00 SECS, INTEGRAL = 95.00 TIME
  LEFT: 359840.00 STEP: 20 TIME = 5.00 SECS, INTEGRAL = 100.00 TIME LEFT: 359835.00 STEP: 21 TIME =
  5.00 SECS, INTEGRAL = 105.00 TIME LEFT: 359830.00 STEP: 22 TIME = 5.00 SECS, INTEGRAL = 110.00
  TIME LEFT: 359825.00 STEP: 23 TIME = 5.00 SECS, INTEGRAL = 115.00 TIME LEFT: 359820.00 STEP: 24
  TIME = 5.00 SECS, INTEGRAL = 120.00 TIME LEFT: 359815.00 STEP: 25 TIME = 5.00 SECS, INTEGRAL =
  125.00 TIME LEFT: 359810.00 STEP: 26 TIME = 5.00 SECS, INTEGRAL = 130.00 TIME LEFT: 359805.00
  STEP: 27 TIME = 5.00 SECS, INTEGRAL = 135.00 TIME LEFT: 359800.00 FORCE MATRIX IN
  MILLIDYNES/ANGSTROM 0 C 1 C 2 O 3 H 4 H 5 H 6
  ------------------------------------------------------------------------------ C 1 7.184081 C 2
  2.155776 7.339275 O 3 .442373 2.723985 5.977639 H 4 2.382061 .223465 .033831 2.747565 H 5 2.375662
  .239746 .024441 .284986 2.749336 H 6 .217613 2.189324 .216732 .014053 .024141 2.444376 H 7
  2.376732 .239657 .024004 .284621 .290604 .011025 H 8 .217582 2.188445 .217054 .014218 .010999
  .262492 H 9 .057552 .405262 4.182785 .008762 .002004 .019178 0 H 7 H 8 H 9
  ------------------------------------------ H 7 2.750153 H 8 .024147 2.443417 H 9 .001987 .018990
  4.305098 HEAT OF FORMATION = -56.854583 KCALS/MOLE ZERO POINT ENERGY 49.117 KILOCALORIES PER MOLE
  THE LAST 6 VIBRATIONS ARE THE TRANSLATION AND ROTATION MODES THE FIRST THREE OF THESE BEING
  TRANSLATIONS IN X, Y, AND Z, RESPECTIVELY NORMAL COORDINATE ANALYSIS ROOT NO. 1 2 3 4 5 6
  153.40462 176.74860 443.16487 839.60836 963.48945 1035.30652 1 .00001 -.00006 .07682 -.00008
  .05264 -.00033 2 -.00001 -.00005 .09065 -.00002 .10123 .00022 3 .00863 .02157 .00004 .02503
  -.00002 -.03722 4 -.00002 -.00004 .07182 .00000 -.01034 .00032 5 .00002 .00004 -.09057 .00006
  .03729 .00002 6 .03852 -.04481 -.00001 .07485 -.00007 .08130 7 .00006 .00016 -.12912 .00006
  -.03686 .00006 8 -.00002 -.00001 -.03376 -.00001 -.07748 -.00024 9 -.06798 -.02140 -.00002 -.02465
  .00006 -.03476 10 -.00007 .00017 -.12124 -.00115 .63875 .00147 11 -.00152 .00084 .16954 -.00023
  -.12646 -.00006 12 -.36470 .25775 .00022 -.13407 -.00036 .07298 13 -.01448 .03686 .17567 -.30633
  -.19744 .19952 14 -.31429 .18980 .17774 .00791 -.13674 .00342 15 .18309 -.07070 -.00078 -.13318
  .01345 .06108 16 .01946 -.03109 .08760 -.28277 -.06639 .23253 17 -.04540 .06327 -.08028 .21187
  -.00356 .43141 18 .07350 -.09665 .00234 -.18550 -.00591 -.05814 19 .01477 -.03733 .17486 .30734
  -.19418 -.20263 20 .31566 -.19080 .17772 -.00799 -.13730 -.00432 21 .18074 -.06925 .00056 -.13332
  -.01343 .06129 22 -.01957 .03123 .08774 .28295 -.06488 -.23188 23 .04549 -.06306 -.08078 -.21196
  -.00180 -.43139 24 .07344 -.09656 -.00272 -.18499 .00613 -.05766 25 -.00079 -.00122 -.12643 .00006
  -.03474 .00012 26 .00023 .00011 .17094 .00017 -.01502 .00188 27 .37113 .69204 .00040 -.02801
  .00015 -.05301 1 ROOT NO. 7 8 9 10 11 12 1082.02032 1121.88094 1124.60847 1286.33073 1364.12846
  1381.14972 1 .13233 -.00032 .01235 .01646 -.05452 -.03158 2 -.03346 -.00006 .00924 -.03711 .00375
  -.01509 3 -.00004 .09091 .00196 .00002 -.00005 -.00026 4 -.11894 .00001 .00435 .03262 -.07921
  -.00477 5 .03382 .00144 -.06969 .08568 -.05686 .13411 6 .00027 -.07219 -.00156 -.00012 -.00006
  -.00003 7 -.01917 -.00046 .02377 .00656 .03165 -.01054 8 .01260 -.00183 .08799 -.08334 .00429
  -.04884 9 -.00016 -.00486 -.00010 .00010 .00006 .00001 10 .03226 -.00282 .09604 -.16615 .30525
  -.01315 11 .00881 .00029 -.03059 .02970 -.11049 -.01512 12 .00053 -.08798 -.00211 .00005 .00111
  .00231 13 .27226 -.31683 -.05679 .03762 .27919 .15796 14 .05281 .01006 -.04911 .02420 .04843
  -.00259 15 .01622 -.06779 .00110 -.02051 .10345 .06908 16 -.20290 .38162 -.28869 -.30430 .09890
  .15233 17 .00815 .10044 -.38654 .09300 .10386 -.33776 18 -.02424 .04545 .03845 -.13075 -.00626
  .29948 19 .27070 .31943 -.04278 .03693 .27967 .15837 20 .05263 -.00861 -.04985 .02439 .04840
  -.00093 21 -.01626 -.06802 -.00394 .02044 -.10393 -.06853 22 -.20500 -.37012 -.30444 -.30365
  .09887 .15290 23 .00472 -.08547 -.39048 .09421 .10410 -.33815 24 .02373 .04658 -.03641 .13054
  .00622 -.29897 25 -.02259 -.00036 .02027 .01058 .02940 -.00784 26 -.33144 -.00418 .23014 .47864
  .37052 .05146 27 -.00007 -.01413 -.00020 -.00011 -.00012 .00000 1 ROOT NO. 13 14 15 16 17 18
  1401.88601 1412.48918 1436.86778 2912.38961 2974.75136 3087.07221 1 -.00005 .00058 .10657 .00000
  .00072 .00005 2 -.00121 .06597 .00566 -.00001 .00321 -.00481 3 -.06377 -.00118 -.00010 .00333
  .00002 -.08116 4 .00025 .00629 -.11836 -.00015 .03752 .00008 5 -.00023 -.00771 -.01785 .00017
  -.04731 -.00012 6 -.00233 -.00002 -.00007 -.08774 -.00039 -.00333 7 -.00001 -.00149 .02481 .00000
  -.00094 .00004 8 .00015 .00213 -.00813 .00000 .00117 .00002 9 -.00062 -.00001 .00004 .00031 .00000
  -.00015 10 .00410 -.23677 -.20989 -.00001 -.00377 .01393 11 .00080 .11070 .10102 .00020 -.02875
  .03776 12 .65704 .00920 .00050 -.00017 .00012 -.04119 13 -.21914 .11039 -.21546 .00371 .00333
  -.24505 14 -.33239 -.45397 -.07301 -.01323 -.00529 .32383 15 .07066 .32453 -.07933 -.02244 -.01033
  .52394 16 .00334 -.02359 .18188 -.24396 -.22526 -.01461 17 .00475 .04089 .00156 .30299 .28000
  .01183 18 -.00498 -.03553 .11328 .51916 .56394 .01930 19 .21415 .11650 -.21435 -.00374 .00320
  .23014 20 .34684 -.44638 -.07139 .01311 -.00491 -.30418 21 .07838 -.31905 .08023 -.02262 .00990
  .49031 22 -.00472 -.02343 .18214 .24580 -.22249 .01328 23 -.00439 .04095 .00166 -.30506 .27633
  -.01082 24 -.00376 .03529 -.11318 .52529 -.55937 .01691 25 -.00001 -.00133 .02231 -.00002 .00414
  .00009 26 -.00083 -.02040 .31458 .00004 -.01044 .00006 27 .00025 .00001 -.00013 .00181 .00000
  -.00009 1 ROOT NO. 19 20 21 22 23 24 3091.74435 3186.84846 3910.20971 .00120 .00793 -.00164 1
  .00053 -.03897 .00034 .15215 .00000 .00000 2 -.07810 .00017 .00011 .00000 -.15215 .00000 3 .00459
  -.00010 .00000 .00000 .00000 -.15215 4 .00123 -.00089 -.00222 .15215 .00000 .00000 5 -.00187
  -.00023 -.00117 .00000 -.15215 .00000 6 .00018 .00000 .00000 .00000 .00000 -.15215 7 .00059
  -.00005 -.06987 .15215 .00000 .00000 8 .00026 .00008 .00126 .00000 -.15215 .00000 9 .00001 .00000
  -.00013 .00000 .00000 -.15215 10 .24573 .14858 .00004 .15215 .00000 .00000 11 .67134 .47957
  -.00013 .00000 -.15215 .00000 12 -.00059 -.00196 .00000 .00000 .00000 -.15215 13 -.11570 .16504
  .00062 .15215 .00000 .00000 14 .11515 -.24211 .00001 .00000 -.15215 .00000 15 .27136 -.42149
  -.00055 .00000 .00000 -.15215 16 -.00960 -.00171 .00071 .15215 .00000 .00000 17 .00703 .00069
  -.00260 .00000 -.15215 .00000 18 .01766 .00152 -.00329 .00000 .00000 -.15215 19 -.14102 .16608
  .00061 .15215 .00000 .00000 20 .14612 -.23979 .00002 .00000 -.15215 .00000 21 -.32579 .42462
  .00054 .00000 .00000 -.15215 22 -.01111 -.00171 .00073 .15215 .00000 .00000 23 .00821 .00068
  -.00257 .00000 -.15215 .00000 24 -.01962 -.00151 .00328 .00000 .00000 -.15215 25 .00133 -.00046
  1.12867 .15215 .00000 .00000 26 .00110 .00027 -.00201 .00000 -.15215 .00000 27 .00001 .00000
  .00218 .00000 .00000 -.15215 1 ROOT NO. 25 26 27 -12.89327 -8.40477 -7.11598 1 .00000 .00001
  -.05602 2 .00000 -.00001 .14187 3 -.05448 -.16408 -.00001 4 .00000 .00001 -.05602 5 -.00002 .00001
  -.03852 6 .12917 .00278 .00000 7 .00002 .00000 .10340 8 -.00003 .00001 -.08988 9 -.07453 .14378
  .00001 10 -.00053 -.00045 -.17821 11 .00083 -.00031 .18738 12 .09540 -.27784 -.00003 13 -.10669
  -.09693 .00468 14 .16830 -.06147 .19042 15 -.20141 -.17340 -.00001 16 .10774 .09791 -.11882 17
  -.16997 .06208 -.08536 18 .27772 .00929 -.00001 19 .10711 .09732 .00391 20 -.16893 .06168 .19053
  21 -.20024 -.17394 -.00001 22 -.10788 -.09799 -.11868 23 .17012 -.06213 -.08531 24 .27742 .00930
  -.00001 25 -.00020 -.00020 .10086 26 .00032 -.00010 -.20243 27 .04414 .24640 .00002 MASS-WEIGHTED
  COORDINATE ANALYSIS ROOT NO. 1 2 3 4 5 6 153.40462 176.74860 443.16487 839.60836 963.48945
  1035.30652 1 .00003 -.00025 .28734 -.00036 .19843 -.00135 2 -.00003 -.00020 .33907 -.00008 .38161
  .00093 3 .03715 .08929 .00014 .10759 -.00008 -.15382 4 -.00010 -.00015 .26865 .00000 -.03897
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  -.00003 13 -.12496 -.10213 .00504 14 .19712 -.06477 .20490 15 -.23590 -.18270 -.00001 16 .12620
  .10316 -.12785 17 -.19908 .06541 -.09185 18 .32528 .00978 -.00001 19 .12546 .10253 .00421 20
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  .25961 .00002 1 DESCRIPTION OF VIBRATIONS VIBRATION 1 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ.
  153.40 C 1 -- H 4 28.8% (319.9%) .0% T-DIPOLE .4723 C 1 -- H 5 27.3% .3% TRAVEL .1743 C 1 -- H 7
  27.3% .3% RED. MASS 7.2338 C 2 -- O 3 5.4% .0% VIBRATION 2 ATOM PAIR ENERGY CONTRIBUTION RADIAL
  FREQ. 176.75 C 1 -- H 4 22.0% (177.3%) .0% T-DIPOLE .6448 C 1 -- H 7 18.1% 3.0% TRAVEL .1855 C 1
  -- H 5 18.0% 3.0% RED. MASS 5.5421 C 1 -- C 2 12.1% .0% VIBRATION 3 ATOM PAIR ENERGY CONTRIBUTION
  RADIAL FREQ. 443.16 C 2 -- O 3 25.1% (165.4%) .7% T-DIPOLE .2984 C 1 -- C 2 19.8% .1% TRAVEL .0666
  C 1 -- H 5 11.6% 3.5% RED. MASS 17.1472 C 1 -- H 7 11.6% 3.1% VIBRATION 4 ATOM PAIR ENERGY
  CONTRIBUTION RADIAL FREQ. 839.61 C 2 -- H 6 26.1% ( 77.4%) 7.5% T-DIPOLE .0395 C 2 -- H 8 26.1%
  7.5% TRAVEL .1704 C 1 -- H 7 14.6% 2.4% RED. MASS 1.3829 C 1 -- H 5 14.6% 2.4% VIBRATION 5 ATOM
  PAIR ENERGY CONTRIBUTION RADIAL FREQ. 963.49 C 1 -- H 4 34.4% ( 86.2%) 18.8% T-DIPOLE .0931 C 1 --
  H 5 18.1% 1.4% TRAVEL .1065 C 1 -- H 7 18.0% 1.4% RED. MASS 3.0860 C 1 -- C 2 12.0% 49.2% C 2 -- O
  3 10.1% 99.6% VIBRATION 6 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1035.31 C 2 -- H 6 32.4% (
  69.7%) 6.3% T-DIPOLE .2176 C 2 -- H 8 32.4% 6.3% TRAVEL .1498 C 1 -- C 2 10.7% .0% RED. MASS
  1.4514 C 2 -- O 3 8.6% .0% VIBRATION 7 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1082.02 C 1 -- C
  2 30.8% ( 88.2%) 93.3% T-DIPOLE .2589 C 1 -- H 5 11.3% 40.9% TRAVEL .0862 C 1 -- H 7 11.3% 40.3%
  RED. MASS 4.1919 C 1 -- H 4 11.0% .5% VIBRATION 8 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ.
  1121.88 C 2 -- H 6 18.2% ( 53.5%) 8.9% T-DIPOLE .1006 C 2 -- H 8 17.2% 9.6% TRAVEL .1284 C 1 -- H
  7 16.8% 13.7% RED. MASS 1.8233 C 1 -- H 5 16.7% 13.8% C 1 -- C 2 15.6% .0% C 1 -- H 4 10.3% .0%
  VIBRATION 9 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1124.61 C 2 -- H 8 27.0% ( 57.0%) 3.6%
  T-DIPOLE .1224 C 2 -- H 6 25.7% 4.7% TRAVEL .1124 C 2 -- O 3 24.8% 96.9% RED. MASS 2.3744 O 3 -- H
  9 12.3% 25.7% 1 VIBRATION 10 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1286.33 O 3 -- H 9 31.7% (
  65.3%) .2% T-DIPOLE .5793 C 2 -- O 3 19.7% 97.0% TRAVEL .1043 C 2 -- H 6 16.3% 1.2% RED. MASS
  2.4082 C 2 -- H 8 16.2% 1.2% VIBRATION 11 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1364.13 O 3
  -- H 9 16.0% ( 44.9%) 8.2% T-DIPOLE .0930 C 1 -- H 4 13.6% 1.2% TRAVEL .1232 C 2 -- H 8 12.7% .0%
  RED. MASS 1.6273 C 2 -- H 6 12.7% .0% C 1 -- H 7 12.4% 2.4% C 1 -- H 5 12.4% 2.4% C 2 -- O 3 11.9%
  51.7% VIBRATION 12 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1381.15 C 2 -- H 8 28.8% ( 63.3%)
  5.3% T-DIPOLE .5093 C 2 -- H 6 28.8% 5.3% TRAVEL .1023 C 2 -- O 3 19.9% 92.7% RED. MASS 2.3336 C 1
  -- C 2 14.0% 3.1% VIBRATION 13 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1401.89 C 1 -- H 4 52.8%
  ( 62.3%) .0% T-DIPOLE .0461 C 1 -- H 7 21.8% 9.8% TRAVEL .1783 C 1 -- H 5 20.7% 11.0% RED. MASS
  .7561 C 1 -- C 2 4.7% .0% VIBRATION 14 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1412.49 C 1 -- H
  5 42.2% ( 56.5%) 1.5% T-DIPOLE .1373 C 1 -- H 7 41.1% 1.7% TRAVEL .1719 C 1 -- H 4 9.7% 52.6% RED.
  MASS .8074 C 1 -- C 2 5.7% .6% VIBRATION 15 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1436.87 C 1
  -- C 2 22.7% ( 61.4%) 98.9% T-DIPOLE .2460 C 2 -- H 8 12.8% 2.2% TRAVEL .0905 C 2 -- H 6 12.8%
  2.2% RED. MASS 2.8644 C 1 -- H 5 11.7% 3.4% C 1 -- H 7 11.7% 3.4% C 1 -- H 4 11.1% 4.6% VIBRATION
  16 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 2912.39 C 2 -- H 8 49.1% ( 72.8%) 96.3% T-DIPOLE
  .2265 C 2 -- H 6 48.3% 96.2% TRAVEL .1215 C 1 -- C 2 1.2% .0% RED. MASS .7846 C 2 -- O 3 1.2% .0%
  VIBRATION 17 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 2974.75 C 2 -- H 6 49.7% ( 69.6%) 97.7%
  T-DIPOLE .1240 C 2 -- H 8 48.7% 97.6% TRAVEL .1330 C 2 -- O 3 .7% 30.8% RED. MASS .6403 C 1 -- C 2
  .7% 34.7% 1 VIBRATION 18 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3087.07 C 1 -- H 5 52.0% (
  74.4%) 97.5% T-DIPOLE .0664 C 1 -- H 7 45.8% 96.5% TRAVEL .1207 C 1 -- H 4 1.1% 5.0% RED. MASS
  .7501 C 1 -- C 2 1.0% .0% VIBRATION 19 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3091.74 C 1 -- H
  4 65.7% ( 83.6%) 98.9% T-DIPOLE .0387 C 1 -- H 7 19.6% 87.1% TRAVEL .1203 C 1 -- H 5 13.6% 80.6%
  RED. MASS .7537 C 1 -- C 2 1.0% .0% VIBRATION 20 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ.
  3186.85 C 1 -- H 7 33.9% ( 56.1%) 97.1% T-DIPOLE .0647 C 1 -- H 5 33.7% 97.1% TRAVEL .1365 C 1 --
  H 4 32.1% 96.9% RED. MASS .5676 C 1 -- C 2 .3% 100.0% VIBRATION 21 ATOM PAIR ENERGY CONTRIBUTION
  RADIAL FREQ. 3910.21 O 3 -- H 9 99.6% (100.0%) 100.0% T-DIPOLE .1813 C 2 -- O 3 .4% 7.5% TRAVEL
  .1114 RED. MASS .6944 TOTAL CPU TIME: 3.00 SECONDS == MOPAC DONE ==

In der Reihenfolge der Ergebnisse werden die wichtigsten Datengruppen ausgewiesen.

Eingabe-Daten

  • kartesische Koordinaten der Startstruktur
  • CYCLE - sind die Struktur-Optimierungsschritte
  • FINAL HEAT OF FORMATION - die Bildungsenthalpie der optimierten Struktur
  • optimierte Struktur in inneren Koordinaten (Z-Matrix)
  • EIGENVECTORS - listet in aufsteigender Folge die Energien der MOs (in eV) und die zugehörigen Eigenvektoren
  • NET ATOMIC CHARGES - Ladungen und Elektronendichten der Atome und Dipolmoment (in Debye)
  • MASS-WEIGHTED... - Schwingungswellenzahlen (in cm - 1 ) mit den Auslenkungsvektoren (x-, y- und z-Richtung je Atom). Man beachte die sechs Nullschwingungen am Ende der Matrix
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