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AMPAC 8 User Manual |
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AMPAC 8 User Manual |
This example illustrates another method to complete a force calculation using the conrotary cyclization transition state of cis-1,3-butadiene → cyclobutene as an example. The vibrations will be more intuitively interpretable because the eigenmodes are expressed in terms of the internal coordinates using LTRD.
am1 rhf singlet bonds t=auto ltrd grad inertial Conrotary cyclization TS LTRD on TS, INERTIAL C 0.000000 0 0.000000 0 0.000000 0 0 0 0 C 1.368591 1 0.000000 0 0.000000 0 1 0 0 C 1.467760 1 101.846287 1 0.000000 0 2 1 0 C 1.467760 1 105.846287 1 -18.651781 1 1 2 3 H 1.088208 1 133.192008 1 157.464541 1 1 2 3 H 1.088208 1 125.192008 1 145.464541 1 2 1 4 H 1.096007 1 117.078638 1 133.669157 1 4 1 2 H 1.095904 1 124.139890 1 139.767746 1 3 2 1 H 1.098257 1 124.343753 1 -63.184369 1 4 1 2 H 1.098289 1 117.265822 1 -67.054326 1 3 2 1 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-44-13-0000006474-hpux
SUMMARY OF AM1 CALCULATION
Feb-12-2004
AMPAC Version 8.13
Presented by:
Semichem, Inc.
PO Box 1649
Shawnee KS 66222
(913)268-3271
(913)268-3445 (fax)
FORMULA: C4H6
Conrotary cyclization TS
LTRD on TS, INERTIAL
GEOMETRY OPTIMISED : GRADIENT NORM MINIMISED
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 81.094359 kcal
= 339.379892 kJ
ELECTRONIC ENERGY = -1951.479396 eV
CORE-CORE REPULSION = 1360.156913 eV
TOTAL ENERGY = -591.322482 eV
GRADIENT NORM = 0.064094 
RMS GRADIENT NORM = 0.013083
UNSTABLE MODE(S) = 1 ( ACCURATE )
DIPOLE = 0.446229 debyes
NO. OF FILLED LEVELS = 11 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 9.07 eV
MOLECULAR POINT GROUP = C2 0.100000
MOLECULAR WEIGHT = 54.091
COMPUTATION TIME = 0.28 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET BONDS T=AUTO LTRD GRAD INERTIAL
Conrotary cyclization TS
LTRD on TS, INERTIAL
C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1709
C 1.388703 1 0.000000 0 0.000000 0 1 0 0 -0.1709
C 1.427744 1 103.835133 1 0.000000 0 2 1 0 -0.1858
C 1.427798 1 103.830880 1 -18.665958 1 1 2 3 -0.1858
H 1.088195 1 129.198977 1 154.427150 1 1 2 3 0.1382
H 1.088201 1 129.193239 1 154.426969 1 2 1 4 0.1382
H 1.095944 1 121.105230 1 136.759657 1 4 1 2 0.0989
H 1.095942 1 121.109065 1 136.769421 1 3 2 1 0.0989
H 1.098245 1 120.319526 1 -65.093035 1 4 1 2 0.1195
H 1.098254 1 120.311874 1 -65.090114 1 3 2 1 0.1195
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-44-13-0000006474-hpux
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 8.13
* Presented by:
*
* Semichem, Inc.
* PO Box 1649
* Shawnee KS 66222
* (913)268-3271
* (913)268-3445 (fax)
*
* LTRD - MINIMISE GRADIENT USING FULL-NEWTON
* T=AUTO - AUTOMATIC DETERMINATION OF ALLOWED TIME
* BONDS - FINAL BOND-ORDER MATRIX TO BE PRINTED
* GRADIENTS- ALL GRADIENTS TO BE PRINTED
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
* AM1 - THE AM1 HAMILTONIAN TO BE USED
*******************************************************************************
AM1 RHF SINGLET BONDS T=AUTO LTRD GRAD INERTIAL
Conrotary cyclization TS
LTRD on TS, INERTIAL
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 1.36859 * 1
3 C 1.46776 * 101.84629 * 2 1
4 C 1.46776 * 105.84629 * -18.65178 * 1 2 3
5 H 1.08821 * 133.19201 * 157.46454 * 1 2 3
6 H 1.08821 * 125.19201 * 145.46454 * 2 1 4
7 H 1.09601 * 117.07864 * 133.66916 * 4 1 2
8 H 1.09590 * 124.13989 * 139.76775 * 3 2 1
9 H 1.09826 * 124.34375 * -63.18437 * 4 1 2
10 H 1.09829 * 117.26582 * -67.05433 * 3 2 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
C1 0.10000000
SINGLET STATE CALCULATION
** REFERENCES TO PARAMETERS **
H (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 6 0.0000 0.0000 0.0000
2 6 1.3686 0.0000 0.0000
3 6 1.6699 1.4365 0.0000
4 6 -0.4008 1.3378 0.4516
5 1 -0.7448 -0.7328 -0.3041
6 1 1.9957 -0.8554 0.2434
7 1 -1.1852 1.8440 -0.1226
8 1 2.4739 1.8963 0.5859
9 1 -0.1764 1.7496 1.4447
10 1 1.4007 2.0071 -0.8990
STANDARD DEVIATION ON ENERGY (KCAL) 0.00000014507
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.00000687 0.00000955 0.00000763
GRADIENT MINIMIZATION BY QUADRATIC & RELAXATION METHOD
24 OPTIMIZED VARIABLES, GRADIENT (COMPONENT) < 1.0D-01 CYCLES < 10
CYCLE 2 ENERGY 8.10943588D+01 RMS-G 1.31D-02 MAX-G 5.54D-02 INDEX: 1
FIRST EIGENVALUES : -3.20D+02 2.79D+01 3.00D+01 4.05D+01 4.33D+01 5.91D+01
7.29D+01 7.57D+01 7.90D+01 1.01D+02 1.46D+02 1.78D+02 1.80D+02 3.13D+02
3.77D+02 7.77D+02 7.80D+02 8.16D+02 8.32D+02 8.38D+02 8.48D+02 9.53D+02
1.40D+03 1.86D+03
ROUND-OFF STD DEV.: 8.88D-02 1.34D-02 1.44D-02 1.79D-02 1.94D-02 2.77D-02
3.48D-02 3.51D-02 3.82D-02 4.83D-02 6.72D-02 3.39D-02 3.36D-02 1.06D-01
9.82D-02 6.88D-02 6.75D-02 6.23D-02 5.86D-02 5.22D-02 6.47D-02 7.75D-02
1.08D-01 1.20D-01
COORD 1.3887D+00 1.4277D+00 1.0384D+02 1.4278D+00 1.0383D+02 -1.8666D+01
1.0882D+00 1.2920D+02 1.5443D+02 1.0882D+00 1.2919D+02 1.5443D+02
1.0959D+00 1.2111D+02 1.3676D+02 1.0959D+00 1.2111D+02 1.3677D+02
1.0982D+00 1.2032D+02 -6.5093D+01 1.0983D+00 1.2031D+02 -6.5090D+01
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1), 
REDUCED FORCE CONSTANTS (MILLIDYNE/ANGSTROMS),
DIPOLE DERIVATIVES (DEBYE/ANGSTROMS),
AND NORMAL MODES (CARTESIAN COORDINATES):
FREQ : -849.293 -0.000 -0.000 -0.000 -0.000 0.000 0.000 418.039
ERROR : 0.699 0.000 0.000 0.000 0.000 0.000 0.000 0.223
F-CST : -0.21249 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.05148
DIP(X): 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
DIP(Y): 0.241 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.025
DIP(Z): 0.040 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.004
DIP TOT 0.245 0.000 0.000 0.000 0.000 0.000 0.000 0.026
1C (x) -0.0285 0.0078 -0.0001 -0.0072 0.0065 0.0562 0.1467 -0.0090
1C (y) 0.0545 -0.1376 0.0458 0.0008 -0.0558 -0.0003 -0.0325 0.0256
1C (z) -0.0121 0.0098 0.0969 0.0725 0.0954 -0.1221 0.0452 -0.1113
2C (x) 0.0285 0.0078 -0.0001 -0.0072 0.0065 0.0562 0.1467 0.0090
2C (y) 0.0478 -0.0905 0.0769 -0.0382 0.0496 0.0805 0.0102 -0.0114
2C (z) 0.0289 0.0502 0.1062 0.1651 0.0044 0.0054 0.0164 0.1136
3C (x) 0.1304 -0.0392 -0.0311 0.0317 -0.0988 -0.0245 0.1041 -0.0515
3C (y) -0.0527 -0.0789 0.0845 -0.0478 0.0756 0.1004 0.0207 0.0020
3C (z) -0.0313 0.0816 0.1375 0.0035 -0.1453 0.0605 -0.0169 -0.0638
4C (x) -0.1304 -0.0497 -0.0324 0.0001 -0.0642 -0.0610 0.1155 0.0515
4C (y) -0.0599 -0.1560 0.0289 0.0694 -0.0410 -0.0278 -0.0346 -0.0186
4C (z) 0.0128 0.0202 0.1220 -0.1250 -0.0028 -0.1310 0.0275 0.0610
5H (x) 0.0336 0.0442 0.0194 -0.0043 0.0404 0.1339 0.1625 0.0076
5H (y) 0.0596 -0.1552 0.0381 -0.0283 -0.1415 -0.0341 -0.0605 0.1253
5H (z) -0.1527 -0.0220 0.0763 0.1279 0.2103 -0.1983 0.0739 -0.3398
6H (x) -0.0336 0.0332 0.0180 -0.0375 0.0767 0.0956 0.1745 -0.0076
6H (y) 0.0076 -0.0687 0.0901 -0.0440 0.1112 0.1188 0.0333 0.0100
6H (z) 0.1637 0.0572 0.0934 0.3224 0.0362 0.0542 0.0179 0.3620
7H (x) -0.2418 -0.0549 -0.0419 0.0485 -0.1394 -0.0497 0.0879 0.0688
7H (y) -0.1187 -0.1756 0.0212 0.0273 -0.1463 -0.0660 -0.0683 0.1154
7H (z) 0.1310 0.0059 0.1285 -0.2544 -0.0029 -0.1946 0.0334 0.1965
8H (x) 0.2418 -0.0710 -0.0440 -0.0003 -0.0860 -0.1060 0.1055 -0.0688
8H (y) -0.0705 -0.0618 0.0890 0.0153 0.1953 0.1359 0.0574 0.1722
8H (z) -0.1621 0.1108 0.1509 0.0054 -0.2331 0.1405 -0.0407 -0.1492
9H (x) 0.2075 -0.0903 -0.0466 -0.0586 -0.0222 -0.1734 0.1266 0.0818
9H (y) 0.1483 -0.1631 0.0134 0.1976 0.0718 -0.0304 -0.0075 -0.2227
9H (z) -0.1381 0.0327 0.1305 -0.1513 -0.0494 -0.1020 0.0161 0.1243
10H (x) -0.2075 -0.0357 -0.0394 0.1069 -0.2033 0.0176 0.0667 -0.0818
10H (y) 0.0963 -0.0742 0.0968 -0.1550 -0.0228 0.1002 -0.0033 -0.1712
10H (z) 0.1783 0.0840 0.1490 -0.0979 -0.1867 0.0479 -0.0235 -0.1891
FREQ : 661.593 710.519 756.265 872.825 891.570 986.124 997.253 1031.078
ERROR : 0.394 0.192 0.410 0.356 0.294 0.487 0.414 0.636
F-CST : 0.12895 0.14872 0.16849 0.22443 0.23417 0.28648 0.29298 0.31319
DIP(X): -0.199 0.263 -0.000 0.000 -0.024 -0.000 0.260 -0.000
DIP(Y): 0.054 -0.088 -0.419 0.632 -0.181 -0.799 -0.043 0.141
DIP(Z): -0.329 0.539 -0.069 0.104 1.102 -0.131 0.263 0.023
DIP TOT 0.388 0.606 0.425 0.640 1.117 0.809 0.373 0.143
1C (x) -0.0116 -0.0743 0.0180 -0.0076 0.0616 0.0132 -0.0044 -0.0146
1C (y) -0.0304 -0.0853 0.0225 -0.0213 0.0704 -0.0004 0.0073 -0.0273
1C (z) 0.0205 -0.0289 -0.0015 0.0836 -0.0406 -0.0077 -0.0665 0.1015
2C (x) -0.0116 -0.0743 -0.0179 0.0075 0.0616 -0.0132 -0.0043 0.0146
2C (y) 0.0223 0.0901 0.0208 0.0066 -0.0537 -0.0028 0.0143 0.0066
2C (z) 0.0292 -0.0000 0.0086 -0.0860 -0.0610 0.0071 -0.0654 -0.1048
3C (x) 0.0081 0.0529 0.1001 -0.0135 -0.0417 -0.0611 -0.0078 0.0217
3C (y) 0.0036 0.0529 0.0103 -0.0009 -0.0467 0.0220 0.0180 0.0016
3C (z) 0.0055 -0.0127 -0.0517 -0.0441 -0.0101 0.0418 0.0882 0.0852
4C (x) 0.0081 0.0529 -0.1001 0.0135 -0.0417 0.0611 -0.0079 -0.0218
4C (y) -0.0052 -0.0461 -0.0068 -0.0150 0.0474 0.0342 -0.0454 0.0288
4C (z) 0.0041 -0.0290 0.0522 0.0415 0.0054 -0.0324 0.0779 -0.0802
5H (x) 0.0220 -0.0577 0.0563 -0.0171 -0.0020 -0.0551 -0.0988 0.1147
5H (y) 0.0169 -0.2375 -0.0475 0.2323 -0.1080 0.0790 -0.0415 0.0031
5H (z) -0.1359 0.2790 0.0610 -0.4374 0.4555 -0.0423 0.2215 -0.2144
6H (x) 0.0220 -0.0577 -0.0563 0.0171 -0.0020 0.0549 -0.0989 -0.1144
6H (y) 0.0275 0.1357 -0.0255 0.0800 -0.0434 0.0613 -0.0317 -0.0655
6H (z) -0.1341 0.3403 -0.0729 0.4886 0.4662 0.0658 0.2230 0.2040
7H (x) 0.3648 0.1206 -0.0219 0.1024 -0.0262 -0.4078 0.1696 -0.0656
7H (y) 0.1913 0.1429 0.0079 -0.1092 0.0929 -0.4043 -0.0926 0.2246
7H (z) -0.3531 0.1039 -0.0606 -0.2388 0.0370 0.1943 -0.2913 0.2497
8H (x) 0.3647 0.1205 0.0219 -0.1023 -0.0263 0.4080 0.1691 0.0659
8H (y) -0.0683 -0.1686 -0.0120 -0.1798 -0.0998 -0.3207 0.1814 0.2922
8H (z) -0.3957 0.0528 0.0600 0.1914 0.0055 -0.3139 -0.2460 -0.1649
9H (x) -0.3454 0.1921 -0.4403 -0.1619 -0.2086 -0.1991 0.0747 0.0718
9H (y) -0.1627 -0.2112 -0.2820 0.1733 -0.1885 -0.0326 0.3835 -0.2967
9H (z) 0.1339 -0.0010 0.2168 0.0124 0.1239 0.0532 -0.0988 0.0232
10H (x) -0.3453 0.1921 0.4404 0.1619 -0.2086 0.1991 0.0745 -0.0713
10H (y) 0.1113 0.2004 -0.1979 0.1681 0.1390 -0.0142 -0.3316 -0.2738
10H (z) 0.1789 0.0667 -0.2957 0.0436 0.1778 -0.0611 -0.2162 -0.1171
FREQ : 1047.443 1125.689 1192.071 1368.110 1390.517 1498.058 1535.379 1616.226
ERROR : 0.453 0.635 0.424 0.249 0.315 0.154 0.259 0.131
F-CST : 0.32321 0.37331 0.41863 0.55140 0.56961 0.66113 0.69448 0.76954
DIP(X): -0.076 0.000 -0.281 -0.000 -0.368 -0.001 0.369 -0.000
DIP(Y): 0.077 -0.220 0.035 -0.056 0.003 -0.034 -0.024 0.270
DIP(Z): -0.467 -0.036 -0.212 -0.009 -0.019 -0.006 0.147 0.044
DIP TOT 0.479 0.223 0.354 0.057 0.369 0.035 0.398 0.274
1C (x) 0.0324 0.0206 0.0503 -0.0115 0.0261 0.0337 -0.0426 0.1918
1C (y) 0.0163 0.0173 0.0072 -0.0738 -0.0674 -0.1031 0.1229 0.0078
1C (z) 0.0109 -0.0023 0.0269 -0.0304 -0.0206 -0.0348 0.0339 0.0055
2C (x) 0.0324 -0.0206 0.0503 0.0116 0.0261 -0.0335 -0.0427 -0.1918
2C (y) -0.0190 0.0156 -0.0154 -0.0794 0.0705 -0.1083 -0.1278 0.0092
2C (z) 0.0053 0.0077 0.0231 0.0052 0.0020 -0.0001 -0.0072 -0.0027
3C (x) -0.0928 -0.0277 -0.0371 0.0192 0.0115 0.0610 0.0379 0.0074
3C (y) -0.0095 0.0177 0.0728 0.0256 0.0048 0.1275 0.1274 -0.0322
3C (z) 0.0066 -0.0162 -0.0103 -0.0071 -0.0062 -0.0054 0.0007 0.0018
4C (x) -0.0928 0.0277 -0.0371 -0.0192 0.0115 -0.0612 0.0377 -0.0074
4C (y) 0.0069 0.0116 -0.0657 0.0220 -0.0026 0.1196 -0.1204 -0.0299
4C (z) 0.0094 0.0210 -0.0331 0.0150 -0.0075 0.0461 -0.0399 -0.0119
5H (x) 0.2434 0.5362 -0.3981 -0.0424 -0.1206 -0.0371 0.1365 0.0435
5H (y) -0.1236 -0.3809 0.3836 -0.0484 0.0542 -0.0227 -0.0446 0.1594
5H (z) -0.0970 -0.1408 0.0826 -0.0423 0.0070 -0.0868 0.0272 -0.0023
6H (x) 0.2436 -0.5360 -0.3984 0.0421 -0.1206 0.0365 0.1367 -0.0434
6H (y) 0.1483 -0.4057 -0.3900 -0.0595 -0.0535 -0.0494 0.0333 0.1503
6H (z) -0.0526 0.0115 -0.0445 0.0245 -0.0107 0.0748 0.0403 0.0531
7H (x) 0.1813 -0.0182 0.0850 -0.0413 -0.0077 -0.0836 0.0619 0.0181
7H (y) 0.3947 -0.0813 0.1008 0.2735 0.2829 -0.0907 0.0592 0.0627
7H (z) 0.0475 -0.0214 -0.0152 0.3140 0.3297 -0.1437 0.1151 0.0818
8H (x) 0.1812 0.0182 0.0850 0.0412 -0.0077 0.0834 0.0623 -0.0181
8H (y) -0.3896 -0.0839 -0.0907 0.3591 -0.3740 -0.1313 -0.0933 0.0856
8H (z) -0.0811 -0.0057 -0.0467 -0.2097 0.2222 0.1066 0.0905 -0.0574
9H (x) 0.2950 -0.0057 0.1555 -0.2813 -0.3196 0.2288 -0.1406 0.0311
9H (y) 0.0643 0.1086 -0.1376 0.3813 0.3415 -0.0709 0.0754 0.0482
9H (z) -0.0922 -0.0040 -0.0503 -0.0301 -0.0280 0.0235 -0.0519 -0.0435
10H (x) 0.2950 0.0057 0.1555 0.2810 -0.3202 -0.2281 -0.1415 -0.0311
10H (y) -0.0311 0.1016 0.1465 0.3513 -0.3151 -0.0593 -0.0549 0.0317
10H (z) -0.1078 0.0385 -0.0037 0.1504 -0.1360 -0.0446 -0.0734 0.0566
FREQ : 3166.724 3167.832 3201.558 3202.657 3255.649 3264.150
ERROR : 0.412 0.401 0.311 0.250 0.350 0.249
F-CST : 2.95425 2.95632 3.01960 3.02168 3.12250 3.13883
DIP(X): -0.198 -0.005 -1.038 -0.066 -0.360 0.003
DIP(Y): 0.059 -0.270 -0.095 0.514 0.057 0.796
DIP(Z): -0.342 -0.047 0.373 0.109 -0.295 0.134
DIP TOT 0.399 0.274 1.107 0.530 0.469 0.807
1C (x) -0.0016 -0.0015 0.0022 0.0030 0.0350 -0.0387
1C (y) -0.0027 -0.0025 0.0019 -0.0000 0.0371 -0.0414
1C (z) 0.0006 -0.0002 0.0011 -0.0002 0.0179 -0.0186
2C (x) -0.0017 0.0015 0.0025 -0.0026 0.0358 0.0380
2C (y) 0.0024 -0.0024 -0.0020 -0.0004 -0.0418 -0.0444
2C (z) 0.0015 -0.0006 0.0004 0.0003 0.0052 0.0042
3C (x) 0.0320 -0.0326 0.0271 -0.0227 0.0008 0.0048
3C (y) -0.0143 0.0142 0.0365 -0.0323 -0.0037 0.0004
3C (z) 0.0525 -0.0506 0.0027 -0.0029 0.0033 0.0037
4C (x) 0.0313 0.0334 0.0239 0.0260 0.0007 -0.0047
4C (y) -0.0031 -0.0030 -0.0312 -0.0358 0.0025 0.0015
4C (z) 0.0532 0.0536 -0.0084 -0.0087 0.0043 -0.0034
5H (x) 0.0281 0.0344 -0.0266 -0.0007 -0.4230 0.4295
5H (y) 0.0285 0.0356 -0.0293 0.0005 -0.4692 0.4749
5H (z) 0.0141 0.0173 -0.0131 0.0019 -0.2198 0.2258
6H (x) 0.0288 -0.0339 -0.0259 -0.0030 -0.4317 -0.4206
6H (y) -0.0323 0.0387 0.0308 0.0055 0.5255 0.5115
6H (z) 0.0043 -0.0049 -0.0027 -0.0020 -0.0593 -0.0607
7H (x) -0.2712 -0.2739 -0.3793 -0.4328 0.0097 0.0185
7H (y) 0.2077 0.2110 0.2723 0.3117 -0.0036 -0.0158
7H (z) -0.1517 -0.1540 -0.2427 -0.2775 0.0052 0.0113
8H (x) -0.2767 0.2662 -0.4326 0.3812 0.0090 -0.0192
8H (y) -0.1512 0.1465 -0.2058 0.1819 0.0013 -0.0116
8H (z) -0.2144 0.2073 -0.3615 0.3194 0.0054 -0.0162
9H (x) -0.1112 -0.1148 0.0942 0.1079 -0.0122 0.0060
9H (y) -0.1756 -0.1788 0.1004 0.1137 -0.0186 0.0150
9H (z) -0.5057 -0.5169 0.3413 0.3853 -0.0530 0.0384
10H (x) -0.1135 0.1131 0.1065 -0.0952 -0.0122 -0.0056
10H (y) 0.3347 -0.3293 -0.2302 0.2034 0.0349 0.0256
10H (z) -0.4315 0.4257 0.3282 -0.2893 -0.0446 -0.0304
ZERO POINT ENERGY: 53.40 kcal/mole, ERROR: 0.003
KEYWORD "INERTIAL". CARTESIAN COORDINATES IN THE INERTIAL FRAME: 
NO. ATOM X Y Z NO. ATOM X Y Z
1 6 0.0833 0.7155 -0.6893 2 6 -0.0834 0.7155 0.6893
3 6 0.0989 -0.6525 1.0552 4 6 -0.0989 -0.6525 -1.0552
5 1 0.4000 1.5252 -1.3438 6 1 -0.4001 1.5252 1.3437
7 1 0.5646 -1.1380 -1.7799 8 1 -0.5645 -1.1379 1.7801
9 1 -1.0739 -1.1385 -0.9161 10 1 1.0739 -1.1383 0.9161
NORMAL MODES (CARTESIAN COORDINATES) IN THE INERTIAL FRAME: 
FREQ : -849.293 -0.000 -0.000 -0.000 -0.000 0.000 0.000 418.039
1C (x) 0.0241 -0.0327 -0.0875 -0.0700 -0.1032 0.1128 -0.0671 0.1142
1C (y) -0.0518 0.1341 -0.0609 -0.0125 0.0396 0.0201 0.0247 -0.0072
1C (z) -0.0258 0.0039 -0.0106 -0.0157 -0.0059 0.0703 0.1396 0.0048
2C (x) -0.0241 -0.0647 -0.0917 -0.1671 0.0029 0.0009 -0.0320 -0.1142
2C (y) -0.0518 0.0811 -0.0931 0.0109 -0.0497 -0.0803 -0.0127 -0.0072
2C (z) 0.0258 0.0000 -0.0111 -0.0274 0.0069 0.0567 0.1439 -0.0048
3C (x) 0.0065 -0.0879 -0.1173 -0.0149 0.1663 -0.0402 0.0074 0.0690
3C (y) 0.0571 0.0646 -0.1057 0.0466 -0.0510 -0.1088 -0.0177 0.0084
3C (z) 0.1321 -0.0501 -0.0455 0.0302 -0.0794 -0.0295 0.1057 -0.0436
4C (x) -0.0065 -0.0390 -0.1110 0.1336 0.0038 0.1312 -0.0464 -0.0690
4C (y) 0.0571 0.1507 -0.0483 -0.0482 0.0409 0.0487 0.0296 0.0084
4C (z) -0.1321 -0.0547 -0.0461 0.0163 -0.0642 -0.0456 0.1107 0.0436
5H (x) 0.1551 -0.0088 -0.0710 -0.1293 -0.2337 0.1727 -0.1016 0.3521
5H (y) -0.0341 0.1567 -0.0500 0.0072 0.1055 0.0658 0.0477 -0.0685
5H (z) 0.0526 0.0434 0.0110 -0.0199 0.0124 0.1558 0.1514 0.0503
6H (x) -0.1552 -0.0711 -0.0791 -0.3184 -0.0267 -0.0455 -0.0331 -0.3521
6H (y) -0.0341 0.0585 -0.1041 -0.0088 -0.1156 -0.1260 -0.0357 -0.0685
6H (z) -0.0526 0.0249 0.0085 -0.0762 0.0741 0.0908 0.1718 -0.0503
7H (x) -0.1184 -0.0274 -0.1175 0.2478 -0.0040 0.1860 -0.0542 -0.1821
7H (y) 0.0958 0.1723 -0.0418 0.0144 0.1448 0.0967 0.0620 -0.1458
7H (z) -0.2579 -0.0586 -0.0564 0.0788 -0.1409 -0.0276 0.0819 0.0473
8H (x) 0.1185 -0.1100 -0.1283 -0.0028 0.2701 -0.1030 0.0365 0.1821
8H (y) 0.0959 0.0430 -0.1123 -0.0159 -0.1549 -0.1569 -0.0500 -0.1458
8H (z) 0.2578 -0.0848 -0.0599 -0.0006 -0.0540 -0.1192 0.1107 -0.0473
9H (x) 0.1342 -0.0475 -0.1201 0.1870 0.0626 0.1158 -0.0322 -0.1675
9H (y) -0.1239 0.1557 -0.0344 -0.1705 -0.0628 0.0465 0.0048 0.1996
9H (z) 0.2253 -0.0967 -0.0614 -0.0364 -0.0148 -0.1606 0.1237 0.0621
10H (x) -0.1343 -0.0899 -0.1257 0.0581 0.2036 -0.0329 0.0145 0.1675
10H (y) -0.1240 0.0596 -0.1197 0.1689 0.0527 -0.1067 0.0071 0.1996
10H (z) -0.2253 -0.0468 -0.0549 0.1147 -0.1801 0.0137 0.0690 -0.0621
FREQ : 661.593 710.519 756.265 872.825 891.570 986.124 997.253 1031.078
1C (x) -0.0236 0.0235 0.0029 -0.0845 0.0437 0.0059 0.0669 -0.1020
1C (y) 0.0267 0.0889 -0.0219 0.0075 -0.0629 0.0016 0.0035 0.0104
1C (z) -0.0145 -0.0720 0.0184 -0.0178 0.0673 0.0140 0.0037 -0.0270
2C (x) -0.0236 0.0235 -0.0029 0.0845 0.0437 -0.0058 0.0669 0.1020
2C (y) -0.0267 -0.0889 -0.0219 0.0074 0.0629 0.0016 -0.0035 0.0105
2C (z) -0.0145 -0.0720 -0.0184 0.0178 0.0673 -0.0140 0.0037 0.0271
3C (x) -0.0058 0.0146 0.0403 0.0447 0.0074 -0.0300 -0.0826 -0.0858
3C (y) -0.0045 -0.0502 -0.0018 0.0081 0.0477 -0.0285 -0.0321 -0.0154
3C (z) 0.0075 0.0551 0.1056 -0.0082 -0.0411 -0.0652 -0.0178 0.0115
4C (x) -0.0058 0.0146 -0.0403 -0.0447 0.0074 0.0299 -0.0827 0.0858
4C (y) 0.0045 0.0502 -0.0018 0.0081 -0.0477 -0.0285 0.0321 -0.0154
4C (z) 0.0075 0.0551 -0.1057 0.0082 -0.0411 0.0651 -0.0179 -0.0116
5H (x) 0.1332 -0.3046 -0.0741 0.4680 -0.4633 0.0608 -0.2119 0.1968
5H (y) 0.0054 0.1891 0.0370 -0.1582 0.0327 -0.0711 0.0050 0.0318
5H (z) 0.0382 -0.0949 0.0478 0.0393 -0.0581 -0.0481 -0.1251 0.1393
6H (x) 0.1332 -0.3046 0.0741 -0.4678 -0.4635 -0.0612 -0.2117 -0.1967
6H (y) -0.0054 -0.1891 0.0370 -0.1582 -0.0328 -0.0711 -0.0049 0.0316
6H (z) 0.0382 -0.0950 -0.0478 -0.0393 -0.0581 0.0479 -0.1252 -0.1390
7H (x) 0.3329 -0.0933 0.0633 0.2041 -0.0182 -0.2065 0.2501 -0.2006
7H (y) -0.1315 -0.1578 0.0020 0.1465 -0.0976 0.3675 0.1386 -0.2621
7H (z) 0.4077 0.1101 -0.0144 0.1278 -0.0286 -0.4358 0.2011 -0.0904
8H (x) 0.3329 -0.0933 -0.0634 -0.2041 -0.0183 0.2069 0.2499 0.2007
8H (y) 0.1315 0.1578 0.0021 0.1464 0.0976 0.3674 -0.1391 -0.2616
8H (z) 0.4076 0.1101 0.0144 -0.1278 -0.0287 0.4360 0.2005 0.0906
9H (x) -0.1159 -0.0561 -0.2049 0.0352 -0.1267 -0.0335 0.1496 -0.0792
9H (y) 0.1388 0.2086 0.2431 -0.1730 0.1659 0.0235 -0.3624 0.2890
9H (z) -0.3619 0.1868 -0.4683 -0.1588 -0.2254 -0.2046 0.0934 0.0627
10H (x) -0.1159 -0.0561 0.2050 -0.0351 -0.1267 0.0337 0.1495 0.0792
10H (y) -0.1388 -0.2086 0.2432 -0.1729 -0.1660 0.0239 0.3623 0.2891
10H (z) -0.3618 0.1867 0.4684 0.1589 -0.2254 0.2046 0.0931 -0.0623
FREQ : 1047.443 1125.689 1192.071 1368.110 1390.517 1498.058 1535.379 1616.226
1C (x) -0.0120 0.0026 -0.0312 0.0193 0.0062 0.0134 -0.0083 -0.0272
1C (y) -0.0179 -0.0167 -0.0115 0.0777 0.0698 0.1074 -0.1268 -0.0086
1C (z) 0.0312 0.0211 0.0469 -0.0093 0.0270 0.0355 -0.0439 0.1899
2C (x) -0.0121 -0.0025 -0.0312 -0.0193 0.0062 -0.0134 -0.0084 0.0272
2C (y) 0.0179 -0.0167 0.0114 0.0775 -0.0699 0.1069 0.1273 -0.0086
2C (z) 0.0312 -0.0211 0.0469 0.0093 0.0270 -0.0354 -0.0440 -0.1899
3C (x) 0.0032 0.0220 0.0263 0.0088 0.0055 0.0185 0.0152 -0.0078
3C (y) 0.0083 -0.0149 -0.0702 -0.0241 -0.0038 -0.1249 -0.1258 0.0315
3C (z) -0.0931 -0.0252 -0.0342 0.0204 0.0123 0.0637 0.0400 0.0065
4C (x) 0.0031 -0.0220 0.0263 -0.0088 0.0055 -0.0185 0.0151 0.0078
4C (y) -0.0083 -0.0149 0.0702 -0.0242 0.0037 -0.1254 0.1252 0.0315
4C (z) -0.0931 0.0252 -0.0341 -0.0204 0.0123 -0.0639 0.0398 -0.0065
5H (x) 0.0459 0.0122 0.0286 0.0387 0.0163 0.0859 -0.0502 0.0226
5H (y) 0.1377 0.3986 -0.3919 0.0546 -0.0546 0.0364 0.0396 -0.1569
5H (z) 0.2507 0.5416 -0.3975 -0.0380 -0.1195 -0.0270 0.1314 0.0466
6H (x) 0.0461 -0.0122 0.0286 -0.0387 0.0164 -0.0857 -0.0505 -0.0226
6H (y) -0.1378 0.3984 0.3920 0.0548 0.0546 0.0367 -0.0394 -0.1569
6H (z) 0.2510 -0.5414 -0.3978 0.0377 -0.1195 0.0264 0.1315 -0.0465
7H (x) -0.0048 0.0101 0.0209 -0.2586 -0.2765 0.1362 -0.1107 -0.0722
7H (y) -0.3971 0.0837 -0.0970 -0.3208 -0.3326 0.1128 -0.0771 -0.0752
7H (z) 0.1821 -0.0171 0.0882 -0.0728 -0.0412 -0.0677 0.0490 0.0095
8H (x) -0.0051 -0.0101 0.0209 0.2583 -0.2769 -0.1356 -0.1112 0.0722
8H (y) 0.3976 0.0837 0.0971 -0.3203 0.3330 0.1123 0.0774 -0.0751
8H (z) 0.1819 0.0171 0.0881 0.0727 -0.0412 0.0676 0.0493 -0.0095
9H (x) 0.0653 0.0221 0.0085 0.1247 0.1208 -0.0619 0.0799 0.0467
9H (y) -0.0485 -0.1066 0.1440 -0.3714 -0.3324 0.0661 -0.0660 -0.0405
9H (z) 0.3050 -0.0031 0.1577 -0.2683 -0.3073 0.2230 -0.1320 0.0370
10H (x) 0.0652 -0.0221 0.0085 -0.1245 0.1209 0.0615 0.0801 -0.0467
10H (y) 0.0481 -0.1065 -0.1440 -0.3710 0.3330 0.0657 0.0661 -0.0404
10H (z) 0.3051 0.0030 0.1577 0.2680 -0.3079 -0.2223 -0.1328 -0.0370
FREQ : 3166.724 3167.832 3201.558 3202.657 3255.649 3264.150
1C (x) -0.0009 -0.0001 -0.0010 -0.0001 -0.0158 0.0162
1C (y) 0.0026 0.0025 -0.0020 0.0001 -0.0395 0.0439
1C (z) -0.0017 -0.0015 0.0021 0.0030 0.0333 -0.0371
2C (x) -0.0009 0.0000 -0.0010 -0.0000 -0.0161 -0.0158
2C (y) -0.0026 0.0024 0.0019 0.0003 0.0404 0.0431
2C (z) -0.0018 0.0015 0.0024 -0.0026 0.0341 0.0364
3C (x) -0.0576 0.0558 -0.0000 0.0003 -0.0039 -0.0041
3C (y) 0.0056 -0.0058 -0.0365 0.0324 0.0031 -0.0010
3C (z) 0.0253 -0.0261 0.0273 -0.0229 0.0003 0.0043
4C (x) -0.0564 -0.0570 0.0003 -0.0003 -0.0039 0.0042
4C (y) -0.0055 -0.0058 0.0321 0.0367 -0.0031 -0.0009
4C (z) 0.0247 0.0267 0.0241 0.0261 0.0002 -0.0043
5H (x) -0.0126 -0.0153 0.0113 -0.0017 0.1905 -0.1962
5H (y) -0.0304 -0.0379 0.0310 -0.0008 0.4986 -0.5052
5H (z) 0.0268 0.0328 -0.0254 -0.0009 -0.4030 0.4088
6H (x) -0.0129 0.0151 0.0108 0.0032 0.1946 0.1923
6H (y) 0.0312 -0.0374 -0.0300 -0.0051 -0.5089 -0.4949
6H (z) 0.0275 -0.0323 -0.0247 -0.0026 -0.4114 -0.4004
7H (x) 0.2147 0.2177 0.3271 0.3740 -0.0068 -0.0158
7H (y) -0.1803 -0.1832 -0.2293 -0.2625 0.0027 0.0138
7H (z) -0.2473 -0.2496 -0.3425 -0.3907 0.0089 0.0168
8H (x) 0.2189 -0.2114 0.3729 -0.3294 -0.0062 0.0163
8H (y) 0.1839 -0.1782 0.2617 -0.2313 -0.0022 0.0141
8H (z) -0.2523 0.2426 -0.3907 0.3441 0.0083 -0.0173
9H (x) 0.4805 0.4913 -0.3295 -0.3721 0.0504 -0.0359
9H (y) 0.2553 0.2602 -0.1545 -0.1747 0.0269 -0.0211
9H (z) -0.0540 -0.0562 0.0550 0.0637 -0.0062 0.0017
10H (x) 0.4902 -0.4836 -0.3713 0.3276 0.0508 0.0346
10H (y) -0.2603 0.2559 0.1739 -0.1538 -0.0272 -0.0204
10H (z) -0.0551 0.0555 0.0624 -0.0562 -0.0062 -0.0015
NORMAL MODES (INTERNAL COORDINATES),
(b) FOR BOND, (a) FOR ANGLE, (t) FOR TWIST ANGLE:
FREQ : -849.293 -0.000 -0.000 -0.000 -0.000 0.000 0.000 418.039
2C (b) 0.0570 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0179
3C (b) -0.0732 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015
3C (a) 0.0813 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0700
4C (b) -0.0732 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0015
4C (a) 0.0813 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0700
4C (d) -0.1014 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.3357
5H (b) 0.0042 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0038
5H (a) -0.0684 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0291
5H (d) -0.1802 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.3348
6H (b) 0.0042 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0038
6H (a) -0.0684 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0291
6H (d) -0.1802 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.3348
7H (b) -0.0018 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0027
7H (a) 0.0448 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0566
7H (d) 0.1703 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1850
8H (b) -0.0018 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0027
8H (a) 0.0448 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0565
8H (d) 0.1703 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1850
9H (b) 0.0004 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0052
9H (a) 0.0691 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0568
9H (d) 0.5380 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1379
10H (b) 0.0004 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0052
10H (a) 0.0692 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0568
10H (d) 0.5380 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1378
FREQ : 661.593 710.519 756.265 872.825 891.570 986.124 997.253 1031.078
2C (b) -0.0000 -0.0000 -0.0359 0.0151 0.0000 -0.0264 0.0000 0.0292
3C (b) -0.0134 -0.0056 0.0180 -0.0123 -0.0178 0.0126 0.0028 -0.0032
3C (a) 0.0544 0.2191 0.0808 0.0071 -0.1608 -0.0385 0.0021 0.0300
4C (b) 0.0134 0.0056 0.0180 -0.0124 0.0178 0.0126 -0.0028 -0.0032
4C (a) -0.0544 -0.2191 0.0808 0.0070 0.1608 -0.0385 -0.0020 0.0302
4C (d) -0.0000 0.0000 -0.0905 0.1207 0.0000 0.0446 -0.0001 0.3473
5H (b) -0.0020 -0.0071 0.0038 0.0031 -0.0010 -0.0008 -0.0025 0.0028
5H (a) -0.0014 0.1085 -0.0463 -0.0256 -0.0108 0.0845 0.1188 -0.1975
5H (d) -0.2188 0.3637 0.0631 -0.7237 0.6829 -0.0468 0.4426 -0.2975
6H (b) 0.0020 0.0071 0.0038 0.0031 0.0010 -0.0008 0.0025 0.0028
6H (a) 0.0014 -0.1085 -0.0463 -0.0256 0.0108 0.0844 -0.1189 -0.1971
6H (d) 0.2188 -0.3636 0.0630 -0.7235 -0.6831 -0.0475 -0.4424 -0.2975
7H (b) 0.0006 -0.0096 0.0006 0.0102 -0.0016 0.0127 0.0094 -0.0120
7H (a) -0.0175 0.1558 -0.0124 -0.2028 0.0796 -0.2526 -0.2906 0.4144
7H (d) -0.5733 -0.0171 -0.1728 -0.3292 -0.0296 0.6988 -0.3801 0.0446
8H (b) -0.0006 0.0096 0.0006 0.0102 0.0016 0.0127 -0.0094 -0.0120
8H (a) 0.0175 -0.1558 -0.0125 -0.2027 -0.0796 -0.2522 0.2908 0.4139
8H (d) 0.5732 0.0170 -0.1729 -0.3293 0.0294 0.6993 0.3792 0.0453
9H (b) -0.0085 0.0094 -0.0081 -0.0119 0.0011 -0.0008 -0.0175 0.0212
9H (a) -0.0247 -0.1601 -0.1193 0.2026 -0.1464 0.0230 0.4431 -0.4400
9H (d) -0.4533 -0.0147 -0.4003 -0.2326 -0.2104 -0.3158 0.3458 -0.2813
10H (b) 0.0085 -0.0094 -0.0081 -0.0119 -0.0011 -0.0008 0.0175 0.0212
10H (a) 0.0247 0.1601 -0.1193 0.2025 0.1464 0.0224 -0.4430 -0.4398
10H (d) 0.4532 0.0147 -0.4004 -0.2326 0.2103 -0.3161 -0.3454 -0.2820
FREQ : 1047.443 1125.689 1192.071 1368.110 1390.517 1498.058 1535.379 1616.226
2C (b) -0.0000 -0.0412 -0.0000 0.0231 -0.0000 -0.0672 -0.0001 -0.3837
3C (b) -0.0208 0.0004 0.0648 0.1039 -0.0672 0.2516 0.2671 0.0075
3C (a) -0.1121 -0.0063 -0.0905 -0.0165 0.1003 0.0210 -0.1685 0.1434
4C (b) 0.0208 0.0004 -0.0648 0.1041 0.0672 0.2527 -0.2659 0.0075
4C (a) 0.1121 -0.0063 0.0905 -0.0167 -0.1003 0.0204 0.1686 0.1434
4C (d) -0.0002 -0.0380 -0.0000 -0.0304 0.0000 -0.0200 -0.0000 0.0094
5H (b) 0.0006 -0.0012 0.0016 0.0058 -0.0015 0.0059 0.0062 -0.0096
5H (a) -0.2753 -0.6084 0.5146 0.0396 0.2716 0.0869 -0.3926 0.1814
5H (d) -0.0360 0.0424 -0.1527 -0.0207 -0.0656 -0.0872 0.1333 -0.0859
6H (b) -0.0006 -0.0012 -0.0016 0.0058 0.0015 0.0059 -0.0062 -0.0096
6H (a) 0.2756 -0.6081 -0.5149 0.0390 -0.2716 0.0853 0.3930 0.1814
6H (d) 0.0363 0.0423 0.1527 -0.0205 0.0656 -0.0866 -0.1337 -0.0859
7H (b) -0.0145 0.0038 -0.0101 0.0148 0.0136 -0.0093 0.0073 -0.0118
7H (a) 0.3933 -0.1108 0.2137 0.3281 0.3921 -0.2426 0.2046 0.2278
7H (d) -0.3605 0.0485 -0.1666 0.1446 0.1094 -0.0114 0.0483 -0.0571
8H (b) 0.0145 0.0038 0.0101 0.0148 -0.0136 -0.0092 -0.0073 -0.0118
8H (a) -0.3940 -0.1107 -0.2138 0.3275 -0.3926 -0.2415 -0.2054 0.2278
8H (d) 0.3605 0.0484 0.1666 0.1445 -0.1096 -0.0112 -0.0483 -0.0571
9H (b) 0.0130 -0.0022 0.0075 0.0037 0.0059 -0.0099 0.0054 0.0028
9H (a) -0.1178 0.1128 -0.1805 0.4110 0.4027 -0.2671 0.2382 -0.0086
9H (d) 0.4671 0.0255 0.1896 -0.0748 -0.1973 0.2495 -0.0642 0.1427
10H (b) -0.0130 -0.0022 -0.0075 0.0037 -0.0059 -0.0099 -0.0054 0.0028
10H (a) 0.1184 0.1128 0.1805 0.4106 -0.4034 -0.2659 -0.2392 -0.0087
10H (d) -0.4667 0.0255 -0.1896 -0.0746 0.1975 0.2491 0.0652 0.1427
FREQ : 3166.724 3167.832 3201.558 3202.657 3255.649 3264.150
2C (b) -0.0000 0.0029 0.0003 -0.0056 0.0008 0.0768
3C (b) -0.0082 0.0080 0.0433 -0.0358 0.0287 0.0355
3C (a) 0.0294 -0.0259 0.0075 -0.0086 -0.0870 -0.0322
4C (b) 0.0081 0.0080 -0.0385 -0.0410 -0.0279 0.0361
4C (a) -0.0289 -0.0265 -0.0062 -0.0094 0.0863 -0.0340
4C (d) 0.0007 -0.0728 0.0005 -0.0049 -0.0001 -0.0088
5H (b) -0.0451 -0.0551 0.0447 0.0013 0.7229 -0.7386
5H (a) 0.0022 -0.0013 -0.0021 0.0033 -0.0539 0.0035
5H (d) 0.0342 -0.0371 0.0031 -0.0000 0.0191 0.0054
6H (b) 0.0463 -0.0543 -0.0435 -0.0050 -0.7380 -0.7235
6H (a) -0.0021 -0.0013 0.0017 0.0036 0.0540 0.0024
6H (d) -0.0334 -0.0378 -0.0029 -0.0004 -0.0190 0.0058
7H (b) 0.4214 0.4276 0.5561 0.6348 -0.0101 -0.0325
7H (a) -0.0585 -0.0600 0.0092 0.0104 0.0201 -0.0228
7H (d) -0.0091 -0.0081 0.0049 0.0027 -0.0054 0.0300
8H (b) -0.4299 0.4158 -0.6343 0.5591 0.0090 -0.0334
8H (a) 0.0596 -0.0588 -0.0101 0.0092 -0.0206 -0.0224
8H (d) 0.0092 -0.0080 -0.0052 0.0020 0.0060 0.0299
9H (b) -0.6020 -0.6150 0.3793 0.4283 -0.0623 0.0453
9H (a) 0.0483 0.0508 0.0275 0.0316 -0.0164 0.0134
9H (d) 0.0033 0.0008 -0.0128 -0.0107 0.0252 0.0008
10H (b) 0.6142 -0.6051 -0.4272 0.3771 0.0628 0.0437
10H (a) -0.0493 0.0497 -0.0315 0.0279 0.0166 0.0130
10H (d) -0.0033 0.0009 0.0140 -0.0090 -0.0252 0.0014
MOLECULAR WEIGHT: 54.091400 AMU
MOMENTS OF INERTIA IN 10**(-40)GRAM-CM**2: 1.36693D+02 8.89595D+01 5.99936D+01
MOMENTS OF INERTIA (CM-1): 2.04789D-01 3.14674D-01 4.66604D-01
AM1 RHF SINGLET BONDS T=AUTO LTRD GRAD INERTIAL
Conrotary cyclization TS
LTRD on TS, INERTIAL
GEOMETRY OPTIMISED : GRADIENT NORM MINIMISED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 8.13
Feb-12-2004
FINAL HEAT OF FORMATION = 81.094359 kcal
= 339.379892 kJ
ELECTRONIC ENERGY = -1951.479396 eV
CORE-CORE REPULSION = 1360.156913 eV
TOTAL ENERGY = -591.322482 eV
GRADIENT NORM = 0.064094
RMS GRADIENT NORM = 0.013083
UNSTABLE MODE(S) = 1 ( ACCURATE )
IONISATION POTENTIAL = 9.073025 eV
MOLECULAR POINT GROUP = C2 0.100000
NO. OF FILLED LEVELS = 11 (OCC = 2)
MOLECULAR WEIGHT = 54.091
SCF CALCULATIONS = 92
COMPUTATION TIME = 0.28 seconds
FINAL POINT AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 2 C BOND 1.388703 -0.027434 kcal/angstrom
2 3 C BOND 1.427744 -0.001630 kcal/angstrom
3 3 C ANGLE 103.835133 0.005296 kcal/radian
4 4 C BOND 1.427798 0.055420 kcal/angstrom
5 4 C ANGLE 103.830880 -0.002529 kcal/radian
6 4 C DIHEDRAL -18.665958 -0.001483 kcal/radian
7 5 H BOND 1.088195 -0.001712 kcal/angstrom
8 5 H ANGLE 129.198977 0.003407 kcal/radian
9 5 H DIHEDRAL 154.427150 -0.001236 kcal/radian
10 6 H BOND 1.088201 -0.002013 kcal/angstrom
11 6 H ANGLE 129.193239 -0.001554 kcal/radian
12 6 H DIHEDRAL 154.426969 -0.001837 kcal/radian
13 7 H BOND 1.095944 -0.000259 kcal/angstrom
14 7 H ANGLE 121.105230 0.001377 kcal/radian
15 7 H DIHEDRAL 136.759657 0.000022 kcal/radian
16 8 H BOND 1.095942 0.000736 kcal/angstrom
17 8 H ANGLE 121.109065 0.001135 kcal/radian
18 8 H DIHEDRAL 136.769421 0.005056 kcal/radian
19 9 H BOND 1.098245 0.003557 kcal/angstrom
20 9 H ANGLE 120.319526 0.011858 kcal/radian
21 9 H DIHEDRAL -65.093035 -0.002588 kcal/radian
22 10 H BOND 1.098254 0.003575 kcal/angstrom
23 10 H ANGLE 120.311874 -0.003583 kcal/radian
24 10 H DIHEDRAL -65.090114 -0.001981 kcal/radian
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 1.38870 * 1
3 C 1.42774 * 103.83513 * 2 1
4 C 1.42780 * 103.83088 * -18.66596 * 1 2 3
5 H 1.08819 * 129.19898 * 154.42715 * 1 2 3
6 H 1.08820 * 129.19324 * 154.42697 * 2 1 4
7 H 1.09594 * 121.10523 * 136.75966 * 4 1 2
8 H 1.09594 * 121.10906 * 136.76942 * 3 2 1
9 H 1.09824 * 120.31953 * -65.09303 * 4 1 2
10 H 1.09825 * 120.31187 * -65.09011 * 3 2 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
C2 0.10000000
RHF EIGENVALUES
-37.23621 -27.67106 -24.67975 -19.24721 -16.24071 -14.91917 -14.37767 -12.74003
-12.64659 -9.47216 -9.07302 0.56156 1.21769 4.23796 4.48563 4.57493
4.62482 4.94560 4.96850 5.29256 5.38627 6.04972
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
1 C -0.1709 4.1709
2 C -0.1709 4.1709
3 C -0.1858 4.1858
4 C -0.1858 4.1858
5 H 0.1382 0.8618
6 H 0.1382 0.8618
7 H 0.0989 0.9011
8 H 0.0989 0.9011
9 H 0.1195 0.8805
10 H 0.1195 0.8805
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. -0.000 0.368 0.060 0.373
HYBRID -0.000 0.073 0.012 0.073
SUM -0.000 0.440 0.072 0.446
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 C 1.3887 0.0000 0.0000
3 C 1.7301 1.3863 0.0000
4 C -0.3413 1.3135 0.4437
5 H -0.6878 -0.7607 -0.3640
6 H 2.0764 -0.8373 0.1014
7 H -1.1404 1.8852 -0.0417
8 H 2.5294 1.7726 0.6427
9 H -0.0862 1.6387 1.4612
10 H 1.4749 2.0200 -0.8599
ATOMIC ORBITAL ELECTRON POPULATIONS
1.23313 0.94831 0.95832 1.03113 1.23312 0.94831 0.95559 1.03385
1.27054 0.96071 0.94438 1.01015 1.27055 0.96069 0.94388 1.01065
0.86175 0.86177 0.90112 0.90110 0.88048 0.88048
BOND ORDERS AND VALENCIES
C 1 C 2 C 3 C 4 H 5 H 6
------------------------------------------------------------------------------
C 1 3.925940
C 2 1.582483 3.925949
C 3 0.007699 1.336573 3.915890
C 4 1.336560 0.007698 0.642961 3.915884
H 5 0.941906 0.009240 0.015938 0.009510 0.980888
H 6 0.009238 0.941908 0.009510 0.015940 0.000151 0.980891
H 7 0.008221 0.011551 0.001859 0.957692 0.000018 0.001018
H 8 0.011552 0.008221 0.957687 0.001860 0.001018 0.000018
H 9 0.007986 0.020291 0.000196 0.943467 0.003098 0.000009
H 10 0.020295 0.007984 0.943466 0.000196 0.000009 0.003098
H 7 H 8 H 9 H 10
------------------------------------------------------
H 7 0.990222
H 8 0.000056 0.990219
H 9 0.009432 0.000376 0.985714
H 10 0.000376 0.009432 0.000859 0.985716
FULL COMPUTATION TIME : 0.28 SECONDS
Process Info: 0.4u 0.3s 0:01 74%
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Information on the set-up and initial stages of the LTRD procedure are listed in this section. |
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Frequencies are reported just as in a FORCE calculation. We note that there is one and only one negative frequency, which indicates that this geometry is a transition state. |
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The keyword INERTIAL causes an additional display of frequencies and normal modes but this time in the inertial frame. The Cartesian coordinates representing the inertial frame are displayed here. |
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The normal mode components in the inertial frame are listed. |
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| Cartesian Frequencies and Thermodynamics (FORCE) |  |
Reaction Pathway |
Copyright © 1994, 1997, 2004, Semichem, Inc. All rights reserved. | ||