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*******************************************************************************
** **
** MOPAC v22.1.0 **
** **
*******************************************************************************
** Digital Object Identifier (DOI): 10.5281/zenodo.6511958 **
** Visit the DOI location for information on how to cite this program. **
*******************************************************************************
PM7 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Mon Oct 28 11:18:40 2024 *
* PM7 - The PM7 Hamiltonian to be used
*
*
*
* CHARGE ON SYSTEM = 0
*
*
*
* 1SCF - DO 1 SCF AND THEN STOP
* THREADS=1 - MULTI-THREADING NOT USED
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
* RELSCF - DEFAULT SCF CRITERION MULTIPLIED BY 1.0000
* (DEFAULT SCF CRITERION = 0.00010)
* ITRY= - DO A MAXIMUM OF 100 ITERATIONS FOR SCF
* GRADIENTS - ALL GRADIENTS TO BE PRINTED
*******************************************************************************
PM7 CHARGE=0 THREADS=1 1SCF GRADIENTS ITRY=100 RELSCF=1
Prof. Chaban greets you
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 7.19308244 * 1.84286107 * 0.03066795 *
2 H 7.45148626 * 2.49736707 * 0.85511266 *
3 H 7.03026290 * 2.13064429 * 9.54925069 *
4 C 7.80101650 * 0.52645029 * 9.93388030 *
5 H 5.80885897 * 0.09806572 * 8.28367535 *
6 C 8.99206002 * 0.46211490 * 9.93678521 *
7 H 9.41357565 * 9.46160174 * 0.11827660 *
8 H 9.90364140 * 0.99626404 * 9.51107560 *
9 C 9.60745097 * 1.19314346 * 1.38815079 *
10 H 9.72470979 * 2.04736020 * 0.72738367 *
11 C 1.22552805 * 0.62624528 * 1.46136107 *
12 H 1.55224915 * 9.74192944 * 2.55009348 *
13 H 1.71321018 * 9.67300810 * 1.70197434 *
14 C 2.14098783 * 0.84900200 * 0.59962066 *
15 H 1.80418590 * 1.64635661 * 0.00724949 *
16 C 1.74656138 * 2.15402337 * 9.61892015 *
17 H 0.83069419 * 2.25322790 * 9.04108255 *
18 H 2.70318227 * 2.60337010 * 9.51052480 *
19 C 1.07382495 * 3.32759490 * 0.76443720 *
20 H 0.12899702 * 3.14851300 * 0.18843449 *
21 C 7.66235516 * 2.73747155 * 8.74366861 *
22 H 8.06483263 * 1.74652622 * 8.39687627 *
23 C 6.47689147 * 3.19424276 * 7.97302252 *
24 H 6.80441647 * 3.74164937 * 7.05729431 *
25 H 5.86030317 * 2.39230417 * 7.54324226 *
26 C 5.64725462 * 4.14956577 * 8.87984453 *
27 H 4.96166844 * 3.52376021 * 9.52252894 *
28 C 1.77008393 * 4.40676431 * 0.79547410 *
29 H 1.73074162 * 4.12423886 * 9.82929986 *
30 H 2.88638229 * 4.47540313 * 0.73339405 *
31 C 1.05598447 * 5.52661650 * 1.55059595 *
32 H 0.11257862 * 5.89618621 * 1.07169317 *
33 C 1.99324892 * 6.74576985 * 1.84454520 *
34 H 2.27763591 * 7.22665574 * 0.89316106 *
35 H 1.42188629 * 7.53755655 * 2.37189795 *
36 C 3.23741736 * 6.32246596 * 2.64692280 *
37 H 3.99395918 * 5.89378359 * 1.92874982 *
38 C 3.84647727 * 7.52303621 * 3.36147511 *
39 H 4.02111928 * 8.36435969 * 2.64828150 *
40 H 3.12368688 * 7.95443771 * 4.08631959 *
41 C 5.13140667 * 7.11782498 * 4.09798147 *
42 H 5.90679198 * 6.65370722 * 3.43381453 *
43 C 6.49519455 * 4.94801466 * 9.76990996 *
44 H 6.91106152 * 4.46432936 * 0.52408740 *
45 H 7.41114476 * 5.67815430 * 9.64841856 *
46 C 5.95257098 * 6.30641832 * 0.14031248 *
47 H 4.86509141 * 6.18332983 * 0.10876593 *
48 C 6.26741734 * 7.23375993 * 8.93589140 *
49 H 5.47834539 * 7.17869908 * 8.23632491 *
50 H 5.83891542 * 7.70114893 * 9.92534524 *
51 H 7.25890480 * 6.99550536 * 8.75163784 *
52 C 6.49659742 * 6.82537625 * 1.35017114 *
53 H 6.54385371 * 6.03067582 * 2.13241048 *
54 H 7.54010235 * 7.17483393 * 1.27888635 *
55 H 5.93694938 * 7.69052086 * 1.75693970 *
56 C 4.79397643 * 5.06298093 * 8.00993261 *
57 H 4.16223462 * 5.72031936 * 8.61647365 *
58 H 5.44620794 * 5.71347798 * 7.38433715 *
59 H 4.12903310 * 4.53067280 * 7.32169323 *
60 C 8.56391878 * 3.67878826 * 9.03425888 *
61 H 8.27294987 * 4.02048057 * 0.32481103 *
62 H 9.59381309 * 3.59446262 * 9.57542157 *
63 H 8.65800876 * 4.68190163 * 8.58684643 *
64 C 7.16508139 * 9.81845083 * 8.73300825 *
65 H 7.82325904 * 8.93720323 * 8.71563074 *
66 H 6.14744331 * 9.95386038 * 8.56535270 *
67 H 7.87664071 * 0.20659890 * 9.12118788 *
68 C 8.88788101 * 1.02156734 * 2.32720850 *
69 H 0.05899072 * 9.73752166 * 4.88539011 *
70 H 9.15785447 * 0.42989554 * 3.29860850 *
71 H 7.81171049 * 1.32059915 * 2.51623786 *
72 C 3.35044064 * 0.98151317 * 0.72526684 *
73 H 3.27191445 * 9.80606495 * 1.16039292 *
74 H 4.27678243 * 0.99808177 * 0.09398579 *
75 H 3.77124707 * 1.03718956 * 1.79808967 *
76 C 1.17685127 * 2.57259860 * 1.98116905 *
77 H 0.05015460 * 2.19568700 * 2.33348344 *
78 H 2.24403984 * 2.74392215 * 2.48034826 *
79 H 0.56599958 * 3.10669128 * 3.10505164 *
80 C 0.69033287 * 4.96427826 * 2.87165825 *
81 H 9.86674742 * 4.20590288 * 2.72617106 *
82 H 1.07491716 * 4.11013723 * 3.53323080 *
83 H 9.98672802 * 5.40656483 * 3.56770800 *
84 C 2.89089844 * 5.27727310 * 3.65075451 *
85 H 2.15406438 * 5.71712707 * 4.42428328 *
86 H 3.05107759 * 4.26190200 * 3.22433038 *
87 H 3.40863833 * 4.81646470 * 4.56788322 *
88 C 5.75216815 * 8.32320220 * 4.77999095 *
89 H 6.70121817 * 8.08544952 * 5.28153103 *
90 H 5.98276517 * 9.14192825 * 4.09193314 *
91 H 5.09592231 * 8.75052953 * 5.54739601 *
92 C 4.90348269 * 6.04100391 * 5.12629069 *
93 H 3.97130630 * 6.21484320 * 5.69068346 *
94 H 5.08167548 * 5.03088783 * 4.74192852 *
95 H 5.66328451 * 6.05714876 * 5.93371795 *
96 Tv 10.00000000 * 0.00000000 * 0.00000000 *
97 Tv 0.00000000 * 10.00000000 * 0.00000000 *
98 Tv 0.00000000 * 0.00000000 * 10.00000000 *
THE SYSTEM IS A SOLID
UNIT CELL TRANSLATION VECTORS
X Y Z
T1 = 10.0000000 0.0000000 0.0000000
T2 = 0.0000000 10.0000000 0.0000000
T3 = 0.0000000 0.0000000 10.0000000
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 7.1931 1.8429 0.0307
2 H 7.4515 2.4974 0.8551
3 H 7.0303 2.1306 9.5493
4 C 7.8010 0.5265 9.9339
5 H 5.8089 0.0981 8.2837
6 C 8.9921 0.4621 9.9368
7 H 9.4136 9.4616 0.1183
8 H 9.9036 0.9963 9.5111
9 C 9.6075 1.1931 1.3882
10 H 9.7247 2.0474 0.7274
11 C 1.2255 0.6262 1.4614
12 H 1.5522 9.7419 2.5501
13 H 1.7132 9.6730 1.7020
14 C 2.1410 0.8490 0.5996
15 H 1.8042 1.6464 0.0072
16 C 1.7466 2.1540 9.6189
17 H 0.8307 2.2532 9.0411
18 H 2.7032 2.6034 9.5105
19 C 1.0738 3.3276 0.7644
20 H 0.1290 3.1485 0.1884
21 C 7.6624 2.7375 8.7437
22 H 8.0648 1.7465 8.3969
23 C 6.4769 3.1942 7.9730
24 H 6.8044 3.7416 7.0573
25 H 5.8603 2.3923 7.5432
26 C 5.6473 4.1496 8.8798
27 H 4.9617 3.5238 9.5225
28 C 1.7701 4.4068 0.7955
29 H 1.7307 4.1242 9.8293
30 H 2.8864 4.4754 0.7334
31 C 1.0560 5.5266 1.5506
32 H 0.1126 5.8962 1.0717
33 C 1.9932 6.7458 1.8445
34 H 2.2776 7.2267 0.8932
35 H 1.4219 7.5376 2.3719
36 C 3.2374 6.3225 2.6469
37 H 3.9940 5.8938 1.9287
38 C 3.8465 7.5230 3.3615
39 H 4.0211 8.3644 2.6483
40 H 3.1237 7.9544 4.0863
41 C 5.1314 7.1178 4.0980
42 H 5.9068 6.6537 3.4338
43 C 6.4952 4.9480 9.7699
44 H 6.9111 4.4643 0.5241
45 H 7.4111 5.6782 9.6484
46 C 5.9526 6.3064 0.1403
47 H 4.8651 6.1833 0.1088
48 C 6.2674 7.2338 8.9359
49 H 5.4783 7.1787 8.2363
50 H 5.8389 7.7011 9.9253
51 H 7.2589 6.9955 8.7516
52 C 6.4966 6.8254 1.3502
53 H 6.5439 6.0307 2.1324
54 H 7.5401 7.1748 1.2789
55 H 5.9369 7.6905 1.7569
56 C 4.7940 5.0630 8.0099
57 H 4.1622 5.7203 8.6165
58 H 5.4462 5.7135 7.3843
59 H 4.1290 4.5307 7.3217
60 C 8.5639 3.6788 9.0343
61 H 8.2729 4.0205 0.3248
62 H 9.5938 3.5945 9.5754
63 H 8.6580 4.6819 8.5868
64 C 7.1651 9.8185 8.7330
65 H 7.8233 8.9372 8.7156
66 H 6.1474 9.9539 8.5654
67 H 7.8766 0.2066 9.1212
68 C 8.8879 1.0216 2.3272
69 H 0.0590 9.7375 4.8854
70 H 9.1579 0.4299 3.2986
71 H 7.8117 1.3206 2.5162
72 C 3.3504 0.9815 0.7253
73 H 3.2719 9.8061 1.1604
74 H 4.2768 0.9981 0.0940
75 H 3.7712 1.0372 1.7981
76 C 1.1769 2.5726 1.9812
77 H 0.0502 2.1957 2.3335
78 H 2.2440 2.7439 2.4803
79 H 0.5660 3.1067 3.1051
80 C 0.6903 4.9643 2.8717
81 H 9.8667 4.2059 2.7262
82 H 1.0749 4.1101 3.5332
83 H 9.9867 5.4066 3.5677
84 C 2.8909 5.2773 3.6508
85 H 2.1541 5.7171 4.4243
86 H 3.0511 4.2619 3.2243
87 H 3.4086 4.8165 4.5679
88 C 5.7522 8.3232 4.7800
89 H 6.7012 8.0854 5.2815
90 H 5.9828 9.1419 4.0919
91 H 5.0959 8.7505 5.5474
92 C 4.9035 6.0410 5.1263
93 H 3.9713 6.2148 5.6907
94 H 5.0817 5.0309 4.7419
95 H 5.6633 6.0571 5.9337
General Reference for PM7:
"Optimization of Parameters for Semiempirical Methods VI: More Modifications to the
NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013)
https://link.springer.com/article/10.1007/s00894-012-1667-x
Empirical Formula: C31 H64 = 95 atoms
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 94
SCF CRITERION = 0.4750E-03
ALL CONVERGERS ARE NOW FORCED ON
SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
THE SYSTEM IS A SOLID
UNIT CELL TRANSLATION VECTORS
X Y Z
T1 = 10.0000000 0.0000000 0.0000000
T2 = 0.0000000 10.0000000 0.0000000
T3 = 0.0000000 0.0000000 10.0000000
-------------------------------------------------------------------------------
PM7 CHARGE=0 THREADS=1 1SCF GRADIENTS ITRY=100 RELSCF=1
Prof. Chaban greets you
1SCF WAS SPECIFIED, SO BFGS WAS NOT USED
SCF FIELD WAS ACHIEVED
PM7 CALCULATION
MOPAC v22.1.0 Windows
Mon Oct 28 11:19:22 2024
FINAL HEAT OF FORMATION = 2093.54508 KCAL/MOL = 8759.39260 KJ/MOL
H.o.F. per unit cell = 1046.77254 KCAL, for 2 unit cells, unit cell = C15 H32
GRADIENT NORM = 3903.37562 = 400.47787 PER ATOM
IONIZATION POTENTIAL = 5.403926 EV
HOMO LUMO ENERGIES (EV) = -5.404 -1.421
NO. OF FILLED LEVELS = 94
MOLECULAR WEIGHT = 436.8466 POINT GROUP: C1
VOLUME OF UNIT CELL = 1000.000 CUBIC ANGSTROMS
DENSITY = 0.725 GRAMS/CC
A = 10.000 ANGSTROMS
B = 10.000 ANGSTROMS
C = 10.000 ANGSTROMS
ALPHA = 90.000 DEGREES
BETA = 90.000 DEGREES
GAMMA = 90.000 DEGREES
Pressure required to constrain translation vectors
Tv( 96) Pressure: 16.32 GPa
Tv( 97) Pressure: 52.10 GPa
Tv( 98) Pressure: 136.90 GPa
Stress tensor in GPa using Voigt notation (xx, yy, zz, yz, xz, xy):
-26.397 -22.259 -23.777 5.216 -4.175 -1.922
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 41.977 SECONDS
COMPUTATION TIME = 40.625 SECONDS
LARGEST ATOMIC GRADIENTS
Atom Label Cartesian Gradients Cartesian Coordinates |Gradient|
X Y Z X Y Z
98 Tv -388.705 1324.977 -1970.426 0.00000 0.00000 10.00000 2406.083
5 H 870.009 -371.579 729.909 5.80886 0.09807 8.28368 1194.887
97 Tv 678.117 -749.821 621.474 0.00000 10.00000 0.00000 1186.720
1 C -303.243 486.106 -955.076 7.19308 1.84286 0.03067 1113.744
66 H -749.544 371.683 -711.489 6.14744 9.95386 8.56535 1098.263
3 H 522.902 -455.446 765.714 7.03026 2.13064 9.54925 1033.042
6 C -673.205 79.544 -125.459 8.99206 0.46211 9.93679 689.400
16 C 69.041 -534.761 358.766 1.74656 2.15402 9.61892 647.649
4 C 500.415 -161.337 -297.300 7.80102 0.52645 9.93388 604.013
72 C -504.926 124.573 -128.211 3.35044 0.98151 0.72527 535.637
68 C 253.846 62.502 -427.356 8.88788 1.02157 2.32721 500.976
9 C -198.938 86.582 352.292 9.60745 1.19314 1.38815 413.742
15 H 34.764 319.543 -171.639 1.80419 1.64636 0.00725 364.385
19 C 98.071 291.521 -115.104 1.07382 3.32759 0.76444 328.407
28 C -149.991 -283.614 -8.694 1.77008 4.40676 0.79547 320.951
96 Tv -234.830 -98.651 -174.927 10.00000 0.00000 0.00000 308.993
67 H -121.382 4.775 242.439 7.87664 0.20660 9.12119 271.170
60 C -122.856 -185.846 -132.467 8.56392 3.67879 9.03426 259.191
14 C 201.791 110.586 87.762 2.14099 0.84900 0.59962 246.275
11 C 220.975 18.258 -96.816 1.22553 0.62625 1.46136 241.944
FINAL POINT AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 1 C CARTESIAN X 7.193082 -303.242588 KCAL/ANGSTROM
2 1 C CARTESIAN Y 1.842861 486.105601 KCAL/ANGSTROM
3 1 C CARTESIAN Z 0.030668 -955.076040 KCAL/ANGSTROM
4 2 H CARTESIAN X 7.451486 7.411002 KCAL/ANGSTROM
5 2 H CARTESIAN Y 2.497367 12.650975 KCAL/ANGSTROM
6 2 H CARTESIAN Z 0.855113 -47.305413 KCAL/ANGSTROM
7 3 H CARTESIAN X 7.030263 522.902175 KCAL/ANGSTROM
8 3 H CARTESIAN Y 2.130644 -455.445787 KCAL/ANGSTROM
9 3 H CARTESIAN Z 9.549251 765.714427 KCAL/ANGSTROM
10 4 C CARTESIAN X 7.801017 500.414527 KCAL/ANGSTROM
11 4 C CARTESIAN Y 0.526450 -161.336729 KCAL/ANGSTROM
12 4 C CARTESIAN Z 9.933880 -297.300075 KCAL/ANGSTROM
13 5 H CARTESIAN X 5.808859 870.009326 KCAL/ANGSTROM
14 5 H CARTESIAN Y 0.098066 -371.579241 KCAL/ANGSTROM
15 5 H CARTESIAN Z 8.283675 729.909148 KCAL/ANGSTROM
16 6 C CARTESIAN X 8.992060 -673.204969 KCAL/ANGSTROM
17 6 C CARTESIAN Y 0.462115 79.543653 KCAL/ANGSTROM
18 6 C CARTESIAN Z 9.936785 -125.458710 KCAL/ANGSTROM
19 7 H CARTESIAN X 9.413576 -17.134885 KCAL/ANGSTROM
20 7 H CARTESIAN Y 9.461602 23.622928 KCAL/ANGSTROM
21 7 H CARTESIAN Z 0.118277 4.516712 KCAL/ANGSTROM
22 8 H CARTESIAN X 9.903641 38.308641 KCAL/ANGSTROM
23 8 H CARTESIAN Y 0.996264 17.720814 KCAL/ANGSTROM
24 8 H CARTESIAN Z 9.511076 60.080898 KCAL/ANGSTROM
25 9 C CARTESIAN X 9.607451 -198.938173 KCAL/ANGSTROM
26 9 C CARTESIAN Y 1.193143 86.581934 KCAL/ANGSTROM
27 9 C CARTESIAN Z 1.388151 352.292031 KCAL/ANGSTROM
28 10 H CARTESIAN X 9.724710 42.179366 KCAL/ANGSTROM
29 10 H CARTESIAN Y 2.047360 -10.671744 KCAL/ANGSTROM
30 10 H CARTESIAN Z 0.727384 3.379715 KCAL/ANGSTROM
31 11 C CARTESIAN X 1.225528 220.975421 KCAL/ANGSTROM
32 11 C CARTESIAN Y 0.626245 18.258170 KCAL/ANGSTROM
33 11 C CARTESIAN Z 1.461361 -96.815650 KCAL/ANGSTROM
34 12 H CARTESIAN X 1.552249 25.052112 KCAL/ANGSTROM
35 12 H CARTESIAN Y 9.741929 -9.168605 KCAL/ANGSTROM
36 12 H CARTESIAN Z 2.550093 -96.980692 KCAL/ANGSTROM
37 13 H CARTESIAN X 1.713210 9.208455 KCAL/ANGSTROM
38 13 H CARTESIAN Y 9.673008 111.594805 KCAL/ANGSTROM
39 13 H CARTESIAN Z 1.701974 -17.963453 KCAL/ANGSTROM
40 14 C CARTESIAN X 2.140988 201.791387 KCAL/ANGSTROM
41 14 C CARTESIAN Y 0.849002 110.585620 KCAL/ANGSTROM
42 14 C CARTESIAN Z 0.599621 87.762156 KCAL/ANGSTROM
43 15 H CARTESIAN X 1.804186 34.764137 KCAL/ANGSTROM
44 15 H CARTESIAN Y 1.646357 319.542844 KCAL/ANGSTROM
45 15 H CARTESIAN Z 0.007249 -171.639271 KCAL/ANGSTROM
46 16 C CARTESIAN X 1.746561 69.041489 KCAL/ANGSTROM
47 16 C CARTESIAN Y 2.154023 -534.761474 KCAL/ANGSTROM
48 16 C CARTESIAN Z 9.618920 358.766079 KCAL/ANGSTROM
49 17 H CARTESIAN X 0.830694 -6.785195 KCAL/ANGSTROM
50 17 H CARTESIAN Y 2.253228 17.523815 KCAL/ANGSTROM
51 17 H CARTESIAN Z 9.041083 59.742320 KCAL/ANGSTROM
52 18 H CARTESIAN X 2.703182 -32.957018 KCAL/ANGSTROM
53 18 H CARTESIAN Y 2.603370 -32.968057 KCAL/ANGSTROM
54 18 H CARTESIAN Z 9.510525 60.540173 KCAL/ANGSTROM
55 19 C CARTESIAN X 1.073825 98.070604 KCAL/ANGSTROM
56 19 C CARTESIAN Y 3.327595 291.520933 KCAL/ANGSTROM
57 19 C CARTESIAN Z 0.764437 -115.103525 KCAL/ANGSTROM
58 20 H CARTESIAN X 0.128997 -2.517893 KCAL/ANGSTROM
59 20 H CARTESIAN Y 3.148513 0.636975 KCAL/ANGSTROM
60 20 H CARTESIAN Z 0.188434 -57.516641 KCAL/ANGSTROM
61 21 C CARTESIAN X 7.662355 -48.780165 KCAL/ANGSTROM
62 21 C CARTESIAN Y 2.737472 35.757257 KCAL/ANGSTROM
63 21 C CARTESIAN Z 8.743669 195.727423 KCAL/ANGSTROM
64 22 H CARTESIAN X 8.064833 -37.376377 KCAL/ANGSTROM
65 22 H CARTESIAN Y 1.746526 -25.481249 KCAL/ANGSTROM
66 22 H CARTESIAN Z 8.396876 88.474033 KCAL/ANGSTROM
67 23 C CARTESIAN X 6.476891 32.337965 KCAL/ANGSTROM
68 23 C CARTESIAN Y 3.194243 -38.803312 KCAL/ANGSTROM
69 23 C CARTESIAN Z 7.973023 40.436503 KCAL/ANGSTROM
70 24 H CARTESIAN X 6.804416 -1.139192 KCAL/ANGSTROM
71 24 H CARTESIAN Y 3.741649 -0.962575 KCAL/ANGSTROM
72 24 H CARTESIAN Z 7.057294 -2.863708 KCAL/ANGSTROM
73 25 H CARTESIAN X 5.860303 1.769290 KCAL/ANGSTROM
74 25 H CARTESIAN Y 2.392304 2.272683 KCAL/ANGSTROM
75 25 H CARTESIAN Z 7.543242 -5.702788 KCAL/ANGSTROM
76 26 C CARTESIAN X 5.647255 17.291761 KCAL/ANGSTROM
77 26 C CARTESIAN Y 4.149566 20.991088 KCAL/ANGSTROM
78 26 C CARTESIAN Z 8.879845 34.130765 KCAL/ANGSTROM
79 27 H CARTESIAN X 4.961668 -2.471535 KCAL/ANGSTROM
80 27 H CARTESIAN Y 3.523760 0.531585 KCAL/ANGSTROM
81 27 H CARTESIAN Z 9.522529 2.827021 KCAL/ANGSTROM
82 28 C CARTESIAN X 1.770084 -149.991079 KCAL/ANGSTROM
83 28 C CARTESIAN Y 4.406764 -283.613854 KCAL/ANGSTROM
84 28 C CARTESIAN Z 0.795474 -8.694007 KCAL/ANGSTROM
85 29 H CARTESIAN X 1.730742 -42.027191 KCAL/ANGSTROM
86 29 H CARTESIAN Y 4.124239 -116.998366 KCAL/ANGSTROM
87 29 H CARTESIAN Z 9.829300 163.605786 KCAL/ANGSTROM
88 30 H CARTESIAN X 2.886382 -2.809853 KCAL/ANGSTROM
89 30 H CARTESIAN Y 4.475403 -0.526524 KCAL/ANGSTROM
90 30 H CARTESIAN Z 0.733394 -33.552982 KCAL/ANGSTROM
91 31 C CARTESIAN X 1.055984 -39.762026 KCAL/ANGSTROM
92 31 C CARTESIAN Y 5.526617 -36.039896 KCAL/ANGSTROM
93 31 C CARTESIAN Z 1.550596 -19.579341 KCAL/ANGSTROM
94 32 H CARTESIAN X 0.112579 -8.380379 KCAL/ANGSTROM
95 32 H CARTESIAN Y 5.896186 2.099629 KCAL/ANGSTROM
96 32 H CARTESIAN Z 1.071693 8.435046 KCAL/ANGSTROM
97 33 C CARTESIAN X 1.993249 7.474270 KCAL/ANGSTROM
98 33 C CARTESIAN Y 6.745770 1.088601 KCAL/ANGSTROM
99 33 C CARTESIAN Z 1.844545 14.791198 KCAL/ANGSTROM
100 34 H CARTESIAN X 2.277636 -3.219270 KCAL/ANGSTROM
101 34 H CARTESIAN Y 7.226656 3.456446 KCAL/ANGSTROM
102 34 H CARTESIAN Z 0.893161 0.804278 KCAL/ANGSTROM
103 35 H CARTESIAN X 1.421886 1.003573 KCAL/ANGSTROM
104 35 H CARTESIAN Y 7.537557 8.285845 KCAL/ANGSTROM
105 35 H CARTESIAN Z 2.371898 -3.453342 KCAL/ANGSTROM
106 36 C CARTESIAN X 3.237417 -15.778379 KCAL/ANGSTROM
107 36 C CARTESIAN Y 6.322466 -1.044374 KCAL/ANGSTROM
108 36 C CARTESIAN Z 2.646923 2.416625 KCAL/ANGSTROM
109 37 H CARTESIAN X 3.993959 2.298124 KCAL/ANGSTROM
110 37 H CARTESIAN Y 5.893784 -3.282108 KCAL/ANGSTROM
111 37 H CARTESIAN Z 1.928750 -1.770065 KCAL/ANGSTROM
112 38 C CARTESIAN X 3.846477 -3.806573 KCAL/ANGSTROM
113 38 C CARTESIAN Y 7.523036 -16.363668 KCAL/ANGSTROM
114 38 C CARTESIAN Z 3.361475 0.830274 KCAL/ANGSTROM
115 39 H CARTESIAN X 4.021119 -4.786143 KCAL/ANGSTROM
116 39 H CARTESIAN Y 8.364360 7.441861 KCAL/ANGSTROM
117 39 H CARTESIAN Z 2.648281 -3.982554 KCAL/ANGSTROM
118 40 H CARTESIAN X 3.123687 -0.870394 KCAL/ANGSTROM
119 40 H CARTESIAN Y 7.954438 3.320583 KCAL/ANGSTROM
120 40 H CARTESIAN Z 4.086320 -0.931219 KCAL/ANGSTROM
121 41 C CARTESIAN X 5.131407 -7.701501 KCAL/ANGSTROM
122 41 C CARTESIAN Y 7.117825 -3.707302 KCAL/ANGSTROM
123 41 C CARTESIAN Z 4.097981 -0.491327 KCAL/ANGSTROM
124 42 H CARTESIAN X 5.906792 4.511432 KCAL/ANGSTROM
125 42 H CARTESIAN Y 6.653707 -6.857387 KCAL/ANGSTROM
126 42 H CARTESIAN Z 3.433815 5.547905 KCAL/ANGSTROM
127 43 C CARTESIAN X 6.495195 -12.091444 KCAL/ANGSTROM
128 43 C CARTESIAN Y 4.948015 -74.877129 KCAL/ANGSTROM
129 43 C CARTESIAN Z 9.769910 -1.481012 KCAL/ANGSTROM
130 44 H CARTESIAN X 6.911062 -10.787682 KCAL/ANGSTROM
131 44 H CARTESIAN Y 4.464329 50.411179 KCAL/ANGSTROM
132 44 H CARTESIAN Z 0.524087 -70.860481 KCAL/ANGSTROM
133 45 H CARTESIAN X 7.411145 -45.366046 KCAL/ANGSTROM
134 45 H CARTESIAN Y 5.678154 66.470406 KCAL/ANGSTROM
135 45 H CARTESIAN Z 9.648419 52.898921 KCAL/ANGSTROM
136 46 C CARTESIAN X 5.952571 100.797150 KCAL/ANGSTROM
137 46 C CARTESIAN Y 6.306418 103.930284 KCAL/ANGSTROM
138 46 C CARTESIAN Z 0.140312 28.747561 KCAL/ANGSTROM
139 47 H CARTESIAN X 4.865091 32.311480 KCAL/ANGSTROM
140 47 H CARTESIAN Y 6.183330 -0.638795 KCAL/ANGSTROM
141 47 H CARTESIAN Z 0.108766 -22.352848 KCAL/ANGSTROM
142 48 C CARTESIAN X 6.267417 48.633323 KCAL/ANGSTROM
143 48 C CARTESIAN Y 7.233760 -7.299813 KCAL/ANGSTROM
144 48 C CARTESIAN Z 8.935891 -46.108478 KCAL/ANGSTROM
145 49 H CARTESIAN X 5.478345 -9.789702 KCAL/ANGSTROM
146 49 H CARTESIAN Y 7.178699 -18.354490 KCAL/ANGSTROM
147 49 H CARTESIAN Z 8.236325 27.540312 KCAL/ANGSTROM
148 50 H CARTESIAN X 5.838915 -6.031715 KCAL/ANGSTROM
149 50 H CARTESIAN Y 7.701149 -139.990629 KCAL/ANGSTROM
150 50 H CARTESIAN Z 9.925345 70.007746 KCAL/ANGSTROM
151 51 H CARTESIAN X 7.258905 -29.743757 KCAL/ANGSTROM
152 51 H CARTESIAN Y 6.995505 -30.827743 KCAL/ANGSTROM
153 51 H CARTESIAN Z 8.751638 34.155679 KCAL/ANGSTROM
154 52 C CARTESIAN X 6.496597 -49.647446 KCAL/ANGSTROM
155 52 C CARTESIAN Y 6.825376 -8.688038 KCAL/ANGSTROM
156 52 C CARTESIAN Z 1.350171 -110.857015 KCAL/ANGSTROM
157 53 H CARTESIAN X 6.543854 1.606964 KCAL/ANGSTROM
158 53 H CARTESIAN Y 6.030676 -4.774058 KCAL/ANGSTROM
159 53 H CARTESIAN Z 2.132410 -4.528925 KCAL/ANGSTROM
160 54 H CARTESIAN X 7.540102 -4.671910 KCAL/ANGSTROM
161 54 H CARTESIAN Y 7.174834 -5.694872 KCAL/ANGSTROM
162 54 H CARTESIAN Z 1.278886 -0.272191 KCAL/ANGSTROM
163 55 H CARTESIAN X 5.936949 -2.750667 KCAL/ANGSTROM
164 55 H CARTESIAN Y 7.690521 -2.246980 KCAL/ANGSTROM
165 55 H CARTESIAN Z 1.756940 -3.463873 KCAL/ANGSTROM
166 56 C CARTESIAN X 4.793976 16.290095 KCAL/ANGSTROM
167 56 C CARTESIAN Y 5.062981 14.363279 KCAL/ANGSTROM
168 56 C CARTESIAN Z 8.009933 14.866286 KCAL/ANGSTROM
169 57 H CARTESIAN X 4.162235 7.913860 KCAL/ANGSTROM
170 57 H CARTESIAN Y 5.720319 2.758971 KCAL/ANGSTROM
171 57 H CARTESIAN Z 8.616474 2.787326 KCAL/ANGSTROM
172 58 H CARTESIAN X 5.446208 1.859517 KCAL/ANGSTROM
173 58 H CARTESIAN Y 5.713478 7.840532 KCAL/ANGSTROM
174 58 H CARTESIAN Z 7.384337 -2.437833 KCAL/ANGSTROM
175 59 H CARTESIAN X 4.129033 -1.886218 KCAL/ANGSTROM
176 59 H CARTESIAN Y 4.530673 4.150130 KCAL/ANGSTROM
177 59 H CARTESIAN Z 7.321693 -3.220799 KCAL/ANGSTROM
178 60 C CARTESIAN X 8.563919 -122.855649 KCAL/ANGSTROM
179 60 C CARTESIAN Y 3.678788 -185.846174 KCAL/ANGSTROM
180 60 C CARTESIAN Z 9.034259 -132.467011 KCAL/ANGSTROM
181 61 H CARTESIAN X 8.272950 -19.694106 KCAL/ANGSTROM
182 61 H CARTESIAN Y 4.020481 11.968597 KCAL/ANGSTROM
183 61 H CARTESIAN Z 0.324811 64.092085 KCAL/ANGSTROM
184 62 H CARTESIAN X 9.593813 72.807953 KCAL/ANGSTROM
185 62 H CARTESIAN Y 3.594463 -22.233742 KCAL/ANGSTROM
186 62 H CARTESIAN Z 9.575422 97.464744 KCAL/ANGSTROM
187 63 H CARTESIAN X 8.658009 4.713789 KCAL/ANGSTROM
188 63 H CARTESIAN Y 4.681902 14.537420 KCAL/ANGSTROM
189 63 H CARTESIAN Z 8.586846 15.834038 KCAL/ANGSTROM
190 64 C CARTESIAN X 7.165081 88.369577 KCAL/ANGSTROM
191 64 C CARTESIAN Y 9.818451 180.813876 KCAL/ANGSTROM
192 64 C CARTESIAN Z 8.733008 127.109830 KCAL/ANGSTROM
193 65 H CARTESIAN X 7.823259 34.543916 KCAL/ANGSTROM
194 65 H CARTESIAN Y 8.937203 53.273828 KCAL/ANGSTROM
195 65 H CARTESIAN Z 8.715631 42.898790 KCAL/ANGSTROM
196 66 H CARTESIAN X 6.147443 -749.543575 KCAL/ANGSTROM
197 66 H CARTESIAN Y 9.953860 371.682674 KCAL/ANGSTROM
198 66 H CARTESIAN Z 8.565353 -711.489390 KCAL/ANGSTROM
199 67 H CARTESIAN X 7.876641 -121.382454 KCAL/ANGSTROM
200 67 H CARTESIAN Y 0.206599 4.774504 KCAL/ANGSTROM
201 67 H CARTESIAN Z 9.121188 242.438509 KCAL/ANGSTROM
202 68 C CARTESIAN X 8.887881 253.846252 KCAL/ANGSTROM
203 68 C CARTESIAN Y 1.021567 62.501539 KCAL/ANGSTROM
204 68 C CARTESIAN Z 2.327208 -427.355788 KCAL/ANGSTROM
205 69 H CARTESIAN X 0.058991 -6.460589 KCAL/ANGSTROM
206 69 H CARTESIAN Y 9.737522 -3.508137 KCAL/ANGSTROM
207 69 H CARTESIAN Z 4.885390 20.963416 KCAL/ANGSTROM
208 70 H CARTESIAN X 9.157854 11.161150 KCAL/ANGSTROM
209 70 H CARTESIAN Y 0.429896 -6.722180 KCAL/ANGSTROM
210 70 H CARTESIAN Z 3.298608 26.489204 KCAL/ANGSTROM
211 71 H CARTESIAN X 7.811710 -28.469623 KCAL/ANGSTROM
212 71 H CARTESIAN Y 1.320599 12.770592 KCAL/ANGSTROM
213 71 H CARTESIAN Z 2.516238 12.273765 KCAL/ANGSTROM
214 72 C CARTESIAN X 3.350441 -504.926403 KCAL/ANGSTROM
215 72 C CARTESIAN Y 0.981513 124.572881 KCAL/ANGSTROM
216 72 C CARTESIAN Z 0.725267 -128.211117 KCAL/ANGSTROM
217 73 H CARTESIAN X 3.271914 -68.678326 KCAL/ANGSTROM
218 73 H CARTESIAN Y 9.806065 14.248719 KCAL/ANGSTROM
219 73 H CARTESIAN Z 1.160393 13.032453 KCAL/ANGSTROM
220 74 H CARTESIAN X 4.276782 22.979273 KCAL/ANGSTROM
221 74 H CARTESIAN Y 0.998082 -14.133034 KCAL/ANGSTROM
222 74 H CARTESIAN Z 0.093986 3.828344 KCAL/ANGSTROM
223 75 H CARTESIAN X 3.771247 -9.091882 KCAL/ANGSTROM
224 75 H CARTESIAN Y 1.037190 -41.982036 KCAL/ANGSTROM
225 75 H CARTESIAN Z 1.798090 6.621126 KCAL/ANGSTROM
226 76 C CARTESIAN X 1.176851 -79.763838 KCAL/ANGSTROM
227 76 C CARTESIAN Y 2.572599 -63.530171 KCAL/ANGSTROM
228 76 C CARTESIAN Z 1.981169 -162.916234 KCAL/ANGSTROM
229 77 H CARTESIAN X 0.050155 -21.824529 KCAL/ANGSTROM
230 77 H CARTESIAN Y 2.195687 -45.958208 KCAL/ANGSTROM
231 77 H CARTESIAN Z 2.333483 -82.705163 KCAL/ANGSTROM
232 78 H CARTESIAN X 2.244040 43.092681 KCAL/ANGSTROM
233 78 H CARTESIAN Y 2.743922 28.610642 KCAL/ANGSTROM
234 78 H CARTESIAN Z 2.480348 18.702257 KCAL/ANGSTROM
235 79 H CARTESIAN X 0.566000 -20.345245 KCAL/ANGSTROM
236 79 H CARTESIAN Y 3.106691 58.811183 KCAL/ANGSTROM
237 79 H CARTESIAN Z 3.105052 56.439680 KCAL/ANGSTROM
238 80 C CARTESIAN X 0.690333 113.613978 KCAL/ANGSTROM
239 80 C CARTESIAN Y 4.964278 30.555735 KCAL/ANGSTROM
240 80 C CARTESIAN Z 2.871658 -34.205394 KCAL/ANGSTROM
241 81 H CARTESIAN X 9.866747 33.556646 KCAL/ANGSTROM
242 81 H CARTESIAN Y 4.205903 -6.843286 KCAL/ANGSTROM
243 81 H CARTESIAN Z 2.726171 21.771544 KCAL/ANGSTROM
244 82 H CARTESIAN X 1.074917 -36.281816 KCAL/ANGSTROM
245 82 H CARTESIAN Y 4.110137 -38.163212 KCAL/ANGSTROM
246 82 H CARTESIAN Z 3.533231 -2.533811 KCAL/ANGSTROM
247 83 H CARTESIAN X 9.986728 -15.225368 KCAL/ANGSTROM
248 83 H CARTESIAN Y 5.406565 -44.599594 KCAL/ANGSTROM
249 83 H CARTESIAN Z 3.567708 -6.908748 KCAL/ANGSTROM
250 84 C CARTESIAN X 2.890898 -14.777633 KCAL/ANGSTROM
251 84 C CARTESIAN Y 5.277273 21.521286 KCAL/ANGSTROM
252 84 C CARTESIAN Z 3.650755 -57.218896 KCAL/ANGSTROM
253 85 H CARTESIAN X 2.154064 2.682795 KCAL/ANGSTROM
254 85 H CARTESIAN Y 5.717127 21.182953 KCAL/ANGSTROM
255 85 H CARTESIAN Z 4.424283 32.422129 KCAL/ANGSTROM
256 86 H CARTESIAN X 3.051078 33.127932 KCAL/ANGSTROM
257 86 H CARTESIAN Y 4.261902 -4.792036 KCAL/ANGSTROM
258 86 H CARTESIAN Z 3.224330 6.764835 KCAL/ANGSTROM
259 87 H CARTESIAN X 3.408638 -11.042820 KCAL/ANGSTROM
260 87 H CARTESIAN Y 4.816465 -20.616041 KCAL/ANGSTROM
261 87 H CARTESIAN Z 4.567883 23.198014 KCAL/ANGSTROM
262 88 C CARTESIAN X 5.752168 -2.391522 KCAL/ANGSTROM
263 88 C CARTESIAN Y 8.323202 -17.442413 KCAL/ANGSTROM
264 88 C CARTESIAN Z 4.779991 -8.699828 KCAL/ANGSTROM
265 89 H CARTESIAN X 6.701218 -0.010182 KCAL/ANGSTROM
266 89 H CARTESIAN Y 8.085450 1.884171 KCAL/ANGSTROM
267 89 H CARTESIAN Z 5.281531 1.704956 KCAL/ANGSTROM
268 90 H CARTESIAN X 5.982765 -0.909647 KCAL/ANGSTROM
269 90 H CARTESIAN Y 9.141928 0.299118 KCAL/ANGSTROM
270 90 H CARTESIAN Z 4.091933 4.889020 KCAL/ANGSTROM
271 91 H CARTESIAN X 5.095922 1.095306 KCAL/ANGSTROM
272 91 H CARTESIAN Y 8.750530 1.689121 KCAL/ANGSTROM
273 91 H CARTESIAN Z 5.547396 0.430950 KCAL/ANGSTROM
274 92 C CARTESIAN X 4.903483 -23.298408 KCAL/ANGSTROM
275 92 C CARTESIAN Y 6.041004 -7.203186 KCAL/ANGSTROM
276 92 C CARTESIAN Z 5.126291 -39.187605 KCAL/ANGSTROM
277 93 H CARTESIAN X 3.971306 -0.042594 KCAL/ANGSTROM
278 93 H CARTESIAN Y 6.214843 5.857302 KCAL/ANGSTROM
279 93 H CARTESIAN Z 5.690683 5.517518 KCAL/ANGSTROM
280 94 H CARTESIAN X 5.081675 8.552763 KCAL/ANGSTROM
281 94 H CARTESIAN Y 5.030888 1.377942 KCAL/ANGSTROM
282 94 H CARTESIAN Z 4.741929 2.253444 KCAL/ANGSTROM
283 95 H CARTESIAN X 5.663285 -6.907897 KCAL/ANGSTROM
284 95 H CARTESIAN Y 6.057149 -7.415273 KCAL/ANGSTROM
285 95 H CARTESIAN Z 5.933718 2.788236 KCAL/ANGSTROM
286 96 Tv CARTESIAN X 10.000000 -234.829797 KCAL/ANGSTROM
287 96 Tv CARTESIAN Y 0.000000 -98.651084 KCAL/ANGSTROM
288 96 Tv CARTESIAN Z 0.000000 -174.926897 KCAL/ANGSTROM
289 97 Tv CARTESIAN X 0.000000 678.117229 KCAL/ANGSTROM
290 97 Tv CARTESIAN Y 10.000000 -749.821146 KCAL/ANGSTROM
291 97 Tv CARTESIAN Z 0.000000 621.474132 KCAL/ANGSTROM
292 98 Tv CARTESIAN X 0.000000 -388.704657 KCAL/ANGSTROM
293 98 Tv CARTESIAN Y 0.000000 1324.977081 KCAL/ANGSTROM
294 98 Tv CARTESIAN Z 10.000000 -1970.425774 KCAL/ANGSTROM
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 7.19308244 * 1.84286107 * 0.03066795 *
2 H 7.45148626 * 2.49736707 * 0.85511266 *
3 H 7.03026290 * 2.13064429 * 9.54925069 *
4 C 7.80101650 * 0.52645029 * 9.93388030 *
5 H 5.80885897 * 0.09806572 * 8.28367535 *
6 C 8.99206002 * 0.46211490 * 9.93678521 *
7 H 9.41357565 * 9.46160174 * 0.11827660 *
8 H 9.90364140 * 0.99626404 * 9.51107560 *
9 C 9.60745097 * 1.19314346 * 1.38815079 *
10 H 9.72470979 * 2.04736020 * 0.72738367 *
11 C 1.22552805 * 0.62624528 * 1.46136107 *
12 H 1.55224915 * 9.74192944 * 2.55009348 *
13 H 1.71321018 * 9.67300810 * 1.70197434 *
14 C 2.14098783 * 0.84900200 * 0.59962066 *
15 H 1.80418590 * 1.64635661 * 0.00724949 *
16 C 1.74656138 * 2.15402337 * 9.61892015 *
17 H 0.83069419 * 2.25322790 * 9.04108255 *
18 H 2.70318227 * 2.60337010 * 9.51052480 *
19 C 1.07382495 * 3.32759490 * 0.76443720 *
20 H 0.12899702 * 3.14851300 * 0.18843449 *
21 C 7.66235516 * 2.73747155 * 8.74366861 *
22 H 8.06483263 * 1.74652622 * 8.39687627 *
23 C 6.47689147 * 3.19424276 * 7.97302252 *
24 H 6.80441647 * 3.74164937 * 7.05729431 *
25 H 5.86030317 * 2.39230417 * 7.54324226 *
26 C 5.64725462 * 4.14956577 * 8.87984453 *
27 H 4.96166844 * 3.52376021 * 9.52252894 *
28 C 1.77008393 * 4.40676431 * 0.79547410 *
29 H 1.73074162 * 4.12423886 * 9.82929986 *
30 H 2.88638229 * 4.47540313 * 0.73339405 *
31 C 1.05598447 * 5.52661650 * 1.55059595 *
32 H 0.11257862 * 5.89618621 * 1.07169317 *
33 C 1.99324892 * 6.74576985 * 1.84454520 *
34 H 2.27763591 * 7.22665574 * 0.89316106 *
35 H 1.42188629 * 7.53755655 * 2.37189795 *
36 C 3.23741736 * 6.32246596 * 2.64692280 *
37 H 3.99395918 * 5.89378359 * 1.92874982 *
38 C 3.84647727 * 7.52303621 * 3.36147511 *
39 H 4.02111928 * 8.36435969 * 2.64828150 *
40 H 3.12368688 * 7.95443771 * 4.08631959 *
41 C 5.13140667 * 7.11782498 * 4.09798147 *
42 H 5.90679198 * 6.65370722 * 3.43381453 *
43 C 6.49519455 * 4.94801466 * 9.76990996 *
44 H 6.91106152 * 4.46432936 * 0.52408740 *
45 H 7.41114476 * 5.67815430 * 9.64841856 *
46 C 5.95257098 * 6.30641832 * 0.14031248 *
47 H 4.86509141 * 6.18332983 * 0.10876593 *
48 C 6.26741734 * 7.23375993 * 8.93589140 *
49 H 5.47834539 * 7.17869908 * 8.23632491 *
50 H 5.83891542 * 7.70114893 * 9.92534524 *
51 H 7.25890480 * 6.99550536 * 8.75163784 *
52 C 6.49659742 * 6.82537625 * 1.35017114 *
53 H 6.54385371 * 6.03067582 * 2.13241048 *
54 H 7.54010235 * 7.17483393 * 1.27888635 *
55 H 5.93694938 * 7.69052086 * 1.75693970 *
56 C 4.79397643 * 5.06298093 * 8.00993261 *
57 H 4.16223462 * 5.72031936 * 8.61647365 *
58 H 5.44620794 * 5.71347798 * 7.38433715 *
59 H 4.12903310 * 4.53067280 * 7.32169323 *
60 C 8.56391878 * 3.67878826 * 9.03425888 *
61 H 8.27294987 * 4.02048057 * 0.32481103 *
62 H 9.59381309 * 3.59446262 * 9.57542157 *
63 H 8.65800876 * 4.68190163 * 8.58684643 *
64 C 7.16508139 * 9.81845083 * 8.73300825 *
65 H 7.82325904 * 8.93720323 * 8.71563074 *
66 H 6.14744331 * 9.95386038 * 8.56535270 *
67 H 7.87664071 * 0.20659890 * 9.12118788 *
68 C 8.88788101 * 1.02156734 * 2.32720850 *
69 H 0.05899072 * 9.73752166 * 4.88539011 *
70 H 9.15785447 * 0.42989554 * 3.29860850 *
71 H 7.81171049 * 1.32059915 * 2.51623786 *
72 C 3.35044064 * 0.98151317 * 0.72526684 *
73 H 3.27191445 * 9.80606495 * 1.16039292 *
74 H 4.27678243 * 0.99808177 * 0.09398579 *
75 H 3.77124707 * 1.03718956 * 1.79808967 *
76 C 1.17685127 * 2.57259860 * 1.98116905 *
77 H 0.05015460 * 2.19568700 * 2.33348344 *
78 H 2.24403984 * 2.74392215 * 2.48034826 *
79 H 0.56599958 * 3.10669128 * 3.10505164 *
80 C 0.69033287 * 4.96427826 * 2.87165825 *
81 H 9.86674742 * 4.20590288 * 2.72617106 *
82 H 1.07491716 * 4.11013723 * 3.53323080 *
83 H 9.98672802 * 5.40656483 * 3.56770800 *
84 C 2.89089844 * 5.27727310 * 3.65075451 *
85 H 2.15406438 * 5.71712707 * 4.42428328 *
86 H 3.05107759 * 4.26190200 * 3.22433038 *
87 H 3.40863833 * 4.81646470 * 4.56788322 *
88 C 5.75216815 * 8.32320220 * 4.77999095 *
89 H 6.70121817 * 8.08544952 * 5.28153103 *
90 H 5.98276517 * 9.14192825 * 4.09193314 *
91 H 5.09592231 * 8.75052953 * 5.54739601 *
92 C 4.90348269 * 6.04100391 * 5.12629069 *
93 H 3.97130630 * 6.21484320 * 5.69068346 *
94 H 5.08167548 * 5.03088783 * 4.74192852 *
95 H 5.66328451 * 6.05714876 * 5.93371795 *
96 Tv 10.00000000 * 0.00000000 * 0.00000000 *
97 Tv 0.00000000 * 10.00000000 * 0.00000000 *
98 Tv 0.00000000 * 0.00000000 * 10.00000000 *
CARTESIAN COORDINATES
1 C 7.193082439 1.842861066 0.030667946
2 H 7.451486260 2.497367074 0.855112658
3 H 7.030262902 2.130644289 9.549250687
4 C 7.801016504 0.526450288 9.933880296
5 H 5.808858968 0.098065720 8.283675351
6 C 8.992060017 0.462114902 9.936785207
7 H 9.413575650 9.461601737 0.118276595
8 H 9.903641404 0.996264035 9.511075602
9 C 9.607450968 1.193143463 1.388150791
10 H 9.724709790 2.047360197 0.727383667
11 C 1.225528048 0.626245284 1.461361071
12 H 1.552249153 9.741929443 2.550093479
13 H 1.713210180 9.673008096 1.701974340
14 C 2.140987833 0.849002001 0.599620664
15 H 1.804185896 1.646356609 0.007249493
16 C 1.746561383 2.154023375 9.618920155
17 H 0.830694186 2.253227903 9.041082551
18 H 2.703182270 2.603370096 9.510524803
19 C 1.073824947 3.327594904 0.764437202
20 H 0.128997021 3.148513001 0.188434495
21 C 7.662355162 2.737471553 8.743668613
22 H 8.064832625 1.746526220 8.396876270
23 C 6.476891470 3.194242764 7.973022518
24 H 6.804416467 3.741649375 7.057294313
25 H 5.860303174 2.392304169 7.543242255
26 C 5.647254617 4.149565768 8.879844532
27 H 4.961668437 3.523760210 9.522528942
28 C 1.770083934 4.406764308 0.795474099
29 H 1.730741615 4.124238860 9.829299855
30 H 2.886382286 4.475403130 0.733394048
31 C 1.055984468 5.526616505 1.550595946
32 H 0.112578623 5.896186211 1.071693172
33 C 1.993248917 6.745769847 1.844545202
34 H 2.277635906 7.226655738 0.893161064
35 H 1.421886287 7.537556553 2.371897954
36 C 3.237417359 6.322465956 2.646922795
37 H 3.993959184 5.893783587 1.928749823
38 C 3.846477266 7.523036209 3.361475114
39 H 4.021119280 8.364359690 2.648281497
40 H 3.123686876 7.954437707 4.086319593
41 C 5.131406666 7.117824985 4.097981475
42 H 5.906791979 6.653707217 3.433814529
43 C 6.495194548 4.948014660 9.769909958
44 H 6.911061523 4.464329361 0.524087402
45 H 7.411144762 5.678154303 9.648418564
46 C 5.952570985 6.306418322 0.140312477
47 H 4.865091415 6.183329833 0.108765934
48 C 6.267417338 7.233759934 8.935891402
49 H 5.478345390 7.178699080 8.236324906
50 H 5.838915420 7.701148930 9.925345244
51 H 7.258904798 6.995505363 8.751637842
52 C 6.496597418 6.825376249 1.350171135
53 H 6.543853705 6.030675820 2.132410483
54 H 7.540102347 7.174833935 1.278886350
55 H 5.936949380 7.690520856 1.756939705
56 C 4.793976430 5.062980933 8.009932606
57 H 4.162234619 5.720319358 8.616473653
58 H 5.446207938 5.713477975 7.384337145
59 H 4.129033100 4.530672802 7.321693233
60 C 8.563918780 3.678788256 9.034258876
61 H 8.272949868 4.020480570 0.324811032
62 H 9.593813091 3.594462616 9.575421573
63 H 8.658008761 4.681901635 8.586846433
64 C 7.165081385 9.818450832 8.733008246
65 H 7.823259045 8.937203227 8.715630739
66 H 6.147443315 9.953860381 8.565352696
67 H 7.876640714 0.206598898 9.121187884
68 C 8.887881014 1.021567336 2.327208496
69 H 0.058990715 9.737521659 4.885390110
70 H 9.157854473 0.429895540 3.298608500
71 H 7.811710487 1.320599146 2.516237861
72 C 3.350440643 0.981513168 0.725266842
73 H 3.271914448 9.806064946 1.160392923
74 H 4.276782433 0.998081770 0.093985793
75 H 3.771247072 1.037189555 1.798089669
76 C 1.176851274 2.572598598 1.981169053
77 H 0.050154604 2.195687004 2.333483440
78 H 2.244039842 2.743922149 2.480348264
79 H 0.565999585 3.106691277 3.105051645
80 C 0.690332866 4.964278255 2.871658254
81 H 9.866747420 4.205902879 2.726171056
82 H 1.074917163 4.110137231 3.533230800
83 H 9.986728025 5.406564834 3.567707999
84 C 2.890898437 5.277273104 3.650754505
85 H 2.154064378 5.717127073 4.424283280
86 H 3.051077594 4.261901997 3.224330385
87 H 3.408638330 4.816464699 4.567883216
88 C 5.752168151 8.323202203 4.779990947
89 H 6.701218174 8.085449517 5.281531035
90 H 5.982765169 9.141928247 4.091933136
91 H 5.095922306 8.750529534 5.547396014
92 C 4.903482694 6.041003913 5.126290686
93 H 3.971306300 6.214843196 5.690683459
94 H 5.081675480 5.030887826 4.741928520
95 H 5.663284506 6.057148762 5.933717954
Empirical Formula: C31 H64 = 95 atoms
EIGENVALUES
-39.42908 -37.49374 -33.90711 -33.53918 -32.16061 -31.35511 -30.77774 -30.09389
-28.59110 -28.12627 -27.66529 -26.34457 -26.24045 -26.00437 -25.62300 -25.30018
-24.75399 -24.72792 -23.94217 -23.34263 -23.09367 -22.16100 -21.60253 -21.03090
-20.71343 -20.50028 -20.14152 -19.83092 -19.31443 -18.93674 -18.80104 -18.09565
-17.84301 -17.76218 -17.40319 -17.17498 -17.09094 -16.74301 -16.69929 -16.47431
-16.29956 -16.08860 -15.83924 -15.64769 -15.49661 -15.33325 -15.22277 -15.14329
-14.91238 -14.80146 -14.68911 -14.55281 -14.45097 -14.35087 -14.22583 -14.04530
-13.95707 -13.82330 -13.71315 -13.60737 -13.54094 -13.33064 -13.24483 -13.14270
-13.08217 -12.87518 -12.78128 -12.74393 -12.54224 -12.45835 -12.39678 -12.26554
-12.25198 -12.03456 -11.98510 -11.78493 -11.75280 -11.56338 -11.46450 -11.36052
-11.14747 -10.80859 -10.51495 -10.48799 -10.26652 -10.07565 -9.88258 -9.80021
-9.60954 -8.44726 -8.33630 -6.82040 -5.86174 -5.40393 -1.42080 -0.04342
0.38732 0.58943 1.21710 1.91327 2.04204 2.18159 2.59237 2.67808
2.71269 2.77695 2.85150 3.00200 3.22108 3.26494 3.32971 3.43524
3.48396 3.57157 3.63589 3.73977 3.78206 3.81167 3.85619 3.87854
3.93900 4.00557 4.11202 4.17695 4.24083 4.32367 4.32852 4.36477
4.39816 4.41886 4.47661 4.53924 4.63959 4.74413 4.77561 4.81475
4.81662 4.89114 4.92001 4.94232 5.00346 5.03183 5.09180 5.13037
5.16584 5.17543 5.27346 5.28375 5.31716 5.34723 5.37587 5.40382
5.41869 5.45380 5.46322 5.61989 5.64237 5.71818 5.72214 5.75298
5.80248 5.81169 5.85804 5.88188 5.98307 6.08123 6.10076 6.15019
6.16425 6.23298 6.32125 6.34253 6.37407 6.46137 6.50292 6.59760
6.63043 6.67577 6.75024 6.84294 6.90892 7.03018 7.10069 7.45889
7.76299 8.70417 9.00212 9.25380
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 C -0.479686 4.4797 1.00534 3.47435
2 H 0.151071 0.8489 0.84893
3 H 0.201434 0.7986 0.79857
4 C -0.430027 4.4300 0.95588 3.47415
5 H 0.349108 0.6509 0.65089
6 C -0.536324 4.5363 1.00436 3.53197
7 H 0.138611 0.8614 0.86139
8 H 0.089483 0.9105 0.91052
9 C 0.298960 3.7010 1.06044 2.64060
10 H 0.097222 0.9028 0.90278
11 C -0.179371 4.1794 1.10642 3.07295
12 H 0.141958 0.8580 0.85804
13 H 0.252055 0.7479 0.74794
14 C -0.126490 4.1265 1.02918 3.09731
15 H 0.242945 0.7571 0.75705
16 C -0.519464 4.5195 1.02482 3.49464
17 H 0.225895 0.7741 0.77410
18 H 0.210352 0.7896 0.78965
19 C -0.064943 4.0649 1.05343 3.01152
20 H 0.215429 0.7846 0.78457
21 C -0.163899 4.1639 1.01488 3.14902
22 H 0.219871 0.7801 0.78013
23 C -0.281476 4.2815 1.05777 3.22371
24 H 0.143836 0.8562 0.85616
25 H 0.114794 0.8852 0.88521
26 C -0.036680 4.0367 1.04586 2.99082
27 H 0.125177 0.8748 0.87482
28 C -0.494568 4.4946 0.98766 3.50691
29 H 0.216977 0.7830 0.78302
30 H 0.198426 0.8016 0.80157
31 C 0.051082 3.9489 1.04586 2.90306
32 H 0.124475 0.8755 0.87552
33 C -0.293535 4.2935 1.07034 3.22319
34 H 0.115017 0.8850 0.88498
35 H 0.129391 0.8706 0.87061
36 C -0.039658 4.0397 1.04673 2.99292
37 H 0.127821 0.8722 0.87218
38 C -0.301130 4.3011 1.06546 3.23567
39 H 0.107698 0.8923 0.89230
40 H 0.136770 0.8632 0.86323
41 C -0.063125 4.0631 1.04893 3.01420
42 H 0.145788 0.8542 0.85421
43 C -0.379278 4.3793 1.03322 3.34606
44 H 0.142968 0.8570 0.85703
45 H 0.216028 0.7840 0.78397
46 C -0.099241 4.0992 1.02424 3.07500
47 H 0.143330 0.8567 0.85667
48 C -0.640204 4.6402 1.07564 3.56456
49 H 0.149984 0.8500 0.85002
50 H 0.273090 0.7269 0.72691
51 H 0.164089 0.8359 0.83591
52 C -0.514592 4.5146 1.04809 3.46650
53 H 0.169252 0.8307 0.83075
54 H 0.180740 0.8193 0.81926
55 H 0.174825 0.8252 0.82518
56 C -0.487749 4.4877 1.06495 3.42280
57 H 0.141368 0.8586 0.85863
58 H 0.170995 0.8290 0.82900
59 H 0.132574 0.8674 0.86743
60 C -0.525739 4.5257 1.05670 3.46904
61 H 0.171735 0.8283 0.82826
62 H 0.170975 0.8290 0.82902
63 H 0.156742 0.8433 0.84326
64 C -0.645270 4.6453 0.93673 3.70854
65 H 0.263683 0.7363 0.73632
66 H 0.173069 0.8269 0.82693
67 H 0.390276 0.6097 0.60972
68 C -0.919142 4.9191 1.01896 3.90018
69 H -0.228166 1.2282 1.22817
70 H 0.193963 0.8060 0.80604
71 H 0.213932 0.7861 0.78607
72 C -0.497501 4.4975 1.03174 3.46576
73 H 0.212257 0.7877 0.78774
74 H 0.198441 0.8016 0.80156
75 H 0.163282 0.8367 0.83672
76 C -0.704144 4.7041 1.13748 3.56667
77 H 0.363121 0.6369 0.63688
78 H 0.187114 0.8129 0.81289
79 H 0.274025 0.7260 0.72598
80 C -0.446530 4.4465 1.05147 3.39507
81 H 0.119802 0.8802 0.88020
82 H 0.153865 0.8461 0.84613
83 H 0.148585 0.8514 0.85141
84 C -0.560095 4.5601 1.03954 3.52055
85 H 0.182931 0.8171 0.81707
86 H 0.165353 0.8346 0.83465
87 H 0.176533 0.8235 0.82347
88 C -0.462651 4.4627 1.05359 3.40906
89 H 0.154347 0.8457 0.84565
90 H 0.156694 0.8433 0.84331
91 H 0.130295 0.8697 0.86970
92 C -0.472817 4.4728 1.05938 3.41344
93 H 0.147189 0.8528 0.85281
94 H 0.147364 0.8526 0.85264
95 H 0.147031 0.8530 0.85297
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 C 1.00534 1.44878 1.02977 0.99580
2 H 0.84893
3 H 0.79857
4 C 0.95588 1.06443 1.15405 1.25566
5 H 0.65089
6 C 1.00436 1.04496 1.19261 1.29440
7 H 0.86139