Initial command:
/usr/local/apps/chemistry/g98a11.3/g98/l1.exe /scratch-eir/LSBATCH/815067.1Aug2002131327/Gau-10157900.inp -scrdir=/scratch-eir/LSBATCH/815067.1Aug2002131327/
Entering Link 1 = /usr/local/apps/chemistry/g98a11.3/g98/l1.exe PID= 8951397.
Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 98 program. It is based on
the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under DFARS:
RESTRICTED RIGHTS LEGEND
Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 98, Revision A.11.3,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, N. Rega, P. Salvador, J. J. Dannenberg, D. K. Malick,
A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski,
J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko,
P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox,
T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe,
P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres,
C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2002.
*******************************************
Gaussian 98: SGI64-G98RevA.11.3 5-Feb-2002
1-Aug-2002
*******************************************
%chk=xx2
--------------------------------------------------------
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6)
--------------------------------------------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3;
4//1;
5/5=2,32=2,38=4/2;
6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2,42=6/1,2;
99/5=1,9=1/99;
---------------------
remark line goes here
---------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H -2.79401 -1.1215 1.80167
C -3.1939 -0.89273 0.82081
H -3.94312 -0.11461 0.9267
H -3.67356 -1.76876 0.40736
C -2.13587 -0.41622 -0.14964
O -2.27066 -0.53177 -1.33885
N -1.05521 0.16996 0.4143
H -0.97444 0.21994 1.40391
C 0.03997 0.71841 -0.35825
H -0.10524 0.38334 -1.37454
C 0.06431 2.24563 -0.31869
H 0.88763 2.63252 -0.91184
H -0.86295 2.63654 -0.72118
H 0.18557 2.59534 0.69952
C 1.33113 0.15402 0.22707
O 1.61609 0.35698 1.37963
N 2.09997 -0.56898 -0.6051
H 1.74855 -0.79333 -1.5054
C 3.31872 -1.20622 -0.15324
H 3.11446 -2.09409 0.43617
H 3.90899 -1.48491 -1.01641
H 3.88531 -0.51616 0.45505
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 H 0 -2.794013 -1.121503 1.801666
2 2 C 0 -3.193899 -0.892731 0.820806
3 3 H 0 -3.943124 -0.114611 0.926702
4 4 H 0 -3.673562 -1.768756 0.407363
5 5 C 0 -2.135869 -0.416220 -0.149639
6 6 O 0 -2.270663 -0.531772 -1.338852
7 7 N 0 -1.055212 0.169955 0.414298
8 8 H 0 -0.974441 0.219939 1.403910
9 9 C 0 0.039967 0.718405 -0.358249
10 10 H 0 -0.105242 0.383339 -1.374538
11 11 C 0 0.064305 2.245626 -0.318687
12 12 H 0 0.887629 2.632515 -0.911835
13 13 H 0 -0.862946 2.636544 -0.721176
14 14 H 0 0.185569 2.595336 0.699523
15 15 C 0 1.331127 0.154017 0.227069
16 16 O 0 1.616089 0.356975 1.379630
17 17 N 0 2.099971 -0.568984 -0.605097
18 18 H 0 1.748550 -0.793325 -1.505403
19 19 C 0 3.318718 -1.206221 -0.153240
20 20 H 0 3.114461 -2.094088 0.436170
21 21 H 0 3.908991 -1.484912 -1.016410
22 22 H 0 3.885305 -0.516157 0.455048
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -2.794013 -1.121503 1.801666
2 6 0 -3.193899 -0.892731 0.820806
3 1 0 -3.943124 -0.114611 0.926702
4 1 0 -3.673562 -1.768756 0.407363
5 6 0 -2.135869 -0.416220 -0.149639
6 8 0 -2.270663 -0.531772 -1.338852
7 7 0 -1.055212 0.169955 0.414298
8 1 0 -0.974441 0.219939 1.403910
9 6 0 0.039967 0.718405 -0.358249
10 1 0 -0.105242 0.383339 -1.374538
11 6 0 0.064305 2.245626 -0.318687
12 1 0 0.887629 2.632515 -0.911835
13 1 0 -0.862946 2.636544 -0.721176
14 1 0 0.185569 2.595336 0.699523
15 6 0 1.331127 0.154017 0.227069
16 8 0 1.616089 0.356975 1.379630
17 7 0 2.099971 -0.568984 -0.605097
18 1 0 1.748550 -0.793325 -1.505403
19 6 0 3.318718 -1.206221 -0.153240
20 1 0 3.114461 -2.094088 0.436170
21 1 0 3.908991 -1.484912 -1.016410
22 1 0 3.885305 -0.516157 0.455048
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 C 1.083666 0.000000
3 H 1.760639 1.085368 0.000000
4 H 1.771052 1.080940 1.754586 0.000000
5 C 2.176734 1.512697 2.125006 2.122288 0.000000
6 O 3.237983 2.376295 2.846732 2.558813 1.202393
7 N 2.572175 2.422505 2.946790 3.257976 1.352570
8 H 2.295325 2.550302 3.025348 3.497609 2.041354
9 C 4.010229 3.800502 4.267321 4.534581 2.462753
10 H 4.425190 3.998461 4.502555 4.532063 2.502622
11 C 4.899330 4.665150 4.814686 5.532997 3.457567
12 H 5.916944 5.664651 5.853469 6.474252 4.360879
13 H 4.921043 4.501870 4.446555 5.346011 3.356539
14 H 4.889532 4.858202 4.943837 5.832971 3.896103
15 C 4.595986 4.682314 5.327229 5.364371 3.533715
16 O 4.670440 5.001003 5.597534 5.783117 4.124765
17 N 5.481684 5.492092 6.250749 5.983161 4.262994
18 H 5.628435 5.463418 6.226632 5.831761 4.131466
19 C 6.418280 6.592513 7.422414 7.037237 5.511500
20 H 6.141707 6.433243 7.346323 6.795876 5.542958
21 H 7.280376 7.360509 8.204213 7.720285 6.199494
22 H 6.840549 7.098642 7.852897 7.662098 6.052286
6 7 8 9 10
6 O 0.000000
7 N 2.245724 0.000000
8 H 3.125381 0.994160 0.000000
9 C 2.804200 1.448117 2.093489 0.000000
10 H 2.351117 2.036642 2.915815 1.079907 0.000000
11 C 3.769185 2.469614 2.854775 1.527927 2.147482
12 H 4.491087 3.405505 3.827597 2.165365 2.501735
13 H 3.521565 2.722192 3.220000 2.150866 2.465346
14 H 4.468428 2.739227 2.735744 2.159387 3.046183
15 C 3.986892 2.393726 2.589391 1.525852 2.163536
16 O 4.825646 2.846523 2.594266 2.373819 3.247940
17 N 4.431955 3.397113 3.756397 2.441704 2.522285
18 H 4.031156 3.531889 4.111628 2.553536 2.199593
19 C 5.753411 4.620306 4.784335 3.807417 3.967590
20 H 5.881419 4.744738 4.796912 4.241902 4.447785
21 H 6.261036 5.424834 5.710724 4.500792 4.442149
22 H 6.412040 4.988098 5.005927 4.119735 4.481177
11 12 13 14 15
11 C 0.000000
12 H 1.085988 0.000000
13 H 1.083794 1.760932 0.000000
14 H 1.083399 1.758052 1.766201 0.000000
15 C 2.505497 2.763466 3.446167 2.737801 0.000000
16 O 2.976460 3.310521 3.969312 2.742115 1.204488
17 N 3.485398 3.437071 4.366665 3.921720 1.344006
18 H 3.671539 3.581883 4.381658 4.334470 2.018207
19 C 4.746981 4.606686 5.707513 4.999566 2.438319
20 H 5.357833 5.395987 6.287933 5.535202 2.877148
21 H 5.402346 5.108108 6.312285 5.784179 3.298138
22 H 4.777672 4.557254 5.819701 4.840372 2.650459
16 17 18 19 20
16 O 0.000000
17 N 2.242918 0.000000
18 H 3.108722 0.992157 0.000000
19 C 2.773485 1.447615 2.112878 0.000000
20 H 3.023730 2.106981 2.706918 1.085096 0.000000
21 H 3.793541 2.068975 2.320541 1.082198 1.764189
22 H 2.601260 2.077045 2.913059 1.080381 1.756253
21 22
21 H 0.000000
22 H 1.761884 0.000000
Interatomic angles:
H1-C2-H3=108.5278 H1-C2-H4=109.8073 H1-H3-H4= 60.5062
H3-C2-H4=108.1806 H1-C2-C5=112.8968 H1-H3-C5= 67.3855
H3-C2-C5=108.6371 H1-H4-C5= 67.2871 H4-C2-C5=108.6802
H3-H4-C5= 65.6807 H1-C2-O6=135.3419 H1-H3-O6= 85.8857
H3-C2-O6=104.3572 H1-H4-O6= 95.0663 H4-C2-O6= 87.0131
H3-H4-O6= 80.2398 H1-C5-O6=145.243 C2-C5-O6=121.7233
H3-C5-O6=114.7878 H4-C5-O6= 96.7251 H1-C2-N7= 85.3375
H3-H1-N7= 83.4552 H3-C2-N7=108.1377 H4-H1-N7= 95.4271
H4-C2-N7=133.0854 H4-H3-N7= 83.6275 H1-C5-N7= 90.4716
C2-C5-N7=115.3319 H3-C5-N7=114.0041 H4-C5-N7=138.2152
H1-N7-O6= 84.1634 C2-O6-N7= 63.144 H3-O6-N7= 69.5677
H4-O6-N7= 85.1264 O6-C5-N7=122.9279 C2-H1-H8= 90.7047
H3-H1-H8= 95.569 H3-C2-H8=105.4058 H4-H1-H8=118.0894
H4-C2-H8=145.8136 H1-C5-H8= 65.8438 C2-C5-H8= 90.4514
H3-C5-H8= 93.1051 H4-C5-H8=114.2738 O6-C2-H8= 78.6622
O6-C5-H8=147.8251 H1-H8-N7= 94.5143 C2-N7-H8= 85.799
H3-N7-H8= 84.9162 C5-N7-H8=120.1146 O6-N7-H8=146.8009
H1-C5-C9=119.4944 C2-C5-C9=144.827 H3-C5-C9=136.7945
H4-C5-C9=162.9362 C2-O6-C9= 94.0166 H3-O6-C9= 98.0748
H4-O6-C9=115.3814 O6-C5-C9= 93.4135 H1-N7-C9=171.5531
C2-N7-C9=157.4185 H3-N7-C9=150.5175 C5-N7-C9=123.0893
O6-N7-C9= 96.3841 H1-H8-C9=132.0005 C2-H8-C9=109.4583
C5-H8-C9= 73.0999 O6-C9-H8= 77.8148 H8-N7-C9=116.7794
H1-C5-H10=141.9623 C2-C5-H10=169.1601 H3-C5-H10=153.2064
H4-C5-H10=156.9207 C2-O6-H10=115.5152 H3-O6-H10=119.7451
H4-O6-H10=134.7066 C5-O6-H10= 82.7821 H1-N7-H10=147.3166
C2-N7-H10=127.2389 H3-N7-H10=128.3136 C5-N7-H10= 92.9732
O6-N7-H10= 66.3914 H1-H8-H10=115.7336 C2-H8-H10= 93.7846
H8-C5-H10= 79.1218 O6-H10-H8= 71.8908 H8-N7-H10=146.2165
C5-C9-H10= 79.512 O6-H10-C9=103.3163 N7-C9-H10=106.4305
H8-C9-H10=130.7768 H1-N7-C11=152.6889 C2-N7-C11=144.9557
H3-N7-C11=125.2421 C5-N7-C11=127.0624 O6-N7-C11=106.038
H1-H8-C11=143.8722 C2-H8-C11=119.2274 C5-H8-C11= 88.2197
H8-N7-C11=102.4951 C5-C9-C11=118.189 O6-C9-C11=117.8914
N7-C9-C11=112.1351 H8-C9-C11=102.9392 C5-H10-C11= 95.7665
O6-H10-C11=113.7525 N7-H10-C11= 72.2923 H8-C11-H10= 69.6721
H10-C9-C11=109.6722 C5-C9-H12=140.784 O6-C9-H12=128.8478
N7-C9-H12=140.1058 H8-C9-H12=127.9776 C5-H10-H12=121.2473
O6-H10-H12=135.451 N7-H10-H12= 96.7111 H8-H10-H12= 89.5674
H10-C9-H12= 94.9516 N7-C11-H12=143.6305 H8-C11-H12=149.1172
C9-C11-H12=110.7337 H10-C11-H12= 95.754 H1-N7-H13=136.6916
C2-N7-H13=121.9941 H3-N7-H13=103.2529 C5-N7-H13=105.9742
O6-N7-H13= 89.7554 H8-N7-H13=111.3408 C5-C9-H13= 93.1112
O6-C9-H13= 89.5804 N7-C9-H13= 96.3322 H8-C9-H13= 98.6825
C5-H10-H13= 85.0036 O6-H10-H13= 93.936 N7-H10-H13= 73.7176
H8-H10-H13= 72.9663 H10-C9-H13= 93.5236 N7-C11-H13= 91.4636
H8-C11-H13= 99.7136 C9-C11-H13=109.7115 H10-C11-H13= 93.5921
N7-H13-H12= 96.5057 C9-H13-H12= 66.3535 H10-H13-H12= 70.3472
H12-C11-H13=108.4993 H1-N7-H14=133.9959 C2-N7-H14=140.4291
H3-N7-H14=120.7515 C5-N7-H14=142.0963 O6-N7-H14=127.0935
H1-H8-H14=152.6473 C2-H8-H14=133.5483 C5-H8-H14=108.4142
N7-H8-H14= 79.7355 C5-C9-H14=114.7418 O6-C9-H14=127.9056
N7-C9-H14= 96.8264 H8-C9-H14= 80.0557 H10-N7-H14= 77.7256
H10-H8-H14= 65.14 H10-C9-H14=137.7098 N7-C11-H14= 92.47
H8-H14-C11= 85.0809 C9-C11-H14=110.4114 H10-C11-H14=138.6635
N7-H14-H12= 95.9796 H8-H14-H12=115.0673 C9-H14-H12= 66.1924
H10-H12-H14= 89.5428 H12-C11-H14=108.2682 N7-H13-H14= 71.6553
H8-H14-H13= 88.6044 C9-H13-H14= 66.0622 H10-H13-H14= 90.5384
H13-C11-H14=109.1692 H13-H12-H14= 60.2524 H1-N7-C15=135.4602
C2-N7-C15=152.9136 H3-N7-C15=171.8714 C5-N7-C15=139.5527
O6-N7-C15=118.4517 H1-H8-C15=140.3285 C2-H8-C15=131.2893
C5-H8-C15= 98.7876 H8-N7-C15= 89.8395 C5-C9-C15=123.0043
O6-C9-C15=131.7967 N7-C9-C15=107.1709 H8-C9-C15= 89.9464
C5-H10-C15= 98.1925 O6-H10-C15=123.9847 N7-H10-C15= 69.4125
H8-C15-H10= 75.0851 H10-C9-C15=111.1014 C11-N7-C15= 61.9958
H8-C15-C11= 68.1331 C11-C9-C15=110.2613 C11-H10-C15= 71.0667
N7-C15-H12= 82.315 H8-C15-H12= 91.2364 H12-C9-C15= 95.3812
H12-H10-C15= 72.2355 H12-C11-C15= 91.894 H13-N7-C15= 84.4333
H13-C9-C15=138.574 H13-H10-C15= 96.0117 H13-C11-C15=144.5468
H13-H12-C15= 96.7174 N7-C15-H14= 64.115 H14-H8-C15= 61.8061
H14-C9-C15= 94.3897 H10-C15-H14= 75.8442 H14-C11-C15= 90.4674
H12-H14-C15= 72.1574 H13-H14-C15= 97.4924 H1-N7-O16=118.9773
C2-N7-O16=143.1693 H3-N7-O16=150.1198 C5-N7-O16=156.8753
O6-N7-O16=142.4842 H1-H8-O16=145.4954 C2-H8-O16=152.8639
C5-H8-O16=125.2727 N7-H8-O16= 94.2707 C5-C9-O16=117.0294
O6-C9-O16=137.3263 N7-C9-O16= 93.0903 H8-C9-O16= 70.6849
H10-N7-O16= 81.5616 H10-H8-O16= 71.9681 H10-C9-O16=136.9713
C11-N7-O16= 67.6676 C11-H8-O16= 66.0169 C11-C9-O16= 97.0453
H10-C11-O16= 76.7876 H12-C9-O16= 93.5454 H12-C11-O16= 98.1892
H13-N7-O16= 90.8963 H13-C9-O16=122.5502 H13-C11-O16=152.4759
N7-H14-O16= 62.5721 H14-H8-O16= 61.8563 H14-C9-O16= 74.2734
C11-H14-O16= 91.6045 H12-H14-O16= 92.078 H13-H14-O16=121.8874
N7-C15-O16= 99.2003 H8-C15-O16= 76.7894 C9-C15-O16=120.3268
H10-C15-O16=147.9479 C11-C15-O16=100.8003 H12-C15-O16=106.3321
H14-C15-O16= 77.5029 C5-C9-N17=120.7329 O6-C9-N17=115.1358
N7-C9-N17=119.4918 H8-C9-N17=111.6146 C5-H10-N17=116.0697
O6-H10-N17=130.8175 N7-H10-N17= 95.7568 H8-H10-N17= 87.0641
H10-C9-N17= 81.646 C11-C9-N17=121.0767 C11-H10-N17= 96.2235
H12-C9-N17= 96.3129 H12-H10-N17= 86.333 H13-C9-N17=143.8338
H13-H10-N17=122.204 H14-C9-N17=116.8027 N7-C15-N17=128.4843
H8-C15-N17=143.5571 C9-C15-N17=116.4572 H10-C15-N17= 88.7653
C11-C15-N17=127.1175 H12-C15-N17=108.6086 H14-C15-N17=145.6796
N7-O16-N17= 82.8334 H8-O16-N17=101.6482 C9-O16-N17= 63.7858
H10-N17-O16= 85.7247 C11-O16-N17= 82.5033 H14-O16-N17=103.3012
O16-C15-N17=123.2149 C5-C9-H18=110.8827 O6-C9-H18= 97.4873
N7-C9-H18=121.4314 H8-C9-H18=124.1525 C5-H10-H18=122.8232
O6-H10-H18=124.6744 N7-H10-H18=112.9121 H8-H10-H18=106.1378
C9-H10-H18= 96.2372 C11-C9-H18=126.3499 C11-H10-H18=115.253
H12-C9-H18= 98.4265 H12-H10-H18= 99.0598 H13-C9-H18=137.1417
H13-H10-H18=139.792 H14-C9-H18=133.5922 N7-C15-H18=106.049
H8-C15-H18=125.8913 C9-C15-H18= 91.1086 H10-C15-H18= 63.359
C11-C15-H18=108.026 H12-C15-H18= 95.7626 H14-C15-H18=130.7865
O16-C9-H18= 78.1408 O16-C15-H18=148.3835 C9-N17-H18= 84.9588
H10-H18-N17= 97.0981 C15-N17-H18=118.7418 O16-N17-H18=145.0747
N7-C15-C19=145.9497 H8-C15-C19=144.1829 C9-C15-C19=146.7495
H10-C15-C19=119.0022 C11-C15-C19=147.5525 H12-C15-C19=124.5324
H14-C15-C19=149.9329 N7-O16-C19=110.5879 H8-O16-C19=126.0444
C9-O16-C19= 95.0942 C11-O16-C19=111.2437 H14-O16-C19=130.0353
O16-C15-C19= 92.8888 C9-N17-C19=155.62 H10-N17-C19=175.9386
C15-N17-C19=121.6782 O16-N17-C19= 94.9998 C9-H18-C19=108.9918
H10-H18-C19=133.8502 C15-H18-C19= 72.3065 O16-C19-H18= 77.7221
H18-N17-C19=118.81 N7-C15-H20=128.1289 H8-C15-H20=122.5986
C9-C15-H20=147.2866 H10-C15-H20=123.2383 C11-C15-H20=168.9667
H12-C15-H20=146.1211 H14-C15-H20=160.658 O16-C15-H20= 85.1514
C9-N17-H20=137.5529 H10-N17-H20=147.6735 C15-N17-H20=111.0283
O16-N17-H20= 88.0167 C9-H18-H20=107.4509 H10-H18-H20=129.7662
C15-H18-H20= 73.3941 H18-N17-H20=117.0856 C15-C19-H20=102.609
O16-C19-H20= 92.6024 N17-C19-H20=111.7932 H18-C19-H20=111.5696
C9-N17-H21=172.3853 H10-N17-H21=150.5684 C15-N17-H21=149.476
O16-N17-H21=123.1826 C9-H18-H21=134.8063 H10-H18-H21=158.6753
C15-H18-H21= 98.7175 H18-N17-H21= 91.6733 C15-C19-H21=135.4533
O16-C19-H21=157.0456 N17-C19-H21=108.8809 H18-C19-H21= 86.86
C15-H20-H21= 87.1055 N17-H21-H20= 66.1338 H18-H21-H20= 81.7854
H20-C19-H21=108.9782 N7-C15-H22=162.8733 H8-C15-H22=145.6281
C9-C15-H22=160.3854 H10-C15-H22=136.908 C11-C15-H22=135.813
H12-C15-H22=114.638 H14-C15-H22=127.8684 N7-O16-H22=132.5367
H8-O16-H22=148.9473 C9-O16-H22=111.7217 C11-O16-H22=117.709
H14-O16-H22=129.8613 C15-O16-H22= 79.0304 C9-N17-H22=131.3131
H10-N17-H22=153.8448 C15-N17-H22= 99.323 O16-N17-H22= 73.9357
C9-H18-H22= 97.5928 H10-H18-H22=121.8202 H18-C15-H22= 75.8674
O16-H22-H18= 68.3622 H18-N17-H22=140.6568 C15-C19-H22= 89.0463
O16-H22-C19= 87.5369 N17-C19-H22=109.6394 H18-C19-H22=128.6989
C15-H22-H20= 78.655 O16-H22-H20= 85.5556 N17-H22-H20= 66.0707
H18-H20-H22= 78.3135 H20-C19-H22=108.3919 C15-H22-H21= 94.597
O16-H22-H21=119.5467 N17-H21-H22= 65.0898 H18-H21-H22= 89.9773
H21-C19-H22=109.1182 H20-H22-H21= 60.1924
Stoichiometry C6H12N2O2
Framework group C1[X(C6H12N2O2)]
Deg. of freedom 60
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -2.794013 -1.121503 1.801666
2 6 0 -3.193899 -0.892731 0.820806
3 1 0 -3.943124 -0.114611 0.926702
4 1 0 -3.673562 -1.768756 0.407363
5 6 0 -2.135869 -0.416220 -0.149639
6 8 0 -2.270663 -0.531772 -1.338852
7 7 0 -1.055212 0.169955 0.414298
8 1 0 -0.974441 0.219939 1.403910
9 6 0 0.039967 0.718405 -0.358249
10 1 0 -0.105242 0.383339 -1.374538
11 6 0 0.064305 2.245626 -0.318687
12 1 0 0.887629 2.632515 -0.911835
13 1 0 -0.862946 2.636544 -0.721176
14 1 0 0.185569 2.595336 0.699523
15 6 0 1.331127 0.154017 0.227069
16 8 0 1.616089 0.356975 1.379630
17 7 0 2.099971 -0.568984 -0.605097
18 1 0 1.748550 -0.793325 -1.505403
19 6 0 3.318718 -1.206221 -0.153240
20 1 0 3.114461 -2.094088 0.436170
21 1 0 3.908991 -1.484912 -1.016410
22 1 0 3.885305 -0.516157 0.455048
---------------------------------------------------------------------
Rotational constants (GHZ): 2.1736950 0.7142362 0.6679224
Isotopes: H-1,C-12,H-1,H-1,C-12,O-16,N-14,H-1,C-12,H-1,C-12,H-1,H-1,H-1,C-12,O-1
6,N-14,H-1,C-12,H-1,H-1,H-1
Standard basis: 6-31G(d) (6D, 7F)
There are 174 symmetry adapted basis functions of A symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
174 basis functions 328 primitive gaussians
39 alpha electrons 39 beta electrons
nuclear repulsion energy 553.9722438126 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 174 RedAO= T NBF= 174
NBsUse= 174 1.00D-04 NBFU= 174
Projected INDO Guess.
Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -492.858912339 A.U. after 15 cycles
Convg = 0.4310D-08 -V/T = 2.0015
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -20.52664 -20.52022 -15.59395 -15.58632 -11.34934
Alpha occ. eigenvalues -- -11.34763 -11.27812 -11.26226 -11.23230 -11.22201
Alpha occ. eigenvalues -- -1.39765 -1.38799 -1.24256 -1.23706 -1.05634
Alpha occ. eigenvalues -- -0.99285 -0.96549 -0.87914 -0.80285 -0.79266
Alpha occ. eigenvalues -- -0.73224 -0.67316 -0.65854 -0.64554 -0.62769
Alpha occ. eigenvalues -- -0.62222 -0.60160 -0.58501 -0.57754 -0.56679
Alpha occ. eigenvalues -- -0.55818 -0.53780 -0.52361 -0.51954 -0.50383
Alpha occ. eigenvalues -- -0.42993 -0.41728 -0.39661 -0.38364
Alpha virt. eigenvalues -- 0.18968 0.21359 0.21859 0.23064 0.26419
Alpha virt. eigenvalues -- 0.27156 0.28627 0.30792 0.30896 0.32255
Alpha virt. eigenvalues -- 0.32326 0.33538 0.33726 0.35350 0.37641
Alpha virt. eigenvalues -- 0.39442 0.41260 0.42403 0.46036 0.49620
Alpha virt. eigenvalues -- 0.52118 0.59772 0.63393 0.71100 0.71778
Alpha virt. eigenvalues -- 0.73771 0.74192 0.75853 0.77135 0.77637
Alpha virt. eigenvalues -- 0.80801 0.82179 0.84268 0.86406 0.88819
Alpha virt. eigenvalues -- 0.89264 0.95023 0.97352 0.97600 1.00337
Alpha virt. eigenvalues -- 1.02076 1.03149 1.04654 1.06618 1.07972
Alpha virt. eigenvalues -- 1.09428 1.11866 1.13678 1.14043 1.15526
Alpha virt. eigenvalues -- 1.16473 1.18436 1.19223 1.20174 1.20549
Alpha virt. eigenvalues -- 1.21457 1.22120 1.22651 1.24032 1.24927
Alpha virt. eigenvalues -- 1.27866 1.35290 1.35926 1.37152 1.39041
Alpha virt. eigenvalues -- 1.43581 1.48774 1.51901 1.56124 1.57595
Alpha virt. eigenvalues -- 1.65386 1.67140 1.73147 1.75210 1.76952
Alpha virt. eigenvalues -- 1.80055 1.84793 1.87291 1.88273 1.96056
Alpha virt. eigenvalues -- 2.00711 2.03955 2.06534 2.10774 2.11447
Alpha virt. eigenvalues -- 2.14752 2.16309 2.18645 2.19866 2.21884
Alpha virt. eigenvalues -- 2.24715 2.26862 2.29063 2.33955 2.35076
Alpha virt. eigenvalues -- 2.36653 2.40640 2.41690 2.47581 2.49405
Alpha virt. eigenvalues -- 2.53674 2.54919 2.58018 2.59819 2.61971
Alpha virt. eigenvalues -- 2.64931 2.67796 2.71149 2.73007 2.77519
Alpha virt. eigenvalues -- 2.80769 2.83329 2.86915 2.96900 2.98727
Alpha virt. eigenvalues -- 3.03471 3.04682 3.06697 3.12762 3.26637
Alpha virt. eigenvalues -- 3.30749 3.37711 3.39755 3.54216 3.57391
Alpha virt. eigenvalues -- 4.37937 4.43119 4.50051 4.60589 4.62529
Alpha virt. eigenvalues -- 4.68026 4.74831 4.81171 4.92250 5.09837
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 H 0.524620 0.374237 -0.023356 -0.021980 -0.037129 0.002579
2 C 0.374237 5.258298 0.377794 0.383928 0.370724 -0.074420
3 H -0.023356 0.377794 0.487173 -0.018376 -0.026440 0.000063
4 H -0.021980 0.383928 -0.018376 0.470393 -0.031104 0.002495
5 C -0.037129 0.370724 -0.026440 -0.031104 4.136693 0.611396
6 O 0.002579 -0.074420 0.000063 0.002495 0.611396 8.162671
7 N 0.005590 -0.115035 0.000381 0.003566 0.265517 -0.105076
8 H 0.001083 -0.000581 0.000064 0.000005 -0.014072 0.002104
9 C -0.000014 0.005017 -0.000199 -0.000099 -0.025889 0.000514
10 H -0.000033 0.000643 -0.000015 -0.000004 -0.001032 0.012404
11 C -0.000002 -0.000236 0.000041 -0.000001 0.000020 -0.000232
12 H 0.000000 0.000003 0.000000 0.000000 -0.000041 -0.000013
13 H -0.000002 -0.000004 -0.000004 0.000001 0.000634 0.000419
14 H 0.000001 -0.000006 -0.000001 0.000000 0.000005 -0.000017
15 C -0.000018 -0.000090 -0.000002 0.000005 0.001745 0.000452
16 O -0.000005 -0.000010 0.000000 0.000000 0.000249 -0.000002
17 N 0.000000 -0.000004 0.000000 0.000000 0.000024 -0.000046
18 H 0.000000 0.000000 0.000000 0.000000 0.000006 -0.000021
19 C 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000000
20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 H 0.005590 0.001083 -0.000014 -0.000033 -0.000002 0.000000
2 C -0.115035 -0.000581 0.005017 0.000643 -0.000236 0.000003
3 H 0.000381 0.000064 -0.000199 -0.000015 0.000041 0.000000
4 H 0.003566 0.000005 -0.000099 -0.000004 -0.000001 0.000000
5 C 0.265517 -0.014072 -0.025889 -0.001032 0.000020 -0.000041
6 O -0.105076 0.002104 0.000514 0.012404 -0.000232 -0.000013
7 N 7.407866 0.316730 0.181841 -0.039660 -0.067223 0.004635
8 H 0.316730 0.305638 -0.025708 0.003052 0.000563 -0.000034
9 C 0.181841 -0.025708 5.089636 0.405494 0.349277 -0.037399
10 H -0.039660 0.003052 0.405494 0.458104 -0.032513 -0.000328
11 C -0.067223 0.000563 0.349277 -0.032513 5.121992 0.384056
12 H 0.004635 -0.000034 -0.037399 -0.000328 0.384056 0.529172
13 H -0.001530 -0.000184 -0.036469 -0.003387 0.392613 -0.023464
14 H -0.001345 0.001602 -0.035467 0.003434 0.390582 -0.023483
15 C -0.051281 -0.003082 0.355457 -0.046404 -0.057293 -0.001403
16 O -0.001175 0.009804 -0.084333 0.002438 0.001356 -0.000032
17 N 0.001327 0.000484 -0.093893 0.005525 0.000371 0.000690
18 H -0.000023 -0.000026 0.000628 0.002213 0.000110 -0.000026
19 C -0.000196 -0.000010 0.005068 -0.000034 -0.000208 -0.000018
20 H 0.000042 0.000005 -0.000248 0.000004 -0.000008 0.000001
21 H 0.000000 0.000000 -0.000011 -0.000021 0.000004 -0.000001
22 H -0.000011 -0.000004 0.000113 -0.000011 0.000032 -0.000007
13 14 15 16 17 18
1 H -0.000002 0.000001 -0.000018 -0.000005 0.000000 0.000000
2 C -0.000004 -0.000006 -0.000090 -0.000010 -0.000004 0.000000
3 H -0.000004 -0.000001 -0.000002 0.000000 0.000000 0.000000
4 H 0.000001 0.000000 0.000005 0.000000 0.000000 0.000000
5 C 0.000634 0.000005 0.001745 0.000249 0.000024 0.000006
6 O 0.000419 -0.000017 0.000452 -0.000002 -0.000046 -0.000021
7 N -0.001530 -0.001345 -0.051281 -0.001175 0.001327 -0.000023
8 H -0.000184 0.001602 -0.003082 0.009804 0.000484 -0.000026
9 C -0.036469 -0.035467 0.355457 -0.084333 -0.093893 0.000628
10 H -0.003387 0.003434 -0.046404 0.002438 0.005525 0.002213
11 C 0.392613 0.390582 -0.057293 0.001356 0.000371 0.000110
12 H -0.023464 -0.023483 -0.001403 -0.000032 0.000690 -0.000026
13 H 0.507291 -0.024805 0.004953 -0.000012 -0.000089 -0.000007
14 H -0.024805 0.500823 -0.005626 0.005141 0.000412 -0.000007
15 C 0.004953 -0.005626 4.199611 0.585806 0.288824 -0.018467
16 O -0.000012 0.005141 0.585806 8.203206 -0.103199 0.002459
17 N -0.000089 0.000412 0.288824 -0.103199 7.295865 0.325790
18 H -0.000007 -0.000007 -0.018467 0.002459 0.325790 0.316268
19 C 0.000003 -0.000004 -0.032997 0.007196 0.196836 -0.022244
20 H 0.000000 0.000000 -0.002674 0.001046 -0.046623 0.001109
21 H 0.000000 0.000000 0.004378 0.000350 -0.037934 -0.004176
22 H 0.000000 -0.000001 -0.002897 0.004124 -0.038807 0.002531
19 20 21 22
1 H 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
5 C -0.000004 0.000000 0.000000 0.000000
6 O 0.000000 0.000000 0.000000 0.000000
7 N -0.000196 0.000042 0.000000 -0.000011
8 H -0.000010 0.000005 0.000000 -0.000004
9 C 0.005068 -0.000248 -0.000011 0.000113
10 H -0.000034 0.000004 -0.000021 -0.000011
11 C -0.000208 -0.000008 0.000004 0.000032
12 H -0.000018 0.000001 -0.000001 -0.000007
13 H 0.000003 0.000000 0.000000 0.000000
14 H -0.000004 0.000000 0.000000 -0.000001
15 C -0.032997 -0.002674 0.004378 -0.002897
16 O 0.007196 0.001046 0.000350 0.004124
17 N 0.196836 -0.046623 -0.037934 -0.038807
18 H -0.022244 0.001109 -0.004176 0.002531
19 C 4.917233 0.405640 0.397429 0.403183
20 H 0.405640 0.526038 -0.032350 -0.031994
21 H 0.397429 -0.032350 0.524727 -0.023982
22 H 0.403183 -0.031994 -0.023982 0.480680
Total atomic charges:
1
1 H 0.174429
2 C -0.580257
3 H 0.202879
4 H 0.211172
5 C 0.748698
6 O -0.615269
7 N -0.804938
8 H 0.402567
9 C -0.053315
10 H 0.230131
11 C -0.483301
12 H 0.167692
13 H 0.184042
14 H 0.188763
15 C 0.781004
16 O -0.634406
17 N -0.795554
18 H 0.393884
19 C -0.276872
20 H 0.180013
21 H 0.171588
22 H 0.207051
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 C 0.008222
3 H 0.000000
4 H 0.000000
5 C 0.748698
6 O -0.615269
7 N -0.402371
8 H 0.000000
9 C 0.176815
10 H 0.000000
11 C 0.057196
12 H 0.000000
13 H 0.000000
14 H 0.000000
15 C 0.781004
16 O -0.634406
17 N -0.401670
18 H 0.000000
19 C 0.281780
20 H 0.000000
21 H 0.000000
22 H 0.000000
Sum of Mulliken charges= 0.00000
Entering DenBas...
DenBas was handed 6242190 working-precision words.
Multipole integrals L=0 to 4 MinM= 0 MaxM= 0.
Requested accuracy = 0.1000D-12
PRISM was handed 6082910 working-precision words and 1846 shell-pairs
Electronic moments (au):
-78.00000000 0.36308872 -0.22470222 -0.00712579
-1287.94538668 -352.09738052 -237.64584513 -3.37879220
-11.21180788 -1.51193460 42.42369081 -591.40592660
-39.29038710 -168.68567333 1723.79102898 -131.34249659
151.89209332 45.88290902 103.99554647 -177.51969512
-41907.69891066 -5706.92398245 -1841.39819532 1280.01427805
2402.64467520 391.29034021 569.11275649 -482.43184312
-114.80235615 -4978.46880807 -4035.68264124 -789.43338535
-71.91563341 337.55488307 -491.36009464
Electronic spatial extent (au): <R**2>= 1877.6886
Nuclear moments (au):
78.00000000 0.00000000 0.00000000 0.00000000
1245.02256083 308.87948131 189.29012444 0.00000000
0.00002038 -0.00000187 -22.91601357 586.74694315
36.69718408 172.00143460 -1741.37325863 145.72481675
-145.05004204 -48.52864270 -104.96577108 184.80183994
37742.64376777 4464.08808790 1083.68640215 -1367.91046077
-2543.11486024 -385.76920469 -559.01325216 399.49844565
126.44488816 4079.91340401 3084.42133965 459.61011791
56.85102915 -339.04084918 451.62794517
Total moments (au):
0.00000000 0.36308872 -0.22470222 -0.00712579
-42.92282585 -43.21789921 -48.35572069 -3.37879220
-11.21178751 -1.51193646 19.50767725 -4.65898345
-2.59320302 3.31576127 -17.58222966 14.38232016
6.84205128 -2.64573367 -0.97022461 7.28214482
-4165.05514289 -1242.83589455 -757.71179317 -87.89618271
-140.47018504 5.52113551 10.09950434 -82.93339747
11.64253201 -898.55540406 -951.26130160 -329.82326744
-15.06460426 -1.48596611 -39.73214947
Charge= 0.0000 electrons
Dipole moment (Debye):
X= 0.9229 Y= -0.5711 Z= -0.0181 Tot= 1.0855
Quadrupole moment (Debye-Ang):
XX= -57.7331 YY= -58.1300 ZZ= -65.0406
XY= -4.5446 XZ= -15.0804 YZ= -2.0336
Octapole moment (Debye-Ang**2):
XXX= 13.8849 YYY= -3.3161 ZZZ= -1.8458 XYY= 2.3601
XXY= -12.5145 XXZ= 10.2369 XZZ= 4.8699 YZZ= -1.8831
YYZ= -0.6906 XYZ= 5.1832
Hexadecapole moment (Debye-Ang**3):
XXXX= -1568.7722 YYYY= -468.1154 ZZZZ= -285.3929 XXXY= -33.1062
XXXZ= -52.9082 YYYX= 2.0795 YYYZ= 3.8040 ZZZX= -31.2369
ZZZY= 4.3852 XXYY= -338.4418 XXZZ= -358.2935 YYZZ= -124.2283
XXYZ= -5.6741 YYXZ= -0.5597 ZZXY= -14.9652
N-N= 5.539722438126D+02 E-N=-2.263330980513D+03 KE= 4.921369781440D+02
Leave Link 601 at Thu Aug 1 16:17:05 2002, MaxMem= 6291456 cpu: 0.9
Merz-Kollman atomic radii used.
Atom Element Radius
1 1 1.20
2 6 1.50
3 1 1.20
4 1 1.20
5 6 1.50
6 8 1.40
7 7 1.50
8 1 1.20
9 6 1.50
10 1 1.20
11 6 1.50
12 1 1.20
13 1 1.20
14 1 1.20
15 6 1.50
16 8 1.40
17 7 1.50
18 1 1.20
19 6 1.50
20 1 1.20
21 1 1.20
22 1 1.20
Generate VDW surfaces: Layer= 4 Dens= 6 Start= 1.400 Inc= 0.200
**********************************************************************
Electrostatic Properties Using The SCF Density
**********************************************************************
Atomic Center 1 is at -2.794013 -1.121503 1.801666
Atomic Center 2 is at -3.193899 -0.892731 0.820806
Atomic Center 3 is at -3.943124 -0.114611 0.926702
Atomic Center 4 is at -3.673562 -1.768756 0.407363
Atomic Center 5 is at -2.135869 -0.416220 -0.149639
Atomic Center 6 is at -2.270663 -0.531772 -1.338852
Atomic Center 7 is at -1.055212 0.169955 0.414298
Atomic Center 8 is at -0.974441 0.219939 1.403910
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ESP Fit Center 6363 is at 5.203410 -1.317714 2.293555
ESP Fit Center 6364 is at 5.370788 -0.932370 2.293555
ESP Fit Center 6365 is at 5.723812 -0.516157 1.997738
ESP Fit Center 6366 is at 5.674255 -0.092168 1.997738
ESP Fit Center 6367 is at 5.528255 0.308963 1.997738
ESP Fit Center 6368 is at 5.293683 0.665612 1.997738
ESP Fit Center 6369 is at 4.983185 0.958552 1.997738
ESP Fit Center 6370 is at 4.613500 1.171989 1.997738
ESP Fit Center 6371 is at 4.204558 1.294418 1.997738
ESP Fit Center 6372 is at 5.528255 -1.341278 1.997738
ESP Fit Center 6373 is at 5.674255 -0.940146 1.997738
ESP Fit Center 6374 is at 5.963766 -0.516157 1.655048
ESP Fit Center 6375 is at 5.921220 -0.097766 1.655048
ESP Fit Center 6376 is at 5.795323 0.303496 1.655048
ESP Fit Center 6377 is at 5.591230 0.671201 1.655048
ESP Fit Center 6378 is at 5.317296 0.990296 1.655048
ESP Fit Center 6379 is at 4.984736 1.247717 1.655048
ESP Fit Center 6380 is at 4.607165 1.432924 1.655048
ESP Fit Center 6381 is at 4.200042 1.538336 1.655048
ESP Fit Center 6382 is at 5.795323 -1.335811 1.655048
ESP Fit Center 6383 is at 5.921220 -0.934548 1.655048
ESP Fit Center 6384 is at 6.140567 -0.516157 1.275896
ESP Fit Center 6385 is at 6.099812 -0.089346 1.275896
ESP Fit Center 6386 is at 5.979018 0.322039 1.275896
ESP Fit Center 6387 is at 5.782552 0.703130 1.275896
ESP Fit Center 6388 is at 5.517515 1.040152 1.275896
ESP Fit Center 6389 is at 5.193486 1.320925 1.275896
ESP Fit Center 6390 is at 4.822175 1.535301 1.275896
ESP Fit Center 6391 is at 4.417003 1.675533 1.275896
ESP Fit Center 6392 is at 5.979018 -1.354354 1.275896
ESP Fit Center 6393 is at 6.099812 -0.942968 1.275896
ESP Fit Center 6394 is at 6.248844 -0.516157 0.871803
ESP Fit Center 6395 is at 6.210861 -0.094131 0.871803
ESP Fit Center 6396 is at 6.098132 0.314331 0.871803
ESP Fit Center 6397 is at 5.914282 0.696100 0.871803
ESP Fit Center 6398 is at 5.665219 1.038906 0.871803
ESP Fit Center 6399 is at 5.358947 1.331732 0.871803
ESP Fit Center 6400 is at 5.005312 1.565164 0.871803
ESP Fit Center 6401 is at 4.615679 1.731702 0.871803
ESP Fit Center 6402 is at 4.202571 1.825991 0.871803
ESP Fit Center 6403 is at 6.210861 -0.938183 0.871803
ESP Fit Center 6404 is at 6.285305 -0.516157 0.455048
ESP Fit Center 6405 is at 6.248844 -0.099402 0.455048
ESP Fit Center 6406 is at 6.140567 0.304691 0.455048
ESP Fit Center 6407 is at 5.963766 0.683843 0.455048
ESP Fit Center 6408 is at 5.723812 1.026533 0.455048
ESP Fit Center 6409 is at 5.427995 1.322349 0.455048
ESP Fit Center 6410 is at 5.085305 1.562304 0.455048
ESP Fit Center 6411 is at 4.706153 1.739105 0.455048
ESP Fit Center 6412 is at 4.302061 1.847381 0.455048
ESP Fit Center 6413 is at 3.885305 1.883843 0.455048
ESP Fit Center 6414 is at 6.248844 -0.932913 0.455048
ESP Fit Center 6415 is at 6.248844 -0.516157 0.038292
ESP Fit Center 6416 is at 6.210861 -0.094131 0.038292
ESP Fit Center 6417 is at 6.098132 0.314331 0.038292
ESP Fit Center 6418 is at 5.914282 0.696100 0.038292
ESP Fit Center 6419 is at 5.665219 1.038906 0.038292
ESP Fit Center 6420 is at 5.358947 1.331732 0.038292
ESP Fit Center 6421 is at 5.005312 1.565164 0.038292
ESP Fit Center 6422 is at 4.615679 1.731702 0.038292
ESP Fit Center 6423 is at 4.202571 1.825991 0.038292
ESP Fit Center 6424 is at 6.099812 -0.089346 -0.365800
ESP Fit Center 6425 is at 5.979018 0.322039 -0.365800
ESP Fit Center 6426 is at 5.782552 0.703130 -0.365800
ESP Fit Center 6427 is at 5.517515 1.040152 -0.365800
ESP Fit Center 6428 is at 5.193486 1.320925 -0.365800
ESP Fit Center 6429 is at 4.822175 1.535301 -0.365800
ESP Fit Center 6430 is at 4.417003 1.675533 -0.365800
ESP Fit Center 6431 is at 5.591230 0.671201 -0.744952
ESP Fit Center 6432 is at 5.317296 0.990296 -0.744952
ESP Fit Center 6433 is at 4.984736 1.247717 -0.744952
Entering DenBas...
DenBas was handed 6190553 working-precision words.
Calculate electrostatic properties
NBasis = 174 MinDer = 0 MaxDer = 0
NGrid = 6433 NMatD = 1
Requested accuracy = 0.1000D-05
PRISM was handed 5819745 working-precision words and 1266 shell-pairs
6411 points will be used for fitting atomic charges
Fitting point charges to eletrostatic potential
Charges from ESP fit, RMS= 0.00158 RRMS= 0.09061:
Charge= 0.00000 Dipole= 0.9276 -0.5532 0.0110 Tot= 1.0801
1
1 H 0.143137
2 C -0.581306
3 H 0.168112
4 H 0.160549
5 C 0.864001
6 O -0.637047
7 N -0.692569
8 H 0.355960
9 C 0.116223
10 H 0.078632
11 C -0.296987
12 H 0.066648
13 H 0.115293
14 H 0.099211
15 C 0.649101
16 O -0.575200
17 N -0.521611
18 H 0.325265
19 C -0.136340
20 H 0.091330
21 H 0.096153
22 H 0.111444
-----------------------------------------------------------------
Electrostatic Properties (Atomic Units)
-----------------------------------------------------------------
Center Electric -------- Electric Field --------
Potential X Y Z
-----------------------------------------------------------------
1 Atom -1.096885
2 Atom -14.724041
3 Atom -1.091719
4 Atom -1.102002
5 Atom -14.610153
6 Atom -22.359273
7 Atom -18.312465
8 Atom -1.012477
9 Atom -14.675550
10 Atom -1.102798
11 Atom -14.733846
12 Atom -1.114063
13 Atom -1.117587
14 Atom -1.119297
15 Atom -14.613416
16 Atom -22.353174
17 Atom -18.304100
18 Atom -1.004667
19 Atom -14.690424
20 Atom -1.114131
21 Atom -1.100537
22 Atom -1.110233
23 Fit 0.019111
24 Fit 0.020830
25 Fit 0.020950
26 Fit 0.018751
27 Fit 0.017346
28 Fit 0.017591
29 Fit 0.018992
30 Fit 0.022673
31 Fit 0.024594
32 Fit 0.023776
33 Fit 0.020808
34 Fit 0.018007
35 Fit 0.016295
36 Fit 0.015554
37 Fit 0.015532
38 Fit 0.016065
39 Fit 0.017038
40 Fit 0.018388
41 Fit 0.020224
42 Fit 0.024996
43 Fit 0.029588
44 Fit 0.031233
45 Fit 0.028035
46 Fit 0.023043
47 Fit 0.019001
48 Fit 0.016458
49 Fit 0.014997
50 Fit 0.014184
51 Fit 0.013835
52 Fit 0.013860
53 Fit 0.014229
54 Fit 0.014919
55 Fit 0.015890
56 Fit 0.017115
57 Fit 0.018707
58 Fit 0.021119
59 Fit 0.028177
60 Fit 0.033086
61 Fit 0.024888
62 Fit 0.019736
63 Fit 0.017028
64 Fit 0.012816
65 Fit 0.012500
66 Fit 0.012474
67 Fit 0.012754
68 Fit 0.013343
69 Fit 0.014217
70 Fit 0.015335
71 Fit 0.016707
72 Fit 0.018594
73 Fit 0.021865
74 Fit 0.011583
75 Fit 0.011436
76 Fit 0.011648
77 Fit 0.012262
78 Fit 0.013240
79 Fit 0.014495
80 Fit 0.016020
81 Fit 0.018155
82 Fit 0.022221
83 Fit 0.010836
84 Fit 0.011094
85 Fit 0.012091
86 Fit 0.013550
87 Fit 0.015271
88 Fit 0.017380
89 Fit 0.021236
90 Fit 0.013222
91 Fit 0.015493
92 Fit 0.017775
93 Fit 0.017235
94 Fit 0.013244
95 Fit 0.012655
96 Fit 0.021599
97 Fit 0.012150
98 Fit 0.011175
99 Fit 0.011093
100 Fit 0.011552
101 Fit 0.027653
102 Fit 0.021451
103 Fit 0.010434
104 Fit 0.010098
105 Fit 0.010360
106 Fit 0.010703
107 Fit 0.010963
108 Fit 0.022820
109 Fit 0.010529
110 Fit 0.009504
111 Fit 0.010022
112 Fit 0.010450
113 Fit 0.008880
114 Fit 0.010127
115 Fit 0.011778
116 Fit 0.014486
117 Fit 0.017401
118 Fit 0.007658
119 Fit 0.009837
120 Fit 0.011467
121 Fit 0.014640
122 Fit 0.005660
123 Fit 0.010429
124 Fit -0.002436
125 Fit -0.009907
126 Fit -0.009529
127 Fit -0.023852
128 Fit -0.021984
129 Fit 0.016255
130 Fit 0.015079
131 Fit 0.014144
132 Fit 0.017384
133 Fit 0.016253
134 Fit 0.015742
135 Fit 0.014991
136 Fit 0.013880
137 Fit 0.013062
138 Fit 0.018038
139 Fit 0.016910
140 Fit 0.016592
141 Fit 0.016260
142 Fit 0.015552
143 Fit 0.014416
144 Fit 0.013092
145 Fit 0.012174
146 Fit 0.020319
147 Fit 0.017688
148 Fit 0.016956
149 Fit 0.016817
150 Fit 0.016667
151 Fit 0.016213
152 Fit 0.015343
153 Fit 0.014087
154 Fit 0.012632
155 Fit 0.011389
156 Fit 0.017899
157 Fit 0.016735
158 Fit 0.016464
159 Fit 0.016432
160 Fit 0.016308
161 Fit 0.015901
162 Fit 0.015118
163 Fit 0.013955
164 Fit 0.012503
165 Fit 0.010993
166 Fit 0.009889
167 Fit 0.017592
168 Fit 0.016038
169 Fit 0.015516
170 Fit 0.015361
171 Fit 0.015230
172 Fit 0.014899
173 Fit 0.014234
174 Fit 0.013187
175 Fit 0.011794
176 Fit 0.010203
177 Fit 0.008748
178 Fit 0.008217
179 Fit 0.014846
180 Fit 0.013741
181 Fit 0.013330
182 Fit 0.013024
183 Fit 0.012510
184 Fit 0.011631
185 Fit 0.010348
186 Fit 0.008748
187 Fit 0.007097
188 Fit 0.006091
189 Fit 0.014857
190 Fit 0.011303
191 Fit 0.010228
192 Fit 0.009726
193 Fit 0.009084
194 Fit 0.008015
195 Fit 0.006478
196 Fit 0.004672
197 Fit 0.003259
198 Fit 0.006844
199 Fit 0.005393
200 Fit 0.004795
201 Fit 0.003870
202 Fit 0.002320
203 Fit 0.000371
204 Fit -0.000846
205 Fit -0.001433
206 Fit -0.002247
207 Fit -0.004096
208 Fit -0.009429
209 Fit 0.010802
210 Fit 0.010085
211 Fit 0.010211
212 Fit 0.010437
213 Fit 0.010386
214 Fit 0.010167
215 Fit 0.009177
216 Fit 0.009854
217 Fit 0.010478
218 Fit 0.010737
219 Fit 0.010554
220 Fit 0.010045
221 Fit 0.009570
222 Fit 0.009942
223 Fit 0.007785
224 Fit 0.008737
225 Fit 0.009756
226 Fit 0.010486
227 Fit 0.010779
228 Fit 0.010603
229 Fit 0.010036
230 Fit 0.009293
231 Fit 0.008813
232 Fit 0.009471
233 Fit 0.005669
234 Fit 0.006865
235 Fit 0.008210
236 Fit 0.009299
237 Fit 0.009946
238 Fit 0.010079
239 Fit 0.009710
240 Fit 0.008940
241 Fit 0.008003
242 Fit 0.007371
243 Fit 0.007996
244 Fit 0.002357
245 Fit 0.003896
246 Fit 0.005624
247 Fit 0.007063
248 Fit 0.007990
249 Fit 0.008304
250 Fit 0.007987
251 Fit 0.007107
252 Fit 0.005847
253 Fit 0.004604
254 Fit 0.004237
255 Fit 0.006812
256 Fit -0.003087
257 Fit -0.000819
258 Fit 0.001568
259 Fit 0.003502
260 Fit 0.004698
261 Fit 0.005020
262 Fit 0.004429
263 Fit 0.002973
264 Fit 0.000831
265 Fit -0.001558
266 Fit -0.003014
267 Fit -0.010926
268 Fit -0.006685
269 Fit -0.003285
270 Fit -0.001058
271 Fit -0.000224
272 Fit -0.000917
273 Fit -0.003235
274 Fit -0.007283
275 Fit -0.013234
276 Fit -0.019810
277 Fit -0.012730
278 Fit -0.009003
279 Fit -0.008440
280 Fit -0.011373
281 Fit -0.018765
282 Fit -0.024333
283 Fit -0.020955
284 Fit -0.030817
285 Fit 0.013779
286 Fit 0.013786
287 Fit 0.016006
288 Fit 0.013197
289 Fit 0.006486
290 Fit 0.012839
291 Fit 0.012123
292 Fit 0.011262
293 Fit 0.009037
294 Fit 0.004867
295 Fit 0.003073
296 Fit 0.006594
297 Fit 0.009208
298 Fit 0.004850
299 Fit 0.004804
300 Fit 0.005012
301 Fit 0.004597
302 Fit 0.003507
303 Fit -0.000237
304 Fit -0.000979
305 Fit -0.000860
306 Fit -0.000966
307 Fit -0.001399
308 Fit -0.007812
309 Fit -0.006818
310 Fit -0.005049
311 Fit -0.003075
312 Fit -0.000804
313 Fit 0.002949
314 Fit -0.009834
315 Fit -0.012791
316 Fit -0.015195
317 Fit -0.017737
318 Fit -0.012242
319 Fit -0.005456
320 Fit -0.018031
321 Fit -0.020820
322 Fit -0.023075
323 Fit -0.025263
324 Fit -0.027569
325 Fit -0.029973
326 Fit -0.032159
327 Fit -0.033470
328 Fit -0.033187
329 Fit -0.030244
330 Fit -0.030076
331 Fit -0.028783
332 Fit -0.026535
333 Fit -0.023444
334 Fit -0.019336
335 Fit -0.013593
336 Fit -0.004849
337 Fit -0.018435
338 Fit -0.024720
339 Fit -0.028876
340 Fit -0.031839
341 Fit -0.034262
342 Fit -0.036560
343 Fit -0.038910
344 Fit -0.041265
345 Fit -0.043365
346 Fit -0.044811
347 Fit -0.045268
348 Fit -0.044766
349 Fit -0.043794
350 Fit -0.042810
351 Fit -0.041749
352 Fit -0.040288
353 Fit -0.038244
354 Fit -0.035571
355 Fit -0.032163
356 Fit -0.027692
357 Fit -0.021524
358 Fit -0.012640
359 Fit -0.030709
360 Fit -0.035008
361 Fit -0.038163
362 Fit -0.040698
363 Fit -0.042995
364 Fit -0.045285
365 Fit -0.047604
366 Fit -0.049798
367 Fit -0.051585
368 Fit -0.052669
369 Fit -0.052897
370 Fit -0.052348
371 Fit -0.051237
372 Fit -0.049707
373 Fit -0.047775
374 Fit -0.045415
375 Fit -0.042593
376 Fit -0.039193
377 Fit -0.034920
378 Fit -0.029270
379 Fit -0.021578
380 Fit -0.037246
381 Fit -0.041197
382 Fit -0.044048
383 Fit -0.046413
384 Fit -0.048644
385 Fit -0.050909
386 Fit -0.053162
387 Fit -0.055170
388 Fit -0.056614
389 Fit -0.057238
390 Fit -0.056954
391 Fit -0.055853
392 Fit -0.054089
393 Fit -0.051796
394 Fit -0.049062
395 Fit -0.045889
396 Fit -0.042131
397 Fit -0.037470
398 Fit -0.031547
399 Fit -0.024071
400 Fit -0.030853
401 Fit -0.037044
402 Fit -0.042119
403 Fit -0.045663
404 Fit -0.048231
405 Fit -0.050375
406 Fit -0.052435
407 Fit -0.054521
408 Fit -0.056510
409 Fit -0.058108
410 Fit -0.058994
411 Fit -0.058964
412 Fit -0.058003
413 Fit -0.056248
414 Fit -0.053889
415 Fit -0.051083
416 Fit -0.047881
417 Fit -0.044196
418 Fit -0.039931
419 Fit -0.035250
420 Fit -0.041341
421 Fit -0.041189
422 Fit -0.043665
423 Fit -0.047054
424 Fit -0.049911
425 Fit -0.052178
426 Fit -0.054224
427 Fit -0.056216
428 Fit -0.057973
429 Fit -0.059081
430 Fit -0.059164
431 Fit -0.058113
432 Fit -0.056102
433 Fit -0.053432
434 Fit -0.050351
435 Fit -0.047013
436 Fit -0.043727
437 Fit -0.047976
438 Fit -0.048415
439 Fit -0.050480
440 Fit -0.052812
441 Fit -0.054902
442 Fit -0.056769
443 Fit -0.058107
444 Fit -0.058343
445 Fit -0.057203
446 Fit -0.054962
447 Fit -0.052194
448 Fit -0.049553
449 Fit -0.052199
450 Fit -0.053134
451 Fit -0.055326
452 Fit -0.056859
453 Fit -0.056295
454 Fit -0.053912
455 Fit -0.054968
456 Fit 0.011188
457 Fit 0.009983
458 Fit 0.011534
459 Fit 0.015988
460 Fit 0.023034
461 Fit 0.012349
462 Fit 0.005287
463 Fit -0.000558
464 Fit 0.004732
465 Fit 0.002896
466 Fit 0.004506
467 Fit 0.009500
468 Fit 0.018009
469 Fit 0.010325
470 Fit 0.003288
471 Fit -0.000545
472 Fit -0.000879
473 Fit 0.001757
474 Fit 0.008417
475 Fit 0.005011
476 Fit 0.000381
477 Fit 0.000618
478 Fit -0.000851
479 Fit 0.004039
480 Fit 0.003646
481 Fit 0.001079
482 Fit 0.004704
483 Fit 0.000516
484 Fit 0.002619
485 Fit 0.006712
486 Fit 0.007081
487 Fit 0.025337
488 Fit 0.016031
489 Fit 0.020149
490 Fit 0.027184
491 Fit 0.031204
492 Fit 0.029703
493 Fit 0.022041
494 Fit 0.001353
495 Fit 0.004967
496 Fit 0.014257
497 Fit 0.022139
498 Fit 0.027424
499 Fit 0.031407
500 Fit 0.034701
501 Fit 0.036503
502 Fit 0.033740
503 Fit 0.026729
504 Fit 0.017573
505 Fit 0.007494
506 Fit -0.003102
507 Fit 0.010359
508 Fit 0.018689
509 Fit 0.023481
510 Fit 0.027038
511 Fit 0.030525
512 Fit 0.034255
513 Fit 0.032904
514 Fit 0.023904
515 Fit 0.014241
516 Fit 0.002085
517 Fit -0.012278
518 Fit -0.003504
519 Fit 0.010541
520 Fit 0.016944
521 Fit 0.019900
522 Fit 0.022305
523 Fit 0.025430
524 Fit 0.029382
525 Fit 0.021703
526 Fit 0.012529
527 Fit 0.001215
528 Fit 0.015363
529 Fit 0.015180
530 Fit 0.016225
531 Fit 0.019330
532 Fit 0.024556
533 Fit 0.019978
534 Fit 0.011286
535 Fit 0.003112
536 Fit -0.008195
537 Fit 0.013100
538 Fit 0.028404
539 Fit -0.004925
540 Fit 0.014830
541 Fit 0.008388
542 Fit 0.032367
543 Fit 0.026629
544 Fit 0.022607
545 Fit 0.001318
546 Fit -0.010031
547 Fit -0.029093
548 Fit -0.011158
549 Fit 0.013776
550 Fit 0.037430
551 Fit 0.028280
552 Fit 0.022215
553 Fit 0.017042
554 Fit 0.011673
555 Fit 0.005468
556 Fit -0.003250
557 Fit -0.016730
558 Fit -0.009287
559 Fit 0.012889
560 Fit 0.033119
561 Fit 0.028215
562 Fit 0.022116
563 Fit 0.016059
564 Fit 0.009524
565 Fit 0.001236
566 Fit -0.009925
567 Fit -0.021141
568 Fit -0.022752
569 Fit -0.010393
570 Fit 0.007597
571 Fit 0.023358
572 Fit 0.030844
573 Fit 0.018747
574 Fit 0.013187
575 Fit 0.004027
576 Fit -0.004287
577 Fit 0.000752
578 Fit 0.014536
579 Fit 0.008359
580 Fit 0.003841
581 Fit 0.002329
582 Fit 0.002102
583 Fit 0.000565
584 Fit -0.010001
585 Fit -0.007910
586 Fit -0.005387
587 Fit 0.001905
588 Fit 0.002003
589 Fit 0.000758
590 Fit 0.001073
591 Fit 0.001367
592 Fit 0.001521
593 Fit 0.001690
594 Fit 0.001942
595 Fit 0.001799
596 Fit 0.002090
597 Fit 0.002843
598 Fit 0.002375
599 Fit 0.003207
600 Fit 0.003095
601 Fit 0.003252
602 Fit 0.003399
603 Fit 0.004284
604 Fit 0.004478
605 Fit 0.004672
606 Fit 0.008883
607 Fit 0.012794
608 Fit 0.007612
609 Fit -0.004475
610 Fit -0.003421
611 Fit -0.002028
612 Fit 0.000497
613 Fit 0.000513
614 Fit 0.000932
615 Fit 0.001208
616 Fit 0.001330
617 Fit 0.002840
618 Fit 0.005070
619 Fit 0.004642
620 Fit 0.004527
621 Fit 0.004321
622 Fit 0.003910
623 Fit 0.003357
624 Fit 0.002889
625 Fit 0.006897
626 Fit 0.008583
627 Fit 0.008061
628 Fit 0.007654
629 Fit 0.007133
630 Fit 0.006404
631 Fit 0.005479
632 Fit 0.004469
633 Fit 0.003610
634 Fit 0.012488
635 Fit 0.009686
636 Fit 0.011170
637 Fit 0.010566
638 Fit 0.009935
639 Fit 0.009139
640 Fit 0.008112
641 Fit 0.006864
642 Fit 0.005488
643 Fit 0.004194
644 Fit 0.017786
645 Fit 0.013496
646 Fit 0.011973
647 Fit 0.012957
648 Fit 0.012127
649 Fit 0.011214
650 Fit 0.010076
651 Fit 0.008662
652 Fit 0.007015
653 Fit 0.005289
654 Fit 0.003882
655 Fit 0.020418
656 Fit 0.015864
657 Fit 0.013973
658 Fit 0.013875
659 Fit 0.012722
660 Fit 0.011443
661 Fit 0.009870
662 Fit 0.007999
663 Fit 0.005999
664 Fit 0.004294
665 Fit 0.025265
666 Fit 0.021677
667 Fit 0.017731
668 Fit 0.015295
669 Fit 0.013798
670 Fit 0.012265
671 Fit 0.010460
672 Fit 0.008326
673 Fit 0.006221
674 Fit 0.004967
675 Fit 0.014327
676 Fit 0.017587
677 Fit 0.017258
678 Fit 0.015432
679 Fit 0.012682
680 Fit 0.010510
681 Fit 0.008168
682 Fit 0.008040
683 Fit 0.011513
684 Fit 0.013702
685 Fit 0.010650
686 Fit 0.002379
687 Fit 0.002209
688 Fit 0.002920
689 Fit 0.003509
690 Fit 0.003389
691 Fit 0.001874
692 Fit 0.002842
693 Fit 0.003871
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-----------------------------------------------------------------
Leave Link 602 at Thu Aug 1 16:17:24 2002, MaxMem= 6291456 cpu: 17.8
Test job not archived.
1\1\GINC-EIR\SP\RHF\6-31G(d)\C6H12N2O2\RAYL\01-Aug-2002\0\\#HF/6-31G*
SCF=TIGHT TEST POP=MK IOP(6/33=2) IOP(6/42=6)\\remark line goes here\\
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\Dipole=0.3630887,-0.2247022,-0.0071258\PG=C01 [X(C6H12N2O2)]\\@
LEARN FROM YESTERDAY,
LIVE FOR TODAY,
LOOK TO TOMORROW,
REST THIS AFTERNOON.
-- SNOOPY
Job cpu time: 0 days 0 hours 10 minutes 9.6 seconds.
File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 9 Scr= 1
Normal termination of Gaussian 98.