| Chapter 24. Internal Coordinate Frequencies and Gradients (LTRD) | ||
|---|---|---|
|
Part II. AMPAC™ 10 Examples |  |
| Chapter 24. Internal Coordinate Frequencies and Gradients (LTRD) | ||
|---|---|---|
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|
Part II. AMPAC™ 10 Examples | |
Table of Contents
LTRD provides an alternate way to perform a force calculation. Using this keyword, the vibrations will be more intuitively interpretable because the eigenmodes are expressed in terms of the internal coordinates. This example considered here is the conrotary cyclization transition state of cis-1,3-butadiene → cyclobutene.
am1 rhf singlet bonds t=auto ltrd grad inertial optprt 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: 2011-09-07-11-21-27-0000001228-win64
User Info: John Millam, Nahum,
SUMMARY OF AM1 CALCULATION
Sep-07-2011
AMPAC Version 10.0.1
Presented by:
Semichem, Inc.
www.semichem.com
FORMULA: C4H6
Conrotary cyclization TS
LTRD on TS, INERTIAL
GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 81.094347 kcal
= 339.379843 kJ
ELECTRONIC ENERGY = -1951.479431 eV
CORE-CORE REPULSION = 1360.156948 eV
TOTAL ENERGY = -591.322483 eV
GRADIENT NORM = 0.064262 
RMS GRADIENT NORM = 0.013117
UNSTABLE MODE(S) = 1 ( ACCURATE )
IONIZATION POTENTIAL = 9.073024 eV
HOMO-LUMO GAP = 9.634583 eV
DIPOLE = 0.446223 debyes
MOLECULAR WEIGHT = 54.091400
MOLECULAR POINT GROUP = C2 0.100000
NO. OF FILLED LEVELS = 11 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 22
COMPUTATION TIME = 0.30 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET BONDS T=AUTO LTRD GRAD INERTIAL OPTPRT
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 1.427743 1 103.835148 1 0.000000 0 2 1 0 -0.1858
C 1.427798 1 103.830874 1 -18.665967 1 1 2 3 -0.1858
H 1.088195 1 129.198998 1 154.427160 1 1 2 3 0.1382
H 1.088201 1 129.193231 1 154.426969 1 2 1 4 0.1382
H 1.095944 1 121.105226 1 136.759663 1 4 1 2 0.0989
H 1.095942 1 121.109065 1 136.769416 1 3 2 1 0.0989
H 1.098245 1 120.319526 1 -65.093018 1 4 1 2 0.1195
H 1.098254 1 120.311875 1 -65.090112 1 3 2 1 0.1195
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2011-09-07-11-21-27-0000001228-win64
User Info: John Millam, Nahum,
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 10.0.1
* Presented by:
*
* Semichem, Inc.
* www.semichem.com
*
* AM1 - THE AM1 HAMILTONIAN TO BE USED
* RHF - RESTRICTED HARTREE-FOCK CALCULATION
* LTRD - MINIMIZE GRADIENT USING FULL-NEWTON
* INERTIAL - COMPUTE FREQUENCIES IN INERTIAL FRAME
* OPTPRT - MONITOR GEOMETRY OPTIMIZATION
* T=AUTO - AUTOMATIC DETERMINATION OF ALLOWED TIME
* BONDS - PRINT NON-ZERO ELEMENTS OF FINAL BOND-ORDER MATRIX
* GRADIENTS- ALL GRADIENTS TO BE PRINTED
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
*******************************************************************************
AM1 RHF SINGLET BONDS T=AUTO LTRD GRAD INERTIAL OPTPRT
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
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 11
** 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
ATOM X Y Z
1 C 0.00000000 0.00000000 0.00000000
2 C 1.36859100 0.00000000 0.00000000
3 C 1.66990271 1.43649945 0.00000000
4 C -0.40078287 1.33782415 0.45157397
5 H -0.74481898 -0.73279340 -0.30406442
6 H 1.99574522 -0.85535660 0.24339132
7 H -1.18523722 1.84399486 -0.12258099
8 H 2.47388256 1.89628373 0.58585015
9 H -0.17643762 1.74957655 1.44469914
10 H 1.40069589 2.00706349 -0.89901228
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
LTRD CYCLE 1 ENERGY 8.51963003D+01 RMS-G 1.35D+01 MAX-G 4.13D+01 INDEX: 1
LTRD CYCLE 2 ENERGY 8.10943473D+01 RMS-G 1.31D-02 MAX-G 5.55D-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 8.37D+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 6.87D-02 6.74D-02 6.22D-02 5.89D-02 5.22D-02 6.45D-02 7.76D-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 (MILLIDYNES/ANGSTROMS),
DIPOLE DERIVATIVES (DEBYE/ANGSTROMS),
IR INTENSITIES (DEBYE**2/ANGSTROMS**2),
AND NORMAL MODES (CARTESIAN COORDINATES):
FREQ : -849.269 0.000 0.000 0.000 0.000 0.000 0.000 418.016
ERROR : 0.699 0.000 0.000 0.000 0.000 0.000 0.000 0.223
F-CST : -0.21246 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05147
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
IR ITEN 0.060 0.000 0.000 0.000 0.000 0.000 0.000 0.001
1C (x) -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1575 -0.0090
1C (y) 0.0545 -0.0860 -0.0453 0.0954 0.0415 0.0581 0.0395 0.0256
1C (z) -0.0121 -0.0512 0.1831 -0.0377 0.0177 0.0540 0.0004 -0.1113
2C (x) 0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1575 0.0090
2C (y) 0.0478 -0.1372 -0.0439 -0.0054 0.0467 -0.0157 -0.0375 -0.0114
2C (z) 0.0289 -0.0102 0.1600 0.0745 0.0504 -0.0862 -0.0123 0.1136
3C (x) 0.1304 0.0511 -0.0014 0.1006 -0.0052 0.0737 -0.0807 -0.0515
3C (y) -0.0527 -0.1497 -0.0436 -0.0302 0.0480 -0.0338 -0.0564 0.0020
3C (z) -0.0313 0.0703 -0.0068 0.0613 0.1915 -0.0721 -0.0037 -0.0638
4C (x) -0.1304 0.0353 0.0060 0.0595 -0.0154 0.1146 -0.0807 0.0515
4C (y) -0.0599 -0.0959 0.0059 0.1332 -0.0023 0.0607 0.0547 -0.0186
4C (z) 0.0128 0.0054 0.0361 -0.1039 0.1357 0.1344 0.0145 0.0610
5H (x) 0.0336 -0.0173 -0.0053 -0.0258 0.0114 -0.0772 -0.2030 0.0076
5H (y) 0.0596 -0.0421 -0.0883 0.1346 0.0739 0.1074 0.0807 0.1253
5H (z) -0.1527 -0.1102 0.2829 -0.0709 -0.0714 0.0967 0.0003 -0.3398
6H (x) -0.0336 -0.0339 0.0025 -0.0689 0.0008 -0.0343 -0.2030 -0.0076
6H (y) 0.0076 -0.1677 -0.0314 -0.0523 0.0396 -0.0558 -0.0765 0.0100
6H (z) 0.1637 -0.0324 0.2459 0.1546 -0.0138 -0.1850 -0.0256 0.3620
7H (x) -0.2418 0.0707 -0.0026 0.1401 -0.0061 0.0960 -0.0534 0.0688
7H (y) -0.1187 -0.0418 -0.0513 0.1769 0.0412 0.1202 0.1031 0.1154
7H (z) 0.1310 0.0108 -0.0170 -0.1852 0.1718 0.2351 0.0266 0.1965
8H (x) 0.2417 0.0464 0.0089 0.0767 -0.0218 0.1591 -0.0534 -0.0688
8H (y) -0.0705 -0.2118 0.0320 -0.0693 -0.0107 -0.0989 -0.1062 0.1722
8H (z) -0.1621 0.1135 -0.0649 0.1145 0.2473 -0.1393 -0.0078 -0.1492
9H (x) 0.2075 0.0172 0.0226 0.0009 -0.0405 0.2346 -0.0534 0.0818
9H (y) 0.1483 -0.1570 0.1244 0.1446 -0.0990 0.0115 0.0320 -0.2227
9H (z) -0.1381 0.0294 -0.0059 -0.0928 0.1730 0.1201 0.0150 0.1243
10H (x) -0.2075 0.0999 -0.0164 0.2160 0.0126 0.0206 -0.0534 -0.0818
10H (y) 0.0963 -0.0967 -0.1438 -0.0369 0.1296 0.0099 -0.0351 -0.1712
10H (z) 0.1783 0.0949 -0.0762 0.0221 0.2463 -0.0241 0.0039 -0.1891
FREQ : 661.545 710.473 756.222 872.764 891.508 986.043 997.180 1031.000
ERROR : 0.394 0.192 0.410 0.356 0.294 0.487 0.414 0.636
F-CST : 0.12891 0.14869 0.16845 0.22437 0.23412 0.28640 0.29290 0.31311
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
IR ITEN 0.151 0.367 0.181 0.410 1.248 0.655 0.139 0.020
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 0.0180 -0.0075 -0.0616 -0.0132 0.0043 -0.0146
2C (y) 0.0223 -0.0901 -0.0208 -0.0066 0.0538 -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 -0.1000 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 0.0476 -0.2322 0.1080 0.0790 0.0415 -0.0030
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 0.0435 0.0613 0.0317 0.0656
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 -0.1023 0.0262 -0.4078 -0.1697 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 -0.1690 -0.0659
8H (y) -0.0683 0.1686 0.0120 0.1798 0.0998 -0.3207 -0.1814 -0.2923
8H (z) -0.3958 -0.0528 -0.0600 -0.1914 -0.0054 -0.3139 0.2459 0.1649
9H (x) -0.3454 -0.1922 0.4403 0.1619 0.2086 -0.1991 -0.0747 -0.0718
9H (y) -0.1627 0.2112 0.2821 -0.1732 0.1885 -0.0325 -0.3835 0.2967
9H (z) 0.1339 0.0010 -0.2168 -0.0124 -0.1239 0.0532 0.0989 -0.0233
10H (x) -0.3453 -0.1920 -0.4404 -0.1620 0.2086 0.1991 -0.0745 0.0713
10H (y) 0.1113 -0.2004 0.1978 -0.1681 -0.1390 -0.0143 0.3316 0.2738
10H (z) 0.1789 -0.0667 0.2957 -0.0436 -0.1778 -0.0611 0.2162 0.1171
FREQ : 1047.370 1125.633 1191.991 1368.061 1390.425 1498.029 1535.303 1616.401
ERROR : 0.453 0.635 0.424 0.249 0.315 0.154 0.259 0.131
F-CST : 0.32313 0.37323 0.41853 0.55130 0.56947 0.66103 0.69433 0.76962
DIP(X): 0.076 0.000 -0.281 -0.001 0.368 -0.001 -0.369 0.000
DIP(Y): -0.077 0.220 0.035 -0.056 -0.003 -0.034 0.025 -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 0.273
IR ITEN 0.230 0.050 0.125 0.003 0.136 0.001 0.158 0.075
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 0.0673 -0.1033 -0.1228 -0.0079
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 -0.0260 -0.0334 0.0426 0.1919
2C (y) 0.0190 -0.0156 -0.0154 -0.0793 -0.0705 -0.1082 0.1280 -0.0091
2C (z) -0.0053 -0.0077 0.0231 0.0052 -0.0020 0.0000 0.0072 0.0027
3C (x) 0.0928 0.0276 -0.0371 0.0192 -0.0115 0.0610 -0.0380 -0.0074
3C (y) 0.0095 -0.0177 0.0728 0.0256 -0.0049 0.1273 -0.1276 0.0321
3C (z) -0.0066 0.0162 -0.0104 -0.0072 0.0062 -0.0054 -0.0007 -0.0017
4C (x) 0.0928 -0.0277 -0.0370 -0.0192 -0.0115 -0.0612 -0.0376 0.0074
4C (y) -0.0069 -0.0116 -0.0657 0.0220 0.0026 0.1197 0.1202 0.0300
4C (z) -0.0094 -0.0210 -0.0331 0.0150 0.0075 0.0461 0.0398 0.0120
5H (x) -0.2434 -0.5362 -0.3980 -0.0425 0.1205 -0.0373 -0.1364 -0.0437
5H (y) 0.1236 0.3809 0.3835 -0.0483 -0.0542 -0.0226 0.0447 -0.1593
5H (z) 0.0970 0.1408 0.0826 -0.0422 -0.0070 -0.0869 -0.0270 0.0023
6H (x) -0.2436 0.5360 -0.3984 0.0419 0.1206 0.0363 -0.1367 0.0435
6H (y) -0.1482 0.4056 -0.3900 -0.0596 0.0534 -0.0496 -0.0331 -0.1502
6H (z) 0.0526 -0.0115 -0.0445 0.0245 0.0107 0.0748 -0.0404 -0.0532
7H (x) -0.1813 0.0183 0.0850 -0.0412 0.0076 -0.0837 -0.0618 -0.0181
7H (y) -0.3947 0.0814 0.1007 0.2738 -0.2826 -0.0907 -0.0590 -0.0626
7H (z) -0.0475 0.0214 -0.0153 0.3143 -0.3294 -0.1438 -0.1149 -0.0818
8H (x) -0.1812 -0.0182 0.0850 0.0412 0.0077 0.0833 -0.0625 0.0181
8H (y) 0.3896 0.0839 -0.0908 0.3588 0.3743 -0.1309 0.0934 -0.0855
8H (z) 0.0811 0.0057 -0.0466 -0.2096 -0.2224 0.1063 -0.0906 0.0574
9H (x) -0.2950 0.0057 0.1555 -0.2816 0.3193 0.2290 0.1404 -0.0312
9H (y) -0.0643 -0.1087 -0.1376 0.3816 -0.3412 -0.0709 -0.0753 -0.0482
9H (z) 0.0922 0.0040 -0.0503 -0.0301 0.0280 0.0236 0.0519 0.0436
10H (x) -0.2950 -0.0056 0.1555 0.2809 0.3205 -0.2277 0.1417 0.0313
10H (y) 0.0311 -0.1016 0.1465 0.3510 0.3154 -0.0590 0.0549 -0.0317
10H (z) 0.1078 -0.0385 -0.0037 0.1503 0.1361 -0.0444 0.0735 -0.0566
FREQ : 3166.470 3167.597 3201.325 3202.503 3255.004 3263.498
ERROR : 0.411 0.400 0.313 0.250 0.347 0.248
F-CST : 2.95345 2.95555 3.01883 3.02105 3.12092 3.13723
DIP(X): -0.196 0.008 -1.040 0.041 -0.359 0.001
DIP(Y): 0.065 0.268 -0.081 -0.515 0.043 -0.798
DIP(Z): -0.341 0.053 0.375 -0.102 -0.298 -0.128
DIP TOT 0.399 0.273 1.109 0.527 0.468 0.808
IR ITEN 0.159 0.075 1.229 0.278 0.219 0.653
1C (x) -0.0016 0.0015 0.0022 -0.0029 0.0356 0.0382
1C (y) -0.0027 0.0026 0.0018 0.0000 0.0378 0.0408
1C (z) 0.0006 0.0002 0.0011 0.0003 0.0182 0.0183
2C (x) -0.0017 -0.0014 0.0026 0.0027 0.0351 -0.0386
2C (y) 0.0025 0.0024 -0.0022 0.0003 -0.0411 0.0450
2C (z) 0.0015 0.0006 0.0004 -0.0003 0.0051 -0.0043
3C (x) 0.0325 0.0320 0.0267 0.0235 0.0007 -0.0047
3C (y) -0.0148 -0.0140 0.0358 0.0331 -0.0037 -0.0002
3C (z) 0.0534 0.0497 0.0027 0.0031 0.0033 -0.0038
4C (x) 0.0308 -0.0339 0.0245 -0.0253 0.0008 0.0048
4C (y) -0.0032 0.0030 -0.0320 0.0350 0.0025 -0.0016
4C (z) 0.0522 -0.0545 -0.0085 0.0087 0.0043 0.0034
5H (x) 0.0276 -0.0350 -0.0262 0.0003 -0.4302 -0.4223
5H (y) 0.0279 -0.0363 -0.0288 -0.0009 -0.4771 -0.4669
5H (z) 0.0138 -0.0176 -0.0129 -0.0020 -0.2235 -0.2220
6H (x) 0.0298 0.0335 -0.0272 0.0020 -0.4245 0.4278
6H (y) -0.0334 -0.0383 0.0325 -0.0043 0.5167 -0.5202
6H (z) 0.0044 0.0048 -0.0030 0.0019 -0.0583 0.0617
7H (x) -0.2671 0.2787 -0.3897 0.4229 0.0095 -0.0192
7H (y) 0.2044 -0.2147 0.2798 -0.3045 -0.0034 0.0162
7H (z) -0.1495 0.1567 -0.2493 0.2713 0.0051 -0.0117
8H (x) -0.2793 -0.2613 -0.4241 -0.3921 0.0099 0.0180
8H (y) -0.1527 -0.1438 -0.2018 -0.1871 0.0018 0.0111
8H (z) -0.2163 -0.2035 -0.3544 -0.3285 0.0062 0.0153
9H (x) -0.1089 0.1168 0.0964 -0.1061 -0.0124 -0.0057
9H (y) -0.1720 0.1820 0.1027 -0.1120 -0.0190 -0.0146
9H (z) -0.4954 0.5260 0.3491 -0.3792 -0.0541 -0.0372
10H (x) -0.1161 -0.1110 0.1041 0.0972 -0.0124 0.0062
10H (y) 0.3418 0.3231 -0.2248 -0.2074 0.0349 -0.0271
10H (z) -0.4408 -0.4176 0.3207 0.2952 -0.0447 0.0323
ZERO POINT ENERGY: 53.38 kcal/mole, ERROR: 0.003
NORMAL MODES (INTERNAL COORDINATES),
(b) FOR BOND, (a) FOR ANGLE, (t) FOR TWIST ANGLE:
FREQ : -849.269 0.000 0.000 0.000 0.000 0.000 0.000 418.016
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 0.0566
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) 0.0691 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 : 661.545 710.473 756.222 872.764 891.508 986.043 997.180 1031.000
2C (b) 0.0000 0.0000 0.0359 -0.0151 0.0000 -0.0263 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 -0.0301
4C (b) 0.0134 -0.0056 -0.0180 0.0123 -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 0.0447 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 0.0846 -0.1188 0.1975
5H (d) -0.2188 -0.3637 -0.0633 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 0.1972
6H (d) 0.2188 0.3637 -0.0630 0.7235 0.6830 -0.0476 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 0.2905 -0.4144
7H (d) -0.5733 0.0171 0.1728 0.3292 0.0296 0.6988 0.3802 -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 0.0795 -0.2522 -0.2908 -0.4140
8H (d) 0.5732 -0.0170 0.1728 0.3293 -0.0294 0.6993 -0.3792 -0.0452
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 0.0146 0.4003 0.2326 0.2103 -0.3158 -0.3459 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 0.1192 -0.2025 -0.1464 0.0223 0.4430 0.4398
10H (d) 0.4532 -0.0148 0.4004 0.2326 -0.2104 -0.3162 0.3453 0.2820
FREQ : 1047.370 1125.633 1191.991 1368.061 1390.425 1498.029 1535.303 1616.401
2C (b) 0.0000 0.0412 0.0000 0.0230 0.0001 -0.0671 0.0000 0.3837
3C (b) 0.0208 -0.0003 0.0647 0.1037 0.0672 0.2513 -0.2675 -0.0077
3C (a) 0.1121 0.0063 -0.0905 -0.0163 -0.1004 0.0212 0.1686 -0.1433
4C (b) -0.0208 -0.0004 -0.0648 0.1041 -0.0671 0.2531 0.2656 -0.0074
4C (a) -0.1121 0.0064 0.0905 -0.0168 0.1003 0.0201 -0.1685 -0.1435
4C (d) 0.0002 0.0380 0.0000 -0.0304 0.0000 -0.0200 0.0001 -0.0093
5H (b) -0.0005 0.0012 0.0016 0.0058 0.0015 0.0059 -0.0062 0.0096
5H (a) 0.2753 0.6084 0.5146 0.0400 -0.2715 0.0874 0.3926 -0.1811
5H (d) 0.0360 -0.0424 -0.1527 -0.0207 0.0656 -0.0874 -0.1332 0.0858
6H (b) 0.0006 0.0012 -0.0016 0.0058 -0.0015 0.0059 0.0062 0.0096
6H (a) -0.2756 0.6081 -0.5150 0.0386 0.2715 0.0847 -0.3930 -0.1816
6H (d) -0.0363 -0.0423 0.1528 -0.0203 -0.0655 -0.0864 0.1337 0.0860
7H (b) 0.0145 -0.0038 -0.0101 0.0148 -0.0136 -0.0093 -0.0073 0.0118
7H (a) -0.3933 0.1109 0.2136 0.3285 -0.3918 -0.2429 -0.2041 -0.2277
7H (d) 0.3605 -0.0486 -0.1666 0.1446 -0.1093 -0.0115 -0.0484 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 0.3274 0.3929 -0.2410 0.2058 -0.2276
8H (d) -0.3605 -0.0484 0.1666 0.1444 0.1098 -0.0110 0.0483 0.0571
9H (b) -0.0130 0.0022 0.0075 0.0038 -0.0059 -0.0099 -0.0054 -0.0028
9H (a) 0.1178 -0.1129 -0.1805 0.4113 -0.4023 -0.2674 -0.2379 0.0086
9H (d) -0.4671 -0.0254 0.1896 -0.0751 0.1971 0.2496 0.0639 -0.1428
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 0.4104 0.4038 -0.2653 0.2394 0.0088
10H (d) 0.4667 -0.0255 -0.1896 -0.0746 -0.1976 0.2489 -0.0654 -0.1428
FREQ : 3166.470 3167.597 3201.325 3202.503 3255.004 3263.498
2C (b) -0.0001 -0.0030 0.0003 0.0057 -0.0005 -0.0768
3C (b) -0.0086 -0.0079 0.0426 0.0368 0.0280 -0.0359
3C (a) 0.0299 0.0253 0.0072 0.0088 -0.0865 0.0337
4C (b) 0.0079 -0.0081 -0.0394 0.0402 -0.0285 -0.0356
4C (a) -0.0284 0.0270 -0.0064 0.0092 0.0869 0.0325
4C (d) 0.0020 0.0727 0.0004 0.0049 0.0001 0.0088
5H (b) -0.0442 0.0562 0.0441 -0.0006 0.7352 0.7263
5H (a) 0.0022 0.0012 -0.0021 -0.0034 -0.0540 -0.0026
5H (d) 0.0348 0.0365 0.0032 0.0002 0.0190 -0.0058
6H (b) 0.0478 0.0537 -0.0458 0.0032 -0.7255 0.7358
6H (a) -0.0021 0.0013 0.0018 -0.0036 0.0539 -0.0033
6H (d) -0.0327 0.0384 -0.0030 0.0002 -0.0191 -0.0055
7H (b) 0.4149 -0.4351 0.5714 -0.6203 -0.0098 0.0334
7H (a) -0.0573 0.0610 0.0093 -0.0104 0.0204 0.0225
7H (d) -0.0089 0.0083 0.0050 -0.0026 -0.0059 -0.0299
8H (b) -0.4342 -0.4082 -0.6219 -0.5752 0.0104 0.0318
8H (a) 0.0608 0.0577 -0.0099 -0.0092 -0.0202 0.0227
8H (d) 0.0094 0.0078 -0.0051 -0.0021 0.0055 -0.0300
9H (b) -0.5898 0.6259 0.3879 -0.4217 -0.0636 -0.0439
9H (a) 0.0475 -0.0517 0.0283 -0.0308 -0.0166 -0.0130
9H (d) 0.0032 -0.0009 -0.0130 0.0104 0.0252 -0.0013
10H (b) 0.6272 0.5936 -0.4173 -0.3846 0.0629 -0.0463
10H (a) -0.0501 -0.0488 -0.0309 -0.0288 0.0164 -0.0133
10H (d) -0.0033 -0.0008 0.0138 0.0093 -0.0252 -0.0009
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 : -849.269 0.000 0.000 0.000 0.000 0.000 0.000 418.016
DIP(X): 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
DIP(Y): 0.245 0.000 0.000 0.000 0.000 0.000 0.000 0.026
DIP(Z): 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
DIP TOT 0.245 0.000 0.000 0.000 0.000 0.000 0.000 0.026
1C (x) -0.0241 -0.0363 0.1867 -0.0523 0.0107 0.0435 -0.0249 -0.1142
1C (y) 0.0518 -0.0931 -0.0150 0.0880 0.0438 0.0661 0.0390 0.0072
1C (z) 0.0258 -0.0044 0.0226 -0.0063 0.0013 0.0053 0.1557 -0.0048
2C (x) 0.0241 0.0121 0.1638 0.0738 0.0419 -0.0819 -0.0249 0.1142
2C (y) 0.0518 -0.1370 -0.0174 0.0067 0.0543 -0.0295 -0.0390 0.0072
2C (z) -0.0258 0.0015 0.0198 0.0089 0.0051 -0.0099 0.1557 0.0048
3C (x) -0.0065 0.0991 0.0002 0.0770 0.1792 -0.0563 -0.0042 -0.0690
3C (y) -0.0570 -0.1364 -0.0441 -0.0198 0.0784 -0.0451 -0.0563 -0.0084
3C (z) -0.1321 -0.0395 0.0015 -0.0920 0.0269 -0.0810 0.0808 0.0435
4C (x) 0.0065 0.0249 0.0352 -0.1161 0.1315 0.1357 -0.0042 0.0690
4C (y) -0.0571 -0.0938 0.0117 0.1145 0.0197 0.0817 0.0563 -0.0084
4C (z) 0.1321 -0.0325 -0.0018 -0.0739 0.0314 -0.0990 0.0808 -0.0435
5H (x) -0.1551 -0.1032 0.2908 -0.0942 -0.0805 0.0682 -0.0371 -0.3521
5H (y) 0.0341 -0.0594 -0.0413 0.1213 0.0613 0.1217 0.0796 0.0685
5H (z) -0.0526 0.0049 0.0405 0.0146 -0.0212 0.0860 0.2000 -0.0503
6H (x) 0.1552 -0.0088 0.2463 0.1516 -0.0198 -0.1764 -0.0371 0.3521
6H (y) 0.0341 -0.1707 0.0089 -0.0265 0.0368 -0.0851 -0.0796 0.0685
6H (z) 0.0526 0.0330 0.0272 0.0878 -0.0032 0.0132 0.2000 0.0503
7H (x) 0.1184 0.0258 -0.0087 -0.1931 0.1609 0.2225 0.0031 0.1821
7H (y) -0.0958 -0.0395 -0.0534 0.1445 0.0685 0.1567 0.1060 0.1458
7H (z) 0.2578 -0.0681 0.0016 -0.1645 0.0256 -0.0698 0.0542 -0.0473
8H (x) -0.1185 0.1509 -0.0677 0.1325 0.2414 -0.1014 0.0031 -0.1821
8H (y) -0.0959 -0.1906 0.0210 -0.0498 0.0296 -0.1201 -0.1060 0.1458
8H (z) -0.2578 -0.0284 -0.0171 -0.0612 0.0511 -0.1725 0.0542 0.0473
9H (x) -0.1342 0.0562 -0.0231 -0.1141 0.1805 0.1439 0.0031 0.1675
9H (y) 0.1239 -0.1501 0.1218 0.1276 -0.0697 0.0308 0.0340 -0.1996
9H (z) -0.2253 -0.0106 -0.0255 -0.0147 0.0627 -0.2189 0.0541 -0.0621
10H (x) 0.1343 0.1205 -0.0534 0.0535 0.2219 -0.0228 0.0031 -0.1675
10H (y) 0.1240 -0.0800 -0.1542 -0.0329 0.1678 0.0058 -0.0340 -0.1996
10H (z) 0.2253 -0.0860 0.0100 -0.2111 0.0141 -0.0235 0.0541 0.0621
FREQ : 661.545 710.473 756.222 872.764 891.508 986.043 997.180 1031.000
DIP(X): -0.355 -0.573 0.000 0.000 -1.106 0.000 -0.296 0.000
DIP(Y): 0.000 0.000 0.425 -0.640 0.000 -0.809 -0.001 -0.143
DIP(Z): 0.158 0.195 0.000 0.000 -0.157 0.000 0.227 0.000
DIP TOT 0.388 0.606 0.425 0.640 1.117 0.809 0.373 0.143
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 0.0074 -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 0.0301 -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 -0.0402 -0.0447 0.0074 -0.0299 -0.0827 0.0858
4C (y) -0.0045 0.0502 -0.0018 0.0081 -0.0477 0.0284 0.0322 -0.0154
4C (z) -0.0075 0.0551 -0.1056 0.0082 -0.0411 -0.0651 -0.0179 -0.0116
5H (x) -0.1332 -0.3046 -0.0742 0.4679 -0.4633 -0.0608 -0.2119 0.1967
5H (y) -0.0054 0.1891 0.0370 -0.1582 0.0327 0.0711 0.0050 0.0318
5H (z) -0.0382 -0.0950 0.0478 0.0393 -0.0581 0.0481 -0.1251 0.1393
6H (x) -0.1332 -0.3046 0.0740 -0.4678 -0.4635 0.0612 -0.2117 -0.1967
6H (y) 0.0053 -0.1891 0.0370 -0.1582 -0.0327 0.0712 -0.0049 0.0316
6H (z) -0.0382 -0.0949 -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 0.1464 -0.0976 -0.3675 0.1386 -0.2621
7H (z) -0.4077 0.1102 -0.0144 0.1278 -0.0286 0.4358 0.2012 -0.0903
8H (x) -0.3329 -0.0933 -0.0634 -0.2041 -0.0182 -0.2069 0.2498 0.2007
8H (y) -0.1315 0.1578 0.0021 0.1464 0.0976 -0.3673 -0.1391 -0.2617
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 0.2432 -0.1730 0.1659 -0.0235 -0.3624 0.2890
9H (z) 0.3619 0.1868 -0.4683 -0.1589 -0.2254 0.2046 0.0934 0.0627
10H (x) 0.1159 -0.0561 0.2049 -0.0351 -0.1267 -0.0337 0.1495 0.0792
10H (y) 0.1388 -0.2086 0.2432 -0.1729 -0.1660 -0.0240 0.3623 0.2891
10H (z) 0.3618 0.1866 0.4684 0.1589 -0.2255 -0.2046 0.0931 -0.0623
FREQ : 1047.370 1125.633 1191.991 1368.061 1390.425 1498.029 1535.303 1616.401
DIP(X): 0.479 0.000 -0.247 0.000 0.064 -0.001 -0.192 0.000
DIP(Y): 0.000 0.223 0.000 -0.057 0.000 -0.035 0.000 -0.273
DIP(Z): -0.018 0.000 0.253 0.001 -0.363 0.001 0.349 0.000
DIP TOT 0.479 0.223 0.354 0.057 0.369 0.035 0.398 0.273
1C (x) -0.0120 0.0026 0.0312 -0.0193 0.0062 -0.0134 -0.0083 -0.0272
1C (y) -0.0179 -0.0166 0.0115 -0.0777 0.0697 -0.1076 -0.1266 -0.0087
1C (z) 0.0312 0.0210 -0.0469 0.0092 0.0271 -0.0356 -0.0440 0.1899
2C (x) -0.0121 -0.0026 0.0312 0.0192 0.0062 0.0134 -0.0084 0.0272
2C (y) 0.0179 -0.0167 -0.0114 -0.0774 -0.0699 -0.1068 0.1275 -0.0085
2C (z) 0.0312 -0.0211 -0.0469 -0.0093 0.0270 0.0353 -0.0440 -0.1900
3C (x) 0.0032 0.0220 -0.0263 -0.0088 0.0055 -0.0185 0.0153 -0.0078
3C (y) 0.0083 -0.0148 0.0702 0.0241 -0.0038 0.1248 -0.1260 0.0314
3C (z) -0.0931 -0.0252 0.0342 -0.0204 0.0123 -0.0636 0.0401 0.0066
4C (x) 0.0031 -0.0220 -0.0263 0.0088 0.0055 0.0186 0.0151 0.0078
4C (y) -0.0083 -0.0149 -0.0702 0.0241 0.0037 0.1256 0.1250 0.0315
4C (z) -0.0931 0.0252 0.0341 0.0204 0.0123 0.0639 0.0397 -0.0065
5H (x) 0.0459 0.0122 -0.0286 -0.0387 0.0163 -0.0859 -0.0500 0.0226
5H (y) 0.1377 0.3987 0.3919 -0.0545 -0.0547 -0.0364 0.0397 -0.1568
5H (z) 0.2508 0.5416 0.3975 0.0381 -0.1194 0.0272 0.1313 0.0467
6H (x) 0.0461 -0.0122 -0.0286 0.0386 0.0163 0.0856 -0.0506 -0.0227
6H (y) -0.1377 0.3984 -0.3921 -0.0548 0.0545 -0.0368 -0.0392 -0.1569
6H (z) 0.2509 -0.5413 0.3979 -0.0375 -0.1195 -0.0262 0.1316 -0.0465
7H (x) -0.0048 0.0101 -0.0210 0.2589 -0.2763 -0.1363 -0.1105 -0.0722
7H (y) -0.3972 0.0838 0.0969 0.3211 -0.3323 -0.1129 -0.0769 -0.0751
7H (z) 0.1821 -0.0172 -0.0882 0.0728 -0.0411 0.0678 0.0489 0.0095
8H (x) -0.0050 -0.0101 -0.0209 -0.2581 -0.2772 0.1353 -0.1113 0.0721
8H (y) 0.3976 0.0837 -0.0971 0.3201 0.3333 -0.1120 0.0775 -0.0750
8H (z) 0.1820 0.0171 -0.0881 -0.0727 -0.0413 -0.0676 0.0495 -0.0095
9H (x) 0.0653 0.0221 -0.0085 -0.1248 0.1207 0.0620 0.0798 0.0467
9H (y) -0.0485 -0.1066 -0.1440 0.3717 -0.3321 -0.0662 -0.0659 -0.0404
9H (z) 0.3050 -0.0031 -0.1577 0.2686 -0.3071 -0.2231 -0.1317 0.0370
10H (x) 0.0652 -0.0221 -0.0085 0.1244 0.1210 -0.0613 0.0802 -0.0466
10H (y) 0.0481 -0.1065 0.1439 0.3708 0.3333 -0.0654 0.0661 -0.0404
10H (z) 0.3051 0.0030 -0.1577 -0.2679 -0.3082 0.2219 -0.1330 -0.0371
FREQ : 3166.470 3167.597 3201.325 3202.503 3255.004 3263.498
DIP(X): -0.368 0.010 0.255 -0.012 -0.342 0.003
DIP(Y): 0.009 0.273 -0.019 -0.525 -0.005 -0.808
DIP(Z): 0.153 -0.007 1.079 -0.043 0.320 -0.001
DIP TOT 0.399 0.273 1.109 0.527 0.468 0.808
1C (x) 0.0009 -0.0001 0.0010 -0.0001 0.0161 0.0159
1C (y) -0.0025 0.0026 0.0020 0.0001 0.0403 0.0432
1C (z) 0.0017 -0.0015 -0.0021 0.0029 -0.0339 -0.0365
2C (x) 0.0008 0.0000 0.0011 0.0000 0.0158 -0.0161
2C (y) 0.0027 0.0024 -0.0021 0.0003 -0.0397 0.0438
2C (z) 0.0018 0.0014 -0.0024 -0.0027 -0.0334 0.0369
3C (x) 0.0586 0.0548 0.0001 0.0006 0.0039 -0.0042
3C (y) -0.0059 -0.0057 0.0357 0.0332 -0.0031 -0.0009
3C (z) -0.0256 -0.0256 -0.0268 -0.0236 -0.0002 0.0042
4C (x) 0.0554 -0.0580 -0.0002 -0.0001 0.0040 0.0041
4C (y) 0.0054 -0.0059 -0.0330 0.0360 0.0031 -0.0010
4C (z) -0.0243 0.0272 -0.0247 0.0255 -0.0003 -0.0043
5H (x) 0.0123 -0.0156 -0.0111 -0.0018 -0.1938 -0.1930
5H (y) 0.0298 -0.0387 -0.0305 -0.0012 -0.5070 -0.4967
5H (z) -0.0263 0.0334 0.0251 -0.0006 0.4099 0.4020
6H (x) 0.0133 0.0149 -0.0114 0.0028 -0.1913 0.1955
6H (y) -0.0322 -0.0370 0.0316 -0.0039 0.5004 -0.5033
6H (z) -0.0284 -0.0319 0.0260 -0.0016 0.4045 -0.4073
7H (x) -0.2114 0.2215 -0.3360 0.3656 0.0067 -0.0163
7H (y) 0.1775 -0.1864 0.2357 -0.2565 -0.0025 0.0141
7H (z) 0.2435 -0.2539 0.3519 -0.3818 -0.0088 0.0173
8H (x) -0.2209 -0.2076 -0.3656 -0.3388 0.0070 0.0153
8H (y) -0.1858 -0.1749 -0.2566 -0.2380 0.0028 0.0135
8H (z) 0.2547 0.2381 0.3830 0.3540 -0.0091 -0.0163
9H (x) -0.4707 0.5001 0.3370 -0.3661 -0.0514 -0.0347
9H (y) -0.2501 0.2649 0.1579 -0.1720 -0.0275 -0.0205
9H (z) 0.0528 -0.0572 -0.0564 0.0626 0.0063 0.0015
10H (x) -0.5007 -0.4745 0.3628 0.3342 -0.0509 0.0368
10H (y) 0.2658 0.2511 -0.1698 -0.1568 0.0272 -0.0215
10H (z) 0.0564 0.0544 -0.0610 -0.0575 0.0063 -0.0018
MOLECULAR WEIGHT: 54.091400 AMU
MOMENTS OF INERTIA IN 10**(-40)GRAM-CM**2: 1.36696D+02 8.89613D+01 5.99948D+01
MOMENTS OF INERTIA (CM-1): 2.04789D-01 3.14674D-01 4.66604D-01
SYSTEM IS A TRANSITION STATE
CALCULATED THERMODYNAMIC PROPERTIES 
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 23 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
200 VIB. 0.1080D+01 119.28935 2.61812 0.74871
ROT. 0.1675D+05 596.17800 2.98089 22.30985
INT. 0.1809D+05 715.46735 5.59901 23.05857
TRA. 0.2115D+27 993.63000 4.96815 35.90409
TOT. 1709.09735 10.56716 58.96265
220 VIB. 0.1117D+01 179.72051 3.44024 1.03608
ROT. 0.1933D+05 655.79580 2.98089 22.59396
INT. 0.2158D+05 835.51631 6.42113 23.63004
TRA. 0.2440D+27 1092.99300 4.96815 36.37760
TOT. 1928.50931 11.38928 60.00764
240 VIB. 0.1164D+01 257.44382 4.34406 1.37365
ROT. 0.2202D+05 715.41360 2.98089 22.85333
INT. 0.2563D+05 972.85742 7.32495 24.22698
TRA. 0.2780D+27 1192.35600 4.96815 36.80989
TOT. 2165.21342 12.29310 61.03687
260 VIB. 0.1222D+01 353.89559 5.30980 1.75915
ROT. 0.2483D+05 775.03140 2.98089 23.09193
INT. 0.3034D+05 1128.92699 8.29069 24.85107
TRA. 0.3135D+27 1291.71900 4.96815 37.20755
TOT. 2420.64599 13.25884 62.05863
280 VIB. 0.1293D+01 470.12050 6.31831 2.18934
ROT. 0.2775D+05 834.64920 2.98089 23.31284
INT. 0.3588D+05 1304.76970 9.29920 25.50218
TRA. 0.3503D+27 1391.08200 4.96815 37.57573
TOT. 2695.85170 14.26735 63.07791
300 VIB. 0.1378D+01 606.79720 7.35227 2.66042
ROT. 0.3078D+05 894.26700 2.98089 23.51850
INT. 0.4243D+05 1501.06420 10.33316 26.17892
TRA. 0.3885D+27 1490.44500 4.96815 37.91850
TOT. 2991.50920 15.30131 64.09742
320 VIB. 0.1481D+01 764.28055 8.39669 3.16824
ROT. 0.3391D+05 953.88480 2.98089 23.71088
INT. 0.5021D+05 1718.16535 11.37758 26.87912
TRA. 0.4280D+27 1589.80800 4.96815 38.23914
TOT. 3307.97335 16.34573 65.11826
340 VIB. 0.1602D+01 942.65099 9.43912 3.70861
ROT. 0.3714D+05 1013.50260 2.98089 23.89159
INT. 0.5948D+05 1956.15359 12.42001 27.60020
TRA. 0.4688D+27 1689.17100 4.96815 38.54033
TOT. 3645.32459 17.38816 66.14053
360 VIB. 0.1744D+01 1141.76514 10.46960 4.27738
ROT. 0.4046D+05 1073.12040 2.98089 24.06198
INT. 0.7058D+05 2214.88554 13.45049 28.33936
TRA. 0.5107D+27 1788.53400 4.96815 38.82430
TOT. 4003.41954 18.41864 67.16366
380 VIB. 0.1912D+01 1361.30376 11.48046 4.87062
ROT. 0.4388D+05 1132.73820 2.98089 24.22315
INT. 0.8391D+05 2494.04196 14.46135 29.09377
TRA. 0.5539D+27 1887.89700 4.96815 39.09291
TOT. 4381.93896 19.42950 68.18669
400 VIB. 0.2109D+01 1600.81492 12.46607 5.48467
ROT. 0.4739D+05 1192.35600 2.98089 24.37605
INT. 0.9993D+05 2793.17092 15.44696 29.86072
TRA. 0.5982D+27 1987.26000 4.96815 39.34775
TOT. 4780.43092 20.41511 69.20847
AM1 RHF SINGLET BONDS T=AUTO LTRD GRAD INERTIAL OPTPRT
Conrotary cyclization TS
LTRD on TS, INERTIAL
GEOMETRY OPTIMIZED : GRADIENT NORM MINIMIZED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 10.0.1
Sep-07-2011
FINAL HEAT OF FORMATION = 81.094347 kcal
= 339.379843 kJ
ELECTRONIC ENERGY = -1951.479431 eV
CORE-CORE REPULSION = 1360.156948 eV
TOTAL ENERGY = -591.322483 eV
GRADIENT NORM = 0.064262
RMS GRADIENT NORM = 0.013117
UNSTABLE MODE(S) = 1 ( ACCURATE )
IONIZATION POTENTIAL = 9.073024 eV
HOMO-LUMO GAP = 9.634583 eV
MOLECULAR WEIGHT = 54.091400
MOLECULAR POINT GROUP = C2 0.100000
NO. OF FILLED LEVELS = 11 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 22
SCF CALCULATIONS = 92
COMPUTATION TIME = 0.28 SECONDS
FINAL GEOMETRY AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 2 C BOND 1.388703 -0.027627 kcal/angstrom
2 3 C BOND 1.427743 -0.001827 kcal/angstrom
3 3 C ANGLE 103.835148 0.005311 kcal/radian
4 4 C BOND 1.427798 0.055507 kcal/angstrom
5 4 C ANGLE 103.830874 -0.002565 kcal/radian
6 4 C DIHEDRAL -18.665967 -0.001513 kcal/radian
7 5 H BOND 1.088195 -0.001724 kcal/angstrom
8 5 H ANGLE 129.198998 0.003434 kcal/radian
9 5 H DIHEDRAL 154.427160 -0.001229 kcal/radian
10 6 H BOND 1.088201 -0.002054 kcal/angstrom
11 6 H ANGLE 129.193231 -0.001553 kcal/radian
12 6 H DIHEDRAL 154.426969 -0.001831 kcal/radian
13 7 H BOND 1.095944 -0.000250 kcal/angstrom
14 7 H ANGLE 121.105226 0.001370 kcal/radian
15 7 H DIHEDRAL 136.759663 0.000019 kcal/radian
16 8 H BOND 1.095942 0.000733 kcal/angstrom
17 8 H ANGLE 121.109065 0.001132 kcal/radian
18 8 H DIHEDRAL 136.769416 0.005046 kcal/radian
19 9 H BOND 1.098245 0.003553 kcal/angstrom
20 9 H ANGLE 120.319526 0.011854 kcal/radian
21 9 H DIHEDRAL -65.093018 -0.002584 kcal/radian
22 10 H BOND 1.098254 0.003560 kcal/angstrom
23 10 H ANGLE 120.311875 -0.003591 kcal/radian
24 10 H DIHEDRAL -65.090112 -0.001997 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 * 103.83515 * 2 1
4 C 1.42780 * 103.83087 * -18.66597 * 1 2 3
5 H 1.08819 * 129.19900 * 154.42716 * 1 2 3
6 H 1.08820 * 129.19323 * 154.42697 * 2 1 4
7 H 1.09594 * 121.10523 * 136.75966 * 4 1 2
8 H 1.09594 * 121.10907 * 136.76942 * 3 2 1
9 H 1.09824 * 120.31953 * -65.09302 * 4 1 2
10 H 1.09825 * 120.31188 * -65.09011 * 3 2 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
C2 0.10000000
RHF EIGENVALUES
-37.23621 -27.67107 -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 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
ATOM X Y Z
1 C 0.00000000 0.00000000 0.00000000
2 C 1.38870260 0.00000000 0.00000000
3 C 1.73011768 1.38632136 0.00000000
4 C -0.34132481 1.31347633 0.44371780
5 H -0.68775615 -0.76069023 -0.36401843
6 H 2.07637820 -0.83725619 0.10142387
7 H -1.14044227 1.88524034 -0.04165879
8 H 2.52935711 1.77264724 0.64269589
9 H -0.08617881 1.63873047 1.46119079
10 H 1.47491381 2.02002943 -0.85991125
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
| 1 C
1 C | 3.925940
| 1 C 2 C
2 C | 1.582483 3.925949
| 1 C 2 C 3 C
3 C | 0.007699 1.336573 3.915890
| 1 C 2 C 3 C 4 C
4 C | 1.336560 0.007698 0.642961 3.915884
| 1 C 2 C 3 C 4 C 5 H
5 H | 0.941906 0.009240 0.015938 0.009510 0.980888
| 1 C 2 C 3 C 4 C 5 H 6 H
6 H | 0.009238 0.941908 0.009510 0.015941 0.000151 0.980891
| 1 C 2 C 3 C 4 C 5 H 6 H
7 H | 0.008221 0.011551 0.001859 0.957692 0.000018 0.001018
| 7 H
| 0.990222
| 1 C 2 C 3 C 4 C 5 H 6 H
8 H | 0.011552 0.008221 0.957687 0.001860 0.001018 0.000018
| 7 H 8 H
| 0.000056 0.990219
| 1 C 2 C 3 C 4 C 5 H 6 H
9 H | 0.007986 0.020291 0.000196 0.943467 0.003098 0.000009
| 7 H 8 H 9 H
| 0.009432 0.000376 0.985714
| 1 C 2 C 3 C 4 C 5 H 6 H
10 H | 0.020295 0.007984 0.943466 0.000196 0.000009 0.003098
| 7 H 8 H 9 H 10 H
| 0.000376 0.009432 0.000859 0.985716
ELAPSED WALL CLOCK TIME : 0.30 SECONDS
FULL COMPUTATION TIME : 0.30 SECONDS
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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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Thermodynamic properties are listed here. By default, these properties are calculated at every 20 K in the range 200-400 K. THERMO(nnn,mmm,ooo) can be used to adjust this. |
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| Chapter 23. Cartesian Frequencies and Thermodynamics (FORCE) |  |
Chapter 25. One-Dimensional Reaction Pathway |