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Entering Gaussian System, Link 0=g09
Input=Ph-CC-Ph-CNO-zzz-2-b2opt631s.gjf
Output=Ph-CC-Ph-CNO-zzz-2-b2opt631s.log
Initial command:
/opt/g09/l1.exe /scratch/g09/Gau-28266.inp -scrdir=/scratch/g09/
Entering Link 1 = /opt/g09/l1.exe PID= 28268.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 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 FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
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 09, Revision A.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
******************************************
Gaussian 09: EM64L-G09RevA.02 11-Jun-2009
22-Mar-2015
******************************************
%mem=5000MB
%nprocshared=8
Will use up to 8 processors via shared memory.
-------------------------------
# opt 6-31g(d) rb2plypd=fc freq
-------------------------------
1/18=20,19=15,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,74=-49,116=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,10=2/1;
9/15=2,16=-3/6;
10/5=1/2;
6/7=2,8=2,9=2,10=2/1;
7/12=2/1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,74=-49,116=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
8/6=4,10=2/1;
9/15=2,16=-3/6;
10/5=1/2;
7/12=2/1,2,3,16;
1/18=20,19=15/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
---
xxx
---
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N -1.07353 2.63359 -0.18009
C -0.674 1.47577 -0.15741
C 0.8747 1.76585 0.12079
O -0.68347 3.79435 -0.07636
C 0.97904 2.99809 0.154
H 1.14972 4.04784 0.20558
C -1.20947 0.13401 -0.17323
C -2.28826 -0.20412 0.66439
C -0.6311 -0.8495 -0.99188
C -2.78908 -1.50363 0.66306
H -2.72631 0.55856 1.29961
C -1.13132 -2.14946 -0.97643
H 0.21442 -0.5932 -1.61872
C -2.20988 -2.48004 -0.15261
H -3.62784 -1.75617 1.30389
H -0.6768 -2.90504 -1.60882
H -2.59729 -3.49383 -0.14423
C 1.39279 0.41435 0.16911
C 1.04324 -0.45423 1.21486
C 2.23678 -0.04801 -0.85433
C 1.53627 -1.75726 1.24
H 0.37925 -0.102 1.99687
C 2.71887 -1.35635 -0.82839
H 2.50685 0.6252 -1.66127
C 2.36921 -2.21549 0.21653
H 1.26067 -2.41907 2.05495
H 3.3705 -1.70378 -1.62417
H 2.74565 -3.23331 0.23433
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.225 estimate D2E/DX2 !
! R2 R(1,4) 1.2289 estimate D2E/DX2 !
! R3 R(2,3) 1.6 estimate D2E/DX2 !
! R4 R(2,7) 1.4448 estimate D2E/DX2 !
! R5 R(3,5) 1.2371 estimate D2E/DX2 !
! R6 R(3,18) 1.4482 estimate D2E/DX2 !
! R7 R(4,6) 1.872 estimate D2E/DX2 !
! R8 R(5,6) 1.0648 estimate D2E/DX2 !
! R9 R(7,8) 1.407 estimate D2E/DX2 !
! R10 R(7,9) 1.4043 estimate D2E/DX2 !
! R11 R(8,10) 1.3927 estimate D2E/DX2 !
! R12 R(8,11) 1.0849 estimate D2E/DX2 !
! R13 R(9,12) 1.393 estimate D2E/DX2 !
! R14 R(9,13) 1.0833 estimate D2E/DX2 !
! R15 R(10,14) 1.3979 estimate D2E/DX2 !
! R16 R(10,15) 1.0853 estimate D2E/DX2 !
! R17 R(12,14) 1.3969 estimate D2E/DX2 !
! R18 R(12,16) 1.0851 estimate D2E/DX2 !
! R19 R(14,17) 1.0853 estimate D2E/DX2 !
! R20 R(18,19) 1.4036 estimate D2E/DX2 !
! R21 R(18,20) 1.4048 estimate D2E/DX2 !
! R22 R(19,21) 1.3934 estimate D2E/DX2 !
! R23 R(19,22) 1.0847 estimate D2E/DX2 !
! R24 R(20,23) 1.3946 estimate D2E/DX2 !
! R25 R(20,24) 1.085 estimate D2E/DX2 !
! R26 R(21,25) 1.3969 estimate D2E/DX2 !
! R27 R(21,26) 1.0854 estimate D2E/DX2 !
! R28 R(23,25) 1.3972 estimate D2E/DX2 !
! R29 R(23,27) 1.0856 estimate D2E/DX2 !
! R30 R(25,28) 1.0854 estimate D2E/DX2 !
! A1 A(2,1,4) 141.9644 estimate D2E/DX2 !
! A2 A(1,2,3) 98.4849 estimate D2E/DX2 !
! A3 A(1,2,7) 139.1727 estimate D2E/DX2 !
! A4 A(3,2,7) 121.9398 estimate D2E/DX2 !
! A5 A(2,3,5) 105.4799 estimate D2E/DX2 !
! A6 A(2,3,18) 100.5378 estimate D2E/DX2 !
! A7 A(5,3,18) 153.9599 estimate D2E/DX2 !
! A8 A(2,7,8) 120.055 estimate D2E/DX2 !
! A9 A(2,7,9) 120.2766 estimate D2E/DX2 !
! A10 A(8,7,9) 119.6385 estimate D2E/DX2 !
! A11 A(7,8,10) 119.9594 estimate D2E/DX2 !
! A12 A(7,8,11) 119.2872 estimate D2E/DX2 !
! A13 A(10,8,11) 120.7512 estimate D2E/DX2 !
! A14 A(7,9,12) 119.9497 estimate D2E/DX2 !
! A15 A(7,9,13) 119.5441 estimate D2E/DX2 !
! A16 A(12,9,13) 120.4972 estimate D2E/DX2 !
! A17 A(8,10,14) 120.2191 estimate D2E/DX2 !
! A18 A(8,10,15) 119.635 estimate D2E/DX2 !
! A19 A(14,10,15) 120.1446 estimate D2E/DX2 !
! A20 A(9,12,14) 120.3091 estimate D2E/DX2 !
! A21 A(9,12,16) 119.535 estimate D2E/DX2 !
! A22 A(14,12,16) 120.1559 estimate D2E/DX2 !
! A23 A(10,14,12) 119.9165 estimate D2E/DX2 !
! A24 A(10,14,17) 120.0025 estimate D2E/DX2 !
! A25 A(12,14,17) 120.0809 estimate D2E/DX2 !
! A26 A(3,18,19) 120.8802 estimate D2E/DX2 !
! A27 A(3,18,20) 119.8527 estimate D2E/DX2 !
! A28 A(19,18,20) 119.2562 estimate D2E/DX2 !
! A29 A(18,19,21) 120.2646 estimate D2E/DX2 !
! A30 A(18,19,22) 119.251 estimate D2E/DX2 !
! A31 A(21,19,22) 120.4823 estimate D2E/DX2 !
! A32 A(18,20,23) 120.1926 estimate D2E/DX2 !
! A33 A(18,20,24) 119.1525 estimate D2E/DX2 !
! A34 A(23,20,24) 120.6549 estimate D2E/DX2 !
! A35 A(19,21,25) 120.2996 estimate D2E/DX2 !
! A36 A(19,21,26) 119.597 estimate D2E/DX2 !
! A37 A(25,21,26) 120.1001 estimate D2E/DX2 !
! A38 A(20,23,25) 120.2829 estimate D2E/DX2 !
! A39 A(20,23,27) 119.6103 estimate D2E/DX2 !
! A40 A(25,23,27) 120.1066 estimate D2E/DX2 !
! A41 A(21,25,23) 119.6999 estimate D2E/DX2 !
! A42 A(21,25,28) 120.1604 estimate D2E/DX2 !
! A43 A(23,25,28) 120.1395 estimate D2E/DX2 !
! A44 L(3,5,6,2,-1) 184.5366 estimate D2E/DX2 !
! A45 L(3,5,6,2,-2) 179.2484 estimate D2E/DX2 !
! D1 D(4,1,2,3) 0.7194 estimate D2E/DX2 !
! D2 D(4,1,2,7) 172.9413 estimate D2E/DX2 !
! D3 D(1,2,3,5) -1.6014 estimate D2E/DX2 !
! D4 D(1,2,3,18) 179.4876 estimate D2E/DX2 !
! D5 D(7,2,3,5) -175.6165 estimate D2E/DX2 !
! D6 D(7,2,3,18) 5.4725 estimate D2E/DX2 !
! D7 D(1,2,7,8) -46.3104 estimate D2E/DX2 !
! D8 D(1,2,7,9) 135.6842 estimate D2E/DX2 !
! D9 D(3,2,7,8) 124.6141 estimate D2E/DX2 !
! D10 D(3,2,7,9) -53.3913 estimate D2E/DX2 !
! D11 D(2,3,18,19) -67.8917 estimate D2E/DX2 !
! D12 D(2,3,18,20) 110.8971 estimate D2E/DX2 !
! D13 D(5,3,18,19) 114.4996 estimate D2E/DX2 !
! D14 D(5,3,18,20) -66.7117 estimate D2E/DX2 !
! D15 D(2,7,8,10) -178.9797 estimate D2E/DX2 !
! D16 D(2,7,8,11) 1.559 estimate D2E/DX2 !
! D17 D(9,7,8,10) -0.9614 estimate D2E/DX2 !
! D18 D(9,7,8,11) 179.5772 estimate D2E/DX2 !
! D19 D(2,7,9,12) 178.3687 estimate D2E/DX2 !
! D20 D(2,7,9,13) -0.5439 estimate D2E/DX2 !
! D21 D(8,7,9,12) 0.3549 estimate D2E/DX2 !
! D22 D(8,7,9,13) -178.5576 estimate D2E/DX2 !
! D23 D(7,8,10,14) 1.0158 estimate D2E/DX2 !
! D24 D(7,8,10,15) -179.3845 estimate D2E/DX2 !
! D25 D(11,8,10,14) -179.5309 estimate D2E/DX2 !
! D26 D(11,8,10,15) 0.0689 estimate D2E/DX2 !
! D27 D(7,9,12,14) 0.1993 estimate D2E/DX2 !
! D28 D(7,9,12,16) -179.7606 estimate D2E/DX2 !
! D29 D(13,9,12,14) 179.1013 estimate D2E/DX2 !
! D30 D(13,9,12,16) -0.8585 estimate D2E/DX2 !
! D31 D(8,10,14,12) -0.4605 estimate D2E/DX2 !
! D32 D(8,10,14,17) 179.4496 estimate D2E/DX2 !
! D33 D(15,10,14,12) 179.9419 estimate D2E/DX2 !
! D34 D(15,10,14,17) -0.1481 estimate D2E/DX2 !
! D35 D(9,12,14,10) -0.1505 estimate D2E/DX2 !
! D36 D(9,12,14,17) 179.9395 estimate D2E/DX2 !
! D37 D(16,12,14,10) 179.8091 estimate D2E/DX2 !
! D38 D(16,12,14,17) -0.1009 estimate D2E/DX2 !
! D39 D(3,18,19,21) 179.2178 estimate D2E/DX2 !
! D40 D(3,18,19,22) -0.2628 estimate D2E/DX2 !
! D41 D(20,18,19,21) 0.422 estimate D2E/DX2 !
! D42 D(20,18,19,22) -179.0587 estimate D2E/DX2 !
! D43 D(3,18,20,23) -178.7571 estimate D2E/DX2 !
! D44 D(3,18,20,24) 1.2626 estimate D2E/DX2 !
! D45 D(19,18,20,23) 0.0514 estimate D2E/DX2 !
! D46 D(19,18,20,24) -179.9289 estimate D2E/DX2 !
! D47 D(18,19,21,25) -0.7857 estimate D2E/DX2 !
! D48 D(18,19,21,26) 179.8698 estimate D2E/DX2 !
! D49 D(22,19,21,25) 178.6885 estimate D2E/DX2 !
! D50 D(22,19,21,26) -0.656 estimate D2E/DX2 !
! D51 D(18,20,23,25) -0.1642 estimate D2E/DX2 !
! D52 D(18,20,23,27) 179.999 estimate D2E/DX2 !
! D53 D(24,20,23,25) 179.8158 estimate D2E/DX2 !
! D54 D(24,20,23,27) -0.021 estimate D2E/DX2 !
! D55 D(19,21,25,23) 0.6694 estimate D2E/DX2 !
! D56 D(19,21,25,28) -179.5185 estimate D2E/DX2 !
! D57 D(26,21,25,23) -179.9894 estimate D2E/DX2 !
! D58 D(26,21,25,28) -0.1773 estimate D2E/DX2 !
! D59 D(20,23,25,21) -0.1944 estimate D2E/DX2 !
! D60 D(20,23,25,28) 179.9935 estimate D2E/DX2 !
! D61 D(27,23,25,21) 179.6417 estimate D2E/DX2 !
! D62 D(27,23,25,28) -0.1705 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 147 maximum allowed number of steps= 168.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.073532 2.633590 -0.180094
2 6 0 -0.673999 1.475770 -0.157412
3 6 0 0.874696 1.765852 0.120793
4 8 0 -0.683466 3.794351 -0.076361
5 6 0 0.979044 2.998095 0.153998
6 1 0 1.149723 4.047840 0.205583
7 6 0 -1.209471 0.134006 -0.173230
8 6 0 -2.288263 -0.204118 0.664393
9 6 0 -0.631104 -0.849498 -0.991878
10 6 0 -2.789085 -1.503627 0.663064
11 1 0 -2.726310 0.558557 1.299610
12 6 0 -1.131321 -2.149464 -0.976429
13 1 0 0.214421 -0.593196 -1.618724
14 6 0 -2.209885 -2.480040 -0.152610
15 1 0 -3.627841 -1.756175 1.303885
16 1 0 -0.676804 -2.905036 -1.608818
17 1 0 -2.597293 -3.493834 -0.144228
18 6 0 1.392792 0.414353 0.169106
19 6 0 1.043236 -0.454232 1.214860
20 6 0 2.236785 -0.048005 -0.854325
21 6 0 1.536269 -1.757261 1.240005
22 1 0 0.379253 -0.101995 1.996866
23 6 0 2.718870 -1.356346 -0.828392
24 1 0 2.506855 0.625200 -1.661272
25 6 0 2.369214 -2.215489 0.216527
26 1 0 1.260671 -2.419072 2.054953
27 1 0 3.370497 -1.703777 -1.624172
28 1 0 2.745654 -3.233313 0.234332
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.225026 0.000000
3 C 2.153856 1.600000 0.000000
4 O 1.228934 2.320017 2.565453 0.000000
5 C 2.111290 2.268700 1.237099 1.857694 0.000000
6 H 2.663026 3.173841 2.300065 1.871985 1.064780
7 C 2.503287 1.444753 2.663291 3.699215 3.619348
8 C 3.200206 2.470473 3.765712 4.371710 4.603255
9 C 3.603698 2.470839 3.216445 4.733524 4.325456
10 C 4.557478 3.744807 4.940328 5.748822 5.892660
11 H 3.037591 2.678838 3.976734 4.066555 4.581857
12 C 4.849236 3.744630 4.534059 6.028236 5.677047
13 H 3.760403 2.684277 3.004494 4.736629 4.077322
14 C 5.238441 4.243513 5.255186 6.457844 6.346119
15 H 5.291193 4.615847 5.837569 6.432943 6.719279
16 H 5.733675 4.614981 5.216885 6.872427 6.379365
17 H 6.314148 5.328808 6.307871 7.535581 7.417834
18 C 3.336122 2.346240 1.448208 3.974354 2.616704
19 C 3.995153 2.925224 2.480758 4.764369 3.612217
20 C 4.313205 3.358607 2.469052 4.888435 3.446354
21 C 5.301633 4.158191 3.755348 6.122127 4.909513
22 H 3.785916 2.870469 2.693319 4.539731 3.656018
23 C 5.542761 4.470196 3.748340 6.218611 4.790954
24 H 4.364251 3.619792 2.672225 4.767978 3.355599
25 C 5.960149 4.798580 4.253684 6.747060 5.396104
26 H 5.997777 4.879273 4.626396 6.850460 5.747925
27 H 6.375540 5.349659 4.616519 7.004267 5.566735
28 H 7.012737 5.832920 5.339010 7.825820 6.477485
6 7 8 9 10
6 H 0.000000
7 C 4.585563 0.000000
8 C 5.487203 1.407030 0.000000
9 C 5.346884 1.404270 2.430211 0.000000
10 C 6.822190 2.424131 1.392677 2.797070 0.000000
11 H 5.328754 2.156456 1.084923 3.409314 2.159105
12 C 6.708717 2.421874 2.795565 1.392971 2.419344
13 H 5.073667 2.155399 3.409902 1.083300 3.880269
14 C 7.350407 2.799016 2.419392 2.419832 1.397920
15 H 7.597234 3.406342 2.147627 3.882399 1.085331
16 H 7.414225 3.403002 3.880624 2.146611 3.403987
17 H 8.428483 3.884342 3.401705 3.402488 2.156253
18 C 3.641791 2.639613 3.765366 2.653555 4.627173
19 C 4.615044 2.710628 3.385920 2.798095 4.011532
20 C 4.368187 3.517627 4.775661 2.980956 5.447997
21 C 5.909200 3.621217 4.167808 3.240808 4.371027
22 H 4.585134 2.699825 2.983547 3.242247 3.712406
23 C 5.721587 4.252323 5.350459 3.392042 5.708213
24 H 4.128125 4.033190 5.393481 3.531233 6.162907
25 C 6.380954 4.298723 5.092965 3.511137 5.226298
26 H 6.727067 4.193400 4.408470 3.914786 4.379031
27 H 6.431247 5.143810 6.285545 4.140338 6.573580
28 H 7.454060 5.210370 5.890781 4.311457 5.814547
11 12 13 14 15
11 H 0.000000
12 C 3.880428 0.000000
13 H 4.300129 2.155350 0.000000
14 C 3.407156 1.396875 3.403958 0.000000
15 H 2.484102 3.403986 4.965596 2.157767 0.000000
16 H 4.965471 1.085076 2.477697 2.156734 4.302597
17 H 4.303857 2.156145 4.300416 1.085326 2.485663
18 C 4.273855 3.775784 2.366441 4.632525 5.586203
19 C 3.904152 3.521967 2.955578 4.068988 4.849942
20 C 5.444232 3.971797 2.229684 5.116646 6.478391
21 C 4.851406 3.490334 3.357776 4.061459 5.164505
22 H 3.250694 3.913367 3.652524 4.120555 4.390140
23 C 6.151848 3.933817 2.734828 5.100195 6.707250
24 H 6.013092 4.626455 2.596449 5.845187 7.217866
25 C 5.901929 3.698817 3.262378 4.601564 6.112118
26 H 5.033173 3.870864 4.233717 4.113612 4.990098
27 H 7.130057 4.569964 3.345779 5.823121 7.586369
28 H 6.742068 4.203761 4.100143 5.027376 6.629277
16 17 18 19 20
16 H 0.000000
17 H 2.485958 0.000000
18 C 4.296810 5.594003 0.000000
19 C 4.115596 4.933533 1.403649 0.000000
20 C 4.149805 5.978819 1.404817 2.423037 0.000000
21 C 3.785613 4.692346 2.425555 1.393412 2.792579
22 H 4.687563 4.994865 2.152808 1.084656 3.403326
23 C 3.812886 5.770487 2.426697 2.792210 1.394573
24 H 4.754051 6.732027 2.153109 3.402865 1.085037
25 C 3.617400 5.141060 2.805658 2.420106 2.421208
26 H 4.172910 4.568959 3.406196 2.147936 3.877971
27 H 4.221836 6.403831 3.407879 3.877836 2.149313
28 H 3.901049 5.362673 3.891010 3.403374 3.404454
21 22 23 24 25
21 C 0.000000
22 H 2.156717 0.000000
23 C 2.416101 3.876762 0.000000
24 H 3.877572 4.293888 2.159899 0.000000
25 C 1.396881 3.405350 1.397226 3.408018 0.000000
26 H 1.085398 2.479741 3.401383 4.962952 2.156415
27 H 3.401582 4.962375 1.085630 2.484228 2.156986
28 H 2.157016 4.302503 2.157106 4.305631 1.085352
26 27 28
26 H 0.000000
27 H 4.301043 0.000000
28 H 2.486528 2.486754 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 2.699973 0.893267 -0.240593
2 6 0 1.516958 0.578125 -0.197600
3 6 0 1.697800 -0.967942 0.172500
4 8 0 3.830573 0.429423 -0.110700
5 6 0 2.919700 -1.156473 0.215298
6 1 0 3.954914 -1.397142 0.279849
7 6 0 0.216146 1.204681 -0.248841
8 6 0 -0.044164 2.352238 0.522577
9 6 0 -0.806688 0.649426 -1.034637
10 6 0 -1.305243 2.942179 0.487968
11 1 0 0.748275 2.772429 1.132936
12 6 0 -2.068242 1.239790 -1.052463
13 1 0 -0.611313 -0.247627 -1.609670
14 6 0 -2.321058 2.385772 -0.294791
15 1 0 -1.497331 3.833055 1.077362
16 1 0 -2.854750 0.802867 -1.659006
17 1 0 -3.305091 2.843277 -0.312193
18 6 0 0.313283 -1.386019 0.247541
19 6 0 -0.527170 -0.915024 1.268340
20 6 0 -0.208646 -2.254516 -0.725503
21 6 0 -1.861606 -1.312921 1.318909
22 1 0 -0.128070 -0.232324 2.010713
23 6 0 -1.547610 -2.641091 -0.674810
24 1 0 0.442820 -2.618501 -1.513165
25 6 0 -2.378639 -2.170709 0.345177
26 1 0 -2.501308 -0.943758 2.114264
27 1 0 -1.941066 -3.312640 -1.431650
28 1 0 -3.420388 -2.472981 0.382331
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6738377 0.5260569 0.3397012
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1125.9975057634 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1125.9773577306 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.422265944 A.U. after 18 cycles
Convg = 0.3397D-08 -V/T = 2.0055
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 23 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 24 to 29 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 30 to 35 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 36 to 41 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 42 to 47 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 48 to 53 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 7: I= 54 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2009032961D+00 E2= -0.1083927057D+00
alpha-beta T2 = 0.9995606898D+00 E2= -0.5589446368D+00
beta-beta T2 = 0.2009032961D+00 E2= -0.1083927057D+00
E2(B2PLYPD) = -0.7757300482D+00 E(B2PLYPD) = -0.70719799599217D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.26D-03 Max=9.28D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=3.41D-02
LinEq1: Iter= 2 NonCon= 1 RMS=8.98D-04 Max=2.15D-02
LinEq1: Iter= 3 NonCon= 1 RMS=7.05D-04 Max=2.08D-02
LinEq1: Iter= 4 NonCon= 1 RMS=4.52D-04 Max=1.17D-02
LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-04 Max=3.91D-03
LinEq1: Iter= 6 NonCon= 1 RMS=9.50D-05 Max=1.75D-03
LinEq1: Iter= 7 NonCon= 1 RMS=4.37D-05 Max=7.07D-04
LinEq1: Iter= 8 NonCon= 1 RMS=2.09D-05 Max=3.49D-04
LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-05 Max=2.11D-04
LinEq1: Iter= 10 NonCon= 1 RMS=4.11D-06 Max=1.04D-04
LinEq1: Iter= 11 NonCon= 1 RMS=2.31D-06 Max=4.94D-05
LinEq1: Iter= 12 NonCon= 1 RMS=7.84D-07 Max=1.39D-05
LinEq1: Iter= 13 NonCon= 1 RMS=3.53D-07 Max=8.31D-06
LinEq1: Iter= 14 NonCon= 1 RMS=1.49D-07 Max=3.67D-06
LinEq1: Iter= 15 NonCon= 1 RMS=7.78D-08 Max=2.52D-06
LinEq1: Iter= 16 NonCon= 1 RMS=4.50D-08 Max=1.35D-06
LinEq1: Iter= 17 NonCon= 1 RMS=2.01D-08 Max=6.33D-07
LinEq1: Iter= 18 NonCon= 1 RMS=7.77D-09 Max=1.68D-07
LinEq1: Iter= 19 NonCon= 1 RMS=3.74D-09 Max=9.36D-08
LinEq1: Iter= 20 NonCon= 1 RMS=1.47D-09 Max=4.25D-08
LinEq1: Iter= 21 NonCon= 1 RMS=9.27D-10 Max=3.51D-08
LinEq1: Iter= 22 NonCon= 1 RMS=3.63D-10 Max=1.03D-08
LinEq1: Iter= 23 NonCon= 1 RMS=1.29D-10 Max=2.19D-09
LinEq1: Iter= 24 NonCon= 1 RMS=6.41D-11 Max=1.37D-09
LinEq1: Iter= 25 NonCon= 0 RMS=2.07D-11 Max=4.91D-10
Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.80703 -14.89759 -10.67338 -10.66481 -10.65751
Alpha occ. eigenvalues -- -10.64996 -10.64341 -10.63729 -10.63659 -10.63636
Alpha occ. eigenvalues -- -10.63598 -10.63571 -10.63564 -10.63520 -10.63280
Alpha occ. eigenvalues -- -10.63212 -10.63084 -1.28939 -1.02910 -0.98578
Alpha occ. eigenvalues -- -0.97687 -0.91288 -0.87997 -0.86616 -0.86227
Alpha occ. eigenvalues -- -0.85160 -0.74427 -0.72190 -0.70744 -0.70339
Alpha occ. eigenvalues -- -0.66533 -0.64601 -0.60888 -0.59433 -0.56956
Alpha occ. eigenvalues -- -0.56017 -0.55643 -0.54670 -0.52730 -0.51818
Alpha occ. eigenvalues -- -0.51608 -0.50757 -0.49853 -0.49664 -0.45635
Alpha occ. eigenvalues -- -0.43924 -0.42540 -0.41826 -0.41575 -0.40814
Alpha occ. eigenvalues -- -0.38927 -0.35863 -0.32196 -0.29715 -0.29106
Alpha occ. eigenvalues -- -0.28394 -0.26654 -0.23956
Alpha virt. eigenvalues -- 0.01869 0.03142 0.04412 0.06021 0.06076
Alpha virt. eigenvalues -- 0.08746 0.14658 0.15172 0.15535 0.18633
Alpha virt. eigenvalues -- 0.19351 0.20499 0.20736 0.21537 0.22454
Alpha virt. eigenvalues -- 0.23642 0.23939 0.24594 0.24746 0.26873
Alpha virt. eigenvalues -- 0.29575 0.32434 0.33516 0.35576 0.36612
Alpha virt. eigenvalues -- 0.36993 0.37754 0.38585 0.41184 0.41425
Alpha virt. eigenvalues -- 0.43409 0.44445 0.50756 0.52260 0.53448
Alpha virt. eigenvalues -- 0.54166 0.56063 0.57946 0.59015 0.60659
Alpha virt. eigenvalues -- 0.61881 0.62571 0.63441 0.64093 0.64668
Alpha virt. eigenvalues -- 0.65700 0.66439 0.67236 0.67957 0.68648
Alpha virt. eigenvalues -- 0.68804 0.69791 0.70213 0.70467 0.71795
Alpha virt. eigenvalues -- 0.72541 0.73094 0.75211 0.76192 0.77190
Alpha virt. eigenvalues -- 0.78431 0.81486 0.82314 0.83447 0.85257
Alpha virt. eigenvalues -- 0.86309 0.87342 0.88031 0.90023 0.91618
Alpha virt. eigenvalues -- 0.92891 0.93241 0.93725 0.94099 0.94587
Alpha virt. eigenvalues -- 0.94686 0.95202 0.95917 0.96502 0.97037
Alpha virt. eigenvalues -- 0.98393 1.00214 1.00833 1.01596 1.04312
Alpha virt. eigenvalues -- 1.04558 1.05410 1.07045 1.09024 1.09562
Alpha virt. eigenvalues -- 1.11481 1.12809 1.13850 1.17207 1.17459
Alpha virt. eigenvalues -- 1.19308 1.21169 1.21986 1.24069 1.26184
Alpha virt. eigenvalues -- 1.27976 1.28926 1.29904 1.32405 1.33026
Alpha virt. eigenvalues -- 1.35954 1.40241 1.42108 1.44261 1.48505
Alpha virt. eigenvalues -- 1.49171 1.50311 1.52262 1.53459 1.55351
Alpha virt. eigenvalues -- 1.55562 1.56652 1.57988 1.58830 1.59739
Alpha virt. eigenvalues -- 1.60869 1.61902 1.63159 1.64318 1.66047
Alpha virt. eigenvalues -- 1.67582 1.69924 1.70366 1.76364 1.79458
Alpha virt. eigenvalues -- 1.83504 1.87009 1.89351 1.91598 1.92636
Alpha virt. eigenvalues -- 1.93612 1.96335 1.97099 2.00603 2.02081
Alpha virt. eigenvalues -- 2.02965 2.04397 2.05747 2.06787 2.07663
Alpha virt. eigenvalues -- 2.11081 2.11914 2.15316 2.17807 2.18515
Alpha virt. eigenvalues -- 2.18928 2.20019 2.23279 2.24715 2.26048
Alpha virt. eigenvalues -- 2.26820 2.28468 2.28985 2.31891 2.33384
Alpha virt. eigenvalues -- 2.33688 2.37722 2.40231 2.41493 2.41769
Alpha virt. eigenvalues -- 2.42953 2.44054 2.45168 2.47773 2.49968
Alpha virt. eigenvalues -- 2.52451 2.57457 2.64639 2.66232 2.67818
Alpha virt. eigenvalues -- 2.71000 2.71727 2.72922 2.75087 2.76800
Alpha virt. eigenvalues -- 2.79187 2.80310 2.81232 2.84232 2.86324
Alpha virt. eigenvalues -- 2.86629 2.87718 2.89907 2.90939 2.93456
Alpha virt. eigenvalues -- 2.96117 2.96901 3.01550 3.03201 3.09427
Alpha virt. eigenvalues -- 3.22592 3.25266 3.34473 3.44853 3.50482
Alpha virt. eigenvalues -- 3.58386 3.61354 4.15271 4.23831 4.27274
Alpha virt. eigenvalues -- 4.31073 4.33492 4.36881 4.38259 4.42387
Alpha virt. eigenvalues -- 4.47133 4.49440 4.52954 4.55704 4.64260
Alpha virt. eigenvalues -- 4.68025 4.84499 4.92782 5.01651
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.711288 0.545377 0.019255 0.189100 -0.365799 -0.000500
2 C 0.545377 4.934506 0.231844 -0.089139 -0.045043 0.001024
3 C 0.019255 0.231844 5.022403 -0.063796 0.627894 0.014208
4 O 0.189100 -0.089139 -0.063796 8.301104 0.126594 -0.033091
5 C -0.365799 -0.045043 0.627894 0.126594 5.636517 0.344527
6 H -0.000500 0.001024 0.014208 -0.033091 0.344527 0.404527
7 C -0.074083 0.315339 -0.052943 0.002613 0.017558 -0.000225
8 C -0.003643 -0.049396 0.005693 -0.000096 0.000577 0.000003
9 C 0.001929 -0.034891 -0.018259 -0.000013 -0.000875 -0.000004
10 C 0.000243 0.006263 -0.000008 0.000000 0.000005 0.000000
11 H 0.003003 -0.004264 0.000382 -0.000125 0.000155 0.000000
12 C -0.000094 0.003584 0.000377 0.000000 0.000017 0.000000
13 H -0.000238 -0.003035 0.001132 -0.000007 -0.000049 0.000000
14 C 0.000008 0.000681 -0.000002 0.000000 -0.000001 0.000000
15 H -0.000003 -0.000191 0.000001 0.000000 0.000000 0.000000
16 H 0.000000 -0.000179 -0.000004 0.000000 0.000000 0.000000
17 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000
18 C 0.025208 -0.019515 0.263117 0.001034 -0.136377 0.001741
19 C 0.000840 -0.016550 -0.045556 -0.000008 0.002423 0.000018
20 C 0.000276 0.002088 -0.059479 -0.000018 -0.003216 0.000071
21 C -0.000018 -0.000003 0.005030 0.000000 -0.000063 0.000000
22 H -0.000062 0.001899 -0.002826 -0.000017 0.000332 0.000010
23 C 0.000003 0.000147 0.005529 0.000000 0.000070 0.000001
24 H 0.000054 0.000260 -0.003592 -0.000010 0.001636 0.000030
25 C 0.000000 -0.000041 0.000654 0.000000 0.000027 0.000000
26 H 0.000000 -0.000013 -0.000162 0.000000 0.000000 0.000000
27 H 0.000000 0.000001 -0.000195 0.000000 -0.000004 0.000000
28 H 0.000000 0.000001 -0.000004 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 N -0.074083 -0.003643 0.001929 0.000243 0.003003 -0.000094
2 C 0.315339 -0.049396 -0.034891 0.006263 -0.004264 0.003584
3 C -0.052943 0.005693 -0.018259 -0.000008 0.000382 0.000377
4 O 0.002613 -0.000096 -0.000013 0.000000 -0.000125 0.000000
5 C 0.017558 0.000577 -0.000875 0.000005 0.000155 0.000017
6 H -0.000225 0.000003 -0.000004 0.000000 0.000000 0.000000
7 C 4.854236 0.565896 0.539910 -0.034545 -0.038903 -0.029035
8 C 0.565896 4.904573 -0.049888 0.527888 0.369755 -0.037591
9 C 0.539910 -0.049888 4.955327 -0.038332 0.004032 0.546037
10 C -0.034545 0.527888 -0.038332 4.886670 -0.035885 -0.036059
11 H -0.038903 0.369755 0.004032 -0.035885 0.519347 0.000186
12 C -0.029035 -0.037591 0.546037 -0.036059 0.000186 4.862139
13 H -0.042189 0.003793 0.370746 0.000234 -0.000126 -0.031326
14 C -0.028164 -0.045477 -0.043420 0.557687 0.003512 0.552096
15 H 0.002916 -0.033993 0.000550 0.369803 -0.003496 0.003460
16 H 0.002907 0.000632 -0.033678 0.003432 0.000014 0.369554
17 H 0.000365 0.003699 0.003906 -0.037591 -0.000131 -0.037108
18 C -0.034858 -0.001427 -0.008961 -0.000055 -0.000008 -0.000950
19 C -0.015446 -0.003272 -0.012951 0.000217 -0.000150 -0.003950
20 C -0.002604 -0.000121 -0.016300 0.000000 -0.000002 0.000749
21 C -0.003342 0.000191 -0.004667 0.000175 -0.000009 0.000398
22 H 0.000527 0.001376 -0.001499 0.000384 0.000169 0.000047
23 C 0.000288 -0.000010 -0.005034 -0.000001 0.000000 0.000310
24 H 0.000152 0.000001 -0.000222 0.000000 0.000000 -0.000014
25 C 0.000579 0.000028 0.000297 -0.000010 0.000001 0.000118
26 H -0.000036 -0.000010 -0.000094 0.000035 -0.000001 0.000021
27 H -0.000004 0.000000 -0.000021 0.000000 0.000000 0.000017
28 H -0.000001 0.000000 0.000024 0.000000 0.000000 -0.000047
13 14 15 16 17 18
1 N -0.000238 0.000008 -0.000003 0.000000 0.000000 0.025208
2 C -0.003035 0.000681 -0.000191 -0.000179 0.000002 -0.019515
3 C 0.001132 -0.000002 0.000001 -0.000004 0.000000 0.263117
4 O -0.000007 0.000000 0.000000 0.000000 0.000000 0.001034
5 C -0.000049 -0.000001 0.000000 0.000000 0.000000 -0.136377
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001741
7 C -0.042189 -0.028164 0.002916 0.002907 0.000365 -0.034858
8 C 0.003793 -0.045477 -0.033993 0.000632 0.003699 -0.001427
9 C 0.370746 -0.043420 0.000550 -0.033678 0.003906 -0.008961
10 C 0.000234 0.557687 0.369803 0.003432 -0.037591 -0.000055
11 H -0.000126 0.003512 -0.003496 0.000014 -0.000131 -0.000008
12 C -0.031326 0.552096 0.003460 0.369554 -0.037108 -0.000950
13 H 0.515210 0.003503 0.000013 -0.003191 -0.000135 -0.007475
14 C 0.003503 4.855865 -0.036883 -0.037434 0.371126 0.000058
15 H 0.000013 -0.036883 0.535758 -0.000145 -0.003625 -0.000001
16 H -0.003191 -0.037434 -0.000145 0.536462 -0.003564 -0.000036
17 H -0.000135 0.371126 -0.003625 -0.003564 0.538631 0.000001
18 C -0.007475 0.000058 -0.000001 -0.000036 0.000001 4.984246
19 C -0.005563 0.000072 -0.000004 -0.000116 0.000005 0.547826
20 C 0.001118 -0.000003 0.000000 0.000001 0.000000 0.573753
21 C -0.000221 0.000747 0.000000 -0.000124 -0.000017 -0.030140
22 H -0.000028 -0.000071 -0.000001 0.000003 -0.000001 -0.045033
23 C 0.001157 -0.000015 0.000000 0.000499 0.000001 -0.038082
24 H 0.000812 0.000001 0.000000 -0.000002 0.000000 -0.040681
25 C 0.000199 -0.000097 0.000000 0.000744 -0.000005 -0.028709
26 H 0.000000 0.000123 0.000000 -0.000010 0.000002 0.002971
27 H -0.000064 0.000000 0.000000 0.000005 0.000000 0.003061
28 H -0.000007 -0.000004 0.000000 0.000015 0.000000 0.000332
19 20 21 22 23 24
1 N 0.000840 0.000276 -0.000018 -0.000062 0.000003 0.000054
2 C -0.016550 0.002088 -0.000003 0.001899 0.000147 0.000260
3 C -0.045556 -0.059479 0.005030 -0.002826 0.005529 -0.003592
4 O -0.000008 -0.000018 0.000000 -0.000017 0.000000 -0.000010
5 C 0.002423 -0.003216 -0.000063 0.000332 0.000070 0.001636
6 H 0.000018 0.000071 0.000000 0.000010 0.000001 0.000030
7 C -0.015446 -0.002604 -0.003342 0.000527 0.000288 0.000152
8 C -0.003272 -0.000121 0.000191 0.001376 -0.000010 0.000001
9 C -0.012951 -0.016300 -0.004667 -0.001499 -0.005034 -0.000222
10 C 0.000217 0.000000 0.000175 0.000384 -0.000001 0.000000
11 H -0.000150 -0.000002 -0.000009 0.000169 0.000000 0.000000
12 C -0.003950 0.000749 0.000398 0.000047 0.000310 -0.000014
13 H -0.005563 0.001118 -0.000221 -0.000028 0.001157 0.000812
14 C 0.000072 -0.000003 0.000747 -0.000071 -0.000015 0.000001
15 H -0.000004 0.000000 0.000000 -0.000001 0.000000 0.000000
16 H -0.000116 0.000001 -0.000124 0.000003 0.000499 -0.000002
17 H 0.000005 0.000000 -0.000017 -0.000001 0.000001 0.000000
18 C 0.547826 0.573753 -0.030140 -0.045033 -0.038082 -0.040681
19 C 4.933890 -0.043799 0.547437 0.371877 -0.038303 0.004251
20 C -0.043799 4.956537 -0.039826 0.004224 0.531291 0.372276
21 C 0.547437 -0.039826 4.847391 -0.032063 -0.035667 0.000140
22 H 0.371877 0.004224 -0.032063 0.519970 0.000176 -0.000136
23 C -0.038303 0.531291 -0.035667 0.000176 4.875297 -0.035885
24 H 0.004251 0.372276 0.000140 -0.000136 -0.035885 0.525828
25 C -0.044017 -0.046834 0.554432 0.003580 0.559080 0.003617
26 H -0.033980 0.000625 0.370486 -0.003595 0.003477 0.000013
27 H 0.000565 -0.035296 0.003526 0.000013 0.369908 -0.003633
28 H 0.003876 0.003781 -0.036809 -0.000131 -0.037571 -0.000130
25 26 27 28
1 N 0.000000 0.000000 0.000000 0.000000
2 C -0.000041 -0.000013 0.000001 0.000001
3 C 0.000654 -0.000162 -0.000195 -0.000004
4 O 0.000000 0.000000 0.000000 0.000000
5 C 0.000027 0.000000 -0.000004 0.000000
6 H 0.000000 0.000000 0.000000 0.000000
7 C 0.000579 -0.000036 -0.000004 -0.000001
8 C 0.000028 -0.000010 0.000000 0.000000
9 C 0.000297 -0.000094 -0.000021 0.000024
10 C -0.000010 0.000035 0.000000 0.000000
11 H 0.000001 -0.000001 0.000000 0.000000
12 C 0.000118 0.000021 0.000017 -0.000047
13 H 0.000199 0.000000 -0.000064 -0.000007
14 C -0.000097 0.000123 0.000000 -0.000004
15 H 0.000000 0.000000 0.000000 0.000000
16 H 0.000744 -0.000010 0.000005 0.000015
17 H -0.000005 0.000002 0.000000 0.000000
18 C -0.028709 0.002971 0.003061 0.000332
19 C -0.044017 -0.033980 0.000565 0.003876
20 C -0.046834 0.000625 -0.035296 0.003781
21 C 0.554432 0.370486 0.003526 -0.036809
22 H 0.003580 -0.003595 0.000013 -0.000131
23 C 0.559080 0.003477 0.369908 -0.037571
24 H 0.003617 0.000013 -0.003633 -0.000130
25 C 4.858243 -0.036774 -0.036627 0.371919
26 H -0.036774 0.532444 -0.000146 -0.003588
27 H -0.036627 -0.000146 0.536065 -0.003624
28 H 0.371919 -0.003588 -0.003624 0.537404
Mulliken atomic charges:
1
1 N -0.052144
2 C 0.219242
3 C 0.049305
4 O -0.434125
5 C -0.206906
6 H 0.267660
7 C 0.053093
8 C -0.159181
9 C -0.153649
10 C -0.170550
11 H 0.182544
12 C -0.162936
13 H 0.195738
14 C -0.153907
15 H 0.165839
16 H 0.164216
17 H 0.164438
18 C -0.011038
19 C -0.149633
20 C -0.199295
21 C -0.146983
22 H 0.180876
23 C -0.156665
24 H 0.175234
25 C -0.160401
26 H 0.168213
27 H 0.166452
28 H 0.164563
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N -0.052144
2 C 0.219242
3 C 0.049305
4 O -0.434125
5 C 0.060754
7 C 0.053093
8 C 0.023363
9 C 0.042089
10 C -0.004711
12 C 0.001280
14 C 0.010531
18 C -0.011038
19 C 0.031243
20 C -0.024061
21 C 0.021229
23 C 0.009788
25 C 0.004162
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 3314.8609
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -3.5754 Y= -1.1958 Z= 0.4448 Tot= 3.7962
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -96.3869 YY= -94.8456 ZZ= -94.5307
XY= -5.7659 XZ= 1.9233 YZ= 7.2974
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.1325 YY= 0.4088 ZZ= 0.7237
XY= -5.7659 XZ= 1.9233 YZ= 7.2974
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -30.0525 YYY= 16.5680 ZZZ= 1.1626 XYY= -10.0961
XXY= -24.1889 XXZ= 4.5891 XZZ= 1.0447 YZZ= -1.8571
YYZ= 0.2254 XYZ= -0.2405
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -2174.6602 YYYY= -1811.1416 ZZZZ= -414.0587 XXXY= -89.5915
XXXZ= 24.4307 YYYX= -9.5712 YYYZ= 89.6041 ZZZX= -7.3863
ZZZY= 22.6454 XXYY= -624.1804 XXZZ= -431.2754 YYZZ= -371.9328
XXYZ= 2.3453 YYXZ= 6.9638 ZZXY= 11.6703
N-N= 1.125977357731D+03 E-N=-3.895142501233D+03 KE= 7.025373568579D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.235142633 -0.017161583 -0.035992292
2 6 0.041604791 0.030603530 0.009098683
3 6 -0.008697891 -0.070248190 -0.003886076
4 8 0.063256595 -0.042560993 0.007090481
5 6 0.075319693 0.112816441 0.015157259
6 1 0.038034518 -0.006667039 0.005903162
7 6 -0.026071391 -0.007555648 -0.005243323
8 6 0.002291388 0.003070354 -0.004880092
9 6 -0.014816654 -0.003009015 -0.009611199
10 6 0.000049688 -0.002461756 0.000258552
11 1 0.000188811 0.000529472 -0.000351473
12 6 0.000139273 0.002205634 -0.001113793
13 1 -0.008682601 -0.003623280 -0.001973498
14 6 -0.000530201 0.000610010 0.001779063
15 1 0.000038854 -0.000179733 0.000088828
16 1 0.000202254 0.000170300 -0.000106989
17 1 -0.000019868 -0.000116773 0.000115494
18 6 0.054990882 -0.001593675 0.011923057
19 6 0.010331651 0.001966226 0.005085752
20 6 0.006944913 0.002611050 0.007590380
21 6 0.000030251 0.001418569 0.000415369
22 1 0.001008253 -0.000456812 0.000401722
23 6 -0.000156190 -0.000991886 -0.000653294
24 1 0.000280538 0.000294983 -0.000040678
25 6 -0.000385381 0.000087382 -0.000940322
26 1 -0.000206257 0.000262161 -0.000077927
27 1 -0.000083104 -0.000105329 -0.000090457
28 1 0.000079817 0.000085600 0.000053613
-------------------------------------------------------------------
Cartesian Forces: Max 0.235142633 RMS 0.033688758
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.237742510 RMS 0.032055149
Search for a local minimum.
Step number 1 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.00230 0.00568 0.01244 0.01451 0.01497
Eigenvalues --- 0.01733 0.01859 0.01865 0.02031 0.02047
Eigenvalues --- 0.02087 0.02090 0.02107 0.02108 0.02123
Eigenvalues --- 0.02128 0.02131 0.02135 0.02141 0.02141
Eigenvalues --- 0.02146 0.02156 0.02156 0.02159 0.02726
Eigenvalues --- 0.04006 0.06398 0.15997 0.15999 0.15999
Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.21999 0.21999 0.22000
Eigenvalues --- 0.22000 0.23474 0.23475 0.23841 0.24783
Eigenvalues --- 0.24969 0.24984 0.24986 0.24994 0.25000
Eigenvalues --- 0.35323 0.35350 0.35355 0.35358 0.35358
Eigenvalues --- 0.35388 0.35392 0.35406 0.35438 0.35599
Eigenvalues --- 0.37861 0.38481 0.38941 0.41327 0.41503
Eigenvalues --- 0.41847 0.41891 0.45130 0.45267 0.45485
Eigenvalues --- 0.45595 0.46230 0.46258 0.46640 0.46831
Eigenvalues --- 0.88084 0.91124 0.931301000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-2.65477956D-01 EMin= 2.30203629D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.416
Iteration 1 RMS(Cart)= 0.19836019 RMS(Int)= 0.00347385
Iteration 2 RMS(Cart)= 0.00755799 RMS(Int)= 0.00036562
Iteration 3 RMS(Cart)= 0.00003460 RMS(Int)= 0.00036522
Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036522
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.31496 -0.00602 0.00000 -0.00209 -0.00221 2.31276
R2 2.32235 -0.00518 0.00000 -0.00181 -0.00134 2.32101
R3 3.02356 0.15433 0.00000 0.12735 0.12661 3.15017
R4 2.73019 0.02735 0.00000 0.01736 0.01736 2.74755
R5 2.33778 0.10882 0.00000 0.03942 0.03918 2.37696
R6 2.73672 0.02351 0.00000 0.01502 0.01502 2.75174
R7 3.53754 0.03177 0.00000 0.04146 0.04220 3.57974
R8 2.01214 -0.00965 0.00000 -0.00624 -0.00654 2.00560
R9 2.65890 -0.00257 0.00000 -0.00150 -0.00150 2.65740
R10 2.65368 0.00295 0.00000 0.00173 0.00173 2.65542
R11 2.63178 0.00123 0.00000 0.00068 0.00068 2.63246
R12 2.05021 0.00009 0.00000 0.00006 0.00006 2.05027
R13 2.63233 -0.00143 0.00000 -0.00080 -0.00080 2.63154
R14 2.04714 -0.00649 0.00000 -0.00434 -0.00434 2.04280
R15 2.64169 -0.00372 0.00000 -0.00215 -0.00215 2.63953
R16 2.05098 0.00006 0.00000 0.00004 0.00004 2.05102
R17 2.63971 -0.00111 0.00000 -0.00064 -0.00064 2.63907
R18 2.05050 0.00003 0.00000 0.00002 0.00002 2.05052
R19 2.05097 0.00012 0.00000 0.00008 0.00008 2.05105
R20 2.65251 -0.00011 0.00000 -0.00008 -0.00008 2.65244
R21 2.65472 -0.00096 0.00000 -0.00057 -0.00056 2.65415
R22 2.63317 -0.00132 0.00000 -0.00075 -0.00075 2.63241
R23 2.04970 -0.00048 0.00000 -0.00032 -0.00032 2.04938
R24 2.63536 0.00033 0.00000 0.00020 0.00020 2.63556
R25 2.05042 0.00028 0.00000 0.00019 0.00019 2.05061
R26 2.63972 0.00001 0.00000 0.00001 0.00001 2.63973
R27 2.05110 -0.00017 0.00000 -0.00011 -0.00011 2.05099
R28 2.64038 -0.00100 0.00000 -0.00056 -0.00056 2.63982
R29 2.05154 0.00005 0.00000 0.00003 0.00003 2.05158
R30 2.05102 -0.00005 0.00000 -0.00003 -0.00003 2.05098
A1 2.47775 -0.23774 0.00000 -0.19180 -0.19311 2.28464
A2 1.71889 0.02019 0.00000 0.01615 0.01417 1.73305
A3 2.42902 -0.09134 0.00000 -0.07404 -0.07302 2.35600
A4 2.12825 0.07051 0.00000 0.05704 0.05803 2.18628
A5 1.84097 0.05355 0.00000 0.04309 0.04109 1.88206
A6 1.75472 0.08380 0.00000 0.06768 0.06870 1.82341
A7 2.68711 -0.13730 0.00000 -0.11067 -0.10967 2.57743
A8 2.09536 -0.02166 0.00000 -0.01740 -0.01743 2.07793
A9 2.09922 0.02904 0.00000 0.02349 0.02347 2.12269
A10 2.08809 -0.00714 0.00000 -0.00574 -0.00576 2.08233
A11 2.09369 0.00530 0.00000 0.00446 0.00446 2.09815
A12 2.08196 -0.00326 0.00000 -0.00282 -0.00282 2.07913
A13 2.10751 -0.00203 0.00000 -0.00162 -0.00163 2.10588
A14 2.09352 0.00287 0.00000 0.00244 0.00245 2.09596
A15 2.08644 0.00242 0.00000 0.00255 0.00255 2.08899
A16 2.10307 -0.00526 0.00000 -0.00495 -0.00495 2.09812
A17 2.09822 -0.00048 0.00000 -0.00052 -0.00052 2.09770
A18 2.08803 0.00038 0.00000 0.00039 0.00039 2.08842
A19 2.09692 0.00010 0.00000 0.00013 0.00013 2.09705
A20 2.09979 0.00133 0.00000 0.00109 0.00109 2.10088
A21 2.08628 -0.00096 0.00000 -0.00083 -0.00083 2.08545
A22 2.09712 -0.00037 0.00000 -0.00026 -0.00026 2.09686
A23 2.09294 -0.00184 0.00000 -0.00166 -0.00167 2.09127
A24 2.09444 0.00086 0.00000 0.00077 0.00077 2.09521
A25 2.09581 0.00098 0.00000 0.00089 0.00089 2.09670
A26 2.10976 0.00277 0.00000 0.00228 0.00227 2.11202
A27 2.09182 -0.00117 0.00000 -0.00090 -0.00091 2.09091
A28 2.08141 -0.00146 0.00000 -0.00119 -0.00121 2.08020
A29 2.09901 0.00065 0.00000 0.00051 0.00051 2.09952
A30 2.08132 0.00033 0.00000 0.00038 0.00038 2.08170
A31 2.10281 -0.00098 0.00000 -0.00089 -0.00089 2.10192
A32 2.09776 0.00139 0.00000 0.00117 0.00117 2.09893
A33 2.07960 -0.00074 0.00000 -0.00063 -0.00063 2.07897
A34 2.10583 -0.00065 0.00000 -0.00054 -0.00055 2.10528
A35 2.09962 0.00044 0.00000 0.00035 0.00035 2.09998
A36 2.08736 -0.00051 0.00000 -0.00046 -0.00046 2.08690
A37 2.09614 0.00007 0.00000 0.00011 0.00011 2.09625
A38 2.09933 -0.00062 0.00000 -0.00051 -0.00051 2.09882
A39 2.08759 0.00036 0.00000 0.00031 0.00031 2.08790
A40 2.09626 0.00025 0.00000 0.00020 0.00020 2.09646
A41 2.08916 -0.00040 0.00000 -0.00033 -0.00033 2.08882
A42 2.09719 0.00021 0.00000 0.00017 0.00017 2.09736
A43 2.09683 0.00019 0.00000 0.00015 0.00016 2.09698
A44 3.22077 0.01758 0.00000 0.02677 0.02541 3.24618
A45 3.12847 -0.00023 0.00000 -0.00036 -0.00039 3.12808
D1 0.01256 -0.00054 0.00000 0.00183 0.00167 0.01422
D2 3.01840 0.00316 0.00000 0.00175 0.00194 3.02034
D3 -0.02795 -0.01606 0.00000 -0.01969 -0.01922 -0.04717
D4 3.13265 -0.01401 0.00000 -0.01981 -0.02025 3.11240
D5 -3.06509 -0.00321 0.00000 -0.00692 -0.00642 -3.07150
D6 0.09551 -0.00116 0.00000 -0.00704 -0.00744 0.08807
D7 -0.80827 -0.00935 0.00000 -0.01283 -0.01272 -0.82099
D8 2.36814 -0.01710 0.00000 -0.02426 -0.02418 2.34396
D9 2.17493 -0.01156 0.00000 -0.01822 -0.01830 2.15662
D10 -0.93185 -0.01931 0.00000 -0.02965 -0.02976 -0.96162
D11 -1.18493 -0.00174 0.00000 -0.00324 -0.00349 -1.18842
D12 1.93552 0.00551 0.00000 0.00738 0.00714 1.94266
D13 1.99839 -0.00959 0.00000 -0.01345 -0.01321 1.98519
D14 -1.16434 -0.00234 0.00000 -0.00283 -0.00258 -1.16692
D15 -3.12378 -0.00321 0.00000 -0.00439 -0.00426 -3.12804
D16 0.02721 -0.00465 0.00000 -0.00654 -0.00643 0.02078
D17 -0.01678 0.00521 0.00000 0.00755 0.00753 -0.00925
D18 3.13421 0.00378 0.00000 0.00540 0.00535 3.13957
D19 3.11312 0.00304 0.00000 0.00474 0.00486 3.11798
D20 -0.00949 0.00106 0.00000 0.00181 0.00190 -0.00760
D21 0.00619 -0.00438 0.00000 -0.00640 -0.00640 -0.00020
D22 -3.11642 -0.00636 0.00000 -0.00934 -0.00936 -3.12578
D23 0.01773 -0.00246 0.00000 -0.00355 -0.00353 0.01420
D24 -3.13085 -0.00175 0.00000 -0.00256 -0.00257 -3.13342
D25 -3.13340 -0.00101 0.00000 -0.00137 -0.00133 -3.13474
D26 0.00120 -0.00030 0.00000 -0.00039 -0.00037 0.00083
D27 0.00348 0.00081 0.00000 0.00125 0.00128 0.00476
D28 -3.13741 0.00043 0.00000 0.00063 0.00063 -3.13678
D29 3.12591 0.00289 0.00000 0.00429 0.00434 3.13024
D30 -0.01498 0.00251 0.00000 0.00367 0.00369 -0.01129
D31 -0.00804 -0.00103 0.00000 -0.00155 -0.00157 -0.00961
D32 3.13199 0.00067 0.00000 0.00094 0.00092 3.13291
D33 3.14058 -0.00175 0.00000 -0.00254 -0.00254 3.13804
D34 -0.00258 -0.00005 0.00000 -0.00005 -0.00004 -0.00263
D35 -0.00263 0.00192 0.00000 0.00275 0.00274 0.00012
D36 3.14054 0.00021 0.00000 0.00026 0.00025 3.14078
D37 3.13826 0.00230 0.00000 0.00338 0.00339 -3.14153
D38 -0.00176 0.00059 0.00000 0.00088 0.00089 -0.00087
D39 3.12794 0.00336 0.00000 0.00493 0.00494 3.13288
D40 -0.00459 0.00364 0.00000 0.00534 0.00535 0.00076
D41 0.00737 -0.00385 0.00000 -0.00562 -0.00562 0.00174
D42 -3.12516 -0.00357 0.00000 -0.00521 -0.00521 -3.13038
D43 -3.11990 -0.00296 0.00000 -0.00433 -0.00432 -3.12421
D44 0.02204 -0.00397 0.00000 -0.00579 -0.00578 0.01625
D45 0.00090 0.00422 0.00000 0.00616 0.00616 0.00705
D46 -3.14035 0.00322 0.00000 0.00469 0.00469 -3.13566
D47 -0.01371 0.00116 0.00000 0.00171 0.00171 -0.01200
D48 3.13932 0.00099 0.00000 0.00145 0.00145 3.14077
D49 3.11870 0.00089 0.00000 0.00130 0.00131 3.12001
D50 -0.01145 0.00071 0.00000 0.00104 0.00104 -0.01041
D51 -0.00287 -0.00191 0.00000 -0.00279 -0.00279 -0.00565
D52 3.14157 -0.00138 0.00000 -0.00201 -0.00201 3.13957
D53 3.13838 -0.00089 0.00000 -0.00130 -0.00130 3.13708
D54 -0.00037 -0.00036 0.00000 -0.00052 -0.00052 -0.00088
D55 0.01168 0.00118 0.00000 0.00172 0.00172 0.01340
D56 -3.13319 -0.00004 0.00000 -0.00007 -0.00007 -3.13326
D57 -3.14141 0.00135 0.00000 0.00197 0.00198 -3.13943
D58 -0.00309 0.00013 0.00000 0.00019 0.00019 -0.00290
D59 -0.00339 -0.00080 0.00000 -0.00118 -0.00118 -0.00457
D60 3.14148 0.00042 0.00000 0.00061 0.00061 -3.14110
D61 3.13534 -0.00134 0.00000 -0.00196 -0.00196 3.13338
D62 -0.00298 -0.00012 0.00000 -0.00018 -0.00018 -0.00315
Item Value Threshold Converged?
Maximum Force 0.237743 0.000450 NO
RMS Force 0.032055 0.000300 NO
Maximum Displacement 0.742519 0.001800 NO
RMS Displacement 0.202983 0.001200 NO
Predicted change in Energy=-9.931296D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.168070 2.554166 -0.183372
2 6 0 -0.738841 1.408068 -0.176380
3 6 0 0.871591 1.725407 0.114643
4 8 0 -0.592497 3.629347 -0.037618
5 6 0 1.017242 2.974171 0.153573
6 1 0 1.246342 4.008720 0.213742
7 6 0 -1.340405 0.084923 -0.213080
8 6 0 -2.421559 -0.197695 0.640579
9 6 0 -0.850282 -0.924006 -1.059480
10 6 0 -3.005695 -1.462341 0.636924
11 1 0 -2.796382 0.582944 1.294214
12 6 0 -1.433023 -2.188713 -1.048451
13 1 0 -0.010018 -0.717851 -1.707572
14 6 0 -2.510026 -2.462557 -0.202647
15 1 0 -3.844611 -1.668324 1.294027
16 1 0 -1.043851 -2.961844 -1.702841
17 1 0 -2.961758 -3.449441 -0.197759
18 6 0 1.494315 0.411086 0.186574
19 6 0 1.212776 -0.465484 1.246046
20 6 0 2.381593 0.002893 -0.822776
21 6 0 1.809021 -1.723507 1.294575
22 1 0 0.519789 -0.155813 2.020632
23 6 0 2.967391 -1.261866 -0.774308
24 1 0 2.602740 0.683612 -1.638400
25 6 0 2.681397 -2.129953 0.282124
26 1 0 1.583538 -2.391632 2.119636
27 1 0 3.650312 -1.567544 -1.560953
28 1 0 3.138578 -3.113630 0.318378
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.223857 0.000000
3 C 2.221682 1.667000 0.000000
4 O 1.228227 2.230415 2.406600 0.000000
5 C 2.250673 2.376000 1.257833 1.748448 0.000000
6 H 2.846544 3.294926 2.315983 1.894317 1.061319
7 C 2.475428 1.453939 2.773358 3.626719 3.747091
8 C 3.134145 2.465246 3.849645 4.295540 4.703538
9 C 3.600866 2.496168 3.370875 4.673722 4.489425
10 C 4.492447 3.746910 5.046569 5.674840 6.008352
11 H 2.953028 2.660254 4.018785 3.988916 4.643572
12 C 4.828402 3.765532 4.688749 5.964737 5.839866
13 H 3.790826 2.719423 3.172887 4.693203 4.260299
14 C 5.193142 4.256704 5.392128 6.388697 6.490496
15 H 5.213060 4.612167 5.928820 6.357266 6.818432
16 H 5.722813 4.638884 5.379822 6.813258 6.552149
17 H 6.265845 5.342023 6.447573 7.466476 7.564302
18 C 3.437724 2.472386 1.456159 3.842167 2.607316
19 C 4.102432 3.056518 2.489273 4.655581 3.614271
20 C 4.417911 3.482737 2.475058 4.755297 3.412214
21 C 5.417184 4.296751 3.763777 6.016234 4.898671
22 H 3.879495 2.976026 2.701026 4.449832 3.678338
23 C 5.658034 4.606759 3.755850 6.094217 4.754793
24 H 4.453660 3.718669 2.674953 4.631349 3.312345
25 C 6.080794 4.942251 4.262305 6.632507 5.370105
26 H 6.110328 5.010275 4.634315 6.755817 5.742643
27 H 6.488684 5.480508 4.623033 6.879655 5.522665
28 H 7.136027 5.977033 5.347618 7.714622 6.448919
6 7 8 9 10
6 H 0.000000
7 C 4.719070 0.000000
8 C 5.597286 1.406237 0.000000
9 C 5.508967 1.405187 2.426240 0.000000
10 C 6.942003 2.426875 1.393039 2.795245 0.000000
11 H 5.408048 2.154027 1.084956 3.405596 2.158480
12 C 6.868792 2.424014 2.791806 1.392549 2.416899
13 H 5.254556 2.155894 3.405863 1.081002 3.876210
14 C 7.494072 2.803173 2.418358 2.419928 1.396781
15 H 7.701535 3.408268 2.148213 3.880594 1.085354
16 H 7.583340 3.404427 3.876883 2.145732 3.401740
17 H 8.573307 3.888540 3.401246 3.402751 2.155734
18 C 3.606272 2.881274 3.988835 2.971911 4.895164
19 C 4.591870 2.991777 3.694143 3.127603 4.377242
20 C 4.290666 3.772496 5.025129 3.370488 5.770659
21 C 5.860310 3.932217 4.544626 3.640422 4.866437
22 H 4.597397 2.916804 3.249281 3.457500 4.006332
23 C 5.631814 4.548178 5.672315 3.843189 6.140808
24 H 4.040617 4.235369 5.586951 3.852654 6.421584
25 C 6.304551 4.617986 5.468297 3.965724 5.737125
26 H 6.686601 4.486015 4.800185 4.264292 4.911525
27 H 6.326399 5.427215 6.602337 4.573944 7.010289
28 H 7.370168 5.529419 6.286622 4.754361 6.370268
11 12 13 14 15
11 H 0.000000
12 C 3.876714 0.000000
13 H 4.297280 2.150074 0.000000
14 C 3.405535 1.396536 3.399830 0.000000
15 H 2.483342 3.402024 4.961562 2.156839 0.000000
16 H 4.961777 1.085086 2.470697 2.156279 4.301007
17 H 4.302727 2.156419 4.295799 1.085368 2.485404
18 C 4.434691 4.105307 2.669326 4.944094 5.835625
19 C 4.144258 3.903138 3.206676 4.466125 5.198681
20 C 5.624014 4.405152 2.649932 5.512798 6.785237
21 C 5.150676 4.027039 3.651457 4.630555 5.653902
22 H 3.474253 4.167185 3.807372 4.409514 4.675855
23 C 6.395560 4.505313 3.167318 5.636538 7.130679
24 H 6.144988 4.988554 2.965701 6.172531 7.463180
25 C 6.195983 4.324620 3.632718 5.224606 6.620108
26 H 5.358463 4.379223 4.470848 4.706941 5.538014
27 H 7.371326 5.146728 3.760518 6.371484 8.020906
28 H 7.059793 4.860374 4.444985 5.709824 7.197620
16 17 18 19 20
16 H 0.000000
17 H 2.486239 0.000000
18 C 4.624806 5.908295 0.000000
19 C 4.474384 5.330600 1.403609 0.000000
20 C 4.614960 6.392234 1.404518 2.421887 0.000000
21 C 4.319359 5.288312 2.425529 1.393013 2.791321
22 H 4.917624 5.281137 2.152869 1.084487 3.402422
23 C 4.454454 6.346077 2.427347 2.791904 1.394678
24 H 5.156659 7.079632 2.152534 3.401829 1.085138
25 C 4.302279 5.815198 2.806274 2.420011 2.420686
26 H 4.673290 5.210469 3.405865 2.147248 3.876652
27 H 4.898916 7.008516 3.408394 3.877546 2.149610
28 H 4.647696 6.131334 3.891606 3.403228 3.404112
21 22 23 24 25
21 C 0.000000
22 H 2.155677 0.000000
23 C 2.415617 3.876313 0.000000
24 H 3.876409 4.293231 2.159748 0.000000
25 C 1.396887 3.404731 1.396930 3.407454 0.000000
26 H 1.085339 2.477954 3.400931 4.961726 2.156437
27 H 3.401281 4.961946 1.085648 2.484171 2.156857
28 H 2.157110 4.301675 2.156918 4.305246 1.085334
26 27 28
26 H 0.000000
27 H 4.300862 0.000000
28 H 2.486757 2.486794 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -2.315072 -1.614634 -0.212073
2 6 0 -1.262262 -0.990831 -0.195098
3 6 0 -1.858213 0.534881 0.114635
4 8 0 -3.474934 -1.238870 -0.063537
5 6 0 -3.113208 0.458332 0.150307
6 1 0 -4.172024 0.501290 0.209124
7 6 0 0.146075 -1.350022 -0.233907
8 6 0 0.612759 -2.375662 0.607384
9 6 0 1.054693 -0.679327 -1.070050
10 6 0 1.960385 -2.728404 0.601596
11 1 0 -0.091037 -2.890252 1.253138
12 6 0 2.402107 -1.030877 -1.061137
13 1 0 0.705245 0.119962 -1.708476
14 6 0 2.859438 -2.053870 -0.227684
15 1 0 2.309409 -3.526515 1.249049
16 1 0 3.095992 -0.503472 -1.707497
17 1 0 3.910341 -2.325195 -0.224410
18 6 0 -0.673922 1.377869 0.199631
19 6 0 0.236567 1.241033 1.259067
20 6 0 -0.426194 2.336063 -0.796947
21 6 0 1.370132 2.048368 1.320107
22 1 0 0.052105 0.494442 2.023716
23 6 0 0.715840 3.134298 -0.736070
24 1 0 -1.133707 2.444705 -1.612512
25 6 0 1.618766 2.991625 0.320236
26 1 0 2.065994 1.933121 2.145004
27 1 0 0.898161 3.870434 -1.512919
28 1 0 2.506718 3.614025 0.366160
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5675351 0.5465976 0.3198261
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1103.0298627346 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1103.0114936343 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.514225720 A.U. after 18 cycles
Convg = 0.3358D-08 -V/T = 2.0061
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 23 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 24 to 29 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 30 to 35 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 36 to 41 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 42 to 47 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 48 to 53 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 7: I= 54 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1939945486D+00 E2= -0.1062641309D+00
alpha-beta T2 = 0.9693269556D+00 E2= -0.5519870873D+00
beta-beta T2 = 0.1939945486D+00 E2= -0.1062641309D+00
E2(B2PLYPD) = -0.7645153492D+00 E(B2PLYPD) = -0.70727874106935D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.00D-03 Max=7.04D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.12D-03 Max=3.65D-02
LinEq1: Iter= 2 NonCon= 1 RMS=6.50D-04 Max=1.74D-02
LinEq1: Iter= 3 NonCon= 1 RMS=4.41D-04 Max=1.35D-02
LinEq1: Iter= 4 NonCon= 1 RMS=2.81D-04 Max=7.61D-03
LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-04 Max=1.86D-03
LinEq1: Iter= 6 NonCon= 1 RMS=5.39D-05 Max=1.45D-03
LinEq1: Iter= 7 NonCon= 1 RMS=2.61D-05 Max=4.77D-04
LinEq1: Iter= 8 NonCon= 1 RMS=1.22D-05 Max=2.37D-04
LinEq1: Iter= 9 NonCon= 1 RMS=6.26D-06 Max=9.64D-05
LinEq1: Iter= 10 NonCon= 1 RMS=2.20D-06 Max=5.37D-05
LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-06 Max=2.55D-05
LinEq1: Iter= 12 NonCon= 1 RMS=3.86D-07 Max=6.25D-06
LinEq1: Iter= 13 NonCon= 1 RMS=1.88D-07 Max=4.68D-06
LinEq1: Iter= 14 NonCon= 1 RMS=7.78D-08 Max=2.47D-06
LinEq1: Iter= 15 NonCon= 1 RMS=3.84D-08 Max=1.03D-06
LinEq1: Iter= 16 NonCon= 1 RMS=1.89D-08 Max=5.13D-07
LinEq1: Iter= 17 NonCon= 1 RMS=7.68D-09 Max=1.44D-07
LinEq1: Iter= 18 NonCon= 1 RMS=3.03D-09 Max=6.77D-08
LinEq1: Iter= 19 NonCon= 1 RMS=1.48D-09 Max=3.41D-08
LinEq1: Iter= 20 NonCon= 1 RMS=5.88D-10 Max=1.26D-08
LinEq1: Iter= 21 NonCon= 1 RMS=3.47D-10 Max=1.28D-08
LinEq1: Iter= 22 NonCon= 1 RMS=1.33D-10 Max=2.56D-09
LinEq1: Iter= 23 NonCon= 1 RMS=5.05D-11 Max=1.18D-09
LinEq1: Iter= 24 NonCon= 0 RMS=2.57D-11 Max=4.69D-10
Linear equations converged to 1.000D-10 1.000D-09 after 24 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.170814527 0.003749448 -0.023790435
2 6 0.079268954 -0.003374942 0.014137538
3 6 -0.029971079 -0.076759992 -0.008360970
4 8 0.067057269 -0.005146958 0.006475610
5 6 -0.008797657 0.081231948 0.003254529
6 1 0.039578585 -0.001915222 0.006075065
7 6 -0.012047339 -0.003852484 -0.000938548
8 6 0.001274852 0.001651816 -0.002412890
9 6 -0.003314899 0.002259122 0.000357905
10 6 -0.000502375 -0.000865398 0.000297523
11 1 0.000110289 0.000278005 -0.000238410
12 6 0.000332370 -0.000047773 -0.000173048
13 1 0.000300349 -0.000031027 -0.001185182
14 6 -0.000396820 0.000265168 0.000425871
15 1 0.000036817 -0.000122711 0.000087208
16 1 -0.000002156 -0.000045269 -0.000098336
17 1 0.000052253 -0.000058971 -0.000013376
18 6 0.035846219 0.001452412 0.004248460
19 6 0.001767045 0.002602949 -0.000101681
20 6 0.000521338 -0.000053821 0.003495844
21 6 -0.000630164 -0.000415007 -0.000814148
22 1 0.000234207 0.000035378 0.000542463
23 6 -0.000524722 -0.001099807 -0.000992343
24 1 0.000423559 0.000135805 -0.000072690
25 6 0.000234132 0.000222855 -0.000264757
26 1 -0.000053401 0.000043494 0.000035488
27 1 -0.000034032 -0.000198656 -0.000042634
28 1 0.000050931 0.000059638 0.000065944
-------------------------------------------------------------------
Cartesian Forces: Max 0.170814527 RMS 0.026162061
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.162836617 RMS 0.018385844
Search for a local minimum.
Step number 2 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -8.07D-02 DEPred=-9.93D-02 R= 8.13D-01
SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9970D-01
Trust test= 8.13D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00232 0.00568 0.01161 0.01451 0.01524
Eigenvalues --- 0.01648 0.01860 0.01877 0.02032 0.02047
Eigenvalues --- 0.02088 0.02090 0.02107 0.02108 0.02123
Eigenvalues --- 0.02128 0.02131 0.02135 0.02141 0.02141
Eigenvalues --- 0.02146 0.02156 0.02156 0.02159 0.02523
Eigenvalues --- 0.04006 0.06540 0.15998 0.15999 0.15999
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.20906 0.21999 0.21999
Eigenvalues --- 0.22000 0.22001 0.23476 0.23479 0.24435
Eigenvalues --- 0.24893 0.24977 0.24994 0.24999 0.35323
Eigenvalues --- 0.35350 0.35355 0.35358 0.35358 0.35388
Eigenvalues --- 0.35392 0.35406 0.35437 0.35569 0.37682
Eigenvalues --- 0.38410 0.38762 0.41317 0.41504 0.41843
Eigenvalues --- 0.41869 0.45122 0.45266 0.45484 0.45593
Eigenvalues --- 0.46229 0.46254 0.46637 0.46830 0.68965
Eigenvalues --- 0.84176 0.91599 1.113201000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-1.54821817D-01 EMin= 2.32037711D-03
Quartic linear search produced a step of 1.25500.
Maximum step size ( 0.505) exceeded in Quadratic search.
-- Step size scaled by 0.639
Iteration 1 RMS(Cart)= 0.25569310 RMS(Int)= 0.03588081
Iteration 2 RMS(Cart)= 0.05756147 RMS(Int)= 0.01340532
Iteration 3 RMS(Cart)= 0.02698165 RMS(Int)= 0.00417338
Iteration 4 RMS(Cart)= 0.00331064 RMS(Int)= 0.00382629
Iteration 5 RMS(Cart)= 0.00001615 RMS(Int)= 0.00382628
Iteration 6 RMS(Cart)= 0.00000093 RMS(Int)= 0.00382628
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.31276 0.03344 -0.00277 0.04120 0.03853 2.35129
R2 2.32101 0.03500 -0.00168 0.04687 0.05577 2.37679
R3 3.15017 0.02828 0.15890 -0.08317 0.06513 3.21530
R4 2.74755 0.00647 0.02179 -0.00538 0.01641 2.76396
R5 2.37696 0.07903 0.04917 0.05480 0.09884 2.47580
R6 2.75174 0.01397 0.01886 0.01542 0.03427 2.78601
R7 3.57974 0.01132 0.05296 0.02318 0.08687 3.66661
R8 2.00560 0.00236 -0.00821 0.00975 -0.00746 1.99814
R9 2.65740 -0.00216 -0.00188 -0.00303 -0.00491 2.65249
R10 2.65542 -0.00187 0.00218 -0.00616 -0.00398 2.65144
R11 2.63246 0.00075 0.00086 0.00077 0.00163 2.63409
R12 2.05027 0.00002 0.00008 -0.00003 0.00005 2.05032
R13 2.63154 0.00024 -0.00100 0.00141 0.00041 2.63194
R14 2.04280 0.00094 -0.00545 0.00762 0.00217 2.04497
R15 2.63953 -0.00045 -0.00270 0.00170 -0.00101 2.63853
R16 2.05102 0.00005 0.00005 0.00007 0.00012 2.05114
R17 2.63907 0.00036 -0.00080 0.00163 0.00082 2.63989
R18 2.05052 0.00009 0.00002 0.00021 0.00023 2.05075
R19 2.05105 0.00003 0.00010 -0.00002 0.00008 2.05113
R20 2.65244 -0.00158 -0.00009 -0.00336 -0.00345 2.64899
R21 2.65415 -0.00079 -0.00071 -0.00110 -0.00180 2.65235
R22 2.63241 0.00028 -0.00095 0.00144 0.00049 2.63290
R23 2.04938 0.00025 -0.00040 0.00101 0.00061 2.05000
R24 2.63556 0.00050 0.00025 0.00083 0.00108 2.63664
R25 2.05061 0.00023 0.00024 0.00034 0.00058 2.05119
R26 2.63973 -0.00009 0.00001 -0.00014 -0.00012 2.63961
R27 2.05099 0.00001 -0.00014 0.00016 0.00002 2.05102
R28 2.63982 -0.00073 -0.00070 -0.00081 -0.00152 2.63830
R29 2.05158 0.00007 0.00004 0.00012 0.00017 2.05174
R30 2.05098 -0.00003 -0.00004 -0.00003 -0.00008 2.05091
A1 2.28464 -0.16284 -0.24235 -0.29109 -0.53767 1.74697
A2 1.73305 0.01275 0.01778 -0.00872 -0.01049 1.72257
A3 2.35600 -0.02661 -0.09164 0.02488 -0.05703 2.29897
A4 2.18628 0.01393 0.07283 -0.01398 0.06870 2.25498
A5 1.88206 0.02565 0.05157 -0.00288 0.02536 1.90742
A6 1.82341 0.03438 0.08621 0.03721 0.13510 1.95851
A7 2.57743 -0.06000 -0.13764 -0.03430 -0.16030 2.41713
A8 2.07793 -0.00245 -0.02187 0.01481 -0.00709 2.07084
A9 2.12269 0.00213 0.02946 -0.02312 0.00631 2.12901
A10 2.08233 0.00034 -0.00722 0.00811 0.00086 2.08319
A11 2.09815 0.00061 0.00560 -0.00394 0.00167 2.09982
A12 2.07913 -0.00065 -0.00354 0.00138 -0.00216 2.07697
A13 2.10588 0.00004 -0.00204 0.00254 0.00050 2.10638
A14 2.09596 0.00001 0.00307 -0.00339 -0.00032 2.09564
A15 2.08899 0.00043 0.00320 -0.00175 0.00145 2.09044
A16 2.09812 -0.00044 -0.00621 0.00508 -0.00113 2.09699
A17 2.09770 -0.00062 -0.00065 -0.00117 -0.00183 2.09587
A18 2.08842 0.00040 0.00050 0.00075 0.00124 2.08966
A19 2.09705 0.00023 0.00016 0.00042 0.00059 2.09763
A20 2.10088 -0.00003 0.00137 -0.00128 0.00009 2.10097
A21 2.08545 0.00001 -0.00104 0.00101 -0.00003 2.08542
A22 2.09686 0.00002 -0.00033 0.00027 -0.00006 2.09680
A23 2.09127 -0.00031 -0.00209 0.00165 -0.00045 2.09082
A24 2.09521 0.00022 0.00097 -0.00048 0.00049 2.09570
A25 2.09670 0.00009 0.00112 -0.00117 -0.00004 2.09666
A26 2.11202 -0.00188 0.00284 -0.00878 -0.00596 2.10606
A27 2.09091 0.00241 -0.00115 0.00896 0.00779 2.09870
A28 2.08020 -0.00052 -0.00152 -0.00034 -0.00187 2.07833
A29 2.09952 0.00019 0.00064 -0.00019 0.00045 2.09997
A30 2.08170 0.00016 0.00048 0.00026 0.00074 2.08244
A31 2.10192 -0.00035 -0.00112 -0.00009 -0.00122 2.10070
A32 2.09893 0.00093 0.00147 0.00154 0.00301 2.10194
A33 2.07897 -0.00026 -0.00079 0.00010 -0.00069 2.07829
A34 2.10528 -0.00066 -0.00068 -0.00165 -0.00233 2.10295
A35 2.09998 0.00032 0.00044 0.00072 0.00116 2.10114
A36 2.08690 -0.00024 -0.00058 -0.00029 -0.00086 2.08604
A37 2.09625 -0.00008 0.00014 -0.00043 -0.00029 2.09596
A38 2.09882 -0.00055 -0.00064 -0.00110 -0.00174 2.09708
A39 2.08790 0.00043 0.00039 0.00112 0.00150 2.08940
A40 2.09646 0.00012 0.00025 -0.00002 0.00024 2.09670
A41 2.08882 -0.00037 -0.00042 -0.00061 -0.00103 2.08779
A42 2.09736 0.00016 0.00021 0.00021 0.00043 2.09779
A43 2.09698 0.00020 0.00019 0.00041 0.00060 2.09759
A44 3.24618 0.05849 0.03189 0.37234 0.39256 3.63874
A45 3.12808 0.00021 -0.00049 0.00128 0.00081 3.12889
D1 0.01422 0.00201 0.00209 0.01233 0.01395 0.02817
D2 3.02034 0.00496 0.00244 0.02882 0.03113 3.05147
D3 -0.04717 0.00027 -0.02412 0.04593 0.02368 -0.02349
D4 3.11240 0.00058 -0.02541 0.04543 0.01921 3.13161
D5 -3.07150 0.00202 -0.00805 0.02758 0.02034 -3.05116
D6 0.08807 0.00232 -0.00934 0.02708 0.01587 0.10394
D7 -0.82099 -0.00174 -0.01597 0.01229 -0.00288 -0.82387
D8 2.34396 -0.00313 -0.03034 0.02230 -0.00728 2.33667
D9 2.15662 0.00055 -0.02297 0.03371 0.00998 2.16660
D10 -0.96162 -0.00083 -0.03735 0.04372 0.00557 -0.95604
D11 -1.18842 0.00080 -0.00437 0.01166 0.00628 -1.18214
D12 1.94266 0.00100 0.00896 -0.00559 0.00236 1.94502
D13 1.98519 -0.00196 -0.01657 0.00907 -0.00650 1.97869
D14 -1.16692 -0.00176 -0.00324 -0.00818 -0.01041 -1.17733
D15 -3.12804 -0.00046 -0.00534 0.00384 -0.00131 -3.12935
D16 0.02078 -0.00069 -0.00807 0.00599 -0.00193 0.01885
D17 -0.00925 0.00092 0.00945 -0.00637 0.00305 -0.00620
D18 3.13957 0.00069 0.00672 -0.00422 0.00243 -3.14118
D19 3.11798 0.00053 0.00610 -0.00480 0.00146 3.11944
D20 -0.00760 0.00041 0.00238 -0.00047 0.00204 -0.00556
D21 -0.00020 -0.00082 -0.00803 0.00516 -0.00287 -0.00307
D22 -3.12578 -0.00094 -0.01175 0.00949 -0.00229 -3.12807
D23 0.01420 -0.00044 -0.00443 0.00294 -0.00147 0.01273
D24 -3.13342 -0.00035 -0.00322 0.00195 -0.00128 -3.13470
D25 -3.13474 -0.00021 -0.00167 0.00076 -0.00086 -3.13559
D26 0.00083 -0.00011 -0.00046 -0.00023 -0.00066 0.00017
D27 0.00476 0.00024 0.00160 -0.00055 0.00109 0.00585
D28 -3.13678 0.00013 0.00080 -0.00017 0.00063 -3.13615
D29 3.13024 0.00037 0.00544 -0.00497 0.00054 3.13078
D30 -0.01129 0.00026 0.00464 -0.00459 0.00008 -0.01121
D31 -0.00961 -0.00015 -0.00197 0.00168 -0.00032 -0.00992
D32 3.13291 0.00009 0.00116 -0.00096 0.00018 3.13309
D33 3.13804 -0.00024 -0.00319 0.00266 -0.00051 3.13753
D34 -0.00263 0.00000 -0.00006 0.00002 -0.00002 -0.00265
D35 0.00012 0.00026 0.00344 -0.00290 0.00053 0.00064
D36 3.14078 0.00002 0.00031 -0.00026 0.00003 3.14082
D37 -3.14153 0.00037 0.00425 -0.00328 0.00099 -3.14054
D38 -0.00087 0.00013 0.00112 -0.00064 0.00050 -0.00037
D39 3.13288 -0.00079 0.00620 -0.01461 -0.00838 3.12450
D40 0.00076 -0.00038 0.00671 -0.01226 -0.00552 -0.00476
D41 0.00174 -0.00101 -0.00706 0.00248 -0.00457 -0.00283
D42 -3.13038 -0.00059 -0.00654 0.00483 -0.00171 -3.13208
D43 -3.12421 0.00094 -0.00542 0.01441 0.00902 -3.11519
D44 0.01625 0.00030 -0.00726 0.01233 0.00510 0.02135
D45 0.00705 0.00112 0.00773 -0.00258 0.00514 0.01220
D46 -3.13566 0.00049 0.00589 -0.00466 0.00122 -3.13445
D47 -0.01200 0.00040 0.00215 -0.00009 0.00207 -0.00993
D48 3.14077 0.00032 0.00182 -0.00016 0.00166 -3.14076
D49 3.12001 -0.00002 0.00164 -0.00247 -0.00082 3.11919
D50 -0.01041 -0.00010 0.00131 -0.00254 -0.00122 -0.01163
D51 -0.00565 -0.00063 -0.00350 0.00030 -0.00320 -0.00886
D52 3.13957 -0.00049 -0.00252 -0.00007 -0.00259 3.13697
D53 3.13708 0.00002 -0.00163 0.00240 0.00078 3.13786
D54 -0.00088 0.00016 -0.00065 0.00204 0.00139 0.00050
D55 0.01340 0.00011 0.00215 -0.00222 -0.00007 0.01333
D56 -3.13326 -0.00004 -0.00009 -0.00015 -0.00025 -3.13350
D57 -3.13943 0.00018 0.00248 -0.00215 0.00034 -3.13910
D58 -0.00290 0.00004 0.00024 -0.00008 0.00016 -0.00274
D59 -0.00457 0.00000 -0.00148 0.00211 0.00063 -0.00394
D60 -3.14110 0.00015 0.00076 0.00005 0.00080 -3.14030
D61 3.13338 -0.00013 -0.00246 0.00248 0.00002 3.13339
D62 -0.00315 0.00001 -0.00022 0.00042 0.00019 -0.00296
Item Value Threshold Converged?
Maximum Force 0.162837 0.000450 NO
RMS Force 0.018386 0.000300 NO
Maximum Displacement 1.009943 0.001800 NO
RMS Displacement 0.291463 0.001200 NO
Predicted change in Energy=-9.760461D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.281982 2.481325 -0.215776
2 6 0 -0.856858 1.312105 -0.197199
3 6 0 0.785727 1.640341 0.101398
4 8 0 -0.207216 3.109532 -0.036479
5 6 0 0.963655 2.936866 0.163258
6 1 0 1.581202 3.784933 0.295350
7 6 0 -1.548219 0.024115 -0.245816
8 6 0 -2.655860 -0.177211 0.592516
9 6 0 -1.123193 -1.016254 -1.085829
10 6 0 -3.331432 -1.396436 0.584983
11 1 0 -2.979800 0.631327 1.239442
12 6 0 -1.795440 -2.236029 -1.080935
13 1 0 -0.262381 -0.872649 -1.725696
14 6 0 -2.899369 -2.430888 -0.247327
15 1 0 -4.190736 -1.539666 1.232451
16 1 0 -1.455473 -3.035903 -1.730782
17 1 0 -3.420743 -3.382880 -0.247264
18 6 0 1.591740 0.409561 0.196611
19 6 0 1.416607 -0.478823 1.266705
20 6 0 2.535293 0.103755 -0.796457
21 6 0 2.167914 -1.649956 1.338773
22 1 0 0.682077 -0.250639 2.031698
23 6 0 3.277831 -1.075433 -0.726679
24 1 0 2.675644 0.794964 -1.621516
25 6 0 3.094826 -1.957351 0.340046
26 1 0 2.021217 -2.328993 2.172666
27 1 0 4.001559 -1.302445 -1.503536
28 1 0 3.673017 -2.874133 0.395425
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.244248 0.000000
3 C 2.254612 1.701466 0.000000
4 O 1.257742 1.917970 1.778614 0.000000
5 C 2.322514 2.466586 1.310139 1.200269 0.000000
6 H 3.187235 3.507367 2.295577 1.940288 1.057369
7 C 2.471774 1.462622 2.860079 3.370744 3.867942
8 C 3.099789 2.465385 3.922910 4.146586 4.794020
9 C 3.607668 2.506362 3.480084 4.354568 4.641370
10 C 4.458530 3.751202 5.138761 5.518214 6.115810
11 H 2.902196 2.652222 4.061090 3.931501 4.693029
12 C 4.823439 3.775073 4.804849 5.673479 5.993285
13 H 3.816882 2.731823 3.279012 4.325999 4.425350
14 C 5.171729 4.264313 5.502404 6.163473 6.626034
15 H 5.169776 4.614243 6.013062 6.252492 6.910156
16 H 5.724085 4.649236 5.499738 6.495782 6.716662
17 H 6.242130 5.349663 6.561151 7.247248 7.702640
18 C 3.566589 2.639187 1.474294 3.252756 2.604396
19 C 4.271137 3.243313 2.499361 4.148660 3.617968
20 C 4.534493 3.650467 2.495640 4.139277 3.378997
21 C 5.602312 4.503583 3.777247 5.494114 4.885797
22 H 4.046269 3.127055 2.704183 4.044619 3.705475
23 C 5.805467 4.803784 3.777793 5.489614 4.716561
24 H 4.525785 3.843785 2.693489 4.022493 3.271708
25 C 6.258373 5.156916 4.281621 6.059584 5.341021
26 H 6.305152 5.211254 4.644588 6.278836 5.734582
27 H 6.625032 5.669797 4.645145 6.271490 5.475292
28 H 7.321647 6.196415 5.366877 7.144718 6.415782
6 7 8 9 10
6 H 0.000000
7 C 4.922387 0.000000
8 C 5.808579 1.403638 0.000000
9 C 5.680916 1.403081 2.422788 0.000000
10 C 7.145939 2.426528 1.393902 2.795080 0.000000
11 H 5.624881 2.150377 1.084981 3.401235 2.159580
12 C 7.039024 2.422146 2.789174 1.392763 2.416500
13 H 5.401527 2.155832 3.403892 1.082150 3.877198
14 C 7.681566 2.802257 2.417373 2.420553 1.396249
15 H 7.908526 3.407870 2.149801 3.880490 1.085418
16 H 7.736305 3.402563 3.874372 2.146010 3.401447
17 H 8.757364 3.887668 3.400969 3.403358 2.155591
18 C 3.376833 3.194316 4.306176 3.323923 5.258334
19 C 4.376099 3.366135 4.138900 3.503404 4.883711
20 C 3.956438 4.121240 5.381102 3.837015 6.211072
21 C 5.565158 4.372995 5.098498 4.136625 5.556553
22 H 4.484325 3.199497 3.635720 3.682953 4.417475
23 C 5.248452 4.973027 6.144572 4.416051 6.745803
24 H 3.716463 4.508634 5.854230 4.242480 6.764306
25 C 5.938593 5.082058 6.025200 4.550876 6.455339
26 H 6.410774 4.911928 5.385359 4.714699 5.660498
27 H 5.914012 5.843086 7.069711 5.149706 7.625188
28 H 6.980607 6.006025 6.882363 5.352519 7.161133
11 12 13 14 15
11 H 0.000000
12 C 3.874092 0.000000
13 H 4.293990 2.150532 0.000000
14 C 3.405013 1.396972 3.401086 0.000000
15 H 2.485885 3.402076 4.962612 2.156768 0.000000
16 H 4.959272 1.085208 2.470458 2.156737 4.301295
17 H 4.303322 2.156823 4.296774 1.085412 2.485937
18 C 4.694216 4.483777 2.962616 5.332475 6.189465
19 C 4.534487 4.349303 3.453776 4.972977 5.706913
20 C 5.902497 4.930595 3.105452 6.021753 7.215038
21 C 5.631437 4.680454 3.987670 5.366836 6.360496
22 H 3.849010 4.446161 3.923889 4.772232 5.103400
23 C 6.777655 5.216374 3.684054 6.342305 7.735192
24 H 6.340025 5.428603 3.379908 6.585992 7.793767
25 C 6.664176 5.100152 4.088363 6.041491 7.351888
26 H 5.885964 5.016117 4.746891 5.484424 6.332092
27 H 7.746146 5.886881 4.291301 7.104523 8.640347
28 H 7.567073 5.700073 4.898208 6.618598 8.019976
16 17 18 19 20
16 H 0.000000
17 H 2.486665 0.000000
18 C 4.987141 6.301160 0.000000
19 C 4.875699 5.841712 1.401784 0.000000
20 C 5.163007 6.923338 1.403564 2.418159 0.000000
21 C 4.946914 6.062312 2.424483 1.393273 2.787414
22 H 5.146170 5.642493 2.151951 1.084811 3.399774
23 C 5.220712 7.101059 2.429109 2.791716 1.395248
24 H 5.635034 7.517239 2.151504 3.398460 1.085445
25 C 5.114374 6.695498 2.807510 2.420984 2.419272
26 H 5.274846 6.048277 3.404250 2.146962 3.872754
27 H 5.730246 7.810057 3.410086 3.877443 2.151115
28 H 5.554127 7.140959 3.892799 3.404119 3.403354
21 22 23 24 25
21 C 0.000000
22 H 2.155445 0.000000
23 C 2.414142 3.876450 0.000000
24 H 3.872820 4.291103 2.159107 0.000000
25 C 1.396822 3.405276 1.396128 3.405683 0.000000
26 H 1.085352 2.476433 3.399514 4.958144 2.156212
27 H 3.400255 4.962170 1.085736 2.484169 2.156354
28 H 2.157278 4.301841 2.156528 4.304076 1.085293
26 27 28
26 H 0.000000
27 H 4.300001 0.000000
28 H 2.486807 2.486804 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -0.852220 2.699909 -0.196759
2 6 0 -0.631897 1.475406 -0.182582
3 6 0 1.049433 1.519515 0.074651
4 8 0 0.317844 3.136161 -0.046595
5 6 0 1.446825 2.766887 0.125700
6 1 0 2.202720 3.497576 0.238601
7 6 0 -1.533300 0.323847 -0.208047
8 6 0 -2.638059 0.314691 0.657761
9 6 0 -1.312295 -0.774385 -1.052843
10 6 0 -3.511196 -0.771759 0.672642
11 1 0 -2.803681 1.167108 1.308252
12 6 0 -2.181944 -1.861932 -1.025617
13 1 0 -0.455623 -0.779929 -1.714003
14 6 0 -3.282062 -1.865353 -0.164653
15 1 0 -4.366131 -0.766096 1.341362
16 1 0 -1.999131 -2.708543 -1.679458
17 1 0 -3.957643 -2.714709 -0.147239
18 6 0 1.636388 0.169583 0.156562
19 6 0 1.339066 -0.675134 1.235010
20 6 0 2.489409 -0.293191 -0.857435
21 6 0 1.881708 -1.956998 1.294802
22 1 0 0.673133 -0.324617 2.016346
23 6 0 3.021984 -1.581502 -0.799680
24 1 0 2.724953 0.363353 -1.689095
25 6 0 2.717925 -2.418511 0.275558
26 1 0 1.642199 -2.600460 2.135386
27 1 0 3.677183 -1.929036 -1.592622
28 1 0 3.132891 -3.420283 0.321567
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6100851 0.4615259 0.2996068
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1093.5187128332 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1093.5023478863 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.463192517 A.U. after 16 cycles
Convg = 0.4249D-08 -V/T = 2.0050
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1817921137D+00 E2= -0.1032023646D+00
alpha-beta T2 = 0.9142516234D+00 E2= -0.5392908665D+00
beta-beta T2 = 0.1817921137D+00 E2= -0.1032023646D+00
E2(B2PLYPD) = -0.7456955957D+00 E(B2PLYPD) = -0.70720888811253D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.51D-03 Max=3.32D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=6.06D-04 Max=1.46D-02
LinEq1: Iter= 2 NonCon= 1 RMS=3.34D-04 Max=1.36D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.04D-04 Max=8.04D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.09D-04 Max=3.04D-03
LinEq1: Iter= 5 NonCon= 1 RMS=4.28D-05 Max=9.50D-04
LinEq1: Iter= 6 NonCon= 1 RMS=1.73D-05 Max=3.47D-04
LinEq1: Iter= 7 NonCon= 1 RMS=8.45D-06 Max=2.10D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.64D-06 Max=1.17D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.30D-06 Max=6.29D-05
LinEq1: Iter= 10 NonCon= 1 RMS=7.57D-07 Max=2.01D-05
LinEq1: Iter= 11 NonCon= 1 RMS=4.34D-07 Max=1.21D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.40D-07 Max=5.57D-06
LinEq1: Iter= 13 NonCon= 1 RMS=7.78D-08 Max=2.57D-06
LinEq1: Iter= 14 NonCon= 1 RMS=2.31D-08 Max=3.69D-07
LinEq1: Iter= 15 NonCon= 1 RMS=8.73D-09 Max=2.19D-07
LinEq1: Iter= 16 NonCon= 1 RMS=4.01D-09 Max=1.22D-07
LinEq1: Iter= 17 NonCon= 1 RMS=1.78D-09 Max=5.31D-08
LinEq1: Iter= 18 NonCon= 1 RMS=9.13D-10 Max=3.31D-08
LinEq1: Iter= 19 NonCon= 1 RMS=3.70D-10 Max=1.21D-08
LinEq1: Iter= 20 NonCon= 1 RMS=1.48D-10 Max=4.03D-09
LinEq1: Iter= 21 NonCon= 1 RMS=6.86D-11 Max=1.31D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.60D-11 Max=6.44D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.065273489 0.008362515 -0.010441110
2 6 0.112928493 -0.097807505 0.019167386
3 6 0.026454357 -0.203357829 -0.001709963
4 8 -0.193271333 0.368033402 -0.023862459
5 6 0.088184888 -0.088290626 0.011196974
6 1 0.017619375 0.007408788 0.003314925
7 6 -0.003597204 0.002309916 0.000429537
8 6 -0.001153025 0.000276505 -0.001152475
9 6 0.001446931 0.001500174 0.001841538
10 6 -0.000592652 0.000206908 0.000542994
11 1 -0.000231521 -0.000099698 0.000416617
12 6 0.000027301 -0.000801891 -0.000132210
13 1 0.001584256 0.000947621 -0.000715833
14 6 -0.000122912 0.000101172 -0.000317124
15 1 0.000033428 -0.000172532 0.000109256
16 1 -0.000130001 -0.000168394 -0.000015529
17 1 0.000051602 -0.000042954 -0.000042413
18 6 0.014195839 0.007457707 0.001070507
19 6 0.000398840 -0.001393189 -0.001889562
20 6 0.000648521 -0.002260966 0.002715817
21 6 -0.001161049 -0.002059538 0.000378497
22 1 -0.000100975 0.000545227 0.000502093
23 6 0.001135488 0.000025779 -0.001238443
24 1 0.000011439 0.000058730 -0.000635176
25 6 0.000357103 0.000362897 0.000343248
26 1 0.000293362 -0.000553343 0.000193457
27 1 0.000180739 -0.000468994 -0.000120623
28 1 0.000082199 -0.000119881 0.000050074
-------------------------------------------------------------------
Cartesian Forces: Max 0.368033402 RMS 0.055522490
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.911340147 RMS 0.109221553
Search for a local minimum.
Step number 3 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 3 2
DE= 6.99D-02 DEPred=-9.76D-02 R=-7.16D-01
Trust test=-7.16D-01 RLast= 7.26D-01 DXMaxT set to 2.52D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00235 0.00568 0.01049 0.01451 0.01514
Eigenvalues --- 0.01549 0.01859 0.01864 0.02031 0.02047
Eigenvalues --- 0.02087 0.02090 0.02106 0.02108 0.02123
Eigenvalues --- 0.02128 0.02131 0.02135 0.02141 0.02141
Eigenvalues --- 0.02146 0.02156 0.02156 0.02159 0.02768
Eigenvalues --- 0.04002 0.07550 0.15998 0.15999 0.15999
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16004 0.16864 0.21999 0.22000
Eigenvalues --- 0.22000 0.22000 0.23476 0.23480 0.24470
Eigenvalues --- 0.24921 0.24994 0.24997 0.35323 0.35350
Eigenvalues --- 0.35355 0.35358 0.35358 0.35388 0.35392
Eigenvalues --- 0.35406 0.35415 0.35451 0.36289 0.38188
Eigenvalues --- 0.38458 0.41003 0.41501 0.41824 0.41837
Eigenvalues --- 0.43036 0.45176 0.45285 0.45493 0.45619
Eigenvalues --- 0.46230 0.46270 0.46655 0.46841 0.80014
Eigenvalues --- 0.88446 0.90731 3.111871000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-2.86884408D-01 EMin= 2.34857681D-03
Quartic linear search produced a step of -0.50408.
Maximum step size ( 0.252) exceeded in Quadratic search.
-- Step size scaled by 0.320
Iteration 1 RMS(Cart)= 0.07089466 RMS(Int)= 0.00721943
Iteration 2 RMS(Cart)= 0.01725942 RMS(Int)= 0.00028045
Iteration 3 RMS(Cart)= 0.00032488 RMS(Int)= 0.00013403
Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00013403
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.35129 0.44444 -0.01942 0.05475 0.03528 2.38657
R2 2.37679 0.20897 -0.02811 0.04260 0.01469 2.39148
R3 3.21530 -0.10279 -0.03283 0.00438 -0.02870 3.18660
R4 2.76396 -0.00234 -0.00827 0.00677 -0.00150 2.76246
R5 2.47580 -0.15885 -0.04982 0.02231 -0.02760 2.44821
R6 2.78601 0.00753 -0.01727 0.01578 -0.00150 2.78451
R7 3.66661 0.19648 -0.04379 0.11908 0.07554 3.74215
R8 1.99814 -0.14817 0.00376 -0.03215 -0.02855 1.96959
R9 2.65249 0.00076 0.00248 -0.00194 0.00054 2.65303
R10 2.65144 -0.00140 0.00201 -0.00183 0.00018 2.65162
R11 2.63409 0.00030 -0.00082 0.00072 -0.00010 2.63399
R12 2.05032 0.00024 -0.00002 0.00006 0.00004 2.05036
R13 2.63194 0.00083 -0.00020 0.00027 0.00007 2.63201
R14 2.04497 0.00181 -0.00109 0.00113 0.00003 2.04500
R15 2.63853 0.00075 0.00051 -0.00032 0.00019 2.63871
R16 2.05114 0.00006 -0.00006 0.00006 0.00000 2.05114
R17 2.63989 0.00053 -0.00042 0.00042 0.00000 2.63989
R18 2.05075 0.00009 -0.00012 0.00011 0.00000 2.05074
R19 2.05113 0.00001 -0.00004 0.00004 0.00000 2.05113
R20 2.64899 0.00148 0.00174 -0.00120 0.00054 2.64953
R21 2.65235 0.00125 0.00091 -0.00057 0.00034 2.65269
R22 2.63290 0.00170 -0.00025 0.00044 0.00019 2.63309
R23 2.05000 0.00054 -0.00031 0.00034 0.00003 2.05003
R24 2.63664 0.00112 -0.00054 0.00061 0.00006 2.63670
R25 2.05119 0.00052 -0.00029 0.00034 0.00004 2.05124
R26 2.63961 0.00010 0.00006 -0.00003 0.00003 2.63964
R27 2.05102 0.00046 -0.00001 0.00009 0.00007 2.05109
R28 2.63830 0.00026 0.00076 -0.00059 0.00018 2.63848
R29 2.05174 0.00031 -0.00008 0.00012 0.00004 2.05178
R30 2.05091 0.00015 0.00004 -0.00001 0.00003 2.05094
A1 1.74697 0.91134 0.27103 -0.05466 0.21603 1.96300
A2 1.72257 0.47995 0.00529 0.08276 0.08743 1.80999
A3 2.29897 -0.24264 0.02875 -0.07096 -0.04187 2.25709
A4 2.25498 -0.23790 -0.03463 -0.01126 -0.04559 2.20939
A5 1.90742 -0.23230 -0.01278 -0.04849 -0.06191 1.84551
A6 1.95851 0.13359 -0.06810 0.09461 0.02683 1.98534
A7 2.41713 0.09871 0.08081 -0.04605 0.03508 2.45221
A8 2.07084 0.00408 0.00358 -0.00276 0.00082 2.07165
A9 2.12901 -0.00537 -0.00318 0.00238 -0.00080 2.12820
A10 2.08319 0.00129 -0.00043 0.00043 0.00000 2.08319
A11 2.09982 -0.00069 -0.00084 0.00072 -0.00012 2.09970
A12 2.07697 0.00073 0.00109 -0.00089 0.00020 2.07717
A13 2.10638 -0.00004 -0.00025 0.00017 -0.00008 2.10630
A14 2.09564 -0.00040 0.00016 -0.00017 0.00000 2.09564
A15 2.09044 -0.00061 -0.00073 0.00062 -0.00011 2.09033
A16 2.09699 0.00102 0.00057 -0.00046 0.00011 2.09710
A17 2.09587 -0.00033 0.00092 -0.00087 0.00005 2.09592
A18 2.08966 0.00028 -0.00063 0.00062 -0.00001 2.08966
A19 2.09763 0.00004 -0.00029 0.00025 -0.00004 2.09759
A20 2.10097 -0.00032 -0.00004 0.00002 -0.00003 2.10094
A21 2.08542 0.00036 0.00001 0.00003 0.00005 2.08547
A22 2.09680 -0.00003 0.00003 -0.00005 -0.00002 2.09677
A23 2.09082 0.00045 0.00023 -0.00013 0.00010 2.09092
A24 2.09570 -0.00015 -0.00025 0.00020 -0.00005 2.09566
A25 2.09666 -0.00030 0.00002 -0.00007 -0.00005 2.09661
A26 2.10606 -0.00045 0.00300 -0.00260 0.00041 2.10647
A27 2.09870 0.00330 -0.00393 0.00403 0.00011 2.09881
A28 2.07833 -0.00286 0.00094 -0.00145 -0.00050 2.07783
A29 2.09997 0.00176 -0.00023 0.00058 0.00035 2.10033
A30 2.08244 -0.00113 -0.00037 0.00011 -0.00026 2.08218
A31 2.10070 -0.00063 0.00061 -0.00070 -0.00009 2.10061
A32 2.10194 0.00182 -0.00152 0.00174 0.00022 2.10216
A33 2.07829 -0.00068 0.00035 -0.00045 -0.00010 2.07819
A34 2.10295 -0.00114 0.00118 -0.00130 -0.00012 2.10283
A35 2.10114 -0.00048 -0.00058 0.00042 -0.00017 2.10097
A36 2.08604 0.00072 0.00044 -0.00023 0.00021 2.08624
A37 2.09596 -0.00024 0.00015 -0.00018 -0.00004 2.09592
A38 2.09708 -0.00028 0.00088 -0.00085 0.00003 2.09711
A39 2.08940 0.00053 -0.00076 0.00081 0.00005 2.08945
A40 2.09670 -0.00026 -0.00012 0.00004 -0.00008 2.09662
A41 2.08779 0.00005 0.00052 -0.00045 0.00007 2.08786
A42 2.09779 -0.00006 -0.00022 0.00018 -0.00004 2.09776
A43 2.09759 0.00001 -0.00030 0.00027 -0.00003 2.09756
A44 3.63874 -0.19378 -0.19788 0.11558 -0.08266 3.55608
A45 3.12889 0.00030 -0.00041 0.00062 0.00021 3.12910
D1 0.02817 0.00949 -0.00703 0.00891 0.00179 0.02996
D2 3.05147 0.00118 -0.01569 0.01608 0.00046 3.05193
D3 -0.02349 -0.00510 -0.01194 0.01084 -0.00160 -0.02510
D4 3.13161 -0.00602 -0.00968 0.00749 -0.00203 3.12958
D5 -3.05116 0.00545 -0.01025 0.01012 -0.00029 -3.05145
D6 0.10394 0.00454 -0.00800 0.00678 -0.00071 0.10322
D7 -0.82387 -0.01333 0.00145 -0.00502 -0.00366 -0.82753
D8 2.33667 -0.01330 0.00367 -0.00805 -0.00447 2.33220
D9 2.16660 0.01675 -0.00503 0.00749 0.00255 2.16916
D10 -0.95604 0.01678 -0.00281 0.00446 0.00175 -0.95429
D11 -1.18214 0.00047 -0.00316 0.00265 -0.00030 -1.18244
D12 1.94502 -0.00034 -0.00119 0.00118 0.00021 1.94523
D13 1.97869 0.00288 0.00328 -0.00279 0.00026 1.97895
D14 -1.17733 0.00207 0.00525 -0.00426 0.00077 -1.17656
D15 -3.12935 -0.00001 0.00066 -0.00094 -0.00029 -3.12964
D16 0.01885 -0.00008 0.00097 -0.00144 -0.00047 0.01838
D17 -0.00620 -0.00012 -0.00154 0.00203 0.00049 -0.00571
D18 -3.14118 -0.00019 -0.00123 0.00153 0.00030 -3.14088
D19 3.11944 0.00012 -0.00074 0.00116 0.00042 3.11986
D20 -0.00556 0.00008 -0.00103 0.00121 0.00018 -0.00538
D21 -0.00307 0.00013 0.00144 -0.00185 -0.00041 -0.00348
D22 -3.12807 0.00009 0.00116 -0.00180 -0.00064 -3.12871
D23 0.01273 -0.00002 0.00074 -0.00099 -0.00025 0.01247
D24 -3.13470 -0.00007 0.00064 -0.00085 -0.00021 -3.13490
D25 -3.13559 0.00006 0.00043 -0.00049 -0.00006 -3.13566
D26 0.00017 0.00001 0.00033 -0.00035 -0.00002 0.00016
D27 0.00585 -0.00001 -0.00055 0.00064 0.00009 0.00594
D28 -3.13615 -0.00006 -0.00032 0.00034 0.00002 -3.13612
D29 3.13078 0.00001 -0.00027 0.00060 0.00032 3.13111
D30 -0.01121 -0.00003 -0.00004 0.00030 0.00026 -0.01095
D31 -0.00992 0.00014 0.00016 -0.00023 -0.00007 -0.00999
D32 3.13309 0.00000 -0.00009 0.00015 0.00006 3.13315
D33 3.13753 0.00018 0.00026 -0.00038 -0.00012 3.13741
D34 -0.00265 0.00004 0.00001 0.00001 0.00001 -0.00263
D35 0.00064 -0.00012 -0.00027 0.00042 0.00015 0.00079
D36 3.14082 0.00001 -0.00002 0.00003 0.00002 3.14084
D37 -3.14054 -0.00008 -0.00050 0.00072 0.00022 -3.14033
D38 -0.00037 0.00006 -0.00025 0.00034 0.00008 -0.00029
D39 3.12450 -0.00082 0.00423 -0.00412 0.00010 3.12460
D40 -0.00476 -0.00069 0.00278 -0.00261 0.00016 -0.00459
D41 -0.00283 -0.00007 0.00230 -0.00271 -0.00041 -0.00324
D42 -3.13208 0.00006 0.00086 -0.00121 -0.00035 -3.13243
D43 -3.11519 0.00053 -0.00455 0.00438 -0.00018 -3.11537
D44 0.02135 0.00039 -0.00257 0.00226 -0.00031 0.02104
D45 0.01220 -0.00024 -0.00259 0.00293 0.00033 0.01253
D46 -3.13445 -0.00039 -0.00061 0.00081 0.00020 -3.13425
D47 -0.00993 0.00041 -0.00104 0.00130 0.00026 -0.00968
D48 -3.14076 0.00007 -0.00084 0.00096 0.00012 -3.14063
D49 3.11919 0.00027 0.00041 -0.00022 0.00019 3.11938
D50 -0.01163 -0.00007 0.00062 -0.00056 0.00006 -0.01157
D51 -0.00886 0.00023 0.00161 -0.00172 -0.00010 -0.00896
D52 3.13697 0.00000 0.00131 -0.00144 -0.00013 3.13684
D53 3.13786 0.00038 -0.00039 0.00043 0.00003 3.13789
D54 0.00050 0.00014 -0.00070 0.00071 0.00000 0.00051
D55 0.01333 -0.00041 0.00004 -0.00005 -0.00002 0.01331
D56 -3.13350 -0.00021 0.00012 -0.00020 -0.00007 -3.13358
D57 -3.13910 -0.00006 -0.00017 0.00029 0.00012 -3.13898
D58 -0.00274 0.00014 -0.00008 0.00014 0.00006 -0.00268
D59 -0.00394 0.00008 -0.00032 0.00025 -0.00006 -0.00400
D60 -3.14030 -0.00013 -0.00041 0.00040 0.00000 -3.14030
D61 3.13339 0.00031 -0.00001 -0.00002 -0.00003 3.13336
D62 -0.00296 0.00011 -0.00010 0.00012 0.00002 -0.00294
Item Value Threshold Converged?
Maximum Force 0.911340 0.000450 NO
RMS Force 0.109222 0.000300 NO
Maximum Displacement 0.561742 0.001800 NO
RMS Displacement 0.076958 0.001200 NO
Predicted change in Energy=-1.617765D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.327174 2.508258 -0.223591
2 6 0 -0.836581 1.344859 -0.195713
3 6 0 0.801914 1.609252 0.102549
4 8 0 -0.450748 3.406793 -0.062221
5 6 0 0.945710 2.895528 0.159367
6 1 0 1.461473 3.793513 0.277336
7 6 0 -1.516430 0.051526 -0.240833
8 6 0 -2.622084 -0.158517 0.598461
9 6 0 -1.082667 -0.986182 -1.079830
10 6 0 -3.286444 -1.383837 0.593068
11 1 0 -2.953135 0.647930 1.244431
12 6 0 -1.743902 -2.211991 -1.072749
13 1 0 -0.223792 -0.835507 -1.720703
14 6 0 -2.845438 -2.415590 -0.238067
15 1 0 -4.144046 -1.533982 1.241226
16 1 0 -1.397269 -3.009690 -1.721745
17 1 0 -3.358178 -3.372256 -0.236307
18 6 0 1.595482 0.371214 0.195934
19 6 0 1.411137 -0.518133 1.264052
20 6 0 2.537556 0.058465 -0.796632
21 6 0 2.151202 -1.696623 1.334422
22 1 0 0.678047 -0.284621 2.028842
23 6 0 3.268853 -1.127868 -0.728619
24 1 0 2.685478 0.750065 -1.620069
25 6 0 3.076278 -2.010468 0.335977
26 1 0 1.997282 -2.376155 2.166658
27 1 0 3.991331 -1.360049 -1.505141
28 1 0 3.645752 -2.932794 0.389925
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.262916 0.000000
3 C 2.334009 1.686277 0.000000
4 O 1.265515 2.101965 2.197150 0.000000
5 C 2.337228 2.388977 1.295535 1.503525 0.000000
6 H 3.111167 3.391272 2.288354 1.980263 1.042260
7 C 2.464072 1.461829 2.814097 3.524968 3.782941
8 C 3.076403 2.465538 3.885190 4.226421 4.716900
9 C 3.606112 2.505189 3.418470 4.553359 4.551658
10 C 4.433292 3.750972 5.090566 5.605418 6.034251
11 H 2.873963 2.653211 4.040845 3.947228 4.629260
12 C 4.814092 3.774071 4.739662 5.853559 5.902446
13 H 3.826168 2.730403 3.217634 4.560612 4.338551
14 C 5.152632 4.263600 5.442293 6.298064 6.537486
15 H 5.140055 4.614309 5.969843 6.304814 6.833490
16 H 5.718141 4.648145 5.431306 6.694862 6.625687
17 H 6.221382 5.348951 6.498970 7.378276 7.613483
18 C 3.644843 2.648830 1.473502 3.669938 2.606857
19 C 4.344016 3.264029 2.499201 4.542099 3.618015
20 C 4.611507 3.660698 2.495179 4.547595 3.390698
21 C 5.675169 4.529765 3.777155 5.896237 4.890994
22 H 4.110297 3.146100 2.704200 4.390132 3.698638
23 C 5.882171 4.822132 3.777361 5.902768 4.730035
24 H 4.598127 3.845448 2.693219 4.395567 3.285757
25 C 6.334225 5.181832 4.281307 6.476511 5.351571
26 H 6.373602 5.239993 4.644666 6.663576 5.738089
27 H 6.700199 5.686814 4.644759 6.673594 5.491478
28 H 7.396719 6.223552 5.366580 7.561489 6.427498
6 7 8 9 10
6 H 0.000000
7 C 4.810288 0.000000
8 C 5.691845 1.403924 0.000000
9 C 5.582117 1.403177 2.423117 0.000000
10 C 7.031881 2.426645 1.393848 2.795238 0.000000
11 H 5.506245 2.150774 1.085002 3.401641 2.159501
12 C 6.939974 2.422259 2.789427 1.392800 2.416655
13 H 5.316024 2.155866 3.404209 1.082167 3.877375
14 C 7.574172 2.802308 2.417445 2.420566 1.396347
15 H 7.793146 3.408035 2.149749 3.880649 1.085419
16 H 7.645411 3.402697 3.874624 2.146070 3.401579
17 H 8.651076 3.887716 3.400998 3.403357 2.155648
18 C 3.425889 3.158633 4.269720 3.262296 5.202991
19 C 4.423396 3.340634 4.103560 3.454259 4.823580
20 C 4.032610 4.091914 5.349322 3.778557 6.158772
21 C 5.633360 4.357635 5.068695 4.097713 5.496857
22 H 4.506961 3.174925 3.598994 3.640899 4.357397
23 C 5.338404 4.952559 6.115875 4.367969 6.692107
24 H 3.789578 4.477308 5.823883 4.183937 6.716797
25 C 6.024718 5.067297 5.997495 4.511152 6.398671
26 H 6.474676 4.902634 5.358703 4.685915 5.601663
27 H 6.011372 5.824641 7.043158 5.105498 7.574236
28 H 7.072974 5.996011 6.857541 5.320472 7.106045
11 12 13 14 15
11 H 0.000000
12 C 3.874367 0.000000
13 H 4.294405 2.150647 0.000000
14 C 3.405077 1.396972 3.401161 0.000000
15 H 2.485763 3.402187 4.962790 2.156832 0.000000
16 H 4.959547 1.085207 2.470652 2.156722 4.301360
17 H 4.303317 2.156789 4.296848 1.085410 2.485950
18 C 4.676092 4.408400 2.905070 5.260837 6.137148
19 C 4.517406 4.275987 3.417965 4.896441 5.647347
20 C 5.887367 4.854079 3.046003 5.950594 7.164674
21 C 5.617765 4.607810 3.964329 5.287348 6.298038
22 H 3.830200 4.381833 3.895623 4.700516 5.043195
23 C 6.764579 5.140181 3.642565 6.267650 7.680905
24 H 6.325326 5.356561 3.314819 6.520916 7.748954
25 C 6.651781 5.025859 4.062134 5.963252 7.292434
26 H 5.873859 4.951481 4.734801 5.407050 6.267503
27 H 7.734192 5.814263 4.253101 7.032855 8.588198
28 H 7.556261 5.630927 4.881264 6.541975 7.960047
16 17 18 19 20
16 H 0.000000
17 H 2.486593 0.000000
18 C 4.905565 6.224078 0.000000
19 C 4.796873 5.757035 1.402069 0.000000
20 C 5.074668 6.844230 1.403746 2.418202 0.000000
21 C 4.863738 5.968936 2.425063 1.393373 2.787650
22 H 5.079355 5.563767 2.152059 1.084828 3.399821
23 C 5.128377 7.014071 2.429448 2.791707 1.395280
24 H 5.551120 7.445409 2.151624 3.398592 1.085468
25 C 5.024470 6.601833 2.807985 2.420968 2.419403
26 H 5.200387 5.953772 3.404884 2.147210 3.873030
27 H 5.639614 7.724907 3.410428 3.877455 2.151192
28 H 5.467827 7.045589 3.893291 3.404144 3.403476
21 22 23 24 25
21 C 0.000000
22 H 2.155495 0.000000
23 C 2.414284 3.876460 0.000000
24 H 3.873080 4.291259 2.159084 0.000000
25 C 1.396838 3.405269 1.396222 3.405787 0.000000
26 H 1.085391 2.476670 3.399669 4.958445 2.156236
27 H 3.400364 4.962201 1.085757 2.484158 2.156405
28 H 2.157284 4.301878 2.156607 4.304144 1.085309
26 27 28
26 H 0.000000
27 H 4.300095 0.000000
28 H 2.486782 2.486811 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.170578 2.613360 -0.191980
2 6 0 -0.755672 1.420658 -0.175484
3 6 0 0.902475 1.578084 0.087756
4 8 0 -0.234698 3.453093 -0.048788
5 6 0 1.130234 2.852270 0.142419
6 1 0 1.705324 3.714831 0.249955
7 6 0 -1.518448 0.174013 -0.206958
8 6 0 -2.617181 0.034015 0.655705
9 6 0 -1.170637 -0.887755 -1.055827
10 6 0 -3.359263 -1.145843 0.663667
11 1 0 -2.881579 0.858783 1.309219
12 6 0 -1.909366 -2.068330 -1.035462
13 1 0 -0.317709 -0.791489 -1.714866
14 6 0 -3.003674 -2.202153 -0.177492
15 1 0 -4.210732 -1.241678 1.329962
16 1 0 -1.628923 -2.885368 -1.692329
17 1 0 -3.576980 -3.123722 -0.165435
18 6 0 1.616232 0.291200 0.163189
19 6 0 1.397683 -0.586649 1.234364
20 6 0 2.514722 -0.079616 -0.849586
21 6 0 2.061416 -1.810606 1.287978
22 1 0 0.697709 -0.307914 2.014874
23 6 0 3.169151 -1.310829 -0.798145
24 1 0 2.689386 0.602733 -1.675499
25 6 0 2.942752 -2.181406 0.269690
26 1 0 1.881736 -2.480543 2.122827
27 1 0 3.858372 -1.587525 -1.590156
28 1 0 3.452484 -3.138686 0.310734
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5828560 0.4708828 0.2965198
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1083.1810466058 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1083.1646337435 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.599059513 A.U. after 16 cycles
Convg = 0.4312D-08 -V/T = 2.0066
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1855679867D+00 E2= -0.1038527359D+00
alpha-beta T2 = 0.9356673466D+00 E2= -0.5442056463D+00
beta-beta T2 = 0.1855679867D+00 E2= -0.1038527359D+00
E2(B2PLYPD) = -0.7519111180D+00 E(B2PLYPD) = -0.70735097063110D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.68D-03 Max=4.94D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.71D-04 Max=2.34D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=1.55D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.52D-04 Max=8.28D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.41D-04 Max=3.60D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.21D-05 Max=1.32D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.23D-05 Max=4.65D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.73D-06 Max=1.63D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.83D-06 Max=6.96D-05
LinEq1: Iter= 9 NonCon= 1 RMS=2.25D-06 Max=6.57D-05
LinEq1: Iter= 10 NonCon= 1 RMS=7.33D-07 Max=2.21D-05
LinEq1: Iter= 11 NonCon= 1 RMS=4.45D-07 Max=1.30D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.63D-07 Max=4.77D-06
LinEq1: Iter= 13 NonCon= 1 RMS=7.86D-08 Max=1.59D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.45D-08 Max=7.53D-07
LinEq1: Iter= 15 NonCon= 1 RMS=1.50D-08 Max=3.77D-07
LinEq1: Iter= 16 NonCon= 1 RMS=5.79D-09 Max=1.07D-07
LinEq1: Iter= 17 NonCon= 1 RMS=2.35D-09 Max=6.41D-08
LinEq1: Iter= 18 NonCon= 1 RMS=1.10D-09 Max=3.10D-08
LinEq1: Iter= 19 NonCon= 1 RMS=5.48D-10 Max=1.40D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.05D-10 Max=4.98D-09
LinEq1: Iter= 21 NonCon= 1 RMS=9.70D-11 Max=1.89D-09
LinEq1: Iter= 22 NonCon= 0 RMS=3.18D-11 Max=7.00D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.068047760 -0.021583064 -0.012483048
2 6 0.089461442 -0.016898307 0.017567538
3 6 -0.048382440 -0.086722723 -0.012309689
4 8 0.067040221 0.077565453 0.014142795
5 6 -0.082330680 0.023944478 -0.014867712
6 1 0.032734309 0.011994068 0.006143056
7 6 -0.003546349 0.000621901 0.000807992
8 6 -0.000893855 0.000318901 -0.000860911
9 6 0.001118903 0.001642051 0.002179480
10 6 -0.000363247 0.000119339 0.000192932
11 1 0.000040922 -0.000021101 -0.000030293
12 6 -0.000100065 -0.000996984 -0.000125747
13 1 0.001372435 0.000730138 -0.000895517
14 6 -0.000097480 0.000054879 -0.000341355
15 1 0.000051888 -0.000126005 0.000081770
16 1 -0.000153530 -0.000150808 -0.000063632
17 1 0.000082634 -0.000059507 -0.000062930
18 6 0.014222089 0.009453059 0.001047805
19 6 -0.001889242 0.000883273 -0.000710207
20 6 -0.000259472 0.000248638 0.001036572
21 6 -0.000717317 -0.001409250 -0.000213876
22 1 0.000042093 0.000208407 0.000384990
23 6 0.000235538 -0.000170308 -0.000702682
24 1 0.000204239 -0.000120356 -0.000274862
25 6 0.000230477 0.000598437 0.000271627
26 1 0.000074312 -0.000071153 0.000025372
27 1 -0.000129712 -0.000069257 0.000010782
28 1 -0.000000355 0.000015802 0.000049750
-------------------------------------------------------------------
Cartesian Forces: Max 0.089461442 RMS 0.022816795
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.089873082 RMS 0.014410383
Search for a local minimum.
Step number 4 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 2 4
DE= -7.22D-02 DEPred=-1.62D-01 R= 4.46D-01
Trust test= 4.46D-01 RLast= 5.56D-01 DXMaxT set to 2.52D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00235 0.00568 0.01081 0.01451 0.01498
Eigenvalues --- 0.01551 0.01843 0.01861 0.02029 0.02048
Eigenvalues --- 0.02086 0.02090 0.02104 0.02108 0.02123
Eigenvalues --- 0.02128 0.02131 0.02135 0.02141 0.02141
Eigenvalues --- 0.02146 0.02156 0.02156 0.02159 0.02624
Eigenvalues --- 0.04056 0.07750 0.15999 0.15999 0.15999
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16004 0.19273 0.21999 0.22000
Eigenvalues --- 0.22000 0.22000 0.23476 0.23487 0.24876
Eigenvalues --- 0.24978 0.24997 0.28254 0.35323 0.35350
Eigenvalues --- 0.35355 0.35358 0.35358 0.35388 0.35392
Eigenvalues --- 0.35406 0.35431 0.35473 0.37204 0.38380
Eigenvalues --- 0.39475 0.41424 0.41516 0.41834 0.41882
Eigenvalues --- 0.45131 0.45270 0.45487 0.45600 0.46229
Eigenvalues --- 0.46256 0.46642 0.46830 0.59284 0.61072
Eigenvalues --- 0.83754 0.95859 1.690391000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-6.71037591D-02 EMin= 2.35352252D-03
Quartic linear search produced a step of 0.15910.
Maximum step size ( 0.252) exceeded in Quadratic search.
-- Step size scaled by 0.392
Iteration 1 RMS(Cart)= 0.16736538 RMS(Int)= 0.00579874
Iteration 2 RMS(Cart)= 0.01358648 RMS(Int)= 0.00049378
Iteration 3 RMS(Cart)= 0.00030767 RMS(Int)= 0.00037084
Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00037084
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.38657 0.05515 0.01174 0.02676 0.03872 2.42529
R2 2.39148 0.08987 0.01121 0.04214 0.05262 2.44410
R3 3.18660 -0.07737 0.00580 -0.05471 -0.04805 3.13855
R4 2.76246 -0.00075 0.00237 0.00673 0.00910 2.77156
R5 2.44821 0.03479 0.01134 0.02422 0.03575 2.48395
R6 2.78451 -0.00152 0.00521 0.00452 0.00974 2.79425
R7 3.74215 -0.01620 0.02584 -0.02023 0.00474 3.74690
R8 1.96959 0.03801 -0.00573 0.01957 0.01452 1.98410
R9 2.65303 0.00006 -0.00070 -0.00047 -0.00116 2.65187
R10 2.65162 -0.00127 -0.00060 -0.00009 -0.00069 2.65093
R11 2.63399 0.00036 0.00024 0.00053 0.00077 2.63476
R12 2.05036 -0.00005 0.00001 -0.00001 0.00000 2.05036
R13 2.63201 0.00094 0.00008 0.00032 0.00039 2.63240
R14 2.04500 0.00172 0.00035 -0.00052 -0.00017 2.04483
R15 2.63871 0.00065 -0.00013 -0.00043 -0.00056 2.63815
R16 2.05114 0.00003 0.00002 0.00004 0.00006 2.05120
R17 2.63989 0.00021 0.00013 -0.00013 0.00000 2.63989
R18 2.05074 0.00010 0.00004 0.00009 0.00013 2.05087
R19 2.05113 0.00001 0.00001 0.00005 0.00006 2.05119
R20 2.64953 -0.00028 -0.00046 -0.00010 -0.00057 2.64896
R21 2.65269 -0.00040 -0.00023 -0.00049 -0.00072 2.65197
R22 2.63309 0.00064 0.00011 0.00016 0.00026 2.63336
R23 2.05003 0.00029 0.00010 0.00010 0.00020 2.05023
R24 2.63670 0.00010 0.00018 0.00014 0.00032 2.63702
R25 2.05124 0.00016 0.00010 0.00022 0.00032 2.05156
R26 2.63964 0.00019 -0.00001 0.00017 0.00015 2.63979
R27 2.05109 0.00005 0.00002 0.00000 0.00002 2.05111
R28 2.63848 0.00029 -0.00021 0.00001 -0.00020 2.63828
R29 2.05178 -0.00008 0.00003 -0.00006 -0.00003 2.05176
R30 2.05094 -0.00001 -0.00001 -0.00002 -0.00003 2.05091
A1 1.96300 0.03615 -0.05117 -0.02346 -0.07349 1.88951
A2 1.80999 0.01470 0.01224 -0.00102 0.01335 1.82334
A3 2.25709 -0.00936 -0.01574 -0.03112 -0.04793 2.20917
A4 2.20939 -0.00519 0.00368 0.03181 0.03444 2.24384
A5 1.84551 -0.03002 -0.00581 -0.05693 -0.06062 1.78490
A6 1.98534 0.03345 0.02576 0.08678 0.11147 2.09682
A7 2.45221 -0.00342 -0.01992 -0.02981 -0.05081 2.40141
A8 2.07165 0.00340 -0.00100 -0.00402 -0.00503 2.06662
A9 2.12820 -0.00444 0.00088 0.00583 0.00669 2.13489
A10 2.08319 0.00104 0.00014 -0.00168 -0.00155 2.08163
A11 2.09970 -0.00059 0.00025 0.00135 0.00159 2.10129
A12 2.07717 0.00027 -0.00031 -0.00092 -0.00123 2.07594
A13 2.10630 0.00032 0.00007 -0.00042 -0.00035 2.10595
A14 2.09564 -0.00017 -0.00005 0.00099 0.00094 2.09658
A15 2.09033 -0.00042 0.00021 0.00056 0.00078 2.09110
A16 2.09710 0.00060 -0.00016 -0.00151 -0.00168 2.09543
A17 2.09592 -0.00012 -0.00028 -0.00026 -0.00055 2.09538
A18 2.08966 0.00015 0.00020 0.00032 0.00052 2.09018
A19 2.09759 -0.00002 0.00009 -0.00006 0.00003 2.09762
A20 2.10094 -0.00041 0.00001 0.00002 0.00003 2.10097
A21 2.08547 0.00039 0.00000 0.00015 0.00015 2.08562
A22 2.09677 0.00002 -0.00001 -0.00017 -0.00018 2.09659
A23 2.09092 0.00025 -0.00006 -0.00041 -0.00046 2.09046
A24 2.09566 -0.00001 0.00007 0.00035 0.00042 2.09607
A25 2.09661 -0.00024 -0.00002 0.00006 0.00004 2.09665
A26 2.10647 -0.00254 -0.00088 -0.00161 -0.00250 2.10397
A27 2.09881 0.00188 0.00126 0.00143 0.00268 2.10149
A28 2.07783 0.00065 -0.00038 0.00024 -0.00014 2.07769
A29 2.10033 -0.00025 0.00013 -0.00006 0.00007 2.10039
A30 2.08218 0.00014 0.00008 0.00031 0.00039 2.08257
A31 2.10061 0.00011 -0.00021 -0.00025 -0.00046 2.10015
A32 2.10216 -0.00016 0.00051 0.00016 0.00067 2.10283
A33 2.07819 0.00041 -0.00013 0.00039 0.00026 2.07845
A34 2.10283 -0.00025 -0.00039 -0.00055 -0.00094 2.10189
A35 2.10097 -0.00038 0.00016 -0.00035 -0.00020 2.10077
A36 2.08624 0.00028 -0.00010 0.00020 0.00009 2.08634
A37 2.09592 0.00011 -0.00005 0.00016 0.00011 2.09603
A38 2.09711 -0.00023 -0.00027 -0.00045 -0.00073 2.09638
A39 2.08945 0.00015 0.00025 0.00026 0.00051 2.08996
A40 2.09662 0.00008 0.00003 0.00019 0.00022 2.09683
A41 2.08786 0.00038 -0.00015 0.00045 0.00030 2.08816
A42 2.09776 -0.00023 0.00006 -0.00029 -0.00022 2.09753
A43 2.09756 -0.00015 0.00009 -0.00017 -0.00008 2.09748
A44 3.55608 0.06836 0.04930 0.20068 0.25108 3.80716
A45 3.12910 -0.00012 0.00016 -0.00146 -0.00129 3.12781
D1 0.02996 -0.00187 0.00250 -0.00945 -0.00688 0.02308
D2 3.05193 -0.00050 0.00503 -0.00940 -0.00444 3.04748
D3 -0.02510 0.00080 0.00351 -0.01886 -0.01517 -0.04026
D4 3.12958 0.00062 0.00273 -0.02069 -0.01800 3.11158
D5 -3.05145 -0.00008 0.00319 -0.01322 -0.01003 -3.06148
D6 0.10322 -0.00026 0.00241 -0.01505 -0.01285 0.09037
D7 -0.82753 0.00022 -0.00104 -0.00449 -0.00552 -0.83305
D8 2.33220 0.00016 -0.00187 -0.01230 -0.01417 2.31803
D9 2.16916 0.00297 0.00199 -0.00791 -0.00592 2.16324
D10 -0.95429 0.00291 0.00116 -0.01572 -0.01457 -0.96886
D11 -1.18244 0.00154 0.00095 0.00162 0.00248 -1.17996
D12 1.94523 0.00068 0.00041 0.00724 0.00757 1.95280
D13 1.97895 0.00135 -0.00099 -0.00155 -0.00246 1.97650
D14 -1.17656 0.00049 -0.00153 0.00408 0.00263 -1.17393
D15 -3.12964 -0.00010 -0.00025 -0.00325 -0.00347 -3.13311
D16 0.01838 -0.00006 -0.00038 -0.00457 -0.00492 0.01345
D17 -0.00571 -0.00011 0.00056 0.00444 0.00500 -0.00071
D18 -3.14088 -0.00007 0.00044 0.00312 0.00354 -3.13733
D19 3.11986 0.00019 0.00030 0.00425 0.00457 3.12443
D20 -0.00538 0.00005 0.00035 0.00119 0.00157 -0.00381
D21 -0.00348 0.00012 -0.00052 -0.00360 -0.00412 -0.00759
D22 -3.12871 -0.00003 -0.00047 -0.00665 -0.00712 -3.13583
D23 0.01247 0.00000 -0.00027 -0.00229 -0.00256 0.00991
D24 -3.13490 -0.00002 -0.00024 -0.00171 -0.00194 -3.13685
D25 -3.13566 -0.00004 -0.00015 -0.00095 -0.00108 -3.13674
D26 0.00016 -0.00007 -0.00011 -0.00036 -0.00046 -0.00031
D27 0.00594 -0.00002 0.00019 0.00061 0.00080 0.00674
D28 -3.13612 -0.00010 0.00010 -0.00013 -0.00003 -3.13615
D29 3.13111 0.00011 0.00014 0.00369 0.00384 3.13495
D30 -0.01095 0.00003 0.00005 0.00295 0.00301 -0.00795
D31 -0.00999 0.00010 -0.00006 -0.00073 -0.00079 -0.01079
D32 3.13315 0.00001 0.00004 0.00069 0.00072 3.13387
D33 3.13741 0.00012 -0.00010 -0.00131 -0.00141 3.13599
D34 -0.00263 0.00003 0.00000 0.00010 0.00010 -0.00253
D35 0.00079 -0.00009 0.00011 0.00158 0.00169 0.00248
D36 3.14084 0.00000 0.00001 0.00017 0.00017 3.14101
D37 -3.14033 0.00000 0.00019 0.00233 0.00252 -3.13780
D38 -0.00029 0.00008 0.00009 0.00091 0.00101 0.00072
D39 3.12460 -0.00083 -0.00132 0.00260 0.00128 3.12588
D40 -0.00459 -0.00071 -0.00085 0.00265 0.00180 -0.00280
D41 -0.00324 0.00000 -0.00079 -0.00296 -0.00376 -0.00699
D42 -3.13243 0.00013 -0.00033 -0.00292 -0.00324 -3.13567
D43 -3.11537 0.00070 0.00141 -0.00299 -0.00158 -3.11695
D44 0.02104 0.00056 0.00076 -0.00355 -0.00279 0.01825
D45 0.01253 -0.00017 0.00087 0.00253 0.00340 0.01594
D46 -3.13425 -0.00031 0.00023 0.00197 0.00220 -3.13205
D47 -0.00968 0.00025 0.00037 0.00175 0.00212 -0.00756
D48 -3.14063 0.00003 0.00028 0.00075 0.00103 -3.13960
D49 3.11938 0.00012 -0.00010 0.00171 0.00161 3.12099
D50 -0.01157 -0.00010 -0.00019 0.00070 0.00052 -0.01106
D51 -0.00896 0.00009 -0.00053 -0.00087 -0.00140 -0.01036
D52 3.13684 -0.00001 -0.00043 -0.00084 -0.00128 3.13556
D53 3.13789 0.00023 0.00013 -0.00030 -0.00018 3.13772
D54 0.00051 0.00013 0.00022 -0.00028 -0.00006 0.00045
D55 0.01331 -0.00033 -0.00001 -0.00005 -0.00006 0.01325
D56 -3.13358 -0.00013 -0.00005 -0.00053 -0.00058 -3.13415
D57 -3.13898 -0.00011 0.00007 0.00096 0.00103 -3.13795
D58 -0.00268 0.00009 0.00004 0.00048 0.00052 -0.00216
D59 -0.00400 0.00016 0.00009 -0.00039 -0.00030 -0.00430
D60 -3.14030 -0.00004 0.00013 0.00009 0.00021 -3.14009
D61 3.13336 0.00026 0.00000 -0.00042 -0.00042 3.13294
D62 -0.00294 0.00006 0.00003 0.00006 0.00009 -0.00284
Item Value Threshold Converged?
Maximum Force 0.089873 0.000450 NO
RMS Force 0.014410 0.000300 NO
Maximum Displacement 0.657967 0.001800 NO
RMS Displacement 0.176104 0.001200 NO
Predicted change in Energy=-2.995550D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.352795 2.458148 -0.211778
2 6 0 -0.861034 1.272741 -0.201092
3 6 0 0.759542 1.498293 0.084011
4 8 0 -0.387445 3.299045 -0.028010
5 6 0 0.855868 2.808510 0.126868
6 1 0 1.553205 3.581250 0.264607
7 6 0 -1.611975 0.014452 -0.263095
8 6 0 -2.717890 -0.145554 0.585799
9 6 0 -1.255480 -1.029832 -1.129272
10 6 0 -3.455171 -1.328797 0.568418
11 1 0 -2.991327 0.667055 1.250728
12 6 0 -1.989200 -2.213927 -1.135952
13 1 0 -0.401083 -0.917930 -1.783775
14 6 0 -3.088612 -2.368525 -0.288061
15 1 0 -4.311381 -1.439786 1.226284
16 1 0 -1.701339 -3.017169 -1.806594
17 1 0 -3.657826 -3.292700 -0.296967
18 6 0 1.661594 0.332779 0.203599
19 6 0 1.551424 -0.544807 1.291102
20 6 0 2.634152 0.083756 -0.776988
21 6 0 2.391362 -1.652339 1.389864
22 1 0 0.797442 -0.359704 2.048950
23 6 0 3.466754 -1.031967 -0.680968
24 1 0 2.726060 0.767936 -1.614879
25 6 0 3.345980 -1.904982 0.401805
26 1 0 2.293463 -2.324365 2.236559
27 1 0 4.211385 -1.216179 -1.449361
28 1 0 3.993933 -2.772265 0.478228
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.283406 0.000000
3 C 2.338970 1.660851 0.000000
4 O 1.293360 2.088098 2.137951 0.000000
5 C 2.261775 2.326778 1.314452 1.345525 0.000000
6 H 3.151689 3.372632 2.236343 1.982773 1.049943
7 C 2.457938 1.466645 2.818929 3.513302 3.748210
8 C 3.046125 2.465496 3.878989 4.203927 4.659276
9 C 3.607945 2.513752 3.453083 4.550323 4.557252
10 C 4.401096 3.753624 5.098126 5.584227 5.991438
11 H 2.834029 2.648166 4.015121 3.916981 4.544205
12 C 4.804934 3.782007 4.777496 5.846881 5.908807
13 H 3.843804 2.741438 3.267080 4.567907 4.372280
14 C 5.129878 4.269483 5.467998 6.283731 6.521716
15 H 5.100504 4.615203 5.970876 6.279097 6.779174
16 H 5.713494 4.656938 5.479025 6.692102 6.649520
17 H 6.196182 5.354856 6.527779 7.363344 7.601173
18 C 3.711640 2.722308 1.478655 3.612608 2.604674
19 C 4.439693 3.368989 2.501680 4.502719 3.617178
20 C 4.674713 3.736532 2.501279 4.475388 3.376912
21 C 5.786197 4.654602 3.780816 5.852208 4.883859
22 H 4.204128 3.236991 2.704546 4.370831 3.706129
23 C 5.969011 4.926633 3.783703 5.834284 4.713660
24 H 4.632771 3.888556 2.699416 4.314925 3.270358
25 C 6.441418 5.306635 4.286366 6.419120 5.337907
26 H 6.493226 5.369560 4.647482 6.628596 5.732703
27 H 6.781769 5.786393 4.651324 6.599752 5.471939
28 H 7.511380 6.355648 5.371625 7.504236 6.412172
6 7 8 9 10
6 H 0.000000
7 C 4.797800 0.000000
8 C 5.677543 1.403307 0.000000
9 C 5.576172 1.402811 2.421168 0.000000
10 C 7.020306 2.427572 1.394256 2.794668 0.000000
11 H 5.487963 2.149457 1.085003 3.399557 2.159659
12 C 6.935004 2.422777 2.788114 1.393007 2.416072
13 H 5.315801 2.155936 3.402799 1.082077 3.876735
14 C 7.566488 2.803508 2.417160 2.420766 1.396050
15 H 7.780039 3.408791 2.150459 3.880108 1.085450
16 H 7.643367 3.403101 3.873382 2.146407 3.401060
17 H 8.644154 3.888947 3.401071 3.403611 2.155661
18 C 3.250851 3.321956 4.422077 3.484620 5.392144
19 C 4.251829 3.568668 4.345561 3.737937 5.118877
20 C 3.806026 4.277672 5.527578 4.061209 6.394159
21 C 5.418410 4.640816 5.387149 4.475826 5.912817
22 H 4.391603 3.360183 3.813689 3.842480 4.606064
23 C 5.083066 5.202220 6.374970 4.743466 7.040036
24 H 3.580893 4.605823 5.942561 4.395503 6.882637
25 C 5.773353 5.357950 6.316641 4.927831 6.827547
26 H 6.269997 5.193340 5.708405 5.059608 6.068002
27 H 5.746210 6.069036 7.300888 5.479398 7.928442
28 H 6.809547 6.304090 7.208311 5.759902 7.588207
11 12 13 14 15
11 H 0.000000
12 C 3.873055 0.000000
13 H 4.292989 2.149744 0.000000
14 C 3.404715 1.396971 3.400618 0.000000
15 H 2.486347 3.401761 4.962179 2.156609 0.000000
16 H 4.958305 1.085275 2.469411 2.156666 4.301024
17 H 4.303399 2.156840 4.296103 1.085442 2.486105
18 C 4.780993 4.648485 3.125471 5.486641 6.313819
19 C 4.701790 4.605711 3.661472 5.229688 5.931077
20 C 6.008151 5.175286 3.351066 6.245218 7.387470
21 C 5.862789 5.087677 4.290582 5.775679 6.708108
22 H 4.005766 4.620294 4.054363 4.959677 5.286155
23 C 6.951614 5.601024 4.023599 6.701759 8.018935
24 H 6.396123 5.599514 3.556640 6.738564 7.903912
25 C 6.891843 5.560961 4.448765 6.488047 7.715656
26 H 6.152192 5.452269 5.040013 5.944947 6.739964
27 H 7.919351 6.288162 4.634183 7.481075 8.935694
28 H 7.824292 6.222154 5.279335 7.135310 8.444723
16 17 18 19 20
16 H 0.000000
17 H 2.486510 0.000000
18 C 5.154837 6.456849 0.000000
19 C 5.127257 6.099932 1.401770 0.000000
20 C 5.428839 7.156805 1.403365 2.417517 0.000000
21 C 5.369386 6.490675 2.424970 1.393512 2.787153
22 H 5.307659 5.827110 2.152118 1.084936 3.399424
23 C 5.649534 7.484518 2.429731 2.791930 1.395451
24 H 5.828004 7.679821 2.151583 3.398204 1.085638
25 C 5.620446 7.174074 2.807849 2.421023 2.418952
26 H 5.725863 6.540205 3.404791 2.147402 3.872542
27 H 6.191243 8.219759 3.410716 3.877663 2.151646
28 H 6.141378 7.708515 3.893138 3.404142 3.403149
21 22 23 24 25
21 C 0.000000
22 H 2.155431 0.000000
23 C 2.414472 3.876805 0.000000
24 H 3.872755 4.291244 2.158811 0.000000
25 C 1.396919 3.405292 1.396116 3.405261 0.000000
26 H 1.085401 2.476524 3.399834 4.958129 2.156385
27 H 3.400576 4.962533 1.085743 2.484008 2.156431
28 H 2.157208 4.301764 2.156453 4.303675 1.085294
26 27 28
26 H 0.000000
27 H 4.300292 0.000000
28 H 2.486753 2.486823 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.208027 2.570100 -0.154831
2 6 0 -0.788930 1.357085 -0.164028
3 6 0 0.853350 1.483799 0.048772
4 8 0 -0.186365 3.350809 -0.015265
5 6 0 1.030608 2.785733 0.085254
6 1 0 1.778851 3.514687 0.190798
7 6 0 -1.616664 0.146635 -0.190771
8 6 0 -2.691598 0.052942 0.706452
9 6 0 -1.362701 -0.916363 -1.070213
10 6 0 -3.499195 -1.083476 0.723565
11 1 0 -2.885664 0.879883 1.381536
12 6 0 -2.166324 -2.053858 -1.042566
13 1 0 -0.532888 -0.855672 -1.762036
14 6 0 -3.234491 -2.142546 -0.146641
15 1 0 -4.330611 -1.143149 1.418826
16 1 0 -1.957561 -2.872316 -1.724011
17 1 0 -3.858438 -3.030554 -0.128905
18 6 0 1.687606 0.265681 0.130195
19 6 0 1.572734 -0.604821 1.222893
20 6 0 2.598974 -0.040687 -0.892048
21 6 0 2.347639 -1.761279 1.286165
22 1 0 0.865604 -0.375244 2.013049
23 6 0 3.365945 -1.204874 -0.831177
24 1 0 2.694970 0.637595 -1.734264
25 6 0 3.240567 -2.070165 0.257258
26 1 0 2.246794 -2.427076 2.137423
27 1 0 4.063339 -1.432983 -1.631456
28 1 0 3.837582 -2.975168 0.306323
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6112815 0.4182023 0.2820536
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1073.3680722278 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1073.3526589945 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.625075301 A.U. after 14 cycles
Convg = 0.4005D-08 -V/T = 2.0065
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1828098399D+00 E2= -0.1031269220D+00
alpha-beta T2 = 0.9236080612D+00 E2= -0.5412260966D+00
beta-beta T2 = 0.1828098399D+00 E2= -0.1031269220D+00
E2(B2PLYPD) = -0.7474799406D+00 E(B2PLYPD) = -0.70737255524211D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.55D-03 Max=3.58D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=6.64D-04 Max=1.77D-02
LinEq1: Iter= 2 NonCon= 1 RMS=3.76D-04 Max=1.35D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=8.22D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.15D-04 Max=3.18D-03
LinEq1: Iter= 5 NonCon= 1 RMS=4.63D-05 Max=1.09D-03
LinEq1: Iter= 6 NonCon= 1 RMS=1.84D-05 Max=4.24D-04
LinEq1: Iter= 7 NonCon= 1 RMS=7.95D-06 Max=1.37D-04
LinEq1: Iter= 8 NonCon= 1 RMS=2.41D-06 Max=6.64D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-06 Max=3.94D-05
LinEq1: Iter= 10 NonCon= 1 RMS=4.91D-07 Max=1.47D-05
LinEq1: Iter= 11 NonCon= 1 RMS=3.28D-07 Max=1.02D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.00D-07 Max=1.56D-06
LinEq1: Iter= 13 NonCon= 1 RMS=3.43D-08 Max=8.72D-07
LinEq1: Iter= 14 NonCon= 1 RMS=1.84D-08 Max=2.87D-07
LinEq1: Iter= 15 NonCon= 1 RMS=8.50D-09 Max=2.08D-07
LinEq1: Iter= 16 NonCon= 1 RMS=3.58D-09 Max=1.04D-07
LinEq1: Iter= 17 NonCon= 1 RMS=1.63D-09 Max=4.71D-08
LinEq1: Iter= 18 NonCon= 1 RMS=8.10D-10 Max=2.25D-08
LinEq1: Iter= 19 NonCon= 1 RMS=4.17D-10 Max=1.17D-08
LinEq1: Iter= 20 NonCon= 1 RMS=1.29D-10 Max=2.93D-09
LinEq1: Iter= 21 NonCon= 1 RMS=5.15D-11 Max=1.09D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.08D-11 Max=6.61D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.046806587 -0.028839414 -0.008215343
2 6 0.085972775 -0.012097538 0.017665004
3 6 -0.053014548 -0.080260820 -0.014683991
4 8 0.015040261 0.104507481 0.003921895
5 6 -0.025312907 -0.006619057 -0.002712587
6 1 0.021316531 0.009920762 0.004136772
7 6 -0.001430592 0.001634786 0.000891329
8 6 -0.001527726 0.000371943 -0.000248828
9 6 0.002268612 0.001608093 0.002624163
10 6 -0.000076408 0.000437358 0.000240697
11 1 -0.000027187 -0.000116449 -0.000013788
12 6 -0.000243156 -0.001022354 -0.000192808
13 1 0.001920429 0.000928515 -0.000968425
14 6 -0.000108408 0.000005343 -0.000551128
15 1 0.000100764 -0.000069839 0.000084930
16 1 -0.000158016 -0.000100265 -0.000033490
17 1 0.000099554 -0.000040385 -0.000065841
18 6 0.004105947 0.010714696 -0.001608882
19 6 -0.002276104 -0.000211072 -0.000737250
20 6 -0.000116098 -0.000028565 0.000317217
21 6 -0.000501634 -0.001564002 0.000001269
22 1 -0.000021407 0.000321938 0.000330133
23 6 0.000595971 0.000436498 -0.000340265
24 1 -0.000039170 -0.000304189 -0.000315711
25 6 0.000214188 0.000636456 0.000384928
26 1 0.000154601 -0.000125418 0.000039501
27 1 -0.000111593 -0.000081796 0.000018423
28 1 -0.000018092 -0.000042704 0.000032076
-------------------------------------------------------------------
Cartesian Forces: Max 0.104507481 RMS 0.019822879
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.138697320 RMS 0.019860800
Search for a local minimum.
Step number 5 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4 5
DE= -2.16D-02 DEPred=-3.00D-02 R= 7.21D-01
SS= 1.41D+00 RLast= 3.18D-01 DXNew= 4.2426D-01 9.5286D-01
Trust test= 7.21D-01 RLast= 3.18D-01 DXMaxT set to 4.24D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00243 0.00568 0.01056 0.01451 0.01504
Eigenvalues --- 0.01560 0.01860 0.01892 0.02033 0.02048
Eigenvalues --- 0.02088 0.02090 0.02107 0.02108 0.02123
Eigenvalues --- 0.02128 0.02131 0.02135 0.02140 0.02141
Eigenvalues --- 0.02146 0.02156 0.02156 0.02159 0.03879
Eigenvalues --- 0.04088 0.12262 0.15877 0.15999 0.15999
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16004 0.16016 0.21999 0.22000
Eigenvalues --- 0.22000 0.22001 0.23477 0.23487 0.24920
Eigenvalues --- 0.24980 0.25000 0.28286 0.35323 0.35350
Eigenvalues --- 0.35355 0.35358 0.35358 0.35388 0.35393
Eigenvalues --- 0.35406 0.35433 0.35480 0.37326 0.38542
Eigenvalues --- 0.39554 0.41436 0.41516 0.41833 0.41879
Eigenvalues --- 0.45133 0.45270 0.45487 0.45601 0.46229
Eigenvalues --- 0.46257 0.46642 0.46831 0.60166 0.73680
Eigenvalues --- 0.81914 0.94345 1.772051000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-6.01129646D-02 EMin= 2.42808199D-03
Quartic linear search produced a step of 0.16521.
Iteration 1 RMS(Cart)= 0.02217285 RMS(Int)= 0.03425044
Iteration 2 RMS(Cart)= 0.00293665 RMS(Int)= 0.03376802
Iteration 3 RMS(Cart)= 0.00280649 RMS(Int)= 0.03330610
Iteration 4 RMS(Cart)= 0.00268544 RMS(Int)= 0.03286328
Iteration 5 RMS(Cart)= 0.00257260 RMS(Int)= 0.03243827
Iteration 6 RMS(Cart)= 0.00246719 RMS(Int)= 0.03202994
Iteration 7 RMS(Cart)= 0.00236850 RMS(Int)= 0.03163725
Iteration 8 RMS(Cart)= 0.00227594 RMS(Int)= 0.03125926
Iteration 9 RMS(Cart)= 0.00218897 RMS(Int)= 0.03089509
Iteration 10 RMS(Cart)= 0.00210733 RMS(Int)= 0.03054403
Iteration 11 RMS(Cart)= 0.00203143 RMS(Int)= 0.03020563
Iteration 12 RMS(Cart)= 0.00196002 RMS(Int)= 0.02987914
Iteration 13 RMS(Cart)= 0.00189274 RMS(Int)= 0.02956387
Iteration 14 RMS(Cart)= 0.00182925 RMS(Int)= 0.02925919
Iteration 15 RMS(Cart)= 0.00176925 RMS(Int)= 0.02896451
Iteration 16 RMS(Cart)= 0.00171249 RMS(Int)= 0.02867929
Iteration 17 RMS(Cart)= 0.00165873 RMS(Int)= 0.02840304
Iteration 18 RMS(Cart)= 0.00160773 RMS(Int)= 0.02813529
Iteration 19 RMS(Cart)= 0.00155932 RMS(Int)= 0.02787561
Iteration 20 RMS(Cart)= 0.00151330 RMS(Int)= 0.02762359
Iteration 21 RMS(Cart)= 0.00146952 RMS(Int)= 0.02737888
Iteration 22 RMS(Cart)= 0.00142782 RMS(Int)= 0.02714112
Iteration 23 RMS(Cart)= 0.00138807 RMS(Int)= 0.02690998
Iteration 24 RMS(Cart)= 0.00135014 RMS(Int)= 0.02668516
Iteration 25 RMS(Cart)= 0.00131392 RMS(Int)= 0.02646638
Iteration 26 RMS(Cart)= 0.00127930 RMS(Int)= 0.02625337
Iteration 27 RMS(Cart)= 0.00124617 RMS(Int)= 0.02604588
Iteration 28 RMS(Cart)= 0.00121446 RMS(Int)= 0.02584367
Iteration 29 RMS(Cart)= 0.00118408 RMS(Int)= 0.02564653
Iteration 30 RMS(Cart)= 0.00115495 RMS(Int)= 0.02545424
Iteration 31 RMS(Cart)= 0.00112701 RMS(Int)= 0.02526660
Iteration 32 RMS(Cart)= 0.00110017 RMS(Int)= 0.02508344
Iteration 33 RMS(Cart)= 0.00107439 RMS(Int)= 0.02490457
Iteration 34 RMS(Cart)= 0.00104960 RMS(Int)= 0.02472983
Iteration 35 RMS(Cart)= 0.00102576 RMS(Int)= 0.02455907
Iteration 36 RMS(Cart)= 0.00100281 RMS(Int)= 0.02439213
Iteration 37 RMS(Cart)= 0.00098070 RMS(Int)= 0.02422887
Iteration 38 RMS(Cart)= 0.00095940 RMS(Int)= 0.02406916
Iteration 39 RMS(Cart)= 0.00093886 RMS(Int)= 0.02391287
Iteration 40 RMS(Cart)= 0.00091904 RMS(Int)= 0.02375988
Iteration 41 RMS(Cart)= 0.00089992 RMS(Int)= 0.02361008
Iteration 42 RMS(Cart)= 0.00088145 RMS(Int)= 0.02346336
Iteration 43 RMS(Cart)= 0.00086360 RMS(Int)= 0.02331960
Iteration 44 RMS(Cart)= 0.00084635 RMS(Int)= 0.02317872
Iteration 45 RMS(Cart)= 0.00082967 RMS(Int)= 0.02304062
Iteration 46 RMS(Cart)= 0.00081353 RMS(Int)= 0.02290521
Iteration 47 RMS(Cart)= 0.00079791 RMS(Int)= 0.02277240
Iteration 48 RMS(Cart)= 0.00078278 RMS(Int)= 0.02264211
Iteration 49 RMS(Cart)= 0.00076813 RMS(Int)= 0.02251426
Iteration 50 RMS(Cart)= 0.00075392 RMS(Int)= 0.02238878
Iteration 51 RMS(Cart)= 0.00074015 RMS(Int)= 0.02226559
Iteration 52 RMS(Cart)= 0.00072680 RMS(Int)= 0.02214462
Iteration 53 RMS(Cart)= 0.00071384 RMS(Int)= 0.02202581
Iteration 54 RMS(Cart)= 0.00070126 RMS(Int)= 0.02190910
Iteration 55 RMS(Cart)= 0.00068905 RMS(Int)= 0.02179442
Iteration 56 RMS(Cart)= 0.00067719 RMS(Int)= 0.02168172
Iteration 57 RMS(Cart)= 0.00066567 RMS(Int)= 0.02157093
Iteration 58 RMS(Cart)= 0.00065446 RMS(Int)= 0.02146201
Iteration 59 RMS(Cart)= 0.00064357 RMS(Int)= 0.02135491
Iteration 60 RMS(Cart)= 0.00063298 RMS(Int)= 0.02124957
Iteration 61 RMS(Cart)= 0.00062268 RMS(Int)= 0.02114594
Iteration 62 RMS(Cart)= 0.00061265 RMS(Int)= 0.02104398
Iteration 63 RMS(Cart)= 0.00060288 RMS(Int)= 0.02094365
Iteration 64 RMS(Cart)= 0.00059338 RMS(Int)= 0.02084491
Iteration 65 RMS(Cart)= 0.00058412 RMS(Int)= 0.02074770
Iteration 66 RMS(Cart)= 0.00057510 RMS(Int)= 0.02065200
Iteration 67 RMS(Cart)= 0.00056631 RMS(Int)= 0.02055776
Iteration 68 RMS(Cart)= 0.00055774 RMS(Int)= 0.02046495
Iteration 69 RMS(Cart)= 0.00054938 RMS(Int)= 0.02037353
Iteration 70 RMS(Cart)= 0.00054123 RMS(Int)= 0.02028347
Iteration 71 RMS(Cart)= 0.00053328 RMS(Int)= 0.02019473
Iteration 72 RMS(Cart)= 0.00052552 RMS(Int)= 0.02010728
Iteration 73 RMS(Cart)= 0.00051794 RMS(Int)= 0.02002110
Iteration 74 RMS(Cart)= 0.00051055 RMS(Int)= 0.01993614
Iteration 75 RMS(Cart)= 0.00050333 RMS(Int)= 0.01985239
Iteration 76 RMS(Cart)= 0.00049628 RMS(Int)= 0.01976982
Iteration 77 RMS(Cart)= 0.00048939 RMS(Int)= 0.01968838
Iteration 78 RMS(Cart)= 0.00048265 RMS(Int)= 0.01960808
Iteration 79 RMS(Cart)= 0.00047607 RMS(Int)= 0.01952886
Iteration 80 RMS(Cart)= 0.00046964 RMS(Int)= 0.01945072
Iteration 81 RMS(Cart)= 0.00046335 RMS(Int)= 0.01937362
Iteration 82 RMS(Cart)= 0.00045720 RMS(Int)= 0.01929755
Iteration 83 RMS(Cart)= 0.00045118 RMS(Int)= 0.01922248
Iteration 84 RMS(Cart)= 0.00044529 RMS(Int)= 0.01914840
Iteration 85 RMS(Cart)= 0.00043953 RMS(Int)= 0.01907527
Iteration 86 RMS(Cart)= 0.00043389 RMS(Int)= 0.01900307
Iteration 87 RMS(Cart)= 0.00042837 RMS(Int)= 0.01893180
Iteration 88 RMS(Cart)= 0.00042297 RMS(Int)= 0.01886143
Iteration 89 RMS(Cart)= 0.00041767 RMS(Int)= 0.01879194
Iteration 90 RMS(Cart)= 0.00041249 RMS(Int)= 0.01872332
Iteration 91 RMS(Cart)= 0.00040741 RMS(Int)= 0.01865553
Iteration 92 RMS(Cart)= 0.00040243 RMS(Int)= 0.01858858
Iteration 93 RMS(Cart)= 0.00039755 RMS(Int)= 0.01852244
Iteration 94 RMS(Cart)= 0.00039277 RMS(Int)= 0.01845710
Iteration 95 RMS(Cart)= 0.00038808 RMS(Int)= 0.01839253
Iteration 96 RMS(Cart)= 0.00038348 RMS(Int)= 0.01832874
Iteration 97 RMS(Cart)= 0.00037898 RMS(Int)= 0.01826569
Iteration 98 RMS(Cart)= 0.00037456 RMS(Int)= 0.01820338
Iteration 99 RMS(Cart)= 0.00037022 RMS(Int)= 0.01814179
Iteration100 RMS(Cart)= 0.00036596 RMS(Int)= 0.01808091
New curvilinear step not converged.
Iteration 1 RMS(Cart)= 0.02045669 RMS(Int)= 0.03107022
Iteration 2 RMS(Cart)= 0.00228126 RMS(Int)= 0.03069187
Iteration 3 RMS(Cart)= 0.00219476 RMS(Int)= 0.03032772
Iteration 4 RMS(Cart)= 0.00211363 RMS(Int)= 0.02997704
Iteration 5 RMS(Cart)= 0.00203743 RMS(Int)= 0.02963902
Iteration 6 RMS(Cart)= 0.00196576 RMS(Int)= 0.02931291
Iteration 7 RMS(Cart)= 0.00189824 RMS(Int)= 0.02899800
Iteration 8 RMS(Cart)= 0.00183453 RMS(Int)= 0.02869368
Iteration 9 RMS(Cart)= 0.00177435 RMS(Int)= 0.02839934
Iteration 10 RMS(Cart)= 0.00171742 RMS(Int)= 0.02811446
Iteration 11 RMS(Cart)= 0.00166349 RMS(Int)= 0.02783853
Iteration 12 RMS(Cart)= 0.00161236 RMS(Int)= 0.02757109
Iteration 13 RMS(Cart)= 0.00156382 RMS(Int)= 0.02731171
Iteration 14 RMS(Cart)= 0.00151769 RMS(Int)= 0.02705998
Iteration 15 RMS(Cart)= 0.00147380 RMS(Int)= 0.02681554
Iteration 16 RMS(Cart)= 0.00143201 RMS(Int)= 0.02657804
Iteration 17 RMS(Cart)= 0.00139217 RMS(Int)= 0.02634715
Iteration 18 RMS(Cart)= 0.00135416 RMS(Int)= 0.02612257
Iteration 19 RMS(Cart)= 0.00131786 RMS(Int)= 0.02590401
Iteration 20 RMS(Cart)= 0.00128317 RMS(Int)= 0.02569120
Iteration 21 RMS(Cart)= 0.00124998 RMS(Int)= 0.02548391
Iteration 22 RMS(Cart)= 0.00121822 RMS(Int)= 0.02528189
Iteration 23 RMS(Cart)= 0.00118778 RMS(Int)= 0.02508492
Iteration 24 RMS(Cart)= 0.00115860 RMS(Int)= 0.02489279
Iteration 25 RMS(Cart)= 0.00113060 RMS(Int)= 0.02470530
Iteration 26 RMS(Cart)= 0.00110373 RMS(Int)= 0.02452228
Iteration 27 RMS(Cart)= 0.00107790 RMS(Int)= 0.02434354
Iteration 28 RMS(Cart)= 0.00105308 RMS(Int)= 0.02416891
Iteration 29 RMS(Cart)= 0.00102920 RMS(Int)= 0.02399826
Iteration 30 RMS(Cart)= 0.00100621 RMS(Int)= 0.02383141
Iteration 31 RMS(Cart)= 0.00098407 RMS(Int)= 0.02366824
Iteration 32 RMS(Cart)= 0.00096274 RMS(Int)= 0.02350860
Iteration 33 RMS(Cart)= 0.00094217 RMS(Int)= 0.02335238
Iteration 34 RMS(Cart)= 0.00092233 RMS(Int)= 0.02319945
Iteration 35 RMS(Cart)= 0.00090318 RMS(Int)= 0.02304970
Iteration 36 RMS(Cart)= 0.00088468 RMS(Int)= 0.02290302
Iteration 37 RMS(Cart)= 0.00086681 RMS(Int)= 0.02275930
Iteration 38 RMS(Cart)= 0.00084954 RMS(Int)= 0.02261844
Iteration 39 RMS(Cart)= 0.00083284 RMS(Int)= 0.02248036
Iteration 40 RMS(Cart)= 0.00081668 RMS(Int)= 0.02234495
Iteration 41 RMS(Cart)= 0.00080104 RMS(Int)= 0.02221215
Iteration 42 RMS(Cart)= 0.00078589 RMS(Int)= 0.02208185
Iteration 43 RMS(Cart)= 0.00077122 RMS(Int)= 0.02195399
Iteration 44 RMS(Cart)= 0.00075700 RMS(Int)= 0.02182848
Iteration 45 RMS(Cart)= 0.00074322 RMS(Int)= 0.02170526
Iteration 46 RMS(Cart)= 0.00072985 RMS(Int)= 0.02158426
Iteration 47 RMS(Cart)= 0.00071687 RMS(Int)= 0.02146542
Iteration 48 RMS(Cart)= 0.00070428 RMS(Int)= 0.02134866
Iteration 49 RMS(Cart)= 0.00069206 RMS(Int)= 0.02123392
Iteration 50 RMS(Cart)= 0.00068018 RMS(Int)= 0.02112116
Iteration 51 RMS(Cart)= 0.00066864 RMS(Int)= 0.02101031
Iteration 52 RMS(Cart)= 0.00065743 RMS(Int)= 0.02090132
Iteration 53 RMS(Cart)= 0.00064653 RMS(Int)= 0.02079414
Iteration 54 RMS(Cart)= 0.00063593 RMS(Int)= 0.02068872
Iteration 55 RMS(Cart)= 0.00062561 RMS(Int)= 0.02058501
Iteration 56 RMS(Cart)= 0.00061557 RMS(Int)= 0.02048296
Iteration 57 RMS(Cart)= 0.00060580 RMS(Int)= 0.02038254
Iteration 58 RMS(Cart)= 0.00059628 RMS(Int)= 0.02028369
Iteration 59 RMS(Cart)= 0.00058701 RMS(Int)= 0.02018638
Iteration 60 RMS(Cart)= 0.00057798 RMS(Int)= 0.02009057
Iteration 61 RMS(Cart)= 0.00056918 RMS(Int)= 0.01999621
Iteration 62 RMS(Cart)= 0.00056061 RMS(Int)= 0.01990328
Iteration 63 RMS(Cart)= 0.00055224 RMS(Int)= 0.01981174
Iteration 64 RMS(Cart)= 0.00054408 RMS(Int)= 0.01972155
Iteration 65 RMS(Cart)= 0.00053613 RMS(Int)= 0.01963268
Iteration 66 RMS(Cart)= 0.00052836 RMS(Int)= 0.01954509
Iteration 67 RMS(Cart)= 0.00052078 RMS(Int)= 0.01945877
Iteration 68 RMS(Cart)= 0.00051338 RMS(Int)= 0.01937367
Iteration 69 RMS(Cart)= 0.00050615 RMS(Int)= 0.01928977
Iteration 70 RMS(Cart)= 0.00049910 RMS(Int)= 0.01920704
Iteration 71 RMS(Cart)= 0.00049220 RMS(Int)= 0.01912545
Iteration 72 RMS(Cart)= 0.00048546 RMS(Int)= 0.01904498
Iteration 73 RMS(Cart)= 0.00047888 RMS(Int)= 0.01896560
Iteration 74 RMS(Cart)= 0.00047244 RMS(Int)= 0.01888729
Iteration 75 RMS(Cart)= 0.00046615 RMS(Int)= 0.01881003
Iteration 76 RMS(Cart)= 0.00045999 RMS(Int)= 0.01873378
Iteration 77 RMS(Cart)= 0.00045397 RMS(Int)= 0.01865853
Iteration 78 RMS(Cart)= 0.00044808 RMS(Int)= 0.01858426
Iteration 79 RMS(Cart)= 0.00044232 RMS(Int)= 0.01851095
Iteration 80 RMS(Cart)= 0.00043668 RMS(Int)= 0.01843857
Iteration 81 RMS(Cart)= 0.00043116 RMS(Int)= 0.01836711
Iteration 82 RMS(Cart)= 0.00042575 RMS(Int)= 0.01829654
Iteration 83 RMS(Cart)= 0.00042046 RMS(Int)= 0.01822685
Iteration 84 RMS(Cart)= 0.00041527 RMS(Int)= 0.01815802
Iteration 85 RMS(Cart)= 0.00041019 RMS(Int)= 0.01809003
Iteration 86 RMS(Cart)= 0.00040522 RMS(Int)= 0.01802287
Iteration 87 RMS(Cart)= 0.00040034 RMS(Int)= 0.01795652
Iteration 88 RMS(Cart)= 0.00039556 RMS(Int)= 0.01789095
Iteration 89 RMS(Cart)= 0.00039087 RMS(Int)= 0.01782617
Iteration 90 RMS(Cart)= 0.00038628 RMS(Int)= 0.01776215
Iteration 91 RMS(Cart)= 0.00038178 RMS(Int)= 0.01769887
Iteration 92 RMS(Cart)= 0.00037736 RMS(Int)= 0.01763633
Iteration 93 RMS(Cart)= 0.00037303 RMS(Int)= 0.01757451
Iteration 94 RMS(Cart)= 0.00036878 RMS(Int)= 0.01751339
Iteration 95 RMS(Cart)= 0.00036461 RMS(Int)= 0.01745296
Iteration 96 RMS(Cart)= 0.00036051 RMS(Int)= 0.01739321
Iteration 97 RMS(Cart)= 0.00035650 RMS(Int)= 0.01733412
Iteration 98 RMS(Cart)= 0.00035255 RMS(Int)= 0.01727569
Iteration 99 RMS(Cart)= 0.00034868 RMS(Int)= 0.01721791
Iteration100 RMS(Cart)= 0.00034488 RMS(Int)= 0.01716075
New curvilinear step not converged.
Iteration 1 RMS(Cart)= 0.01874487 RMS(Int)= 0.02789122
Iteration 2 RMS(Cart)= 0.00173159 RMS(Int)= 0.02760522
Iteration 3 RMS(Cart)= 0.00167686 RMS(Int)= 0.02732826
Iteration 4 RMS(Cart)= 0.00162500 RMS(Int)= 0.02705988
Iteration 5 RMS(Cart)= 0.00157578 RMS(Int)= 0.02679963
Iteration 6 RMS(Cart)= 0.00152903 RMS(Int)= 0.02654710
Iteration 7 RMS(Cart)= 0.00148457 RMS(Int)= 0.02630192
Iteration 8 RMS(Cart)= 0.00144225 RMS(Int)= 0.02606374
Iteration 9 RMS(Cart)= 0.00140193 RMS(Int)= 0.02583221
Iteration 10 RMS(Cart)= 0.00136347 RMS(Int)= 0.02560705
Iteration 11 RMS(Cart)= 0.00132675 RMS(Int)= 0.02538794
Iteration 12 RMS(Cart)= 0.00129168 RMS(Int)= 0.02517463
Iteration 13 RMS(Cart)= 0.00125813 RMS(Int)= 0.02496687
Iteration 14 RMS(Cart)= 0.00122603 RMS(Int)= 0.02476441
Iteration 15 RMS(Cart)= 0.00119528 RMS(Int)= 0.02456702
Iteration 16 RMS(Cart)= 0.00116581 RMS(Int)= 0.02437451
Iteration 17 RMS(Cart)= 0.00113755 RMS(Int)= 0.02418666
Iteration 18 RMS(Cart)= 0.00111041 RMS(Int)= 0.02400330
Iteration 19 RMS(Cart)= 0.00108435 RMS(Int)= 0.02382424
Iteration 20 RMS(Cart)= 0.00105931 RMS(Int)= 0.02364932
Iteration 21 RMS(Cart)= 0.00103522 RMS(Int)= 0.02347838
Iteration 22 RMS(Cart)= 0.00101203 RMS(Int)= 0.02331127
Iteration 23 RMS(Cart)= 0.00098971 RMS(Int)= 0.02314785
Iteration 24 RMS(Cart)= 0.00096821 RMS(Int)= 0.02298797
Iteration 25 RMS(Cart)= 0.00094747 RMS(Int)= 0.02283153
Iteration 26 RMS(Cart)= 0.00092748 RMS(Int)= 0.02267838
Iteration 27 RMS(Cart)= 0.00090818 RMS(Int)= 0.02252842
Iteration 28 RMS(Cart)= 0.00088955 RMS(Int)= 0.02238154
Iteration 29 RMS(Cart)= 0.00087155 RMS(Int)= 0.02223764
Iteration 30 RMS(Cart)= 0.00085415 RMS(Int)= 0.02209660
Iteration 31 RMS(Cart)= 0.00083733 RMS(Int)= 0.02195834
Iteration 32 RMS(Cart)= 0.00082106 RMS(Int)= 0.02182277
Iteration 33 RMS(Cart)= 0.00080532 RMS(Int)= 0.02168981
Iteration 34 RMS(Cart)= 0.00079007 RMS(Int)= 0.02155936
Iteration 35 RMS(Cart)= 0.00077530 RMS(Int)= 0.02143134
Iteration 36 RMS(Cart)= 0.00076099 RMS(Int)= 0.02130570
Iteration 37 RMS(Cart)= 0.00074712 RMS(Int)= 0.02118234
Iteration 38 RMS(Cart)= 0.00073367 RMS(Int)= 0.02106120
Iteration 39 RMS(Cart)= 0.00072062 RMS(Int)= 0.02094222
Iteration 40 RMS(Cart)= 0.00070795 RMS(Int)= 0.02082533
Iteration 41 RMS(Cart)= 0.00069565 RMS(Int)= 0.02071048
Iteration 42 RMS(Cart)= 0.00068371 RMS(Int)= 0.02059759
Iteration 43 RMS(Cart)= 0.00067211 RMS(Int)= 0.02048662
Iteration 44 RMS(Cart)= 0.00066083 RMS(Int)= 0.02037751
Iteration 45 RMS(Cart)= 0.00064987 RMS(Int)= 0.02027022
Iteration 46 RMS(Cart)= 0.00063921 RMS(Int)= 0.02016468
Iteration 47 RMS(Cart)= 0.00062884 RMS(Int)= 0.02006086
Iteration 48 RMS(Cart)= 0.00061875 RMS(Int)= 0.01995870
Iteration 49 RMS(Cart)= 0.00060892 RMS(Int)= 0.01985816
Iteration 50 RMS(Cart)= 0.00059936 RMS(Int)= 0.01975921
Iteration 51 RMS(Cart)= 0.00059004 RMS(Int)= 0.01966179
Iteration 52 RMS(Cart)= 0.00058097 RMS(Int)= 0.01956587
Iteration 53 RMS(Cart)= 0.00057212 RMS(Int)= 0.01947141
Iteration 54 RMS(Cart)= 0.00056350 RMS(Int)= 0.01937838
Iteration 55 RMS(Cart)= 0.00055510 RMS(Int)= 0.01928673
Iteration 56 RMS(Cart)= 0.00054690 RMS(Int)= 0.01919644
Iteration 57 RMS(Cart)= 0.00053891 RMS(Int)= 0.01910747
Iteration 58 RMS(Cart)= 0.00053111 RMS(Int)= 0.01901978
Iteration 59 RMS(Cart)= 0.00052349 RMS(Int)= 0.01893335
Iteration 60 RMS(Cart)= 0.00051606 RMS(Int)= 0.01884815
Iteration 61 RMS(Cart)= 0.00050880 RMS(Int)= 0.01876415
Iteration 62 RMS(Cart)= 0.00050171 RMS(Int)= 0.01868132
Iteration 63 RMS(Cart)= 0.00049479 RMS(Int)= 0.01859963
Iteration 64 RMS(Cart)= 0.00048802 RMS(Int)= 0.01851906
Iteration 65 RMS(Cart)= 0.00048141 RMS(Int)= 0.01843958
Iteration 66 RMS(Cart)= 0.00047494 RMS(Int)= 0.01836117
Iteration 67 RMS(Cart)= 0.00046862 RMS(Int)= 0.01828380
Iteration 68 RMS(Cart)= 0.00046244 RMS(Int)= 0.01820746
Iteration 69 RMS(Cart)= 0.00045640 RMS(Int)= 0.01813211
Iteration 70 RMS(Cart)= 0.00045049 RMS(Int)= 0.01805774
Iteration 71 RMS(Cart)= 0.00044470 RMS(Int)= 0.01798432
Iteration 72 RMS(Cart)= 0.00043904 RMS(Int)= 0.01791184
Iteration 73 RMS(Cart)= 0.00043349 RMS(Int)= 0.01784027
Iteration 74 RMS(Cart)= 0.00042806 RMS(Int)= 0.01776960
Iteration 75 RMS(Cart)= 0.00042275 RMS(Int)= 0.01769981
Iteration 76 RMS(Cart)= 0.00041754 RMS(Int)= 0.01763087
Iteration 77 RMS(Cart)= 0.00041245 RMS(Int)= 0.01756278
Iteration 78 RMS(Cart)= 0.00040745 RMS(Int)= 0.01749552
Iteration 79 RMS(Cart)= 0.00040256 RMS(Int)= 0.01742906
Iteration 80 RMS(Cart)= 0.00039776 RMS(Int)= 0.01736339
Iteration 81 RMS(Cart)= 0.00039306 RMS(Int)= 0.01729850
Iteration 82 RMS(Cart)= 0.00038845 RMS(Int)= 0.01723437
Iteration 83 RMS(Cart)= 0.00038393 RMS(Int)= 0.01717099
Iteration 84 RMS(Cart)= 0.00037949 RMS(Int)= 0.01710834
Iteration 85 RMS(Cart)= 0.00037514 RMS(Int)= 0.01704641
Iteration 86 RMS(Cart)= 0.00037088 RMS(Int)= 0.01698518
Iteration 87 RMS(Cart)= 0.00036669 RMS(Int)= 0.01692465
Iteration 88 RMS(Cart)= 0.00036259 RMS(Int)= 0.01686479
Iteration 89 RMS(Cart)= 0.00035856 RMS(Int)= 0.01680559
Iteration 90 RMS(Cart)= 0.00035460 RMS(Int)= 0.01674705
Iteration 91 RMS(Cart)= 0.00035072 RMS(Int)= 0.01668916
Iteration 92 RMS(Cart)= 0.00034691 RMS(Int)= 0.01663189
Iteration 93 RMS(Cart)= 0.00034316 RMS(Int)= 0.01657524
Iteration 94 RMS(Cart)= 0.00033949 RMS(Int)= 0.01651919
Iteration 95 RMS(Cart)= 0.00033587 RMS(Int)= 0.01646374
Iteration 96 RMS(Cart)= 0.00033233 RMS(Int)= 0.01640888
Iteration 97 RMS(Cart)= 0.00032884 RMS(Int)= 0.01635460
Iteration 98 RMS(Cart)= 0.00032542 RMS(Int)= 0.01630087
Iteration 99 RMS(Cart)= 0.00032205 RMS(Int)= 0.01624771
Iteration100 RMS(Cart)= 0.00031874 RMS(Int)= 0.01619509
New curvilinear step not converged.
Iteration 1 RMS(Cart)= 0.01675393 RMS(Int)= 0.02480528
Iteration 2 RMS(Cart)= 0.00129107 RMS(Int)= 0.02459290
Iteration 3 RMS(Cart)= 0.00125738 RMS(Int)= 0.02438605
Iteration 4 RMS(Cart)= 0.00122516 RMS(Int)= 0.02418452
Iteration 5 RMS(Cart)= 0.00119430 RMS(Int)= 0.02398805
Iteration 6 RMS(Cart)= 0.00116474 RMS(Int)= 0.02379645
Iteration 7 RMS(Cart)= 0.00113640 RMS(Int)= 0.02360951
Iteration 8 RMS(Cart)= 0.00110920 RMS(Int)= 0.02342705
Iteration 9 RMS(Cart)= 0.00108308 RMS(Int)= 0.02324888
Iteration 10 RMS(Cart)= 0.00105798 RMS(Int)= 0.02307485
Iteration 11 RMS(Cart)= 0.00103385 RMS(Int)= 0.02290478
Iteration 12 RMS(Cart)= 0.00101063 RMS(Int)= 0.02273853
Iteration 13 RMS(Cart)= 0.00098829 RMS(Int)= 0.02257595
Iteration 14 RMS(Cart)= 0.00096676 RMS(Int)= 0.02241692
Iteration 15 RMS(Cart)= 0.00094601 RMS(Int)= 0.02226130
Iteration 16 RMS(Cart)= 0.00092600 RMS(Int)= 0.02210897
Iteration 17 RMS(Cart)= 0.00090670 RMS(Int)= 0.02195982
Iteration 18 RMS(Cart)= 0.00088806 RMS(Int)= 0.02181373
Iteration 19 RMS(Cart)= 0.00087006 RMS(Int)= 0.02167061
Iteration 20 RMS(Cart)= 0.00085267 RMS(Int)= 0.02153034
Iteration 21 RMS(Cart)= 0.00083585 RMS(Int)= 0.02139284
Iteration 22 RMS(Cart)= 0.00081959 RMS(Int)= 0.02125802
Iteration 23 RMS(Cart)= 0.00080385 RMS(Int)= 0.02112578
Iteration 24 RMS(Cart)= 0.00078862 RMS(Int)= 0.02099605
Iteration 25 RMS(Cart)= 0.00077386 RMS(Int)= 0.02086875
Iteration 26 RMS(Cart)= 0.00075957 RMS(Int)= 0.02074380
Iteration 27 RMS(Cart)= 0.00074571 RMS(Int)= 0.02062113
Iteration 28 RMS(Cart)= 0.00073227 RMS(Int)= 0.02050066
Iteration 29 RMS(Cart)= 0.00071924 RMS(Int)= 0.02038235
Iteration 30 RMS(Cart)= 0.00070659 RMS(Int)= 0.02026611
Iteration 31 RMS(Cart)= 0.00069431 RMS(Int)= 0.02015189
Iteration 32 RMS(Cart)= 0.00068239 RMS(Int)= 0.02003963
Iteration 33 RMS(Cart)= 0.00067081 RMS(Int)= 0.01992928
Iteration 34 RMS(Cart)= 0.00065955 RMS(Int)= 0.01982078
Iteration 35 RMS(Cart)= 0.00064861 RMS(Int)= 0.01971408
Iteration 36 RMS(Cart)= 0.00063797 RMS(Int)= 0.01960913
Iteration 37 RMS(Cart)= 0.00062762 RMS(Int)= 0.01950588
Iteration 38 RMS(Cart)= 0.00061755 RMS(Int)= 0.01940429
Iteration 39 RMS(Cart)= 0.00060775 RMS(Int)= 0.01930431
Iteration 40 RMS(Cart)= 0.00059821 RMS(Int)= 0.01920590
Iteration 41 RMS(Cart)= 0.00058891 RMS(Int)= 0.01910902
Iteration 42 RMS(Cart)= 0.00057986 RMS(Int)= 0.01901363
Iteration 43 RMS(Cart)= 0.00057104 RMS(Int)= 0.01891969
Iteration 44 RMS(Cart)= 0.00056244 RMS(Int)= 0.01882716
Iteration 45 RMS(Cart)= 0.00055406 RMS(Int)= 0.01873601
Iteration 46 RMS(Cart)= 0.00054588 RMS(Int)= 0.01864621
Iteration 47 RMS(Cart)= 0.00053790 RMS(Int)= 0.01855772
Iteration 48 RMS(Cart)= 0.00053012 RMS(Int)= 0.01847051
Iteration 49 RMS(Cart)= 0.00052253 RMS(Int)= 0.01838455
Iteration 50 RMS(Cart)= 0.00051512 RMS(Int)= 0.01829980
Iteration 51 RMS(Cart)= 0.00050788 RMS(Int)= 0.01821625
Iteration 52 RMS(Cart)= 0.00050081 RMS(Int)= 0.01813386
Iteration 53 RMS(Cart)= 0.00049391 RMS(Int)= 0.01805261
Iteration 54 RMS(Cart)= 0.00048716 RMS(Int)= 0.01797246
Iteration 55 RMS(Cart)= 0.00048057 RMS(Int)= 0.01789341
Iteration 56 RMS(Cart)= 0.00047412 RMS(Int)= 0.01781541
Iteration 57 RMS(Cart)= 0.00046782 RMS(Int)= 0.01773844
Iteration 58 RMS(Cart)= 0.00046166 RMS(Int)= 0.01766249
Iteration 59 RMS(Cart)= 0.00045563 RMS(Int)= 0.01758754
Iteration 60 RMS(Cart)= 0.00044974 RMS(Int)= 0.01751355
Iteration 61 RMS(Cart)= 0.00044397 RMS(Int)= 0.01744051
Iteration 62 RMS(Cart)= 0.00043832 RMS(Int)= 0.01736840
Iteration 63 RMS(Cart)= 0.00043280 RMS(Int)= 0.01729720
Iteration 64 RMS(Cart)= 0.00042739 RMS(Int)= 0.01722688
Iteration 65 RMS(Cart)= 0.00042209 RMS(Int)= 0.01715744
Iteration 66 RMS(Cart)= 0.00041690 RMS(Int)= 0.01708886
Iteration 67 RMS(Cart)= 0.00041182 RMS(Int)= 0.01702111
Iteration 68 RMS(Cart)= 0.00040684 RMS(Int)= 0.01695417
Iteration 69 RMS(Cart)= 0.00040196 RMS(Int)= 0.01688805
Iteration 70 RMS(Cart)= 0.00039718 RMS(Int)= 0.01682270
Iteration 71 RMS(Cart)= 0.00039249 RMS(Int)= 0.01675813
Iteration 72 RMS(Cart)= 0.00038789 RMS(Int)= 0.01669432
Iteration 73 RMS(Cart)= 0.00038339 RMS(Int)= 0.01663124
Iteration 74 RMS(Cart)= 0.00037897 RMS(Int)= 0.01656889
Iteration 75 RMS(Cart)= 0.00037464 RMS(Int)= 0.01650726
Iteration 76 RMS(Cart)= 0.00037039 RMS(Int)= 0.01644632
Iteration 77 RMS(Cart)= 0.00036622 RMS(Int)= 0.01638607
Iteration 78 RMS(Cart)= 0.00036212 RMS(Int)= 0.01632650
Iteration 79 RMS(Cart)= 0.00035811 RMS(Int)= 0.01626758
Iteration 80 RMS(Cart)= 0.00035416 RMS(Int)= 0.01620931
Iteration 81 RMS(Cart)= 0.00035029 RMS(Int)= 0.01615168
Iteration 82 RMS(Cart)= 0.00034649 RMS(Int)= 0.01609468
Iteration 83 RMS(Cart)= 0.00034276 RMS(Int)= 0.01603829
Iteration 84 RMS(Cart)= 0.00033910 RMS(Int)= 0.01598250
Iteration 85 RMS(Cart)= 0.00033550 RMS(Int)= 0.01592730
Iteration 86 RMS(Cart)= 0.00033196 RMS(Int)= 0.01587269
Iteration 87 RMS(Cart)= 0.00032849 RMS(Int)= 0.01581864
Iteration 88 RMS(Cart)= 0.00032508 RMS(Int)= 0.01576516
Iteration 89 RMS(Cart)= 0.00032172 RMS(Int)= 0.01571223
Iteration 90 RMS(Cart)= 0.00031843 RMS(Int)= 0.01565984
Iteration 91 RMS(Cart)= 0.00031519 RMS(Int)= 0.01560799
Iteration 92 RMS(Cart)= 0.00031200 RMS(Int)= 0.01555666
Iteration 93 RMS(Cart)= 0.00030887 RMS(Int)= 0.01550584
Iteration 94 RMS(Cart)= 0.00030579 RMS(Int)= 0.01545553
Iteration 95 RMS(Cart)= 0.00030276 RMS(Int)= 0.01540572
Iteration 96 RMS(Cart)= 0.00029978 RMS(Int)= 0.01535640
Iteration 97 RMS(Cart)= 0.00029685 RMS(Int)= 0.01530756
Iteration 98 RMS(Cart)= 0.00029397 RMS(Int)= 0.01525919
Iteration 99 RMS(Cart)= 0.00029113 RMS(Int)= 0.01521130
Iteration100 RMS(Cart)= 0.00028834 RMS(Int)= 0.01516386
New curvilinear step not converged.
Iteration 1 RMS(Cart)= 0.01475153 RMS(Int)= 0.02172799
Iteration 2 RMS(Cart)= 0.00093596 RMS(Int)= 0.02157478
Iteration 3 RMS(Cart)= 0.00091607 RMS(Int)= 0.02142484
Iteration 4 RMS(Cart)= 0.00089689 RMS(Int)= 0.02127802
Iteration 5 RMS(Cart)= 0.00087837 RMS(Int)= 0.02113424
Iteration 6 RMS(Cart)= 0.00086050 RMS(Int)= 0.02099338
Iteration 7 RMS(Cart)= 0.00084324 RMS(Int)= 0.02085535
Iteration 8 RMS(Cart)= 0.00082655 RMS(Int)= 0.02072004
Iteration 9 RMS(Cart)= 0.00081042 RMS(Int)= 0.02058738
Iteration 10 RMS(Cart)= 0.00079481 RMS(Int)= 0.02045727
Iteration 11 RMS(Cart)= 0.00077971 RMS(Int)= 0.02032963
Iteration 12 RMS(Cart)= 0.00076509 RMS(Int)= 0.02020438
Iteration 13 RMS(Cart)= 0.00075092 RMS(Int)= 0.02008145
Iteration 14 RMS(Cart)= 0.00073719 RMS(Int)= 0.01996077
Iteration 15 RMS(Cart)= 0.00072388 RMS(Int)= 0.01984226
Iteration 16 RMS(Cart)= 0.00071098 RMS(Int)= 0.01972587
Iteration 17 RMS(Cart)= 0.00069846 RMS(Int)= 0.01961152
Iteration 18 RMS(Cart)= 0.00068630 RMS(Int)= 0.01949916
Iteration 19 RMS(Cart)= 0.00067450 RMS(Int)= 0.01938874
Iteration 20 RMS(Cart)= 0.00066304 RMS(Int)= 0.01928019
Iteration 21 RMS(Cart)= 0.00065191 RMS(Int)= 0.01917346
Iteration 22 RMS(Cart)= 0.00064109 RMS(Int)= 0.01906850
Iteration 23 RMS(Cart)= 0.00063056 RMS(Int)= 0.01896526
Iteration 24 RMS(Cart)= 0.00062033 RMS(Int)= 0.01886370
Iteration 25 RMS(Cart)= 0.00061037 RMS(Int)= 0.01876377
Iteration 26 RMS(Cart)= 0.00060068 RMS(Int)= 0.01866542
Iteration 27 RMS(Cart)= 0.00059125 RMS(Int)= 0.01856862
Iteration 28 RMS(Cart)= 0.00058207 RMS(Int)= 0.01847332
Iteration 29 RMS(Cart)= 0.00057312 RMS(Int)= 0.01837948
Iteration 30 RMS(Cart)= 0.00056440 RMS(Int)= 0.01828707
Iteration 31 RMS(Cart)= 0.00055591 RMS(Int)= 0.01819605
Iteration 32 RMS(Cart)= 0.00054763 RMS(Int)= 0.01810638
Iteration 33 RMS(Cart)= 0.00053955 RMS(Int)= 0.01801804
Iteration 34 RMS(Cart)= 0.00053168 RMS(Int)= 0.01793099
Iteration 35 RMS(Cart)= 0.00052399 RMS(Int)= 0.01784519
Iteration 36 RMS(Cart)= 0.00051649 RMS(Int)= 0.01776062
Iteration 37 RMS(Cart)= 0.00050917 RMS(Int)= 0.01767725
Iteration 38 RMS(Cart)= 0.00050203 RMS(Int)= 0.01759505
Iteration 39 RMS(Cart)= 0.00049505 RMS(Int)= 0.01751398
Iteration 40 RMS(Cart)= 0.00048823 RMS(Int)= 0.01743404
Iteration 41 RMS(Cart)= 0.00048157 RMS(Int)= 0.01735519
Iteration 42 RMS(Cart)= 0.00047506 RMS(Int)= 0.01727740
Iteration 43 RMS(Cart)= 0.00046870 RMS(Int)= 0.01720065
Iteration 44 RMS(Cart)= 0.00046248 RMS(Int)= 0.01712492
Iteration 45 RMS(Cart)= 0.00045640 RMS(Int)= 0.01705018
Iteration 46 RMS(Cart)= 0.00045045 RMS(Int)= 0.01697642
Iteration 47 RMS(Cart)= 0.00044464 RMS(Int)= 0.01690361
Iteration 48 RMS(Cart)= 0.00043894 RMS(Int)= 0.01683173
Iteration 49 RMS(Cart)= 0.00043337 RMS(Int)= 0.01676076
Iteration 50 RMS(Cart)= 0.00042792 RMS(Int)= 0.01669069
Iteration 51 RMS(Cart)= 0.00042258 RMS(Int)= 0.01662149
Iteration 52 RMS(Cart)= 0.00041735 RMS(Int)= 0.01655314
Iteration 53 RMS(Cart)= 0.00041224 RMS(Int)= 0.01648564
Iteration 54 RMS(Cart)= 0.00040722 RMS(Int)= 0.01641895
Iteration 55 RMS(Cart)= 0.00040231 RMS(Int)= 0.01635307
Iteration 56 RMS(Cart)= 0.00039750 RMS(Int)= 0.01628797
Iteration 57 RMS(Cart)= 0.00039278 RMS(Int)= 0.01622365
Iteration 58 RMS(Cart)= 0.00038815 RMS(Int)= 0.01616009
Iteration 59 RMS(Cart)= 0.00038362 RMS(Int)= 0.01609726
Iteration 60 RMS(Cart)= 0.00037918 RMS(Int)= 0.01603517
Iteration 61 RMS(Cart)= 0.00037482 RMS(Int)= 0.01597378
Iteration 62 RMS(Cart)= 0.00037054 RMS(Int)= 0.01591310
Iteration 63 RMS(Cart)= 0.00036635 RMS(Int)= 0.01585310
Iteration 64 RMS(Cart)= 0.00036224 RMS(Int)= 0.01579378
Iteration 65 RMS(Cart)= 0.00035820 RMS(Int)= 0.01573512
Iteration 66 RMS(Cart)= 0.00035424 RMS(Int)= 0.01567710
Iteration 67 RMS(Cart)= 0.00035035 RMS(Int)= 0.01561973
Iteration 68 RMS(Cart)= 0.00034653 RMS(Int)= 0.01556297
Iteration 69 RMS(Cart)= 0.00034278 RMS(Int)= 0.01550684
Iteration 70 RMS(Cart)= 0.00033910 RMS(Int)= 0.01545130
Iteration 71 RMS(Cart)= 0.00033549 RMS(Int)= 0.01539635
Iteration 72 RMS(Cart)= 0.00033194 RMS(Int)= 0.01534199
Iteration 73 RMS(Cart)= 0.00032845 RMS(Int)= 0.01528820
Iteration 74 RMS(Cart)= 0.00032502 RMS(Int)= 0.01523497
Iteration 75 RMS(Cart)= 0.00032166 RMS(Int)= 0.01518229
Iteration 76 RMS(Cart)= 0.00031835 RMS(Int)= 0.01513015
Iteration 77 RMS(Cart)= 0.00031510 RMS(Int)= 0.01507854
Iteration 78 RMS(Cart)= 0.00031190 RMS(Int)= 0.01502746
Iteration 79 RMS(Cart)= 0.00030876 RMS(Int)= 0.01497689
Iteration 80 RMS(Cart)= 0.00030567 RMS(Int)= 0.01492682
Iteration 81 RMS(Cart)= 0.00030263 RMS(Int)= 0.01487726
Iteration 82 RMS(Cart)= 0.00029964 RMS(Int)= 0.01482818
Iteration 83 RMS(Cart)= 0.00029671 RMS(Int)= 0.01477958
Iteration 84 RMS(Cart)= 0.00029382 RMS(Int)= 0.01473146
Iteration 85 RMS(Cart)= 0.00029097 RMS(Int)= 0.01468380
Iteration 86 RMS(Cart)= 0.00028818 RMS(Int)= 0.01463660
Iteration 87 RMS(Cart)= 0.00028542 RMS(Int)= 0.01458985
Iteration 88 RMS(Cart)= 0.00028272 RMS(Int)= 0.01454355
Iteration 89 RMS(Cart)= 0.00028005 RMS(Int)= 0.01449768
Iteration 90 RMS(Cart)= 0.00027743 RMS(Int)= 0.01445224
Iteration 91 RMS(Cart)= 0.00027484 RMS(Int)= 0.01440722
Iteration 92 RMS(Cart)= 0.00027230 RMS(Int)= 0.01436262
Iteration 93 RMS(Cart)= 0.00026980 RMS(Int)= 0.01431842
Iteration 94 RMS(Cart)= 0.00026733 RMS(Int)= 0.01427464
Iteration 95 RMS(Cart)= 0.00026491 RMS(Int)= 0.01423125
Iteration 96 RMS(Cart)= 0.00026252 RMS(Int)= 0.01418825
Iteration 97 RMS(Cart)= 0.00026016 RMS(Int)= 0.01414563
Iteration 98 RMS(Cart)= 0.00025784 RMS(Int)= 0.01410340
Iteration 99 RMS(Cart)= 0.00025556 RMS(Int)= 0.01406154
Iteration100 RMS(Cart)= 0.00025331 RMS(Int)= 0.01402005
New curvilinear step not converged.
Iteration 1 RMS(Cart)= 0.01275028 RMS(Int)= 0.01865781
Iteration 2 RMS(Cart)= 0.00067221 RMS(Int)= 0.01854847
Iteration 3 RMS(Cart)= 0.00066024 RMS(Int)= 0.01844108
Iteration 4 RMS(Cart)= 0.00064863 RMS(Int)= 0.01833558
Iteration 5 RMS(Cart)= 0.00063737 RMS(Int)= 0.01823190
Iteration 6 RMS(Cart)= 0.00062645 RMS(Int)= 0.01813000
Iteration 7 RMS(Cart)= 0.00061584 RMS(Int)= 0.01802983
Iteration 8 RMS(Cart)= 0.00060553 RMS(Int)= 0.01793132
Iteration 9 RMS(Cart)= 0.00059553 RMS(Int)= 0.01783445
Iteration 10 RMS(Cart)= 0.00058580 RMS(Int)= 0.01773915
Iteration 11 RMS(Cart)= 0.00057634 RMS(Int)= 0.01764539
Iteration 12 RMS(Cart)= 0.00056715 RMS(Int)= 0.01755313
Iteration 13 RMS(Cart)= 0.00055820 RMS(Int)= 0.01746232
Iteration 14 RMS(Cart)= 0.00054949 RMS(Int)= 0.01737293
Iteration 15 RMS(Cart)= 0.00054102 RMS(Int)= 0.01728491
Iteration 16 RMS(Cart)= 0.00053276 RMS(Int)= 0.01719823
Iteration 17 RMS(Cart)= 0.00052472 RMS(Int)= 0.01711286
Iteration 18 RMS(Cart)= 0.00051689 RMS(Int)= 0.01702877
Iteration 19 RMS(Cart)= 0.00050925 RMS(Int)= 0.01694591
Iteration 20 RMS(Cart)= 0.00050181 RMS(Int)= 0.01686427
Iteration 21 RMS(Cart)= 0.00049455 RMS(Int)= 0.01678380
Iteration 22 RMS(Cart)= 0.00048747 RMS(Int)= 0.01670449
Iteration 23 RMS(Cart)= 0.00048056 RMS(Int)= 0.01662630
Iteration 24 RMS(Cart)= 0.00047382 RMS(Int)= 0.01654920
Iteration 25 RMS(Cart)= 0.00046724 RMS(Int)= 0.01647317
Iteration 26 RMS(Cart)= 0.00046081 RMS(Int)= 0.01639819
Iteration 27 RMS(Cart)= 0.00045454 RMS(Int)= 0.01632423
Iteration 28 RMS(Cart)= 0.00044841 RMS(Int)= 0.01625126
Iteration 29 RMS(Cart)= 0.00044242 RMS(Int)= 0.01617927
Iteration 30 RMS(Cart)= 0.00043656 RMS(Int)= 0.01610823
Iteration 31 RMS(Cart)= 0.00043084 RMS(Int)= 0.01603813
Iteration 32 RMS(Cart)= 0.00042524 RMS(Int)= 0.01596893
Iteration 33 RMS(Cart)= 0.00041977 RMS(Int)= 0.01590062
Iteration 34 RMS(Cart)= 0.00041441 RMS(Int)= 0.01583318
Iteration 35 RMS(Cart)= 0.00040917 RMS(Int)= 0.01576659
Iteration 36 RMS(Cart)= 0.00040405 RMS(Int)= 0.01570084
Iteration 37 RMS(Cart)= 0.00039903 RMS(Int)= 0.01563590
Iteration 38 RMS(Cart)= 0.00039412 RMS(Int)= 0.01557176
Iteration 39 RMS(Cart)= 0.00038931 RMS(Int)= 0.01550840
Iteration 40 RMS(Cart)= 0.00038460 RMS(Int)= 0.01544581
Iteration 41 RMS(Cart)= 0.00037999 RMS(Int)= 0.01538397
Iteration 42 RMS(Cart)= 0.00037547 RMS(Int)= 0.01532286
Iteration 43 RMS(Cart)= 0.00037104 RMS(Int)= 0.01526248
Iteration 44 RMS(Cart)= 0.00036670 RMS(Int)= 0.01520279
Iteration 45 RMS(Cart)= 0.00036244 RMS(Int)= 0.01514381
Iteration 46 RMS(Cart)= 0.00035827 RMS(Int)= 0.01508549
Iteration 47 RMS(Cart)= 0.00035418 RMS(Int)= 0.01502785
Iteration 48 RMS(Cart)= 0.00035017 RMS(Int)= 0.01497085
Iteration 49 RMS(Cart)= 0.00034624 RMS(Int)= 0.01491450
Iteration 50 RMS(Cart)= 0.00034238 RMS(Int)= 0.01485877
Iteration 51 RMS(Cart)= 0.00033859 RMS(Int)= 0.01480366
Iteration 52 RMS(Cart)= 0.00033487 RMS(Int)= 0.01474916
Iteration 53 RMS(Cart)= 0.00033123 RMS(Int)= 0.01469524
Iteration 54 RMS(Cart)= 0.00032765 RMS(Int)= 0.01464191
Iteration 55 RMS(Cart)= 0.00032413 RMS(Int)= 0.01458915
Iteration 56 RMS(Cart)= 0.00032068 RMS(Int)= 0.01453695
Iteration 57 RMS(Cart)= 0.00031729 RMS(Int)= 0.01448530
Iteration 58 RMS(Cart)= 0.00031397 RMS(Int)= 0.01443420
Iteration 59 RMS(Cart)= 0.00031070 RMS(Int)= 0.01438362
Iteration 60 RMS(Cart)= 0.00030749 RMS(Int)= 0.01433357
Iteration 61 RMS(Cart)= 0.00030433 RMS(Int)= 0.01428403
Iteration 62 RMS(Cart)= 0.00030123 RMS(Int)= 0.01423499
Iteration 63 RMS(Cart)= 0.00029818 RMS(Int)= 0.01418646
Iteration 64 RMS(Cart)= 0.00029519 RMS(Int)= 0.01413840
Iteration 65 RMS(Cart)= 0.00029224 RMS(Int)= 0.01409083
Iteration 66 RMS(Cart)= 0.00028935 RMS(Int)= 0.01404373
Iteration 67 RMS(Cart)= 0.00028650 RMS(Int)= 0.01399709
Iteration 68 RMS(Cart)= 0.00028370 RMS(Int)= 0.01395090
Iteration 69 RMS(Cart)= 0.00028095 RMS(Int)= 0.01390517
Iteration 70 RMS(Cart)= 0.00027824 RMS(Int)= 0.01385987
Iteration 71 RMS(Cart)= 0.00027558 RMS(Int)= 0.01381501
Iteration 72 RMS(Cart)= 0.00027295 RMS(Int)= 0.01377057
Iteration 73 RMS(Cart)= 0.00027038 RMS(Int)= 0.01372655
Iteration 74 RMS(Cart)= 0.00026784 RMS(Int)= 0.01368295
Iteration 75 RMS(Cart)= 0.00026534 RMS(Int)= 0.01363975
Iteration 76 RMS(Cart)= 0.00026288 RMS(Int)= 0.01359695
Iteration 77 RMS(Cart)= 0.00026046 RMS(Int)= 0.01355455
Iteration 78 RMS(Cart)= 0.00025808 RMS(Int)= 0.01351253
Iteration 79 RMS(Cart)= 0.00025573 RMS(Int)= 0.01347089
Iteration 80 RMS(Cart)= 0.00025342 RMS(Int)= 0.01342963
Iteration 81 RMS(Cart)= 0.00025115 RMS(Int)= 0.01338874
Iteration 82 RMS(Cart)= 0.00024891 RMS(Int)= 0.01334822
Iteration 83 RMS(Cart)= 0.00024670 RMS(Int)= 0.01330805
Iteration 84 RMS(Cart)= 0.00024453 RMS(Int)= 0.01326824
Iteration 85 RMS(Cart)= 0.00024239 RMS(Int)= 0.01322877
Iteration 86 RMS(Cart)= 0.00024028 RMS(Int)= 0.01318965
Iteration 87 RMS(Cart)= 0.00023820 RMS(Int)= 0.01315087
Iteration 88 RMS(Cart)= 0.00023615 RMS(Int)= 0.01311242
Iteration 89 RMS(Cart)= 0.00023413 RMS(Int)= 0.01307430
Iteration 90 RMS(Cart)= 0.00023214 RMS(Int)= 0.01303650
Iteration 91 RMS(Cart)= 0.00023018 RMS(Int)= 0.01299902
Iteration 92 RMS(Cart)= 0.00022825 RMS(Int)= 0.01296186
Iteration 93 RMS(Cart)= 0.00022634 RMS(Int)= 0.01292500
Iteration 94 RMS(Cart)= 0.00022446 RMS(Int)= 0.01288845
Iteration 95 RMS(Cart)= 0.00022261 RMS(Int)= 0.01285220
Iteration 96 RMS(Cart)= 0.00022078 RMS(Int)= 0.01281625
Iteration 97 RMS(Cart)= 0.00021898 RMS(Int)= 0.01278060
Iteration 98 RMS(Cart)= 0.00021721 RMS(Int)= 0.01274523
Iteration 99 RMS(Cart)= 0.00021545 RMS(Int)= 0.01271015
Iteration100 RMS(Cart)= 0.00021372 RMS(Int)= 0.01267535
New curvilinear step not converged.
Iteration 1 RMS(Cart)= 0.06803689 RMS(Int)= 0.00642851
Iteration 2 RMS(Cart)= 0.03171961 RMS(Int)= 0.00145917
Iteration 3 RMS(Cart)= 0.00502607 RMS(Int)= 0.00042346
Iteration 4 RMS(Cart)= 0.00247902 RMS(Int)= 0.00008478
Iteration 5 RMS(Cart)= 0.00000285 RMS(Int)= 0.00008454
Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008454
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.42529 0.07640 0.00640 0.06601 0.03274 2.45802
R2 2.44410 0.09938 0.00869 0.10332 0.05016 2.49426
R3 3.13855 -0.08869 -0.00794 -0.17454 -0.07794 3.06062
R4 2.77156 -0.00362 0.00150 0.00703 0.00431 2.77587
R5 2.48395 -0.00204 0.00591 0.01888 0.01344 2.49739
R6 2.79425 -0.00662 0.00161 -0.00713 -0.00124 2.79301
R7 3.74690 0.02328 0.00078 0.00642 0.00353 3.75043
R8 1.98410 0.00398 0.00240 0.01557 0.00848 1.99259
R9 2.65187 0.00048 -0.00019 0.00009 -0.00016 2.65171
R10 2.65093 -0.00159 -0.00011 -0.00111 -0.00056 2.65037
R11 2.63476 0.00000 0.00013 0.00042 0.00030 2.63506
R12 2.05036 -0.00009 0.00000 -0.00023 -0.00009 2.05027
R13 2.63240 0.00088 0.00006 0.00086 0.00041 2.63281
R14 2.04483 0.00220 -0.00003 0.00071 0.00026 2.04509
R15 2.63815 0.00102 -0.00009 0.00015 -0.00003 2.63812
R16 2.05120 -0.00002 0.00001 -0.00004 -0.00001 2.05120
R17 2.63989 0.00033 0.00000 -0.00006 -0.00002 2.63987
R18 2.05087 0.00005 0.00002 0.00011 0.00006 2.05094
R19 2.05119 -0.00002 0.00001 0.00002 0.00002 2.05120
R20 2.64896 0.00038 -0.00009 0.00111 0.00035 2.64931
R21 2.65197 -0.00002 -0.00012 -0.00052 -0.00033 2.65165
R22 2.63336 0.00080 0.00004 0.00073 0.00033 2.63369
R23 2.05023 0.00030 0.00003 0.00029 0.00015 2.05038
R24 2.63702 0.00000 0.00005 -0.00014 0.00000 2.63702
R25 2.05156 0.00005 0.00005 0.00014 0.00011 2.05167
R26 2.63979 0.00019 0.00003 0.00046 0.00021 2.64000
R27 2.05111 0.00010 0.00000 0.00006 0.00003 2.05114
R28 2.63828 0.00048 -0.00003 0.00062 0.00022 2.63849
R29 2.05176 -0.00008 0.00000 -0.00025 -0.00010 2.05165
R30 2.05091 0.00003 0.00000 0.00002 0.00000 2.05091
A1 1.88951 0.13870 -0.01214 0.09794 0.02675 1.91625
A2 1.82334 0.05905 0.00221 0.07825 0.03304 1.85638
A3 2.20917 -0.02680 -0.00792 -0.09331 -0.04502 2.16415
A4 2.24384 -0.03208 0.00569 0.01605 0.01235 2.25619
A5 1.78490 -0.05694 -0.01001 -0.11575 -0.05680 1.72810
A6 2.09682 0.03683 0.01842 0.16204 0.08343 2.18025
A7 2.40141 0.02012 -0.00839 -0.04592 -0.02656 2.37484
A8 2.06662 0.00483 -0.00083 -0.00244 -0.00182 2.06480
A9 2.13489 -0.00663 0.00111 0.00321 0.00238 2.13727
A10 2.08163 0.00180 -0.00026 -0.00064 -0.00052 2.08111
A11 2.10129 -0.00121 0.00026 0.00033 0.00040 2.10168
A12 2.07594 0.00068 -0.00020 -0.00047 -0.00039 2.07555
A13 2.10595 0.00052 -0.00006 0.00015 0.00000 2.10595
A14 2.09658 -0.00048 0.00016 0.00100 0.00055 2.09713
A15 2.09110 -0.00058 0.00013 0.00022 0.00021 2.09132
A16 2.09543 0.00106 -0.00028 -0.00112 -0.00073 2.09470
A17 2.09538 -0.00002 -0.00009 -0.00006 -0.00012 2.09526
A18 2.09018 0.00003 0.00009 0.00015 0.00015 2.09032
A19 2.09762 0.00000 0.00001 -0.00008 -0.00003 2.09759
A20 2.10097 -0.00053 0.00000 -0.00064 -0.00025 2.10072
A21 2.08562 0.00043 0.00003 0.00072 0.00031 2.08594
A22 2.09659 0.00009 -0.00003 -0.00009 -0.00007 2.09653
A23 2.09046 0.00044 -0.00008 0.00001 -0.00008 2.09038
A24 2.09607 -0.00010 0.00007 0.00045 0.00025 2.09633
A25 2.09665 -0.00034 0.00001 -0.00047 -0.00018 2.09647
A26 2.10397 -0.00219 -0.00041 -0.00430 -0.00214 2.10183
A27 2.10149 0.00169 0.00044 0.00290 0.00159 2.10309
A28 2.07769 0.00049 -0.00002 0.00151 0.00058 2.07827
A29 2.10039 -0.00017 0.00001 -0.00059 -0.00022 2.10017
A30 2.08257 -0.00002 0.00006 0.00048 0.00026 2.08282
A31 2.10015 0.00020 -0.00008 0.00013 -0.00003 2.10013
A32 2.10283 -0.00022 0.00011 -0.00069 -0.00016 2.10267
A33 2.07845 0.00038 0.00004 0.00139 0.00060 2.07904
A34 2.10189 -0.00016 -0.00015 -0.00069 -0.00043 2.10145
A35 2.10077 -0.00049 -0.00003 -0.00137 -0.00058 2.10020
A36 2.08634 0.00042 0.00002 0.00103 0.00043 2.08677
A37 2.09603 0.00008 0.00002 0.00037 0.00017 2.09620
A38 2.09638 -0.00007 -0.00012 -0.00057 -0.00035 2.09603
A39 2.08996 0.00008 0.00008 0.00028 0.00020 2.09016
A40 2.09683 -0.00001 0.00004 0.00029 0.00015 2.09698
A41 2.08816 0.00047 0.00005 0.00171 0.00073 2.08889
A42 2.09753 -0.00029 -0.00004 -0.00108 -0.00047 2.09706
A43 2.09748 -0.00018 -0.00001 -0.00063 -0.00026 2.09722
A44 3.80716 -0.01086 0.04148 0.19918 0.12093 3.92808
A45 3.12781 -0.00015 -0.00021 -0.00571 -0.00250 3.12532
D1 0.02308 0.00411 -0.00114 0.02875 0.01041 0.03349
D2 3.04748 0.00437 -0.00073 0.04083 0.01554 3.06302
D3 -0.04026 0.00457 -0.00251 0.03548 0.01185 -0.02841
D4 3.11158 0.00306 -0.00297 0.00744 0.00002 3.11160
D5 -3.06148 0.00361 -0.00166 0.03299 0.01153 -3.04995
D6 0.09037 0.00210 -0.00212 0.00496 -0.00030 0.09006
D7 -0.83305 -0.00115 -0.00091 -0.01357 -0.00627 -0.83933
D8 2.31803 -0.00093 -0.00234 -0.03002 -0.01429 2.30374
D9 2.16324 0.00515 -0.00098 0.00253 -0.00003 2.16321
D10 -0.96886 0.00538 -0.00241 -0.01392 -0.00804 -0.97691
D11 -1.17996 0.00242 0.00041 0.02512 0.01041 -1.16955
D12 1.95280 0.00173 0.00125 0.03910 0.01683 1.96963
D13 1.97650 0.00075 -0.00041 -0.01587 -0.00670 1.96980
D14 -1.17393 0.00006 0.00043 -0.00190 -0.00027 -1.17421
D15 -3.13311 -0.00003 -0.00057 -0.00742 -0.00353 -3.13663
D16 0.01345 0.00006 -0.00081 -0.00984 -0.00474 0.00872
D17 -0.00071 -0.00030 0.00083 0.00854 0.00424 0.00353
D18 -3.13733 -0.00021 0.00059 0.00612 0.00303 -3.13430
D19 3.12443 0.00013 0.00076 0.01060 0.00501 3.12944
D20 -0.00381 -0.00002 0.00026 0.00255 0.00129 -0.00252
D21 -0.00759 0.00035 -0.00068 -0.00598 -0.00307 -0.01066
D22 -3.13583 0.00020 -0.00118 -0.01402 -0.00679 3.14056
D23 0.00991 0.00003 -0.00042 -0.00539 -0.00258 0.00733
D24 -3.13685 0.00003 -0.00032 -0.00370 -0.00180 -3.13865
D25 -3.13674 -0.00006 -0.00018 -0.00294 -0.00135 -3.13809
D26 -0.00031 -0.00007 -0.00008 -0.00125 -0.00057 -0.00088
D27 0.00674 -0.00012 0.00013 0.00029 0.00025 0.00699
D28 -3.13615 -0.00016 0.00000 -0.00132 -0.00053 -3.13669
D29 3.13495 0.00002 0.00063 0.00836 0.00398 3.13893
D30 -0.00795 -0.00003 0.00050 0.00676 0.00320 -0.00474
D31 -0.01079 0.00020 -0.00013 -0.00038 -0.00028 -0.01107
D32 3.13387 0.00002 0.00012 0.00186 0.00086 3.13473
D33 3.13599 0.00020 -0.00023 -0.00207 -0.00106 3.13493
D34 -0.00253 0.00002 0.00002 0.00016 0.00008 -0.00245
D35 0.00248 -0.00016 0.00028 0.00293 0.00145 0.00393
D36 3.14101 0.00002 0.00003 0.00070 0.00031 3.14131
D37 -3.13780 -0.00011 0.00042 0.00455 0.00224 -3.13557
D38 0.00072 0.00007 0.00017 0.00231 0.00109 0.00181
D39 3.12588 -0.00041 0.00021 0.00938 0.00396 3.12984
D40 -0.00280 -0.00048 0.00030 0.00744 0.00327 0.00047
D41 -0.00699 0.00026 -0.00062 -0.00441 -0.00239 -0.00938
D42 -3.13567 0.00019 -0.00054 -0.00635 -0.00308 -3.13875
D43 -3.11695 0.00013 -0.00026 -0.01219 -0.00514 -3.12209
D44 0.01825 0.00021 -0.00046 -0.01152 -0.00508 0.01317
D45 0.01594 -0.00056 0.00056 0.00155 0.00118 0.01712
D46 -3.13205 -0.00048 0.00036 0.00222 0.00125 -3.13080
D47 -0.00756 0.00024 0.00035 0.00469 0.00223 -0.00533
D48 -3.13960 -0.00007 0.00017 0.00071 0.00045 -3.13915
D49 3.12099 0.00031 0.00027 0.00666 0.00292 3.12392
D50 -0.01106 0.00000 0.00009 0.00267 0.00115 -0.00990
D51 -0.01036 0.00037 -0.00023 0.00108 0.00020 -0.01016
D52 3.13556 0.00016 -0.00021 -0.00027 -0.00032 3.13525
D53 3.13772 0.00029 -0.00003 0.00040 0.00013 3.13784
D54 0.00045 0.00007 -0.00001 -0.00096 -0.00039 0.00006
D55 0.01325 -0.00043 -0.00001 -0.00202 -0.00082 0.01243
D56 -3.13415 -0.00017 -0.00010 -0.00197 -0.00088 -3.13504
D57 -3.13795 -0.00012 0.00017 0.00198 0.00096 -3.13698
D58 -0.00216 0.00014 0.00009 0.00204 0.00090 -0.00126
D59 -0.00430 0.00013 -0.00005 -0.00086 -0.00039 -0.00469
D60 -3.14009 -0.00014 0.00004 -0.00091 -0.00033 -3.14042
D61 3.13294 0.00034 -0.00007 0.00050 0.00013 3.13308
D62 -0.00284 0.00008 0.00002 0.00045 0.00019 -0.00265
Item Value Threshold Converged?
Maximum Force 0.138697 0.000450 NO
RMS Force 0.019861 0.000300 NO
Maximum Displacement 0.406210 0.001800 NO
RMS Displacement 0.107183 0.001200 NO
Predicted change in Energy=-2.161039D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.361175 2.420977 -0.218074
2 6 0 -0.854531 1.223056 -0.203958
3 6 0 0.731584 1.401682 0.070741
4 8 0 -0.403522 3.313317 -0.048425
5 6 0 0.785921 2.721224 0.119557
6 1 0 1.551770 3.430007 0.270986
7 6 0 -1.653761 -0.007589 -0.270991
8 6 0 -2.762984 -0.127740 0.580025
9 6 0 -1.346514 -1.057750 -1.148381
10 6 0 -3.548786 -1.279428 0.557296
11 1 0 -2.999960 0.690599 1.251807
12 6 0 -2.129236 -2.210242 -1.161855
13 1 0 -0.493766 -0.974692 -1.809523
14 6 0 -3.229722 -2.326419 -0.309256
15 1 0 -4.406034 -1.360030 1.218223
16 1 0 -1.879326 -3.018391 -1.841808
17 1 0 -3.836989 -3.225994 -0.323225
18 6 0 1.697592 0.290958 0.203396
19 6 0 1.626723 -0.584969 1.295738
20 6 0 2.696230 0.096466 -0.762960
21 6 0 2.529901 -1.640063 1.411566
22 1 0 0.854553 -0.440099 2.044085
23 6 0 3.593529 -0.966193 -0.649424
24 1 0 2.758099 0.780413 -1.603867
25 6 0 3.510902 -1.839222 0.437061
26 1 0 2.462247 -2.312075 2.261242
27 1 0 4.357970 -1.109256 -1.406974
28 1 0 4.208891 -2.665410 0.527029
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.300731 0.000000
3 C 2.345638 1.619608 0.000000
4 O 1.319906 2.144012 2.226436 0.000000
5 C 2.194121 2.245051 1.321563 1.339241 0.000000
6 H 3.121309 3.299468 2.197022 1.984642 1.054433
7 C 2.446700 1.468928 2.791541 3.555426 3.681169
8 C 3.016287 2.466064 3.848442 4.219346 4.574206
9 C 3.601003 2.517153 3.442899 4.604928 4.520574
10 C 4.368047 3.755122 5.074116 5.599365 5.914941
11 H 2.800067 2.646815 3.978063 3.912895 4.442784
12 C 4.788406 3.785495 4.769652 5.893006 5.870223
13 H 3.849113 2.745557 3.268642 4.636445 4.361048
14 C 5.102700 4.272165 5.452988 6.313641 6.464362
15 H 5.062621 4.616071 5.944653 6.282092 6.694782
16 H 5.700151 4.660755 5.478297 6.744238 6.625231
17 H 6.166765 5.357548 6.514787 7.390994 7.545645
18 C 3.751089 2.747376 1.477997 3.689545 2.596992
19 C 4.500541 3.416822 2.499735 4.596227 3.608499
20 C 4.707736 3.766908 2.501694 4.524063 3.364145
21 C 5.855616 4.718236 3.779413 5.939067 4.871507
22 H 4.267618 3.277309 2.702104 4.477665 3.701687
23 C 6.017314 4.977599 3.783675 5.886580 4.697983
24 H 4.645459 3.899586 2.701304 4.339452 3.259819
25 C 6.505047 5.370798 4.285120 6.488996 5.322030
26 H 6.570186 5.438325 4.646018 6.722516 5.721100
27 H 6.825295 5.835846 4.651787 6.639022 5.455493
28 H 7.579719 6.425944 5.370390 7.573023 6.395200
6 7 8 9 10
6 H 0.000000
7 C 4.731410 0.000000
8 C 5.600908 1.403225 0.000000
9 C 5.527623 1.402516 2.420474 0.000000
10 C 6.948124 2.427911 1.394413 2.794366 0.000000
11 H 5.402279 2.149101 1.084955 3.398752 2.159760
12 C 6.885873 2.423096 2.787938 1.393224 2.415993
13 H 5.283380 2.155912 3.402443 1.082214 3.876577
14 C 7.505717 2.803941 2.417200 2.420769 1.396032
15 H 7.703061 3.409085 2.150686 3.879801 1.085447
16 H 7.603825 3.403421 3.873240 2.146822 3.400999
17 H 8.584530 3.889388 3.401253 3.403620 2.155806
18 C 3.143161 3.397903 4.495987 3.593452 5.487790
19 C 4.144366 3.680977 4.471111 3.877806 5.273848
20 C 3.673054 4.378959 5.626446 4.221912 6.529655
21 C 5.288031 4.795727 5.567155 4.681775 6.149006
22 H 4.313666 3.440681 3.915050 3.926580 4.722755
23 C 4.933813 5.347540 6.528385 4.966021 7.250307
24 H 3.462752 4.675683 6.006370 4.520415 6.977849
25 C 5.624105 5.525393 6.504711 5.169025 7.082869
26 H 6.145047 5.353913 5.907694 5.263604 6.332639
27 H 5.594213 6.216514 7.457850 5.710575 8.148872
28 H 6.654319 6.486257 7.419543 6.021137 7.880572
11 12 13 14 15
11 H 0.000000
12 C 3.872829 0.000000
13 H 4.292545 2.149610 0.000000
14 C 3.404719 1.396958 3.400503 0.000000
15 H 2.486615 3.401682 4.962013 2.156574 0.000000
16 H 4.958113 1.085309 2.469317 2.156643 4.300954
17 H 4.303608 2.156727 4.295880 1.085451 2.486301
18 C 4.829687 4.771218 3.233537 5.602847 6.403896
19 C 4.799501 4.773731 3.780345 5.403121 6.082836
20 C 6.071150 5.363314 3.524024 6.418187 7.515891
21 C 6.003072 5.353051 4.467739 6.050253 6.944278
22 H 4.094320 4.723818 4.117530 5.077177 5.403897
23 C 7.059302 5.878799 4.248750 6.965822 8.224124
24 H 6.427922 5.746776 3.700988 6.868946 7.991902
25 C 7.032435 5.874125 4.672464 6.799291 7.969801
26 H 6.314326 5.727973 5.205548 6.245492 7.011958
27 H 8.027935 6.584535 4.870267 7.762702 9.152176
28 H 7.984712 6.575055 5.516610 7.493146 8.740635
16 17 18 19 20
16 H 0.000000
17 H 2.486290 0.000000
18 C 5.284789 6.578592 0.000000
19 C 5.296992 6.280781 1.401957 0.000000
20 C 5.639323 7.342687 1.403192 2.417941 0.000000
21 C 5.650267 6.786897 2.425130 1.393689 2.787788
22 H 5.405725 5.947768 2.152509 1.085015 3.399879
23 C 5.965353 7.773397 2.429467 2.792367 1.395450
24 H 5.999437 7.822182 2.151846 3.398822 1.085696
25 C 5.969778 7.516161 2.807198 2.420869 2.418808
26 H 6.015244 6.869868 3.405174 2.147834 3.873193
27 H 6.537411 8.533021 3.410499 3.878046 2.151721
28 H 6.542352 8.110078 3.892489 3.403929 3.402966
21 22 23 24 25
21 C 0.000000
22 H 2.155640 0.000000
23 C 2.415178 3.877339 0.000000
24 H 3.873451 4.291934 2.158597 0.000000
25 C 1.397029 3.405329 1.396230 3.405084 0.000000
26 H 1.085416 2.477122 3.400467 4.958839 2.156596
27 H 3.401142 4.963015 1.085689 2.483789 2.156581
28 H 2.157023 4.301750 2.156398 4.303396 1.085296
26 27 28
26 H 0.000000
27 H 4.300739 0.000000
28 H 2.486585 2.486807 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.253070 2.521461 -0.135956
2 6 0 -0.802335 1.301427 -0.151944
3 6 0 0.802905 1.405548 0.036446
4 8 0 -0.247393 3.367959 -0.016771
5 6 0 0.920761 2.720949 0.085015
6 1 0 1.725646 3.393004 0.196054
7 6 0 -1.660068 0.109216 -0.177996
8 6 0 -2.725866 0.036348 0.731841
9 6 0 -1.449746 -0.949918 -1.073011
10 6 0 -3.564151 -1.077813 0.749464
11 1 0 -2.887966 0.861621 1.417242
12 6 0 -2.284494 -2.065067 -1.046317
13 1 0 -0.631186 -0.903167 -1.779383
14 6 0 -3.341307 -2.134376 -0.135365
15 1 0 -4.387097 -1.121902 1.455871
16 1 0 -2.109465 -2.880720 -1.740558
17 1 0 -3.989380 -3.004956 -0.118177
18 6 0 1.722297 0.250916 0.114018
19 6 0 1.670359 -0.625852 1.206750
20 6 0 2.656988 0.015104 -0.905636
21 6 0 2.528739 -1.721943 1.271055
22 1 0 0.947441 -0.449031 1.996295
23 6 0 3.509031 -1.088263 -0.843317
24 1 0 2.704710 0.699351 -1.747221
25 6 0 3.445181 -1.961568 0.244213
26 1 0 2.476273 -2.394043 2.121735
27 1 0 4.223824 -1.262879 -1.641627
28 1 0 4.108075 -2.819430 0.294339
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6275426 0.3919531 0.2731601
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1066.7205258888 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1066.7054649039 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.641440895 A.U. after 13 cycles
Convg = 0.5556D-08 -V/T = 2.0067
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1829136448D+00 E2= -0.1031381236D+00
alpha-beta T2 = 0.9253954991D+00 E2= -0.5417681477D+00
beta-beta T2 = 0.1829136448D+00 E2= -0.1031381236D+00
E2(B2PLYPD) = -0.7480443948D+00 E(B2PLYPD) = -0.70738948528972D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.55D-03 Max=4.27D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=6.72D-04 Max=2.06D-02
LinEq1: Iter= 2 NonCon= 1 RMS=3.84D-04 Max=1.30D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.26D-04 Max=8.97D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.16D-04 Max=3.36D-03
LinEq1: Iter= 5 NonCon= 1 RMS=4.76D-05 Max=1.11D-03
LinEq1: Iter= 6 NonCon= 1 RMS=1.89D-05 Max=4.92D-04
LinEq1: Iter= 7 NonCon= 1 RMS=8.06D-06 Max=1.58D-04
LinEq1: Iter= 8 NonCon= 1 RMS=2.53D-06 Max=8.43D-05
LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-06 Max=6.40D-05
LinEq1: Iter= 10 NonCon= 1 RMS=6.04D-07 Max=2.18D-05
LinEq1: Iter= 11 NonCon= 1 RMS=3.56D-07 Max=1.27D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.04D-07 Max=1.74D-06
LinEq1: Iter= 13 NonCon= 1 RMS=3.78D-08 Max=7.89D-07
LinEq1: Iter= 14 NonCon= 1 RMS=2.03D-08 Max=4.38D-07
LinEq1: Iter= 15 NonCon= 1 RMS=8.46D-09 Max=1.96D-07
LinEq1: Iter= 16 NonCon= 1 RMS=3.32D-09 Max=8.78D-08
LinEq1: Iter= 17 NonCon= 1 RMS=1.35D-09 Max=3.41D-08
LinEq1: Iter= 18 NonCon= 1 RMS=4.91D-10 Max=1.76D-08
LinEq1: Iter= 19 NonCon= 1 RMS=2.79D-10 Max=1.08D-08
LinEq1: Iter= 20 NonCon= 1 RMS=1.10D-10 Max=2.76D-09
LinEq1: Iter= 21 NonCon= 0 RMS=4.31D-11 Max=9.82D-10
Linear equations converged to 1.000D-10 1.000D-09 after 21 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.047215373 -0.028746019 -0.010294662
2 6 0.070905533 0.004267688 0.016262298
3 6 -0.067730893 -0.049530490 -0.015259193
4 8 0.014084132 0.039119710 0.004328639
5 6 0.012141229 0.013689804 0.000882297
6 1 0.018847403 0.009194314 0.003708760
7 6 -0.001793814 0.001657042 0.001147554
8 6 -0.001567876 0.000160887 0.000028641
9 6 0.002741740 0.001581633 0.002675715
10 6 0.000140700 0.000474202 0.000173930
11 1 -0.000000496 -0.000124005 -0.000139800
12 6 -0.000338345 -0.000945794 -0.000117301
13 1 0.002045249 0.000813018 -0.000966676
14 6 -0.000119373 -0.000022260 -0.000630410
15 1 0.000104632 -0.000047744 0.000079324
16 1 -0.000145791 -0.000055369 -0.000030503
17 1 0.000100130 -0.000037174 -0.000057475
18 6 0.000586473 0.008999691 -0.001267395
19 6 -0.002488042 -0.000551122 -0.000741059
20 6 -0.000374932 0.000531809 -0.000215271
21 6 -0.000338035 -0.001332716 -0.000055512
22 1 -0.000025329 0.000275268 0.000245487
23 6 0.000463349 0.000466540 0.000064007
24 1 -0.000142316 -0.000374153 -0.000241268
25 6 0.000137626 0.000659165 0.000364449
26 1 0.000153759 -0.000062533 0.000005304
27 1 -0.000143127 -0.000020944 0.000038619
28 1 -0.000028216 -0.000040446 0.000011503
-------------------------------------------------------------------
Cartesian Forces: Max 0.070905533 RMS 0.014804413
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.063043334 RMS 0.008375833
Search for a local minimum.
Step number 6 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 3 4 5 6
DE= -1.69D-02 DEPred=-2.16D-02 R= 7.83D-01
SS= 1.41D+00 RLast= 2.03D-01 DXNew= 7.1352D-01 6.0860D-01
Trust test= 7.83D-01 RLast= 2.03D-01 DXMaxT set to 6.09D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00244 0.00568 0.01056 0.01449 0.01471
Eigenvalues --- 0.01566 0.01860 0.01908 0.02034 0.02048
Eigenvalues --- 0.02089 0.02090 0.02108 0.02110 0.02123
Eigenvalues --- 0.02128 0.02130 0.02135 0.02140 0.02141
Eigenvalues --- 0.02146 0.02156 0.02156 0.02160 0.03988
Eigenvalues --- 0.04248 0.10517 0.15999 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16005 0.21995 0.21999 0.22000
Eigenvalues --- 0.22000 0.22797 0.23484 0.23488 0.24981
Eigenvalues --- 0.24994 0.25510 0.28408 0.35323 0.35350
Eigenvalues --- 0.35355 0.35358 0.35358 0.35388 0.35393
Eigenvalues --- 0.35406 0.35437 0.35543 0.38197 0.38847
Eigenvalues --- 0.41279 0.41505 0.41836 0.41846 0.44916
Eigenvalues --- 0.45264 0.45478 0.45572 0.45848 0.46231
Eigenvalues --- 0.46373 0.46676 0.46840 0.62339 0.77262
Eigenvalues --- 0.80740 0.95614 3.093791000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-3.57870000D-02 EMin= 2.44344148D-03
Quartic linear search produced a step of 0.47718.
Iteration 1 RMS(Cart)= 0.01264816 RMS(Int)= 0.04044279
Iteration 2 RMS(Cart)= 0.00178190 RMS(Int)= 0.03987435
Iteration 3 RMS(Cart)= 0.00169066 RMS(Int)= 0.03932885
Iteration 4 RMS(Cart)= 0.00160444 RMS(Int)= 0.03880544
Iteration 5 RMS(Cart)= 0.00151877 RMS(Int)= 0.05336782
SLEqS1 Cycle: 2 Max:0.285261 RMS:0.644618E-01 Conv:0.257473
New curvilinear step failed, DQL= 3.13D+00 SP=-9.64D-01.
Iteration 1 RMS(Cart)= 0.01148848 RMS(Int)= 0.03670188
Iteration 2 RMS(Cart)= 0.00135051 RMS(Int)= 0.03625588
Iteration 3 RMS(Cart)= 0.00129294 RMS(Int)= 0.03582449
Iteration 4 RMS(Cart)= 0.00123714 RMS(Int)= 0.03540783
Iteration 5 RMS(Cart)= 0.00117585 RMS(Int)= 0.27020897
New curvilinear step failed, DQL= 3.15D+00 SP=-3.64D-01.
Iteration 1 RMS(Cart)= 0.01033842 RMS(Int)= 0.03297525
Iteration 2 RMS(Cart)= 0.00098683 RMS(Int)= 0.03263603
Iteration 3 RMS(Cart)= 0.00095278 RMS(Int)= 0.03230559
Iteration 4 RMS(Cart)= 0.00091868 RMS(Int)= 0.03198712
Iteration 5 RMS(Cart)= 0.00083901 RMS(Int)= 0.26956931
New curvilinear step failed, DQL= 3.15D+00 SP=-3.98D-01.
Iteration 1 RMS(Cart)= 0.00920158 RMS(Int)= 0.02926951
Iteration 2 RMS(Cart)= 0.00067503 RMS(Int)= 0.02902635
Iteration 3 RMS(Cart)= 0.00065729 RMS(Int)= 0.02878792
Iteration 4 RMS(Cart)= 0.00063862 RMS(Int)= 0.26923564
New curvilinear step failed, DQL= 3.14D+00 SP=-4.31D-01.
Iteration 1 RMS(Cart)= 0.00808353 RMS(Int)= 0.02559972
Iteration 2 RMS(Cart)= 0.00036295 RMS(Int)= 0.02546905
Iteration 3 RMS(Cart)= 0.00035586 RMS(Int)= 0.02534096
Iteration 4 RMS(Cart)= 0.00034882 RMS(Int)= 0.26855519
New curvilinear step failed, DQL= 3.14D+00 SP=-4.83D-01.
Iteration 1 RMS(Cart)= 0.00738547 RMS(Int)= 0.02205894
Iteration 2 RMS(Cart)= 0.00023652 RMS(Int)= 0.02198041
Iteration 3 RMS(Cart)= 0.00023319 RMS(Int)= 0.02190299
Iteration 4 RMS(Cart)= 0.00022992 RMS(Int)= 0.02182666
Iteration 5 RMS(Cart)= 0.00022667 RMS(Int)= 0.02175153
Iteration 6 RMS(Cart)= 0.00022270 RMS(Int)= 0.26847546
New curvilinear step failed, DQL= 3.14D+00 SP=-5.57D-01.
Iteration 1 RMS(Cart)= 0.00686992 RMS(Int)= 0.01862145
Iteration 2 RMS(Cart)= 0.00017836 RMS(Int)= 0.01856770
Iteration 3 RMS(Cart)= 0.00017642 RMS(Int)= 0.01851452
Iteration 4 RMS(Cart)= 0.00017452 RMS(Int)= 0.01846193
Iteration 5 RMS(Cart)= 0.00017263 RMS(Int)= 0.01840989
Iteration 6 RMS(Cart)= 0.00017077 RMS(Int)= 0.01835843
Iteration 7 RMS(Cart)= 0.00016889 RMS(Int)= 0.01830754
Iteration 8 RMS(Cart)= 0.00016694 RMS(Int)= 0.26858093
New curvilinear step failed, DQL= 3.14D+00 SP=-6.37D-01.
Iteration 1 RMS(Cart)= 0.00637707 RMS(Int)= 0.01529271
Iteration 2 RMS(Cart)= 0.00011611 RMS(Int)= 0.01526175
Iteration 3 RMS(Cart)= 0.00011524 RMS(Int)= 0.01523101
Iteration 4 RMS(Cart)= 0.00011439 RMS(Int)= 0.01520051
Iteration 5 RMS(Cart)= 0.00011354 RMS(Int)= 0.01517023
Iteration 6 RMS(Cart)= 0.00011270 RMS(Int)= 0.01514017
Iteration 7 RMS(Cart)= 0.00011187 RMS(Int)= 0.01511033
Iteration 8 RMS(Cart)= 0.00011105 RMS(Int)= 0.01508071
Iteration 9 RMS(Cart)= 0.00011023 RMS(Int)= 0.01505132
Iteration 10 RMS(Cart)= 0.00010941 RMS(Int)= 0.01502213
Iteration 11 RMS(Cart)= 0.00010860 RMS(Int)= 0.01499317
Iteration 12 RMS(Cart)= 0.00010778 RMS(Int)= 0.01496442
Iteration 13 RMS(Cart)= 0.00010694 RMS(Int)= 0.01493592
Iteration 14 RMS(Cart)= 0.00010593 RMS(Int)= 0.26857329
New curvilinear step failed, DQL= 3.14D+00 SP=-7.22D-01.
Iteration 1 RMS(Cart)= 0.00591259 RMS(Int)= 0.01215369
Iteration 2 RMS(Cart)= 0.00006554 RMS(Int)= 0.01213871
Iteration 3 RMS(Cart)= 0.00006524 RMS(Int)= 0.01212379
Iteration 4 RMS(Cart)= 0.00006494 RMS(Int)= 0.01210895
Iteration 5 RMS(Cart)= 0.00006464 RMS(Int)= 0.01209417
Iteration 6 RMS(Cart)= 0.00006434 RMS(Int)= 0.01207946
Iteration 7 RMS(Cart)= 0.00006405 RMS(Int)= 0.01206482
Iteration 8 RMS(Cart)= 0.00006376 RMS(Int)= 0.01205025
Iteration 9 RMS(Cart)= 0.00006347 RMS(Int)= 0.01203574
Iteration 10 RMS(Cart)= 0.00006318 RMS(Int)= 0.01202129
Iteration 11 RMS(Cart)= 0.00006290 RMS(Int)= 0.01200691
Iteration 12 RMS(Cart)= 0.00006261 RMS(Int)= 0.01199260
Iteration 13 RMS(Cart)= 0.00006233 RMS(Int)= 0.01197835
Iteration 14 RMS(Cart)= 0.00006205 RMS(Int)= 0.01196416
Iteration 15 RMS(Cart)= 0.00006177 RMS(Int)= 0.01195004
Iteration 16 RMS(Cart)= 0.00006149 RMS(Int)= 0.01193598
Iteration 17 RMS(Cart)= 0.00006122 RMS(Int)= 0.01192198
Iteration 18 RMS(Cart)= 0.00006094 RMS(Int)= 0.01190805
Iteration 19 RMS(Cart)= 0.00006067 RMS(Int)= 0.01189418
Iteration 20 RMS(Cart)= 0.00006040 RMS(Int)= 0.01188037
Iteration 21 RMS(Cart)= 0.00006013 RMS(Int)= 0.01186662
Iteration 22 RMS(Cart)= 0.00005986 RMS(Int)= 0.01185294
Iteration 23 RMS(Cart)= 0.00005958 RMS(Int)= 0.01183931
Iteration 24 RMS(Cart)= 0.00005931 RMS(Int)= 0.01182575
Iteration 25 RMS(Cart)= 0.00005903 RMS(Int)= 0.01181226
Iteration 26 RMS(Cart)= 0.00005874 RMS(Int)= 0.01179884
Iteration 27 RMS(Cart)= 0.00005837 RMS(Int)= 0.26853897
Iteration 28 RMS(Cart)= 0.00262423 RMS(Int)= 0.01118254
Iteration 29 RMS(Cart)= 0.00004633 RMS(Int)= 0.01117198
Iteration 30 RMS(Cart)= 0.00004616 RMS(Int)= 0.01116146
Iteration 31 RMS(Cart)= 0.00004599 RMS(Int)= 0.01115097
Iteration 32 RMS(Cart)= 0.00004582 RMS(Int)= 0.01114053
Iteration 33 RMS(Cart)= 0.00004565 RMS(Int)= 0.01113012
Iteration 34 RMS(Cart)= 0.00004549 RMS(Int)= 0.01111975
Iteration 35 RMS(Cart)= 0.00004532 RMS(Int)= 0.01110941
Iteration 36 RMS(Cart)= 0.00004516 RMS(Int)= 0.01109912
Iteration 37 RMS(Cart)= 0.00004499 RMS(Int)= 0.01108886
Iteration 38 RMS(Cart)= 0.00004483 RMS(Int)= 0.01107864
Iteration 39 RMS(Cart)= 0.00004467 RMS(Int)= 0.01106845
Iteration 40 RMS(Cart)= 0.00004451 RMS(Int)= 0.01105830
Iteration 41 RMS(Cart)= 0.00004435 RMS(Int)= 0.01104819
Iteration 42 RMS(Cart)= 0.00004419 RMS(Int)= 0.01103812
Iteration 43 RMS(Cart)= 0.00004403 RMS(Int)= 0.01102807
Iteration 44 RMS(Cart)= 0.00004388 RMS(Int)= 0.01101807
Iteration 45 RMS(Cart)= 0.00004372 RMS(Int)= 0.01100810
Iteration 46 RMS(Cart)= 0.00004356 RMS(Int)= 0.01099817
Iteration 47 RMS(Cart)= 0.00004341 RMS(Int)= 0.01098827
Iteration 48 RMS(Cart)= 0.00004326 RMS(Int)= 0.01097840
Iteration 49 RMS(Cart)= 0.00004311 RMS(Int)= 0.01096858
Iteration 50 RMS(Cart)= 0.00004295 RMS(Int)= 0.01095878
Iteration 51 RMS(Cart)= 0.00004280 RMS(Int)= 0.01094902
Iteration 52 RMS(Cart)= 0.00004265 RMS(Int)= 0.01093929
Iteration 53 RMS(Cart)= 0.00004250 RMS(Int)= 0.01092960
Iteration 54 RMS(Cart)= 0.00004236 RMS(Int)= 0.01091994
Iteration 55 RMS(Cart)= 0.00004221 RMS(Int)= 0.01091032
Iteration 56 RMS(Cart)= 0.00004206 RMS(Int)= 0.01090073
Iteration 57 RMS(Cart)= 0.00004192 RMS(Int)= 0.01089117
Iteration 58 RMS(Cart)= 0.00004177 RMS(Int)= 0.01088164
Iteration 59 RMS(Cart)= 0.00004163 RMS(Int)= 0.01087215
Iteration 60 RMS(Cart)= 0.00004148 RMS(Int)= 0.01086269
Iteration 61 RMS(Cart)= 0.00004134 RMS(Int)= 0.01085326
Iteration 62 RMS(Cart)= 0.00004120 RMS(Int)= 0.01084387
Iteration 63 RMS(Cart)= 0.00004106 RMS(Int)= 0.01083450
Iteration 64 RMS(Cart)= 0.00004092 RMS(Int)= 0.01082517
Iteration 65 RMS(Cart)= 0.00004078 RMS(Int)= 0.01081587
Iteration 66 RMS(Cart)= 0.00004064 RMS(Int)= 0.01080660
Iteration 67 RMS(Cart)= 0.00004050 RMS(Int)= 0.01079737
Iteration 68 RMS(Cart)= 0.00004036 RMS(Int)= 0.01078816
Iteration 69 RMS(Cart)= 0.00004023 RMS(Int)= 0.01077899
Iteration 70 RMS(Cart)= 0.00004009 RMS(Int)= 0.01076984
Iteration 71 RMS(Cart)= 0.00003996 RMS(Int)= 0.01076073
Iteration 72 RMS(Cart)= 0.00003982 RMS(Int)= 0.01075165
Iteration 73 RMS(Cart)= 0.00003969 RMS(Int)= 0.01074260
Iteration 74 RMS(Cart)= 0.00003955 RMS(Int)= 0.01073358
Iteration 75 RMS(Cart)= 0.00003942 RMS(Int)= 0.01072459
Iteration 76 RMS(Cart)= 0.00003929 RMS(Int)= 0.01071563
Iteration 77 RMS(Cart)= 0.00003916 RMS(Int)= 0.01070669
Iteration 78 RMS(Cart)= 0.00003903 RMS(Int)= 0.01069779
Iteration 79 RMS(Cart)= 0.00003890 RMS(Int)= 0.01068892
Iteration 80 RMS(Cart)= 0.00003877 RMS(Int)= 0.01068008
Iteration 81 RMS(Cart)= 0.00003864 RMS(Int)= 0.01067127
Iteration 82 RMS(Cart)= 0.00003851 RMS(Int)= 0.01066248
Iteration 83 RMS(Cart)= 0.00003838 RMS(Int)= 0.01065373
Iteration 84 RMS(Cart)= 0.00003826 RMS(Int)= 0.01064501
Iteration 85 RMS(Cart)= 0.00003813 RMS(Int)= 0.01063631
Iteration 86 RMS(Cart)= 0.00003800 RMS(Int)= 0.01062764
Iteration 87 RMS(Cart)= 0.00003788 RMS(Int)= 0.01061900
Iteration 88 RMS(Cart)= 0.00003775 RMS(Int)= 0.01061039
Iteration 89 RMS(Cart)= 0.00003762 RMS(Int)= 0.01060181
Iteration 90 RMS(Cart)= 0.00003750 RMS(Int)= 0.01059326
Iteration 91 RMS(Cart)= 0.00003737 RMS(Int)= 0.01058473
Iteration 92 RMS(Cart)= 0.00003725 RMS(Int)= 0.01057624
Iteration 93 RMS(Cart)= 0.00003712 RMS(Int)= 0.01056777
Iteration 94 RMS(Cart)= 0.00003699 RMS(Int)= 0.01055934
Iteration 95 RMS(Cart)= 0.00003686 RMS(Int)= 0.01055093
Iteration 96 RMS(Cart)= 0.00003674 RMS(Int)= 0.01054256
Iteration 97 RMS(Cart)= 0.00003644 RMS(Int)= 0.26850261
Iteration 98 RMS(Cart)= 0.00226209 RMS(Int)= 0.01003902
Iteration 99 RMS(Cart)= 0.00002929 RMS(Int)= 0.01003235
Iteration100 RMS(Cart)= 0.00002921 RMS(Int)= 0.01002569
New curvilinear step not converged.
Iteration 1 RMS(Cart)= 0.00548370 RMS(Int)= 0.00939303
Iteration 2 RMS(Cart)= 0.00003117 RMS(Int)= 0.00938709
Iteration 3 RMS(Cart)= 0.00003109 RMS(Int)= 0.00938117
Iteration 4 RMS(Cart)= 0.00003102 RMS(Int)= 0.00937526
Iteration 5 RMS(Cart)= 0.00003094 RMS(Int)= 0.00936937
Iteration 6 RMS(Cart)= 0.00003086 RMS(Int)= 0.00936349
Iteration 7 RMS(Cart)= 0.00003078 RMS(Int)= 0.00935763
Iteration 8 RMS(Cart)= 0.00003070 RMS(Int)= 0.00935178
Iteration 9 RMS(Cart)= 0.00003063 RMS(Int)= 0.00934595
Iteration 10 RMS(Cart)= 0.00003055 RMS(Int)= 0.00934013
Iteration 11 RMS(Cart)= 0.00003047 RMS(Int)= 0.00933433
Iteration 12 RMS(Cart)= 0.00003040 RMS(Int)= 0.00932854
Iteration 13 RMS(Cart)= 0.00003032 RMS(Int)= 0.00932276
Iteration 14 RMS(Cart)= 0.00003025 RMS(Int)= 0.00931700
Iteration 15 RMS(Cart)= 0.00003017 RMS(Int)= 0.00931125
Iteration 16 RMS(Cart)= 0.00003010 RMS(Int)= 0.00930552
Iteration 17 RMS(Cart)= 0.00003002 RMS(Int)= 0.00929980
Iteration 18 RMS(Cart)= 0.00002995 RMS(Int)= 0.00929410
Iteration 19 RMS(Cart)= 0.00002987 RMS(Int)= 0.00928841
Iteration 20 RMS(Cart)= 0.00002980 RMS(Int)= 0.00928273
Iteration 21 RMS(Cart)= 0.00002973 RMS(Int)= 0.00927707
Iteration 22 RMS(Cart)= 0.00002965 RMS(Int)= 0.00927142
Iteration 23 RMS(Cart)= 0.00002958 RMS(Int)= 0.00926579
Iteration 24 RMS(Cart)= 0.00002951 RMS(Int)= 0.00926017
Iteration 25 RMS(Cart)= 0.00002944 RMS(Int)= 0.00925456
Iteration 26 RMS(Cart)= 0.00002936 RMS(Int)= 0.00924897
Iteration 27 RMS(Cart)= 0.00002929 RMS(Int)= 0.00924339
Iteration 28 RMS(Cart)= 0.00002922 RMS(Int)= 0.00923783
Iteration 29 RMS(Cart)= 0.00002915 RMS(Int)= 0.00923227
Iteration 30 RMS(Cart)= 0.00002908 RMS(Int)= 0.00922673
Iteration 31 RMS(Cart)= 0.00002901 RMS(Int)= 0.00922121
Iteration 32 RMS(Cart)= 0.00002894 RMS(Int)= 0.00921570
Iteration 33 RMS(Cart)= 0.00002887 RMS(Int)= 0.00921020
Iteration 34 RMS(Cart)= 0.00002880 RMS(Int)= 0.00920471
Iteration 35 RMS(Cart)= 0.00002873 RMS(Int)= 0.00919924
Iteration 36 RMS(Cart)= 0.00002866 RMS(Int)= 0.00919378
Iteration 37 RMS(Cart)= 0.00002859 RMS(Int)= 0.00918834
Iteration 38 RMS(Cart)= 0.00002852 RMS(Int)= 0.00918291
Iteration 39 RMS(Cart)= 0.00002845 RMS(Int)= 0.00917749
Iteration 40 RMS(Cart)= 0.00002838 RMS(Int)= 0.00917208
Iteration 41 RMS(Cart)= 0.00002831 RMS(Int)= 0.00916669
Iteration 42 RMS(Cart)= 0.00002824 RMS(Int)= 0.00916131
Iteration 43 RMS(Cart)= 0.00002818 RMS(Int)= 0.00915594
Iteration 44 RMS(Cart)= 0.00002811 RMS(Int)= 0.00915059
Iteration 45 RMS(Cart)= 0.00002804 RMS(Int)= 0.00914525
Iteration 46 RMS(Cart)= 0.00002797 RMS(Int)= 0.00913992
Iteration 47 RMS(Cart)= 0.00002791 RMS(Int)= 0.00913460
Iteration 48 RMS(Cart)= 0.00002784 RMS(Int)= 0.00912930
Iteration 49 RMS(Cart)= 0.00002777 RMS(Int)= 0.00912401
Iteration 50 RMS(Cart)= 0.00002770 RMS(Int)= 0.00911873
Iteration 51 RMS(Cart)= 0.00002764 RMS(Int)= 0.00911347
Iteration 52 RMS(Cart)= 0.00002757 RMS(Int)= 0.00910822
Iteration 53 RMS(Cart)= 0.00002750 RMS(Int)= 0.00910298
Iteration 54 RMS(Cart)= 0.00002744 RMS(Int)= 0.00909775
Iteration 55 RMS(Cart)= 0.00002737 RMS(Int)= 0.00909254
Iteration 56 RMS(Cart)= 0.00002730 RMS(Int)= 0.00908734
Iteration 57 RMS(Cart)= 0.00002724 RMS(Int)= 0.00908215
Iteration 58 RMS(Cart)= 0.00002717 RMS(Int)= 0.00907697
Iteration 59 RMS(Cart)= 0.00002710 RMS(Int)= 0.00907181
Iteration 60 RMS(Cart)= 0.00002703 RMS(Int)= 0.00906667
Iteration 61 RMS(Cart)= 0.00002695 RMS(Int)= 0.00906153
Iteration 62 RMS(Cart)= 0.00002686 RMS(Int)= 0.26851495
Iteration 63 RMS(Cart)= 0.00009486 RMS(Int)= 0.26850189
Iteration 64 RMS(Cart)= 0.00238636 RMS(Int)= 0.00868172
Iteration 65 RMS(Cart)= 0.00006458 RMS(Int)= 0.00866934
Iteration 66 RMS(Cart)= 0.00006432 RMS(Int)= 0.00865700
Iteration 67 RMS(Cart)= 0.00006406 RMS(Int)= 0.00864471
Iteration 68 RMS(Cart)= 0.00006381 RMS(Int)= 0.00863247
Iteration 69 RMS(Cart)= 0.00006356 RMS(Int)= 0.00862028
Iteration 70 RMS(Cart)= 0.00006331 RMS(Int)= 0.00860813
Iteration 71 RMS(Cart)= 0.00006306 RMS(Int)= 0.00859604
Iteration 72 RMS(Cart)= 0.00006281 RMS(Int)= 0.00858399
Iteration 73 RMS(Cart)= 0.00006256 RMS(Int)= 0.00857199
Iteration 74 RMS(Cart)= 0.00006232 RMS(Int)= 0.00856003
Iteration 75 RMS(Cart)= 0.00006208 RMS(Int)= 0.00854812
Iteration 76 RMS(Cart)= 0.00006183 RMS(Int)= 0.00853626
Iteration 77 RMS(Cart)= 0.00006159 RMS(Int)= 0.00852445
Iteration 78 RMS(Cart)= 0.00006135 RMS(Int)= 0.00851267
Iteration 79 RMS(Cart)= 0.00006112 RMS(Int)= 0.00850095
Iteration 80 RMS(Cart)= 0.00006088 RMS(Int)= 0.00848927
Iteration 81 RMS(Cart)= 0.00006064 RMS(Int)= 0.00847764
Iteration 82 RMS(Cart)= 0.00006041 RMS(Int)= 0.00846605
Iteration 83 RMS(Cart)= 0.00006018 RMS(Int)= 0.00845450
Iteration 84 RMS(Cart)= 0.00005995 RMS(Int)= 0.00844300
Iteration 85 RMS(Cart)= 0.00005971 RMS(Int)= 0.00843154
Iteration 86 RMS(Cart)= 0.00005948 RMS(Int)= 0.00842013
Iteration 87 RMS(Cart)= 0.00005926 RMS(Int)= 0.00840876
Iteration 88 RMS(Cart)= 0.00005903 RMS(Int)= 0.00839744
Iteration 89 RMS(Cart)= 0.00005880 RMS(Int)= 0.00838615
Iteration 90 RMS(Cart)= 0.00005857 RMS(Int)= 0.00837491
Iteration 91 RMS(Cart)= 0.00005835 RMS(Int)= 0.00836372
Iteration 92 RMS(Cart)= 0.00005812 RMS(Int)= 0.00835257
Iteration 93 RMS(Cart)= 0.00005790 RMS(Int)= 0.00834146
Iteration 94 RMS(Cart)= 0.00005767 RMS(Int)= 0.00833039
Iteration 95 RMS(Cart)= 0.00005744 RMS(Int)= 0.00831937
Iteration 96 RMS(Cart)= 0.00005721 RMS(Int)= 0.00830839
Iteration 97 RMS(Cart)= 0.00005698 RMS(Int)= 0.00829745
Iteration 98 RMS(Cart)= 0.00005674 RMS(Int)= 0.00828656
Iteration 99 RMS(Cart)= 0.00005648 RMS(Int)= 0.00827570
Iteration100 RMS(Cart)= 0.00005616 RMS(Int)= 0.26832948
New curvilinear step not converged.
Iteration 1 RMS(Cart)= 0.10178409 RMS(Int)= 0.26499621
Iteration 2 RMS(Cart)= 0.02656198 RMS(Int)= 0.25971976
Iteration 3 RMS(Cart)= 0.04000444 RMS(Int)= 0.27064862
Iteration 4 RMS(Cart)= 0.06853234 RMS(Int)= 0.27329799
Iteration 5 RMS(Cart)= 0.11573136 RMS(Int)= 0.29170388
Iteration 6 RMS(Cart)= 0.18963109 RMS(Int)= 0.35410991
Iteration 7 RMS(Cart)= 0.30784344 RMS(Int)= 0.55288653
Iteration 8 RMS(Cart)= 0.52216525 RMS(Int)= 1.04341892
Iteration 9 RMS(Cart)= 0.94165237 RMS(Int)= 2.08971987
Iteration 10 RMS(Cart)= 1.79529583 RMS(Int)= 4.22976144
Iteration 11 RMS(Cart)= 3.49099084 RMS(Int)= 8.57671078
Iteration 12 RMS(Cart)= 7.25797745 RMS(Int)= 17.39379001
Iteration 13 RMS(Cart)= 15.47775621 RMS(Int)= 35.44607890
Iteration 14 RMS(Cart)= 32.30944674 RMS(Int)= 72.23380663
Iteration 15 RMS(Cart)= 67.38054476 RMS(Int)=147.07894340
Iteration 16 RMS(Cart)=140.67624911 RMS(Int)=299.24785303
Iteration 17 RMS(Cart)=293.98841583 RMS(Int)=608.40610038
Iteration 18 RMS(Cart)=613.98529568 RMS(Int)=************
Iteration 19 RMS(Cart)=************ RMS(Int)=************
Iteration 20 RMS(Cart)=************ RMS(Int)=************
Iteration 21 RMS(Cart)=************ RMS(Int)=************
Iteration 22 RMS(Cart)=************ RMS(Int)=************
Iteration 23 RMS(Cart)=************ RMS(Int)=************
Iteration 24 RMS(Cart)=************ RMS(Int)=************
Iteration 25 RMS(Cart)=************ RMS(Int)=************
Iteration 26 RMS(Cart)=************ RMS(Int)=************
Iteration 27 RMS(Cart)=************ RMS(Int)=************
Iteration 28 RMS(Cart)=************ RMS(Int)=************
Iteration 29 RMS(Cart)=************ RMS(Int)=************
Iteration 30 RMS(Cart)=************ RMS(Int)=************
Iteration 31 RMS(Cart)=************ RMS(Int)=************
Iteration 32 RMS(Cart)=************ RMS(Int)=************
Iteration 33 RMS(Cart)=************ RMS(Int)=************
Iteration 34 RMS(Cart)=************ RMS(Int)=************
Iteration 35 RMS(Cart)=************ RMS(Int)=************
Iteration 36 RMS(Cart)=************ RMS(Int)=************
Iteration 37 RMS(Cart)=************ RMS(Int)=************
Iteration 38 RMS(Cart)=************ RMS(Int)=************
Iteration 39 RMS(Cart)=************ RMS(Int)=************
Iteration 40 RMS(Cart)=************ RMS(Int)=************
Iteration 41 RMS(Cart)=************ RMS(Int)=************
Iteration 42 RMS(Cart)=************ RMS(Int)=************
Iteration 43 RMS(Cart)=************ RMS(Int)=************
Iteration 44 RMS(Cart)=************ RMS(Int)=************
Iteration 45 RMS(Cart)=************ RMS(Int)=************
Iteration 46 RMS(Cart)=************ RMS(Int)=************
Iteration 47 RMS(Cart)=************ RMS(Int)=************
Iteration 48 RMS(Cart)=************ RMS(Int)=************
Iteration 49 RMS(Cart)=************ RMS(Int)=************
Iteration 50 RMS(Cart)=************ RMS(Int)=************
Iteration 51 RMS(Cart)=************ RMS(Int)=************
Iteration 52 RMS(Cart)=************ RMS(Int)=************
Iteration 53 RMS(Cart)=************ RMS(Int)=************
Iteration 54 RMS(Cart)=************ RMS(Int)=************
Iteration 55 RMS(Cart)=************ RMS(Int)=************
Iteration 56 RMS(Cart)=************ RMS(Int)=************
Iteration 57 RMS(Cart)=************ RMS(Int)=************
Iteration 58 RMS(Cart)=************ RMS(Int)=************
Iteration 59 RMS(Cart)=************ RMS(Int)=************
Iteration 60 RMS(Cart)=************ RMS(Int)=************
Iteration 61 RMS(Cart)=************ RMS(Int)=************
Iteration 62 RMS(Cart)=************ RMS(Int)=************
Iteration 63 RMS(Cart)=************ RMS(Int)=************
Iteration 64 RMS(Cart)=************ RMS(Int)=************
Iteration 65 RMS(Cart)=************ RMS(Int)=************
Iteration 66 RMS(Cart)=************ RMS(Int)=************
Iteration 67 RMS(Cart)=************ RMS(Int)=************
Iteration 68 RMS(Cart)=************ RMS(Int)=************
Iteration 69 RMS(Cart)=************ RMS(Int)=************
Iteration 70 RMS(Cart)=************ RMS(Int)=************
Iteration 71 RMS(Cart)=************ RMS(Int)=************
Iteration 72 RMS(Cart)=************ RMS(Int)=************
Iteration 73 RMS(Cart)=************ RMS(Int)=************
Iteration 74 RMS(Cart)=************ RMS(Int)=************
Iteration 75 RMS(Cart)=************ RMS(Int)=************
Iteration 76 RMS(Cart)=************ RMS(Int)=************
Iteration 77 RMS(Cart)=************ RMS(Int)=************
Iteration 78 RMS(Cart)=************ RMS(Int)=************
Iteration 79 RMS(Cart)=************ RMS(Int)=************
Iteration 80 RMS(Cart)=************ RMS(Int)=************
Iteration 81 RMS(Cart)=************ RMS(Int)=************
Iteration 82 RMS(Cart)=************ RMS(Int)=************
Iteration 83 RMS(Cart)=************ RMS(Int)=************
Iteration 84 RMS(Cart)=************ RMS(Int)=************
Iteration 85 RMS(Cart)=************ RMS(Int)=************
Iteration 86 RMS(Cart)=************ RMS(Int)=************
Iteration 87 RMS(Cart)=************ RMS(Int)=************
Iteration 88 RMS(Cart)=************ RMS(Int)=************
Iteration 89 RMS(Cart)=************ RMS(Int)=************
Iteration 90 RMS(Cart)=************ RMS(Int)=************
Iteration 91 RMS(Cart)=************ RMS(Int)=************
Iteration 92 RMS(Cart)=************ RMS(Int)=************
Iteration 93 RMS(Cart)=************ RMS(Int)=************
Iteration 94 RMS(Cart)=************ RMS(Int)=************
Iteration 95 RMS(Cart)=************ RMS(Int)=************
Iteration 96 RMS(Cart)=************ RMS(Int)=************
Iteration 97 RMS(Cart)=************ RMS(Int)=************
Iteration 98 RMS(Cart)=************ RMS(Int)=************
Iteration 99 RMS(Cart)=************ RMS(Int)=************
Iteration100 RMS(Cart)=************ RMS(Int)=************
Old curvilinear step not converged, using linear step
TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.45802 0.01562 0.01562 0.05011 0.07301 2.53104
R2 2.49426 0.05337 0.02394 0.12563 0.15275 2.64701
R3 3.06062 -0.06304 -0.03719 -0.28523 -0.31705 2.74357
R4 2.77587 -0.00363 0.00206 0.00395 0.00909 2.78496
R5 2.49739 0.02210 0.00641 0.08888 0.10538 2.60277
R6 2.79301 -0.00802 -0.00059 -0.01381 -0.00549 2.78752
R7 3.75043 0.02083 0.00169 0.09719 0.11630 3.86673
R8 1.99259 0.00419 0.00405 0.06990 0.08043 2.07302
R9 2.65171 0.00044 -0.00007 -0.00008 0.00152 2.65323
R10 2.65037 -0.00165 -0.00027 -0.00414 -0.00409 2.64629
R11 2.63506 -0.00012 0.00014 0.00072 0.00352 2.63857
R12 2.05027 -0.00018 -0.00004 -0.00062 -0.00035 2.04992
R13 2.63281 0.00080 0.00020 0.00229 0.00540 2.63821
R14 2.04509 0.00226 0.00012 0.00539 0.00633 2.05142
R15 2.63812 0.00104 -0.00002 0.00154 0.00195 2.64007
R16 2.05120 -0.00003 0.00000 -0.00002 0.00107 2.05226
R17 2.63987 0.00027 -0.00001 0.00034 0.00192 2.64179
R18 2.05094 0.00003 0.00003 0.00023 0.00063 2.05157
R19 2.05120 -0.00002 0.00001 0.00001 0.00221 2.05342
R20 2.64931 0.00025 0.00017 0.00028 0.00332 2.65263
R21 2.65165 -0.00038 -0.00016 -0.00214 0.00016 2.65181
R22 2.63369 0.00056 0.00016 0.00143 0.00989 2.64358
R23 2.05038 0.00022 0.00007 0.00075 0.00244 2.05282
R24 2.63702 -0.00012 0.00000 -0.00016 0.00929 2.64631
R25 2.05167 -0.00006 0.00005 0.00015 0.00305 2.05472
R26 2.64000 0.00013 0.00010 0.00061 0.00373 2.64373
R27 2.05114 0.00003 0.00001 0.00004 0.00252 2.05365
R28 2.63849 0.00041 0.00010 0.00085 0.00407 2.64256
R29 2.05165 -0.00012 -0.00005 -0.00052 0.00125 2.05291
R30 2.05091 0.00001 0.00000 -0.00002 0.00698 2.05789
A1 1.91625 0.01464 0.01276 -0.12374 -0.10747 1.80878
A2 1.85638 0.02426 0.01577 0.11422 0.13317 1.98956
A3 2.16415 -0.00878 -0.02148 -0.10308 -0.12217 2.04198
A4 2.25619 -0.01530 0.00590 -0.00695 -0.00704 2.24915
A5 1.72810 0.00388 -0.02711 0.06453 0.02835 1.75644
A6 2.18025 0.00206 0.03981 0.09026 0.13603 2.31628
A7 2.37484 -0.00594 -0.01268 -0.15477 -0.16439 2.21045
A8 2.06480 0.00553 -0.00087 0.01368 0.01348 2.07827
A9 2.13727 -0.00747 0.00113 -0.01786 -0.01661 2.12066
A10 2.08111 0.00194 -0.00025 0.00418 0.00313 2.08424
A11 2.10168 -0.00133 0.00019 -0.00308 -0.00211 2.09957
A12 2.07555 0.00068 -0.00019 0.00103 0.00009 2.07564
A13 2.10595 0.00065 0.00000 0.00204 0.00202 2.10797
A14 2.09713 -0.00055 0.00026 -0.00057 -0.00030 2.09684
A15 2.09132 -0.00052 0.00010 -0.00202 -0.00258 2.08874
A16 2.09470 0.00108 -0.00035 0.00264 0.00291 2.09761
A17 2.09526 0.00004 -0.00006 0.00015 0.00018 2.09544
A18 2.09032 -0.00003 0.00007 0.00015 0.00095 2.09127
A19 2.09759 -0.00001 -0.00001 -0.00030 -0.00113 2.09647
A20 2.10072 -0.00050 -0.00012 -0.00189 -0.00122 2.09950
A21 2.08594 0.00039 0.00015 0.00191 0.00218 2.08812
A22 2.09653 0.00011 -0.00003 -0.00002 -0.00097 2.09556
A23 2.09038 0.00041 -0.00004 0.00126 0.00035 2.09073
A24 2.09633 -0.00009 0.00012 0.00024 0.00044 2.09676
A25 2.09647 -0.00032 -0.00009 -0.00149 -0.00078 2.09569
A26 2.10183 -0.00171 -0.00102 -0.00915 -0.00889 2.09294
A27 2.10309 0.00074 0.00076 0.00421 0.00603 2.10912
A28 2.07827 0.00097 0.00028 0.00493 0.00286 2.08112
A29 2.10017 -0.00042 -0.00011 -0.00202 -0.00066 2.09951
A30 2.08282 0.00010 0.00012 0.00095 -0.00123 2.08159
A31 2.10013 0.00032 -0.00001 0.00110 0.00192 2.10204
A32 2.10267 -0.00057 -0.00008 -0.00272 -0.00196 2.10071
A33 2.07904 0.00046 0.00029 0.00297 0.00058 2.07962
A34 2.10145 0.00011 -0.00021 -0.00024 0.00139 2.10284
A35 2.10020 -0.00049 -0.00028 -0.00247 -0.00137 2.09883
A36 2.08677 0.00040 0.00020 0.00208 0.00379 2.09056
A37 2.09620 0.00009 0.00008 0.00044 -0.00240 2.09380
A38 2.09603 0.00004 -0.00017 -0.00056 0.00083 2.09687
A39 2.09016 -0.00003 0.00009 0.00014 0.00125 2.09141
A40 2.09698 -0.00001 0.00007 0.00043 -0.00207 2.09491
A41 2.08889 0.00048 0.00035 0.00301 0.00040 2.08929
A42 2.09706 -0.00027 -0.00022 -0.00177 -0.00060 2.09646
A43 2.09722 -0.00020 -0.00013 -0.00122 0.00021 2.09743
A44 3.92808 -0.01392 0.05770 -0.07041 -0.13154 3.79654
A45 3.12532 0.00000 -0.00119 -0.00026 -3.10061 0.02471
D1 0.03349 -0.00178 0.00497 -0.07391 -0.06951 -0.03602
D2 3.06302 -0.00096 0.00741 -0.03589 -0.02653 3.03648
D3 -0.02841 0.00155 0.00566 -0.02048 -0.00737 -0.03579
D4 3.11160 0.00162 0.00001 -0.00839 -0.01186 3.09974
D5 -3.04995 -0.00012 0.00550 -0.05353 -0.04834 -3.09829
D6 0.09006 -0.00006 -0.00015 -0.04143 -0.05282 0.03724
D7 -0.83933 0.00012 -0.00299 0.00277 0.00204 -0.83728
D8 2.30374 0.00053 -0.00682 0.00105 -0.00400 2.29975
D9 2.16321 0.00389 -0.00001 0.05553 0.06000 2.22321
D10 -0.97691 0.00430 -0.00384 0.05381 0.05396 -0.92295
D11 -1.16955 0.00159 0.00497 0.02148 0.03476 -1.13479
D12 1.96963 0.00094 0.00803 0.01918 0.03546 2.00509
D13 1.96980 0.00169 -0.00320 0.03908 0.02957 1.99937
D14 -1.17421 0.00104 -0.00013 0.03678 0.03028 -1.14393
D15 -3.13663 0.00002 -0.00168 -0.00309 -0.00512 3.14143
D16 0.00872 0.00016 -0.00226 -0.00220 -0.00483 0.00389
D17 0.00353 -0.00038 0.00202 -0.00145 0.00077 0.00430
D18 -3.13430 -0.00024 0.00145 -0.00055 0.00107 -3.13324
D19 3.12944 0.00002 0.00239 0.00536 0.00800 3.13744
D20 -0.00252 -0.00010 0.00062 -0.00097 -0.00016 -0.00268
D21 -0.01066 0.00044 -0.00147 0.00362 0.00193 -0.00874
D22 3.14056 0.00031 -0.00324 -0.00271 -0.00623 3.13433
D23 0.00733 0.00005 -0.00123 -0.00198 -0.00330 0.00403
D24 -3.13865 0.00006 -0.00086 -0.00091 -0.00188 -3.14053
D25 -3.13809 -0.00009 -0.00064 -0.00289 -0.00361 3.14149
D26 -0.00088 -0.00008 -0.00027 -0.00182 -0.00218 -0.00306
D27 0.00699 -0.00016 0.00012 -0.00240 -0.00211 0.00488
D28 -3.13669 -0.00018 -0.00025 -0.00354 -0.00364 -3.14032
D29 3.13893 -0.00005 0.00190 0.00391 0.00606 -3.13820
D30 -0.00474 -0.00007 0.00153 0.00277 0.00453 -0.00021
D31 -0.01107 0.00023 -0.00013 0.00323 0.00314 -0.00793
D32 3.13473 0.00002 0.00041 0.00125 0.00168 3.13641
D33 3.13493 0.00022 -0.00051 0.00216 0.00170 3.13664
D34 -0.00245 0.00001 0.00004 0.00018 0.00024 -0.00221
D35 0.00393 -0.00018 0.00069 -0.00106 -0.00044 0.00349
D36 3.14131 0.00003 0.00015 0.00093 0.00102 -3.14085
D37 -3.13557 -0.00016 0.00107 0.00009 0.00109 -3.13448
D38 0.00181 0.00005 0.00052 0.00207 0.00256 0.00437
D39 3.12984 -0.00027 0.00189 0.00132 0.00266 3.13250
D40 0.00047 -0.00040 0.00156 -0.00177 -0.00063 -0.00016
D41 -0.00938 0.00036 -0.00114 0.00358 0.00197 -0.00741
D42 -3.13875 0.00024 -0.00147 0.00050 -0.00132 -3.14007
D43 -3.12209 -0.00002 -0.00246 -0.00709 -0.00902 -3.13112
D44 0.01317 0.00011 -0.00242 -0.00465 -0.00685 0.00632
D45 0.01712 -0.00067 0.00056 -0.00938 -0.00834 0.00877
D46 -3.13080 -0.00053 0.00060 -0.00693 -0.00617 -3.13697
D47 -0.00533 0.00018 0.00106 0.00471 0.00613 0.00080
D48 -3.13915 -0.00012 0.00022 -0.00152 -0.00097 -3.14012
D49 3.12392 0.00031 0.00140 0.00782 0.00943 3.13335
D50 -0.00990 0.00001 0.00055 0.00160 0.00233 -0.00757
D51 -0.01016 0.00043 0.00010 0.00690 0.00663 -0.00352
D52 3.13525 0.00021 -0.00015 0.00304 0.00258 3.13782
D53 3.13784 0.00029 0.00006 0.00442 0.00444 -3.14091
D54 0.00006 0.00007 -0.00019 0.00055 0.00038 0.00044
D55 0.01243 -0.00043 -0.00039 -0.00728 -0.00790 0.00452
D56 -3.13504 -0.00015 -0.00042 -0.00319 -0.00363 -3.13866
D57 -3.13698 -0.00013 0.00046 -0.00101 -0.00076 -3.13774
D58 -0.00126 0.00014 0.00043 0.00308 0.00351 0.00225
D59 -0.00469 0.00013 -0.00019 0.00149 0.00153 -0.00317
D60 -3.14042 -0.00015 -0.00016 -0.00260 -0.00275 3.14002
D61 3.13308 0.00035 0.00006 0.00536 0.00560 3.13868
D62 -0.00265 0.00007 0.00009 0.00128 0.00133 -0.00132
Item Value Threshold Converged?
Maximum Force 0.063043 0.000450 NO
RMS Force 0.008376 0.000300 NO
Maximum Displacement 0.384195 0.001800 NO
RMS Displacement 0.101784 0.001200 NO
Predicted change in Energy=-4.519995D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.423734 2.364574 -0.199756
2 6 0 -0.811551 1.173785 -0.165731
3 6 0 0.623778 1.253476 0.037507
4 8 0 -0.386060 3.276125 0.033421
5 6 0 0.800252 2.619021 0.071842
6 1 0 1.653341 3.296933 0.198610
7 6 0 -1.669371 -0.021945 -0.244939
8 6 0 -2.801516 -0.105427 0.581238
9 6 0 -1.383194 -1.070700 -1.127665
10 6 0 -3.631985 -1.226568 0.526981
11 1 0 -3.019989 0.715033 1.256396
12 6 0 -2.212638 -2.192645 -1.175644
13 1 0 -0.512705 -1.007474 -1.773189
14 6 0 -3.336493 -2.274626 -0.348262
15 1 0 -4.506255 -1.282624 1.168798
16 1 0 -1.982496 -3.001529 -1.862205
17 1 0 -3.979269 -3.149842 -0.388031
18 6 0 1.672013 0.226191 0.185091
19 6 0 1.660674 -0.630954 1.296659
20 6 0 2.685991 0.089791 -0.775344
21 6 0 2.644657 -1.615087 1.438933
22 1 0 0.875119 -0.526690 2.039687
23 6 0 3.668982 -0.897167 -0.631587
24 1 0 2.695923 0.757313 -1.633574
25 6 0 3.648883 -1.752366 0.474625
26 1 0 2.627106 -2.275098 2.302123
27 1 0 4.447946 -0.997362 -1.382145
28 1 0 4.412198 -2.521003 0.586191
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.339367 0.000000
3 C 2.341609 1.451835 0.000000
4 O 1.400736 2.154190 2.260729 0.000000
5 C 2.254911 2.177856 1.377329 1.356687 0.000000
6 H 3.239811 3.273560 2.293833 2.046186 1.096994
7 C 2.399552 1.473736 2.639129 3.549878 3.629613
8 C 2.934135 2.480788 3.724903 4.191590 4.544760
9 C 3.558619 2.507949 3.284412 4.608393 4.451999
10 C 4.277946 3.767810 4.949921 5.572600 5.885612
11 H 2.718344 2.666477 3.879774 3.872007 4.429738
12 C 4.726836 3.783626 4.625229 5.891152 5.812560
13 H 3.830975 2.726009 3.111609 4.650710 4.275449
14 C 5.020247 4.277872 5.317900 6.297743 6.421598
15 H 4.967588 4.633115 5.833426 6.248782 6.677213
16 H 5.645442 4.656435 5.339161 6.749144 6.563140
17 H 6.080707 5.364477 6.384225 7.374403 7.505670
18 C 3.782121 2.681250 1.475091 3.682494 2.549201
19 C 4.552584 3.392280 2.492327 4.588045 3.578106
20 C 4.732417 3.712070 2.503520 4.499369 3.266609
21 C 5.922399 4.722089 3.778439 5.923231 4.816475
22 H 4.319634 3.255816 2.690890 4.480745 3.711269
23 C 6.063100 4.957927 3.787641 5.856788 4.592167
24 H 4.648730 3.824968 2.707855 4.315311 3.157209
25 C 6.567757 5.372884 4.286890 6.462287 5.233159
26 H 6.647951 5.459803 4.646788 6.711352 5.680136
27 H 6.868572 5.818578 4.658965 6.605614 5.338350
28 H 7.651449 6.442390 5.375860 7.545563 6.303218
6 7 8 9 10
6 H 0.000000
7 C 4.717213 0.000000
8 C 5.618560 1.404027 0.000000
9 C 5.482315 1.400354 2.421516 0.000000
10 C 6.964521 2.428751 1.396273 2.796284 0.000000
11 H 5.442897 2.149724 1.084769 3.398777 2.162499
12 C 6.853454 2.423488 2.791038 1.396080 2.418011
13 H 5.206503 2.155155 3.405242 1.085565 3.881841
14 C 7.499318 2.804379 2.419833 2.423279 1.397065
15 H 7.736552 3.411140 2.153405 3.882288 1.086011
16 H 7.558895 3.404632 3.876676 2.151002 3.402867
17 H 8.580871 3.890996 3.405150 3.407271 2.157970
18 C 3.070829 3.378068 4.503262 3.569250 5.509972
19 C 4.078489 3.719760 4.549631 3.916102 5.381393
20 C 3.507237 4.388962 5.656073 4.246073 6.583742
21 C 5.162272 4.897383 5.716250 4.807012 6.354434
22 H 4.314544 3.456690 3.977710 3.927854 4.805423
23 C 4.726787 5.423424 6.630622 5.079439 7.399656
24 H 3.300538 4.646648 5.989286 4.498530 6.974682
25 C 5.436341 5.638790 6.658185 5.324829 7.300017
26 H 6.034941 5.479410 6.094166 5.412626 6.589898
27 H 5.361864 6.298114 7.563407 5.837152 8.305575
28 H 6.450574 6.627333 7.607411 6.215082 8.147879
11 12 13 14 15
11 H 0.000000
12 C 3.875723 0.000000
13 H 4.293238 2.156725 0.000000
14 C 3.407809 1.397974 3.407325 0.000000
15 H 2.491444 3.403708 4.967840 2.157286 0.000000
16 H 4.961340 1.085645 2.478803 2.157248 4.302438
17 H 4.308320 2.158135 4.304123 1.086622 2.487555
18 C 4.837514 4.774189 3.182732 5.623494 6.435464
19 C 4.870514 4.853216 3.780121 5.511724 6.202583
20 C 6.089097 5.419070 3.525811 6.484071 7.575725
21 C 6.127887 5.546431 4.544872 6.277198 7.163731
22 H 4.162606 4.758991 4.085980 5.147354 5.503550
23 C 7.134845 6.047125 4.336120 7.145233 8.380004
24 H 6.405104 5.745078 3.664595 6.872752 7.992872
25 C 7.153537 6.105298 4.788147 7.053040 8.198098
26 H 6.474883 5.960267 5.298439 6.526029 7.290697
27 H 8.103349 6.770135 4.976051 7.955992 9.314849
28 H 8.133788 6.862967 5.666755 7.808720 9.022849
16 17 18 19 20
16 H 0.000000
17 H 2.486421 0.000000
18 C 5.288198 6.607803 0.000000
19 C 5.373149 6.402494 1.403713 0.000000
20 C 5.703709 7.420979 1.403279 2.421559 0.000000
21 C 5.850665 7.040573 2.430732 1.398922 2.794878
22 H 5.432821 6.028252 2.154390 1.086304 3.403485
23 C 6.154833 7.976818 2.432444 2.796839 1.400366
24 H 6.005728 7.834247 2.153607 3.403718 1.087310
25 C 6.223634 7.802937 2.811856 2.426166 2.425516
26 H 6.254419 7.186536 3.413279 2.155958 3.881620
27 H 6.752609 8.754393 3.414545 3.883186 2.157452
28 H 6.864230 8.471202 3.900842 3.412907 3.413183
21 22 23 24 25
21 C 0.000000
22 H 2.162586 0.000000
23 C 2.419030 3.883121 0.000000
24 H 3.882165 4.296142 2.165208 0.000000
25 C 1.399002 3.412546 1.398383 3.413374 0.000000
26 H 1.086747 2.489028 3.404534 4.968899 2.158014
27 H 3.404690 4.969463 1.086352 2.492326 2.157806
28 H 2.161493 4.312872 2.161526 4.315126 1.088990
26 27 28
26 H 0.000000
27 H 4.303707 0.000000
28 H 2.488261 2.489399 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.332782 2.466027 -0.123755
2 6 0 -0.764935 1.252992 -0.123016
3 6 0 0.681950 1.278543 -0.005992
4 8 0 -0.249448 3.337872 0.044575
5 6 0 0.911455 2.636469 0.013971
6 1 0 1.795513 3.281756 0.087741
7 6 0 -1.670371 0.090460 -0.147594
8 6 0 -2.753494 0.050205 0.744882
9 6 0 -1.477118 -0.968807 -1.042914
10 6 0 -3.627347 -1.038811 0.743371
11 1 0 -2.900205 0.878677 1.429597
12 6 0 -2.349604 -2.058662 -1.038217
13 1 0 -0.644972 -0.938822 -1.739395
14 6 0 -3.424329 -2.097728 -0.145037
15 1 0 -4.463216 -1.061489 1.436357
16 1 0 -2.191498 -2.876011 -1.735043
17 1 0 -4.100833 -2.948073 -0.143963
18 6 0 1.697701 0.212491 0.081635
19 6 0 1.720498 -0.643042 1.194269
20 6 0 2.646653 0.037413 -0.937202
21 6 0 2.673465 -1.663548 1.280309
22 1 0 0.985204 -0.508812 1.982547
23 6 0 3.598613 -0.985879 -0.849614
24 1 0 2.630441 0.703641 -1.796341
25 6 0 3.612426 -1.839140 0.258190
26 1 0 2.682656 -2.321981 2.144832
27 1 0 4.327036 -1.115799 -1.645027
28 1 0 4.351555 -2.635989 0.326146
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6555472 0.3757220 0.2699567
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1065.0896850110 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1065.0744412765 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.653334231 A.U. after 14 cycles
Convg = 0.6903D-08 -V/T = 2.0072
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1861451763D+00 E2= -0.1040081478D+00
alpha-beta T2 = 0.9414418284D+00 E2= -0.5457339288D+00
beta-beta T2 = 0.1861451763D+00 E2= -0.1040081478D+00
E2(B2PLYPD) = -0.7537502244D+00 E(B2PLYPD) = -0.70740708445528D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.61D-03 Max=6.17D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.26D-04 Max=1.83D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.17D-04 Max=1.90D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.47D-04 Max=8.26D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-04 Max=3.64D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.33D-05 Max=1.12D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.07D-05 Max=3.98D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.43D-06 Max=2.00D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.73D-06 Max=1.15D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.27D-06 Max=8.67D-05
LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-06 Max=3.82D-05
LinEq1: Iter= 11 NonCon= 1 RMS=4.94D-07 Max=1.81D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.60D-07 Max=4.86D-06
LinEq1: Iter= 13 NonCon= 1 RMS=9.13D-08 Max=2.41D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.53D-08 Max=7.92D-07
LinEq1: Iter= 15 NonCon= 1 RMS=1.41D-08 Max=2.54D-07
LinEq1: Iter= 16 NonCon= 1 RMS=5.42D-09 Max=9.32D-08
LinEq1: Iter= 17 NonCon= 1 RMS=1.86D-09 Max=5.52D-08
LinEq1: Iter= 18 NonCon= 1 RMS=8.94D-10 Max=1.85D-08
LinEq1: Iter= 19 NonCon= 1 RMS=4.40D-10 Max=1.12D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.22D-10 Max=7.52D-09
LinEq1: Iter= 21 NonCon= 1 RMS=9.07D-11 Max=2.05D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.91D-11 Max=6.17D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.022705959 -0.016340553 0.011250652
2 6 -0.008311262 -0.000956050 0.003504018
3 6 -0.010668243 0.025129570 -0.008229205
4 8 0.007689695 0.003226678 -0.014644291
5 6 -0.002487800 0.007398381 0.011202671
6 1 -0.005533016 -0.011355593 0.000135055
7 6 0.000100394 -0.002608804 0.000357803
8 6 -0.001175752 -0.000941273 -0.000924266
9 6 0.001544333 -0.002053802 0.000937870
10 6 0.000927235 0.001112256 -0.000147437
11 1 -0.000016283 -0.000212104 -0.000061114
12 6 0.000187310 0.000260400 0.000016841
13 1 0.000276085 0.000070410 0.000347469
14 6 0.000471661 0.000084431 -0.000699389
15 1 0.000435597 0.000101588 -0.000132108
16 1 -0.000109287 0.000116631 0.000077308
17 1 0.000527296 0.000644985 0.000003641
18 6 -0.004127813 -0.004491921 -0.002070195
19 6 0.000940163 -0.003299755 -0.001245886
20 6 0.001879517 -0.001266348 0.000447665
21 6 -0.001319103 0.001477132 -0.000635056
22 1 0.000565536 -0.000232446 -0.000373317
23 6 -0.001609412 0.002079193 0.001110090
24 1 -0.000096002 -0.001250595 0.000475342
25 6 -0.000198967 0.000483749 -0.000011857
26 1 -0.000185338 0.000729671 -0.000644511
27 1 -0.000602307 0.000292174 0.000292857
28 1 -0.001810195 0.001801992 -0.000340648
-------------------------------------------------------------------
Cartesian Forces: Max 0.025129570 RMS 0.005498390
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.021962941 RMS 0.004956404
Search for a local minimum.
Step number 7 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 6 7
DE= -1.76D-02 DEPred=-4.52D-03 R= 3.89D+00
SS= 1.41D+00 RLast= 3.15D+00 DXNew= 1.0235D+00 9.4420D+00
Trust test= 3.89D+00 RLast= 3.15D+00 DXMaxT set to 1.02D+00
Use linear search instead of GDIIS.
Eigenvalues --- 0.00052 0.00510 0.01066 0.01389 0.01450
Eigenvalues --- 0.01568 0.01859 0.01914 0.02034 0.02043
Eigenvalues --- 0.02089 0.02090 0.02107 0.02111 0.02123
Eigenvalues --- 0.02128 0.02130 0.02135 0.02140 0.02141
Eigenvalues --- 0.02146 0.02156 0.02156 0.02160 0.02265
Eigenvalues --- 0.05217 0.15998 0.15999 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16006 0.17448 0.21979 0.22000 0.22000
Eigenvalues --- 0.22001 0.23282 0.23485 0.23491 0.24987
Eigenvalues --- 0.25015 0.25985 0.28132 0.35323 0.35350
Eigenvalues --- 0.35358 0.35358 0.35372 0.35388 0.35397
Eigenvalues --- 0.35406 0.35440 0.35534 0.38059 0.38832
Eigenvalues --- 0.41256 0.41516 0.41848 0.41852 0.44495
Eigenvalues --- 0.45255 0.45388 0.45502 0.45645 0.46232
Eigenvalues --- 0.46300 0.46710 0.46858 0.63326 0.72480
Eigenvalues --- 0.80582 0.94567 2.616201000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-2.36016372D-02 EMin= 5.21209623D-04
Quartic linear search produced a step of -0.14068.
Iteration 1 RMS(Cart)= 0.16383700 RMS(Int)= 0.03541556
Iteration 2 RMS(Cart)= 0.10354885 RMS(Int)= 0.01284476
Iteration 3 RMS(Cart)= 0.01047858 RMS(Int)= 0.00742319
Iteration 4 RMS(Cart)= 0.00054453 RMS(Int)= 0.00742065
Iteration 5 RMS(Cart)= 0.00001169 RMS(Int)= 0.00742065
Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.00742065
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.53104 -0.02196 -0.01027 0.01238 -0.00596 2.52508
R2 2.64701 -0.00056 -0.02149 0.06174 0.05359 2.70060
R3 2.74357 -0.00975 0.04460 -0.13195 -0.11032 2.63325
R4 2.78496 0.00095 -0.00128 0.00943 0.00815 2.79311
R5 2.60277 -0.01038 -0.01482 0.04473 0.03234 2.63512
R6 2.78752 -0.00241 0.00077 -0.00159 -0.00082 2.78670
R7 3.86673 -0.00781 -0.01636 -0.06533 -0.06234 3.80439
R8 2.07302 -0.00513 -0.01131 0.04183 0.01365 2.08667
R9 2.65323 -0.00107 -0.00021 -0.00174 -0.00196 2.65127
R10 2.64629 0.00062 0.00057 -0.00001 0.00056 2.64685
R11 2.63857 -0.00177 -0.00049 -0.00138 -0.00188 2.63670
R12 2.04992 -0.00019 0.00005 -0.00047 -0.00042 2.04950
R13 2.63821 -0.00151 -0.00076 -0.00076 -0.00151 2.63669
R14 2.05142 0.00002 -0.00089 0.00090 0.00001 2.05143
R15 2.64007 0.00019 -0.00027 0.00023 -0.00004 2.64003
R16 2.05226 -0.00043 -0.00015 -0.00058 -0.00073 2.05153
R17 2.64179 -0.00106 -0.00027 -0.00135 -0.00162 2.64016
R18 2.05157 -0.00016 -0.00009 -0.00008 -0.00017 2.05140
R19 2.05342 -0.00083 -0.00031 -0.00113 -0.00144 2.05198
R20 2.65263 -0.00126 -0.00047 -0.00148 -0.00195 2.65068
R21 2.65181 -0.00152 -0.00002 -0.00287 -0.00290 2.64892
R22 2.64358 -0.00429 -0.00139 -0.00427 -0.00566 2.63792
R23 2.05282 -0.00069 -0.00034 -0.00074 -0.00109 2.05173
R24 2.64631 -0.00459 -0.00131 -0.00494 -0.00625 2.64006
R25 2.05472 -0.00114 -0.00043 -0.00140 -0.00182 2.05289
R26 2.64373 -0.00179 -0.00052 -0.00180 -0.00232 2.64141
R27 2.05365 -0.00095 -0.00035 -0.00137 -0.00172 2.05193
R28 2.64256 -0.00189 -0.00057 -0.00203 -0.00261 2.63995
R29 2.05291 -0.00066 -0.00018 -0.00112 -0.00130 2.05161
R30 2.05789 -0.00258 -0.00098 -0.00367 -0.00465 2.05325
A1 1.80878 0.00916 0.01512 -0.06927 -0.08187 1.72691
A2 1.98956 -0.01038 -0.01873 -0.00554 -0.06989 1.91967
A3 2.04198 0.01505 0.01719 -0.01186 0.02741 2.06939
A4 2.24915 -0.00451 0.00099 0.02109 0.04464 2.29379
A5 1.75644 0.00894 -0.00399 0.00949 -0.02615 1.73029
A6 2.31628 -0.01384 -0.01914 0.05674 0.04998 2.36625
A7 2.21045 0.00487 0.02313 -0.06690 -0.03050 2.17995
A8 2.07827 0.00332 -0.00190 0.00766 0.00577 2.08404
A9 2.12066 -0.00392 0.00234 -0.00843 -0.00609 2.11457
A10 2.08424 0.00060 -0.00044 0.00075 0.00031 2.08455
A11 2.09957 -0.00085 0.00030 -0.00157 -0.00127 2.09830
A12 2.07564 0.00052 -0.00001 0.00068 0.00067 2.07631
A13 2.10797 0.00033 -0.00028 0.00089 0.00060 2.10857
A14 2.09684 0.00007 0.00004 0.00122 0.00126 2.09810
A15 2.08874 -0.00030 0.00036 -0.00112 -0.00076 2.08797
A16 2.09761 0.00023 -0.00041 -0.00009 -0.00050 2.09711
A17 2.09544 0.00040 -0.00003 0.00079 0.00077 2.09621
A18 2.09127 -0.00034 -0.00013 -0.00056 -0.00069 2.09058
A19 2.09647 -0.00006 0.00016 -0.00023 -0.00007 2.09639
A20 2.09950 -0.00074 0.00017 -0.00231 -0.00213 2.09736
A21 2.08812 0.00043 -0.00031 0.00182 0.00151 2.08963
A22 2.09556 0.00031 0.00014 0.00049 0.00062 2.09618
A23 2.09073 0.00053 -0.00005 0.00113 0.00108 2.09181
A24 2.09676 -0.00022 -0.00006 -0.00009 -0.00015 2.09661
A25 2.09569 -0.00031 0.00011 -0.00104 -0.00093 2.09476
A26 2.09294 0.00026 0.00125 -0.00305 -0.00180 2.09114
A27 2.10912 -0.00075 -0.00085 0.00040 -0.00045 2.10867
A28 2.08112 0.00049 -0.00040 0.00265 0.00225 2.08337
A29 2.09951 -0.00029 0.00009 -0.00105 -0.00096 2.09855
A30 2.08159 0.00035 0.00017 0.00139 0.00156 2.08316
A31 2.10204 -0.00006 -0.00027 -0.00032 -0.00059 2.10146
A32 2.10071 -0.00037 0.00028 -0.00141 -0.00114 2.09958
A33 2.07962 0.00052 -0.00008 0.00248 0.00240 2.08202
A34 2.10284 -0.00015 -0.00020 -0.00106 -0.00126 2.10159
A35 2.09883 -0.00043 0.00019 -0.00191 -0.00172 2.09711
A36 2.09056 -0.00006 -0.00053 0.00040 -0.00013 2.09042
A37 2.09380 0.00049 0.00034 0.00151 0.00185 2.09565
A38 2.09687 -0.00015 -0.00012 -0.00089 -0.00101 2.09586
A39 2.09141 -0.00025 -0.00018 -0.00051 -0.00068 2.09072
A40 2.09491 0.00039 0.00029 0.00140 0.00169 2.09660
A41 2.08929 0.00075 -0.00006 0.00266 0.00260 2.09189
A42 2.09646 -0.00031 0.00008 -0.00122 -0.00114 2.09532
A43 2.09743 -0.00044 -0.00003 -0.00143 -0.00146 2.09597
A44 3.79654 -0.02138 0.01850 -0.28837 -0.25144 3.54510
A45 0.02471 0.00003 0.43619 -0.09406 0.33998 0.36469
D1 -0.03602 0.01852 0.00978 0.15773 0.15549 0.11947
D2 3.03648 0.02058 0.00373 0.20966 0.19991 -3.04680
D3 -0.03579 0.01452 0.00104 0.33516 0.32642 0.29064
D4 3.09974 0.00850 0.00167 0.21061 0.20651 -2.97693
D5 -3.09829 0.01127 0.00680 0.27751 0.27624 -2.82205
D6 0.03724 0.00525 0.00743 0.15296 0.15632 0.19356
D7 -0.83728 0.00073 -0.00029 0.00305 0.00330 -0.83398
D8 2.29975 0.00115 0.00056 -0.00057 0.00053 2.30028
D9 2.22321 0.00306 -0.00844 0.06246 0.05347 2.27668
D10 -0.92295 0.00348 -0.00759 0.05884 0.05070 -0.87224
D11 -1.13479 0.00523 -0.00489 0.10845 0.10004 -1.03475
D12 2.00509 0.00518 -0.00499 0.11300 0.10448 2.10957
D13 1.99937 -0.00216 -0.00416 -0.04374 -0.04438 1.95500
D14 -1.14393 -0.00220 -0.00426 -0.03919 -0.03993 -1.18386
D15 3.14143 0.00002 0.00072 -0.00398 -0.00326 3.13817
D16 0.00389 0.00013 0.00068 -0.00376 -0.00308 0.00081
D17 0.00430 -0.00038 -0.00011 -0.00041 -0.00052 0.00378
D18 -3.13324 -0.00027 -0.00015 -0.00020 -0.00034 -3.13358
D19 3.13744 -0.00002 -0.00113 0.00589 0.00476 -3.14098
D20 -0.00268 -0.00003 0.00002 0.00132 0.00134 -0.00134
D21 -0.00874 0.00041 -0.00027 0.00228 0.00201 -0.00673
D22 3.13433 0.00040 0.00088 -0.00229 -0.00142 3.13291
D23 0.00403 0.00009 0.00046 -0.00190 -0.00143 0.00260
D24 -3.14053 0.00007 0.00026 -0.00133 -0.00107 3.14159
D25 3.14149 -0.00002 0.00051 -0.00212 -0.00161 3.13988
D26 -0.00306 -0.00004 0.00031 -0.00156 -0.00125 -0.00432
D27 0.00488 -0.00016 0.00030 -0.00186 -0.00157 0.00331
D28 -3.14032 -0.00013 0.00051 -0.00263 -0.00212 3.14074
D29 -3.13820 -0.00015 -0.00085 0.00273 0.00187 -3.13632
D30 -0.00021 -0.00013 -0.00064 0.00196 0.00132 0.00111
D31 -0.00793 0.00017 -0.00044 0.00232 0.00188 -0.00605
D32 3.13641 -0.00001 -0.00024 0.00098 0.00075 3.13716
D33 3.13664 0.00019 -0.00024 0.00176 0.00152 3.13815
D34 -0.00221 0.00002 -0.00003 0.00042 0.00039 -0.00182
D35 0.00349 -0.00014 0.00006 -0.00045 -0.00039 0.00310
D36 -3.14085 0.00003 -0.00014 0.00088 0.00074 -3.14011
D37 -3.13448 -0.00017 -0.00015 0.00032 0.00016 -3.13431
D38 0.00437 0.00001 -0.00036 0.00165 0.00129 0.00566
D39 3.13250 0.00037 -0.00037 0.00707 0.00669 3.13919
D40 -0.00016 0.00015 0.00009 0.00379 0.00388 0.00372
D41 -0.00741 0.00042 -0.00028 0.00259 0.00231 -0.00510
D42 -3.14007 0.00020 0.00019 -0.00068 -0.00050 -3.14057
D43 -3.13112 -0.00059 0.00127 -0.01188 -0.01062 3.14145
D44 0.00632 -0.00040 0.00096 -0.01010 -0.00914 -0.00282
D45 0.00877 -0.00064 0.00117 -0.00737 -0.00620 0.00258
D46 -3.13697 -0.00045 0.00087 -0.00558 -0.00472 3.14150
D47 0.00080 0.00001 -0.00086 0.00348 0.00261 0.00341
D48 -3.14012 -0.00014 0.00014 -0.00123 -0.00109 -3.14121
D49 3.13335 0.00023 -0.00133 0.00680 0.00546 3.13881
D50 -0.00757 0.00008 -0.00033 0.00209 0.00176 -0.00581
D51 -0.00352 0.00043 -0.00093 0.00610 0.00517 0.00164
D52 3.13782 0.00023 -0.00036 0.00239 0.00203 3.13985
D53 -3.14091 0.00024 -0.00062 0.00429 0.00366 -3.13725
D54 0.00044 0.00003 -0.00005 0.00058 0.00052 0.00096
D55 0.00452 -0.00022 0.00111 -0.00479 -0.00368 0.00084
D56 -3.13866 -0.00007 0.00051 -0.00234 -0.00183 -3.14049
D57 -3.13774 -0.00007 0.00011 -0.00008 0.00003 -3.13771
D58 0.00225 0.00008 -0.00049 0.00238 0.00189 0.00414
D59 -0.00317 0.00000 -0.00021 0.00002 -0.00020 -0.00336
D60 3.14002 -0.00015 0.00039 -0.00244 -0.00205 3.13797
D61 3.13868 0.00021 -0.00079 0.00374 0.00295 -3.14156
D62 -0.00132 0.00006 -0.00019 0.00128 0.00109 -0.00023
Item Value Threshold Converged?
Maximum Force 0.021963 0.000450 NO
RMS Force 0.004956 0.000300 NO
Maximum Displacement 0.909823 0.001800 NO
RMS Displacement 0.260633 0.001200 NO
Predicted change in Energy=-1.595524D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.294997 2.314597 -0.418973
2 6 0 -0.792181 1.094399 -0.209775
3 6 0 0.578946 1.177905 0.024227
4 8 0 -0.073731 3.056201 -0.448036
5 6 0 0.672485 2.539766 0.308936
6 1 0 1.599004 3.018676 0.671569
7 6 0 -1.712903 -0.061737 -0.225716
8 6 0 -2.908817 -0.000107 0.505294
9 6 0 -1.416450 -1.214059 -0.964700
10 6 0 -3.792302 -1.080025 0.498979
11 1 0 -3.134218 0.898759 1.068743
12 6 0 -2.300175 -2.293794 -0.966310
13 1 0 -0.495840 -1.261985 -1.537972
14 6 0 -3.488072 -2.229978 -0.233674
15 1 0 -4.715681 -1.024611 1.067206
16 1 0 -2.062930 -3.182713 -1.542474
17 1 0 -4.173424 -3.072225 -0.235533
18 6 0 1.687819 0.213033 0.142691
19 6 0 1.643874 -0.782056 1.130306
20 6 0 2.791523 0.278111 -0.718990
21 6 0 2.687331 -1.701749 1.248513
22 1 0 0.788451 -0.832879 1.796998
23 6 0 3.836134 -0.641493 -0.596947
24 1 0 2.824218 1.049234 -1.483479
25 6 0 3.784575 -1.633560 0.385277
26 1 0 2.645347 -2.469174 2.015543
27 1 0 4.686266 -0.584509 -1.269775
28 1 0 4.595357 -2.350892 0.478101
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.336215 0.000000
3 C 2.236103 1.393456 0.000000
4 O 1.429095 2.102761 2.043775 0.000000
5 C 2.109867 2.122120 1.394444 1.181757 0.000000
6 H 3.171790 3.193332 2.201819 2.013198 1.104217
7 C 2.420528 1.478051 2.617586 3.529568 3.569839
8 C 2.969266 2.487854 3.712631 4.276397 4.394911
9 C 3.572671 2.507709 3.268191 4.506102 4.480737
10 C 4.313076 3.772423 4.942817 5.642072 5.750942
11 H 2.756924 2.675448 3.867366 4.040019 4.214404
12 C 4.748392 3.785003 4.617705 5.817913 5.816035
13 H 3.831807 2.721116 3.090096 4.473574 4.385130
14 C 5.049462 4.280173 5.312326 6.296615 6.352568
15 H 5.006008 4.638398 5.828546 6.363700 6.504774
16 H 5.663248 4.656670 5.333764 6.639183 6.607342
17 H 6.110388 5.366025 6.380916 7.376330 7.434630
18 C 3.691778 2.655454 1.474656 3.396413 2.544057
19 C 4.541639 3.354290 2.489764 4.491497 3.557070
20 C 4.575690 3.710602 2.501500 4.000111 3.265278
21 C 5.896650 4.695961 3.773137 5.756720 4.788826
22 H 4.376972 3.199990 2.688840 4.572579 3.688158
23 C 5.924411 4.958278 3.782240 5.383508 4.577084
24 H 4.438722 3.834411 2.707578 3.673985 3.172442
25 C 6.483580 5.361207 4.279106 6.129828 5.206494
26 H 6.658652 5.428415 4.640747 6.632675 5.647493
27 H 6.701059 5.827153 4.653023 6.048768 5.325773
28 H 7.567549 6.431856 5.365628 7.203802 6.271848
6 7 8 9 10
6 H 0.000000
7 C 4.611160 0.000000
8 C 5.427812 1.402992 0.000000
9 C 5.448521 1.400652 2.421099 0.000000
10 C 6.774608 2.426107 1.395281 2.793742 0.000000
11 H 5.201459 2.149027 1.084547 3.398473 2.161780
12 C 6.790330 2.423932 2.792323 1.395278 2.418006
13 H 5.253047 2.154960 3.404369 1.085569 3.879296
14 C 7.365200 2.802241 2.419490 2.420353 1.397042
15 H 7.508657 3.408144 2.151769 3.879363 1.085625
16 H 7.534518 3.405416 3.877867 2.151129 3.402874
17 H 8.440547 3.888097 3.403816 3.403729 2.157226
18 C 2.856437 3.431637 4.615840 3.591572 5.641867
19 C 3.828578 3.691288 4.661446 3.733800 5.480818
20 C 3.296431 4.544081 5.836965 4.471464 6.831891
21 C 4.878497 4.921895 5.896171 4.687982 6.552403
22 H 4.093661 3.307991 4.003973 3.554414 4.767519
23 C 4.473334 5.591577 6.864450 5.296481 7.719223
24 H 3.166083 4.837530 6.158249 4.834759 7.227878
25 C 5.148008 5.750322 6.890869 5.389720 7.597921
26 H 5.746094 5.460159 6.263057 5.191855 6.758182
27 H 5.126690 6.504822 7.821616 6.142682 8.675260
28 H 6.152059 6.747572 7.863813 6.286167 8.483417
11 12 13 14 15
11 H 0.000000
12 C 3.876786 0.000000
13 H 4.292414 2.155702 0.000000
14 C 3.407418 1.397114 3.404652 0.000000
15 H 2.490056 3.403040 4.964912 2.156900 0.000000
16 H 4.962310 1.085553 2.478908 2.156778 4.301734
17 H 4.306948 2.156166 4.300923 1.085860 2.486744
18 C 4.957805 4.839232 3.125488 5.735835 6.587207
19 C 5.065480 4.715578 3.453754 5.503980 6.364491
20 C 6.220580 5.709751 3.721476 6.779334 7.825963
21 C 6.378510 5.489187 4.253289 6.372716 7.436126
22 H 4.349283 4.394287 3.599383 4.936007 5.555612
23 C 7.330260 6.365597 4.476219 7.503283 8.720649
24 H 6.483783 6.140253 4.045676 7.222206 8.225382
25 C 7.399288 6.267925 4.707325 7.323266 8.549281
26 H 6.755944 5.777577 4.894061 6.537203 7.561140
27 H 8.296308 7.198896 5.233080 8.402433 9.698029
28 H 8.405678 7.045420 5.583060 8.115607 9.423454
16 17 18 19 20
16 H 0.000000
17 H 2.484851 0.000000
18 C 5.332822 6.729795 0.000000
19 C 5.162102 6.399324 1.402682 0.000000
20 C 6.018400 7.743964 1.401746 2.420939 0.000000
21 C 5.705071 7.151961 2.426573 1.395927 2.793164
22 H 4.980378 5.810856 2.153956 1.085730 3.402468
23 C 6.492363 8.378072 2.427455 2.794488 1.397059
24 H 6.465066 8.216495 2.152920 3.402750 1.086344
25 C 6.348970 8.110790 2.804486 2.421307 2.420752
26 H 5.944451 7.206014 3.408617 2.152431 3.878996
27 H 7.237173 9.260264 3.409079 3.880150 2.153491
28 H 7.007670 8.827293 3.891014 3.405565 3.405657
21 22 23 24 25
21 C 0.000000
22 H 2.159054 0.000000
23 C 2.418597 3.880202 0.000000
24 H 3.879487 4.295139 2.160664 0.000000
25 C 1.397773 3.407463 1.397004 3.407626 0.000000
26 H 1.085836 2.484610 3.403454 4.965314 2.157281
27 H 3.403783 4.965858 1.085665 2.486364 2.157024
28 H 2.157657 4.305390 2.157358 4.306459 1.086531
26 27 28
26 H 0.000000
27 H 4.302398 0.000000
28 H 2.486012 2.486653 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.131600 2.483374 -0.199278
2 6 0 -0.714052 1.219687 -0.080040
3 6 0 0.667752 1.189315 0.097202
4 8 0 0.139862 3.134456 -0.241584
5 6 0 0.874863 2.521868 0.452001
6 1 0 1.848595 2.910091 0.799020
7 6 0 -1.719067 0.136598 -0.118760
8 6 0 -2.876659 0.242575 0.666819
9 6 0 -1.540062 -0.989318 -0.932452
10 6 0 -3.838450 -0.767900 0.640246
11 1 0 -3.010987 1.121174 1.288318
12 6 0 -2.501890 -1.999868 -0.954312
13 1 0 -0.649411 -1.070766 -1.547731
14 6 0 -3.651264 -1.892393 -0.167346
15 1 0 -4.731498 -0.678502 1.251027
16 1 0 -2.355522 -2.868686 -1.588470
17 1 0 -4.397578 -2.680929 -0.185176
18 6 0 1.704724 0.140961 0.113123
19 6 0 1.625673 -0.904039 1.045454
20 6 0 2.774736 0.175461 -0.791741
21 6 0 2.600857 -1.902630 1.066503
22 1 0 0.796289 -0.931095 1.745595
23 6 0 3.751230 -0.823348 -0.766910
24 1 0 2.834674 0.985312 -1.513330
25 6 0 3.664604 -1.864472 0.160547
26 1 0 2.532044 -2.708271 1.791243
27 1 0 4.575560 -0.789417 -1.472600
28 1 0 4.422171 -2.643154 0.177726
---------------------------------------------------------------------
Rotational constants (GHZ): 0.7115379 0.3613419 0.2641215
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1072.0787548047 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1072.0633292955 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.558846467 A.U. after 17 cycles
Convg = 0.6225D-08 -V/T = 2.0058
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1840072747D+00 E2= -0.1035776332D+00
alpha-beta T2 = 0.9302327167D+00 E2= -0.5423600514D+00
beta-beta T2 = 0.1840072747D+00 E2= -0.1035776332D+00
E2(B2PLYPD) = -0.7495153177D+00 E(B2PLYPD) = -0.70730836178442D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.65D-03 Max=6.29D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=6.76D-04 Max=1.79D-02
LinEq1: Iter= 2 NonCon= 1 RMS=3.76D-04 Max=1.53D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.73D-04 Max=1.12D-02
LinEq1: Iter= 4 NonCon= 1 RMS=1.26D-04 Max=3.69D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.72D-05 Max=1.53D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.67D-05 Max=1.02D-03
LinEq1: Iter= 7 NonCon= 1 RMS=1.38D-05 Max=3.14D-04
LinEq1: Iter= 8 NonCon= 1 RMS=6.36D-06 Max=2.59D-04
LinEq1: Iter= 9 NonCon= 1 RMS=3.75D-06 Max=9.79D-05
LinEq1: Iter= 10 NonCon= 1 RMS=1.40D-06 Max=3.84D-05
LinEq1: Iter= 11 NonCon= 1 RMS=7.94D-07 Max=2.25D-05
LinEq1: Iter= 12 NonCon= 1 RMS=2.74D-07 Max=5.40D-06
LinEq1: Iter= 13 NonCon= 1 RMS=1.52D-07 Max=4.17D-06
LinEq1: Iter= 14 NonCon= 1 RMS=6.34D-08 Max=1.65D-06
LinEq1: Iter= 15 NonCon= 1 RMS=2.04D-08 Max=4.25D-07
LinEq1: Iter= 16 NonCon= 1 RMS=8.70D-09 Max=1.63D-07
LinEq1: Iter= 17 NonCon= 1 RMS=3.08D-09 Max=6.68D-08
LinEq1: Iter= 18 NonCon= 1 RMS=1.35D-09 Max=3.61D-08
LinEq1: Iter= 19 NonCon= 1 RMS=6.65D-10 Max=1.64D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.85D-10 Max=5.65D-09
LinEq1: Iter= 21 NonCon= 1 RMS=1.25D-10 Max=3.22D-09
LinEq1: Iter= 22 NonCon= 0 RMS=4.62D-11 Max=7.63D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.004206828 -0.020140915 -0.042955698
2 6 -0.034943539 -0.015210176 -0.012486504
3 6 0.032510761 -0.026586180 0.058614873
4 8 -0.181336968 0.185673384 -0.054305494
5 6 0.205114519 -0.118878092 0.043763941
6 1 -0.010772181 0.004303547 -0.005795307
7 6 0.002637002 0.001914233 0.000718995
8 6 -0.000348989 0.000179388 -0.000921822
9 6 0.002711694 -0.001574530 0.000450802
10 6 0.000549595 0.000550796 -0.000339543
11 1 -0.000363814 0.000004052 0.000479766
12 6 0.000027610 0.000696062 0.000223423
13 1 0.000248923 0.000081791 0.000434680
14 6 -0.000135564 -0.000250335 -0.000182648
15 1 0.000198239 0.000062977 -0.000022566
16 1 0.000032922 0.000183411 0.000014910
17 1 0.000144556 0.000274308 0.000084813
18 6 -0.014375687 -0.007922462 0.012440642
19 6 0.004149943 -0.006175565 -0.001170003
20 6 0.000137141 0.002178265 0.000166200
21 6 -0.001091166 0.000012175 0.001256998
22 1 0.000237248 0.000106094 -0.000516804
23 6 -0.000659796 0.000116882 0.000333393
24 1 -0.000231580 -0.000398641 0.000069287
25 6 0.000121319 0.000239749 -0.000219222
26 1 0.000319414 -0.000029864 -0.000102074
27 1 -0.000162406 0.000039260 0.000079674
28 1 -0.000512367 0.000550387 -0.000114711
-------------------------------------------------------------------
Cartesian Forces: Max 0.205114519 RMS 0.040559379
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.368682209 RMS 0.054658510
Search for a local minimum.
Step number 8 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 8 7
DE= 9.87D-02 DEPred=-1.60D-02 R=-6.19D+00
Trust test=-6.19D+00 RLast= 7.50D-01 DXMaxT set to 5.12D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00074 0.00657 0.01279 0.01413 0.01437
Eigenvalues --- 0.01558 0.01860 0.01915 0.02033 0.02042
Eigenvalues --- 0.02089 0.02090 0.02107 0.02111 0.02123
Eigenvalues --- 0.02128 0.02130 0.02135 0.02140 0.02141
Eigenvalues --- 0.02145 0.02156 0.02156 0.02160 0.03147
Eigenvalues --- 0.15701 0.15998 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006
Eigenvalues --- 0.16013 0.18705 0.21804 0.22000 0.22000
Eigenvalues --- 0.22002 0.22091 0.23479 0.23490 0.24984
Eigenvalues --- 0.25020 0.25462 0.35193 0.35324 0.35351
Eigenvalues --- 0.35358 0.35358 0.35386 0.35388 0.35406
Eigenvalues --- 0.35411 0.35455 0.36939 0.38782 0.40848
Eigenvalues --- 0.41491 0.41693 0.41853 0.42131 0.45178
Eigenvalues --- 0.45279 0.45478 0.45511 0.46215 0.46257
Eigenvalues --- 0.46442 0.46813 0.51887 0.73129 0.77524
Eigenvalues --- 0.86972 0.94811 3.259761000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-2.34772263D-02 EMin= 7.36327437D-04
Quartic linear search produced a step of -0.87900.
Maximum step size ( 0.512) exceeded in Quadratic search.
-- Step size scaled by 0.845
Iteration 1 RMS(Cart)= 0.10728835 RMS(Int)= 0.03166261
Iteration 2 RMS(Cart)= 0.00512270 RMS(Int)= 0.03068808
Iteration 3 RMS(Cart)= 0.00445231 RMS(Int)= 0.02983562
Iteration 4 RMS(Cart)= 0.00400188 RMS(Int)= 0.02906492
Iteration 5 RMS(Cart)= 0.00366023 RMS(Int)= 0.02835621
Iteration 6 RMS(Cart)= 0.00338392 RMS(Int)= 0.02769768
Iteration 7 RMS(Cart)= 0.00315169 RMS(Int)= 0.02708141
Iteration 8 RMS(Cart)= 0.00295153 RMS(Int)= 0.02650167
Iteration 9 RMS(Cart)= 0.00277593 RMS(Int)= 0.02595409
Iteration 10 RMS(Cart)= 0.00261989 RMS(Int)= 0.02543519
Iteration 11 RMS(Cart)= 0.00247984 RMS(Int)= 0.02494214
Iteration 12 RMS(Cart)= 0.00235315 RMS(Int)= 0.02447259
Iteration 13 RMS(Cart)= 0.00223780 RMS(Int)= 0.02402451
Iteration 14 RMS(Cart)= 0.00213222 RMS(Int)= 0.02359619
Iteration 15 RMS(Cart)= 0.00203513 RMS(Int)= 0.02318611
Iteration 16 RMS(Cart)= 0.00194551 RMS(Int)= 0.02279297
Iteration 17 RMS(Cart)= 0.00186248 RMS(Int)= 0.02241558
Iteration 18 RMS(Cart)= 0.00178532 RMS(Int)= 0.02205291
Iteration 19 RMS(Cart)= 0.00171343 RMS(Int)= 0.02170401
Iteration 20 RMS(Cart)= 0.00164420 RMS(Int)= 0.02136987
Iteration 21 RMS(Cart)= 0.00157941 RMS(Int)= 0.02104954
Iteration 22 RMS(Cart)= 0.00151871 RMS(Int)= 0.02074216
Iteration 23 RMS(Cart)= 0.00146175 RMS(Int)= 0.02044692
Iteration 24 RMS(Cart)= 0.00140820 RMS(Int)= 0.02016307
Iteration 25 RMS(Cart)= 0.00135779 RMS(Int)= 0.01988994
Iteration 26 RMS(Cart)= 0.00131027 RMS(Int)= 0.01962692
Iteration 27 RMS(Cart)= 0.00126541 RMS(Int)= 0.01937342
Iteration 28 RMS(Cart)= 0.00122299 RMS(Int)= 0.01912893
Iteration 29 RMS(Cart)= 0.00118285 RMS(Int)= 0.01889294
Iteration 30 RMS(Cart)= 0.00114481 RMS(Int)= 0.01866502
Iteration 31 RMS(Cart)= 0.00110872 RMS(Int)= 0.01844474
Iteration 32 RMS(Cart)= 0.00107444 RMS(Int)= 0.01823172
Iteration 33 RMS(Cart)= 0.00104185 RMS(Int)= 0.01802558
Iteration 34 RMS(Cart)= 0.00101083 RMS(Int)= 0.01782600
Iteration 35 RMS(Cart)= 0.00098128 RMS(Int)= 0.01763265
Iteration 36 RMS(Cart)= 0.00095311 RMS(Int)= 0.01744525
Iteration 37 RMS(Cart)= 0.00092622 RMS(Int)= 0.01726351
Iteration 38 RMS(Cart)= 0.00090054 RMS(Int)= 0.01708719
Iteration 39 RMS(Cart)= 0.00087598 RMS(Int)= 0.01691603
Iteration 40 RMS(Cart)= 0.00085249 RMS(Int)= 0.01674981
Iteration 41 RMS(Cart)= 0.00083000 RMS(Int)= 0.01658832
Iteration 42 RMS(Cart)= 0.00080845 RMS(Int)= 0.01643136
Iteration 43 RMS(Cart)= 0.00078778 RMS(Int)= 0.01627873
Iteration 44 RMS(Cart)= 0.00076795 RMS(Int)= 0.01613026
Iteration 45 RMS(Cart)= 0.00074891 RMS(Int)= 0.01598577
Iteration 46 RMS(Cart)= 0.00073062 RMS(Int)= 0.01584512
Iteration 47 RMS(Cart)= 0.00071303 RMS(Int)= 0.01570814
Iteration 48 RMS(Cart)= 0.00069611 RMS(Int)= 0.01557470
Iteration 49 RMS(Cart)= 0.00067983 RMS(Int)= 0.01544466
Iteration 50 RMS(Cart)= 0.00066414 RMS(Int)= 0.01531790
Iteration 51 RMS(Cart)= 0.00064903 RMS(Int)= 0.01519428
Iteration 52 RMS(Cart)= 0.00063446 RMS(Int)= 0.01507370
Iteration 53 RMS(Cart)= 0.00062040 RMS(Int)= 0.01495604
Iteration 54 RMS(Cart)= 0.00060683 RMS(Int)= 0.01484121
Iteration 55 RMS(Cart)= 0.00059373 RMS(Int)= 0.01472909
Iteration 56 RMS(Cart)= 0.00058107 RMS(Int)= 0.01461961
Iteration 57 RMS(Cart)= 0.00056884 RMS(Int)= 0.01451266
Iteration 58 RMS(Cart)= 0.00055701 RMS(Int)= 0.01440816
Iteration 59 RMS(Cart)= 0.00054557 RMS(Int)= 0.01430603
Iteration 60 RMS(Cart)= 0.00053449 RMS(Int)= 0.01420619
Iteration 61 RMS(Cart)= 0.00052376 RMS(Int)= 0.01410857
Iteration 62 RMS(Cart)= 0.00051337 RMS(Int)= 0.01401309
Iteration 63 RMS(Cart)= 0.00050330 RMS(Int)= 0.01391969
Iteration 64 RMS(Cart)= 0.00049354 RMS(Int)= 0.01382830
Iteration 65 RMS(Cart)= 0.00048407 RMS(Int)= 0.01373886
Iteration 66 RMS(Cart)= 0.00047489 RMS(Int)= 0.01365130
Iteration 67 RMS(Cart)= 0.00046597 RMS(Int)= 0.01356558
Iteration 68 RMS(Cart)= 0.00045731 RMS(Int)= 0.01348163
Iteration 69 RMS(Cart)= 0.00044890 RMS(Int)= 0.01339940
New curvilinear step failed, DQL= 3.14D+00 SP=-1.93D-01.
Iteration 1 RMS(Cart)= 0.11449498 RMS(Int)= 0.02878498
Iteration 2 RMS(Cart)= 0.00410395 RMS(Int)= 0.02798596
Iteration 3 RMS(Cart)= 0.00366695 RMS(Int)= 0.02726736
Iteration 4 RMS(Cart)= 0.00335021 RMS(Int)= 0.02660691
Iteration 5 RMS(Cart)= 0.00309949 RMS(Int)= 0.02599251
Iteration 6 RMS(Cart)= 0.00289099 RMS(Int)= 0.02541647
Iteration 7 RMS(Cart)= 0.00271219 RMS(Int)= 0.02487343
Iteration 8 RMS(Cart)= 0.00255566 RMS(Int)= 0.02435939
Iteration 9 RMS(Cart)= 0.00241662 RMS(Int)= 0.02387123
Iteration 10 RMS(Cart)= 0.00229174 RMS(Int)= 0.02340641
Iteration 11 RMS(Cart)= 0.00217864 RMS(Int)= 0.02296285
Iteration 12 RMS(Cart)= 0.00207550 RMS(Int)= 0.02253877
Iteration 13 RMS(Cart)= 0.00198093 RMS(Int)= 0.02213265
Iteration 14 RMS(Cart)= 0.00189381 RMS(Int)= 0.02174316
Iteration 15 RMS(Cart)= 0.00181141 RMS(Int)= 0.02137047
Iteration 16 RMS(Cart)= 0.00173332 RMS(Int)= 0.02101453
Iteration 17 RMS(Cart)= 0.00166060 RMS(Int)= 0.02067418
Iteration 18 RMS(Cart)= 0.00159275 RMS(Int)= 0.02034837
Iteration 19 RMS(Cart)= 0.00152933 RMS(Int)= 0.02003614
Iteration 20 RMS(Cart)= 0.00146995 RMS(Int)= 0.01973662
Iteration 21 RMS(Cart)= 0.00141424 RMS(Int)= 0.01944901
Iteration 22 RMS(Cart)= 0.00136190 RMS(Int)= 0.01917260
Iteration 23 RMS(Cart)= 0.00131264 RMS(Int)= 0.01890670
Iteration 24 RMS(Cart)= 0.00126622 RMS(Int)= 0.01865072
Iteration 25 RMS(Cart)= 0.00122242 RMS(Int)= 0.01840408
Iteration 26 RMS(Cart)= 0.00118102 RMS(Int)= 0.01816627
Iteration 27 RMS(Cart)= 0.00114185 RMS(Int)= 0.01793680
Iteration 28 RMS(Cart)= 0.00110475 RMS(Int)= 0.01771524
Iteration 29 RMS(Cart)= 0.00106956 RMS(Int)= 0.01750116
Iteration 30 RMS(Cart)= 0.00103616 RMS(Int)= 0.01729419
Iteration 31 RMS(Cart)= 0.00100440 RMS(Int)= 0.01709397
Iteration 32 RMS(Cart)= 0.00097419 RMS(Int)= 0.01690016
Iteration 33 RMS(Cart)= 0.00094542 RMS(Int)= 0.01671246
Iteration 34 RMS(Cart)= 0.00091800 RMS(Int)= 0.01653058
Iteration 35 RMS(Cart)= 0.00089184 RMS(Int)= 0.01635425
Iteration 36 RMS(Cart)= 0.00086685 RMS(Int)= 0.01618321
Iteration 37 RMS(Cart)= 0.00084298 RMS(Int)= 0.01601722
Iteration 38 RMS(Cart)= 0.00082014 RMS(Int)= 0.01585607
Iteration 39 RMS(Cart)= 0.00079828 RMS(Int)= 0.01569954
Iteration 40 RMS(Cart)= 0.00077735 RMS(Int)= 0.01554743
Iteration 41 RMS(Cart)= 0.00075728 RMS(Int)= 0.01539956
Iteration 42 RMS(Cart)= 0.00073802 RMS(Int)= 0.01525575
Iteration 43 RMS(Cart)= 0.00071954 RMS(Int)= 0.01511584
Iteration 44 RMS(Cart)= 0.00070179 RMS(Int)= 0.01497967
Iteration 45 RMS(Cart)= 0.00068473 RMS(Int)= 0.01484710
Iteration 46 RMS(Cart)= 0.00066833 RMS(Int)= 0.01471797
Iteration 47 RMS(Cart)= 0.00065254 RMS(Int)= 0.01459216
Iteration 48 RMS(Cart)= 0.00063734 RMS(Int)= 0.01446955
Iteration 49 RMS(Cart)= 0.00062270 RMS(Int)= 0.01435001
Iteration 50 RMS(Cart)= 0.00060858 RMS(Int)= 0.01423344
Iteration 51 RMS(Cart)= 0.00059497 RMS(Int)= 0.01411971
Iteration 52 RMS(Cart)= 0.00058184 RMS(Int)= 0.01400874
Iteration 53 RMS(Cart)= 0.00056916 RMS(Int)= 0.01390042
Iteration 54 RMS(Cart)= 0.00055692 RMS(Int)= 0.01379467
Iteration 55 RMS(Cart)= 0.00054509 RMS(Int)= 0.01369138
Iteration 56 RMS(Cart)= 0.00053366 RMS(Int)= 0.01359048
Iteration 57 RMS(Cart)= 0.00052260 RMS(Int)= 0.01349189
Iteration 58 RMS(Cart)= 0.00051190 RMS(Int)= 0.01339553
Iteration 59 RMS(Cart)= 0.00050154 RMS(Int)= 0.01330133
Iteration 60 RMS(Cart)= 0.00049151 RMS(Int)= 0.01320922
Iteration 61 RMS(Cart)= 0.00048180 RMS(Int)= 0.01311912
Iteration 62 RMS(Cart)= 0.00047238 RMS(Int)= 0.01303099
Iteration 63 RMS(Cart)= 0.00046326 RMS(Int)= 0.01294474
Iteration 64 RMS(Cart)= 0.00045440 RMS(Int)= 0.01286034
Iteration 65 RMS(Cart)= 0.00044582 RMS(Int)= 0.01277771
Iteration 66 RMS(Cart)= 0.00043748 RMS(Int)= 0.01269681
Iteration 67 RMS(Cart)= 0.00042939 RMS(Int)= 0.01261758
Iteration 68 RMS(Cart)= 0.00042154 RMS(Int)= 0.01253998
Iteration 69 RMS(Cart)= 0.00041390 RMS(Int)= 0.01246395
Iteration 70 RMS(Cart)= 0.00040649 RMS(Int)= 0.01238945
Iteration 71 RMS(Cart)= 0.00039928 RMS(Int)= 0.01231644
Iteration 72 RMS(Cart)= 0.00039227 RMS(Int)= 0.01224488
Iteration 73 RMS(Cart)= 0.00038545 RMS(Int)= 0.01217471
Iteration 74 RMS(Cart)= 0.00037881 RMS(Int)= 0.01210591
Iteration 75 RMS(Cart)= 0.00037235 RMS(Int)= 0.01203844
Iteration 76 RMS(Cart)= 0.00036606 RMS(Int)= 0.01197225
Iteration 77 RMS(Cart)= 0.00035994 RMS(Int)= 0.01190732
Iteration 78 RMS(Cart)= 0.00035398 RMS(Int)= 0.01184361
New curvilinear step failed, DQL= 3.14D+00 SP=-2.01D-01.
Iteration 1 RMS(Cart)= 0.12213266 RMS(Int)= 0.02619312
Iteration 2 RMS(Cart)= 0.00332776 RMS(Int)= 0.02552034
Iteration 3 RMS(Cart)= 0.00303442 RMS(Int)= 0.02490298
Iteration 4 RMS(Cart)= 0.00280871 RMS(Int)= 0.02432822
Iteration 5 RMS(Cart)= 0.00262351 RMS(Int)= 0.02378845
Iteration 6 RMS(Cart)= 0.00246569 RMS(Int)= 0.02327860
Iteration 7 RMS(Cart)= 0.00232790 RMS(Int)= 0.02279498
Iteration 8 RMS(Cart)= 0.00220557 RMS(Int)= 0.02233476
Iteration 9 RMS(Cart)= 0.00209565 RMS(Int)= 0.02189568
Iteration 10 RMS(Cart)= 0.00199589 RMS(Int)= 0.02147594
Iteration 11 RMS(Cart)= 0.00190092 RMS(Int)= 0.02107685
Iteration 12 RMS(Cart)= 0.00181317 RMS(Int)= 0.02069684
Iteration 13 RMS(Cart)= 0.00173188 RMS(Int)= 0.02033449
Iteration 14 RMS(Cart)= 0.00165641 RMS(Int)= 0.01998854
Iteration 15 RMS(Cart)= 0.00158618 RMS(Int)= 0.01965783
Iteration 16 RMS(Cart)= 0.00152070 RMS(Int)= 0.01934134
Iteration 17 RMS(Cart)= 0.00145952 RMS(Int)= 0.01903812
Iteration 18 RMS(Cart)= 0.00140226 RMS(Int)= 0.01874731
Iteration 19 RMS(Cart)= 0.00134857 RMS(Int)= 0.01846815
Iteration 20 RMS(Cart)= 0.00129815 RMS(Int)= 0.01819991
Iteration 21 RMS(Cart)= 0.00125072 RMS(Int)= 0.01794194
Iteration 22 RMS(Cart)= 0.00120604 RMS(Int)= 0.01769365
Iteration 23 RMS(Cart)= 0.00116390 RMS(Int)= 0.01745447
Iteration 24 RMS(Cart)= 0.00112409 RMS(Int)= 0.01722390
Iteration 25 RMS(Cart)= 0.00108644 RMS(Int)= 0.01700147
Iteration 26 RMS(Cart)= 0.00105079 RMS(Int)= 0.01678675
Iteration 27 RMS(Cart)= 0.00101699 RMS(Int)= 0.01657933
Iteration 28 RMS(Cart)= 0.00098491 RMS(Int)= 0.01637883
Iteration 29 RMS(Cart)= 0.00095443 RMS(Int)= 0.01618491
Iteration 30 RMS(Cart)= 0.00092544 RMS(Int)= 0.01599724
Iteration 31 RMS(Cart)= 0.00089785 RMS(Int)= 0.01581552
Iteration 32 RMS(Cart)= 0.00087155 RMS(Int)= 0.01563947
Iteration 33 RMS(Cart)= 0.00084647 RMS(Int)= 0.01546882
Iteration 34 RMS(Cart)= 0.00082253 RMS(Int)= 0.01530332
Iteration 35 RMS(Cart)= 0.00079965 RMS(Int)= 0.01514274
Iteration 36 RMS(Cart)= 0.00077778 RMS(Int)= 0.01498687
Iteration 37 RMS(Cart)= 0.00075685 RMS(Int)= 0.01483549
Iteration 38 RMS(Cart)= 0.00073681 RMS(Int)= 0.01468841
Iteration 39 RMS(Cart)= 0.00071761 RMS(Int)= 0.01454546
Iteration 40 RMS(Cart)= 0.00069919 RMS(Int)= 0.01440646
Iteration 41 RMS(Cart)= 0.00068151 RMS(Int)= 0.01427125
Iteration 42 RMS(Cart)= 0.00066454 RMS(Int)= 0.01413967
Iteration 43 RMS(Cart)= 0.00064824 RMS(Int)= 0.01401159
Iteration 44 RMS(Cart)= 0.00063256 RMS(Int)= 0.01388687
Iteration 45 RMS(Cart)= 0.00061747 RMS(Int)= 0.01376536
Iteration 46 RMS(Cart)= 0.00060296 RMS(Int)= 0.01364697
Iteration 47 RMS(Cart)= 0.00058897 RMS(Int)= 0.01353156
Iteration 48 RMS(Cart)= 0.00057550 RMS(Int)= 0.01341902
Iteration 49 RMS(Cart)= 0.00056251 RMS(Int)= 0.01330926
Iteration 50 RMS(Cart)= 0.00054998 RMS(Int)= 0.01320217
Iteration 51 RMS(Cart)= 0.00053789 RMS(Int)= 0.01309766
Iteration 52 RMS(Cart)= 0.00052621 RMS(Int)= 0.01299563
Iteration 53 RMS(Cart)= 0.00051493 RMS(Int)= 0.01289600
Iteration 54 RMS(Cart)= 0.00050403 RMS(Int)= 0.01279869
Iteration 55 RMS(Cart)= 0.00049349 RMS(Int)= 0.01270362
Iteration 56 RMS(Cart)= 0.00048330 RMS(Int)= 0.01261071
Iteration 57 RMS(Cart)= 0.00047343 RMS(Int)= 0.01251990
Iteration 58 RMS(Cart)= 0.00046388 RMS(Int)= 0.01243111
Iteration 59 RMS(Cart)= 0.00045463 RMS(Int)= 0.01234428
Iteration 60 RMS(Cart)= 0.00044567 RMS(Int)= 0.01225935
Iteration 61 RMS(Cart)= 0.00043698 RMS(Int)= 0.01217626
Iteration 62 RMS(Cart)= 0.00042856 RMS(Int)= 0.01209494
Iteration 63 RMS(Cart)= 0.00042039 RMS(Int)= 0.01201535
Iteration 64 RMS(Cart)= 0.00041247 RMS(Int)= 0.01193744
Iteration 65 RMS(Cart)= 0.00040478 RMS(Int)= 0.01186114
Iteration 66 RMS(Cart)= 0.00039731 RMS(Int)= 0.01178642
Iteration 67 RMS(Cart)= 0.00039006 RMS(Int)= 0.01171323
Iteration 68 RMS(Cart)= 0.00038301 RMS(Int)= 0.01164152
Iteration 69 RMS(Cart)= 0.00037616 RMS(Int)= 0.01157125
Iteration 70 RMS(Cart)= 0.00036950 RMS(Int)= 0.01150237
Iteration 71 RMS(Cart)= 0.00036303 RMS(Int)= 0.01143486
Iteration 72 RMS(Cart)= 0.00035673 RMS(Int)= 0.01136866
Iteration 73 RMS(Cart)= 0.00035060 RMS(Int)= 0.01130375
Iteration 74 RMS(Cart)= 0.00034464 RMS(Int)= 0.01124009
Iteration 75 RMS(Cart)= 0.00033883 RMS(Int)= 0.01117764
Iteration 76 RMS(Cart)= 0.00033318 RMS(Int)= 0.01111637
Iteration 77 RMS(Cart)= 0.00032767 RMS(Int)= 0.01105625
Iteration 78 RMS(Cart)= 0.00032231 RMS(Int)= 0.01099725
Iteration 79 RMS(Cart)= 0.00031708 RMS(Int)= 0.01093934
Iteration 80 RMS(Cart)= 0.00031198 RMS(Int)= 0.01088249
Iteration 81 RMS(Cart)= 0.00030701 RMS(Int)= 0.01082667
Iteration 82 RMS(Cart)= 0.00030216 RMS(Int)= 0.01077186
Iteration 83 RMS(Cart)= 0.00029743 RMS(Int)= 0.01071804
Iteration 84 RMS(Cart)= 0.00029282 RMS(Int)= 0.01066516
Iteration 85 RMS(Cart)= 0.00028832 RMS(Int)= 0.01061323
Iteration 86 RMS(Cart)= 0.00028392 RMS(Int)= 0.01056220
Iteration 87 RMS(Cart)= 0.00027963 RMS(Int)= 0.01051205
Iteration 88 RMS(Cart)= 0.00027544 RMS(Int)= 0.01046278
Iteration 89 RMS(Cart)= 0.00027134 RMS(Int)= 0.01041435
Iteration 90 RMS(Cart)= 0.00026734 RMS(Int)= 0.01036674
Iteration 91 RMS(Cart)= 0.00026343 RMS(Int)= 0.01031993
Iteration 92 RMS(Cart)= 0.00025961 RMS(Int)= 0.01027392
Iteration 93 RMS(Cart)= 0.00025588 RMS(Int)= 0.01022866
Iteration 94 RMS(Cart)= 0.00025223 RMS(Int)= 0.01018416
Iteration 95 RMS(Cart)= 0.00024866 RMS(Int)= 0.01014039
Iteration 96 RMS(Cart)= 0.00024516 RMS(Int)= 0.01009734
New curvilinear step failed, DQL= 3.14D+00 SP=-2.10D-01.
Iteration 1 RMS(Cart)= 0.12839274 RMS(Int)= 0.02424820
Iteration 2 RMS(Cart)= 0.00293803 RMS(Int)= 0.02362210
Iteration 3 RMS(Cart)= 0.00269955 RMS(Int)= 0.02304337
Iteration 4 RMS(Cart)= 0.00251198 RMS(Int)= 0.02250191
Iteration 5 RMS(Cart)= 0.00235587 RMS(Int)= 0.02199154
Iteration 6 RMS(Cart)= 0.00222181 RMS(Int)= 0.02150938
Iteration 7 RMS(Cart)= 0.00210149 RMS(Int)= 0.02105396
Iteration 8 RMS(Cart)= 0.00199161 RMS(Int)= 0.02062297
Iteration 9 RMS(Cart)= 0.00189092 RMS(Int)= 0.02021436
Iteration 10 RMS(Cart)= 0.00179837 RMS(Int)= 0.01982632
Iteration 11 RMS(Cart)= 0.00171305 RMS(Int)= 0.01945724
Iteration 12 RMS(Cart)= 0.00163420 RMS(Int)= 0.01910569
Iteration 13 RMS(Cart)= 0.00156113 RMS(Int)= 0.01877036
Iteration 14 RMS(Cart)= 0.00149328 RMS(Int)= 0.01845012
Iteration 15 RMS(Cart)= 0.00143011 RMS(Int)= 0.01814390
Iteration 16 RMS(Cart)= 0.00137120 RMS(Int)= 0.01785076
Iteration 17 RMS(Cart)= 0.00131615 RMS(Int)= 0.01756985
Iteration 18 RMS(Cart)= 0.00126461 RMS(Int)= 0.01730038
Iteration 19 RMS(Cart)= 0.00121628 RMS(Int)= 0.01704164
Iteration 20 RMS(Cart)= 0.00117087 RMS(Int)= 0.01679298
Iteration 21 RMS(Cart)= 0.00112816 RMS(Int)= 0.01655379
Iteration 22 RMS(Cart)= 0.00108791 RMS(Int)= 0.01632353
Iteration 23 RMS(Cart)= 0.00104994 RMS(Int)= 0.01610168
Iteration 24 RMS(Cart)= 0.00101407 RMS(Int)= 0.01588779
Iteration 25 RMS(Cart)= 0.00098013 RMS(Int)= 0.01568142
Iteration 26 RMS(Cart)= 0.00094799 RMS(Int)= 0.01548218
Iteration 27 RMS(Cart)= 0.00091752 RMS(Int)= 0.01528968
Iteration 28 RMS(Cart)= 0.00088859 RMS(Int)= 0.01510358
Iteration 29 RMS(Cart)= 0.00086110 RMS(Int)= 0.01492358
Iteration 30 RMS(Cart)= 0.00083495 RMS(Int)= 0.01474935
Iteration 31 RMS(Cart)= 0.00081006 RMS(Int)= 0.01458064
Iteration 32 RMS(Cart)= 0.00078633 RMS(Int)= 0.01441716
Iteration 33 RMS(Cart)= 0.00076370 RMS(Int)= 0.01425870
Iteration 34 RMS(Cart)= 0.00074210 RMS(Int)= 0.01410500
Iteration 35 RMS(Cart)= 0.00072145 RMS(Int)= 0.01395587
Iteration 36 RMS(Cart)= 0.00070171 RMS(Int)= 0.01381109
Iteration 37 RMS(Cart)= 0.00068282 RMS(Int)= 0.01367048
Iteration 38 RMS(Cart)= 0.00066473 RMS(Int)= 0.01353387
Iteration 39 RMS(Cart)= 0.00064739 RMS(Int)= 0.01340107
Iteration 40 RMS(Cart)= 0.00063076 RMS(Int)= 0.01327194
Iteration 41 RMS(Cart)= 0.00061480 RMS(Int)= 0.01314633
Iteration 42 RMS(Cart)= 0.00059947 RMS(Int)= 0.01302409
Iteration 43 RMS(Cart)= 0.00058474 RMS(Int)= 0.01290509
Iteration 44 RMS(Cart)= 0.00057058 RMS(Int)= 0.01278921
Iteration 45 RMS(Cart)= 0.00055696 RMS(Int)= 0.01267632
Iteration 46 RMS(Cart)= 0.00054384 RMS(Int)= 0.01256632
Iteration 47 RMS(Cart)= 0.00053121 RMS(Int)= 0.01245908
Iteration 48 RMS(Cart)= 0.00051904 RMS(Int)= 0.01235452
Iteration 49 RMS(Cart)= 0.00050731 RMS(Int)= 0.01225254
Iteration 50 RMS(Cart)= 0.00049599 RMS(Int)= 0.01215303
Iteration 51 RMS(Cart)= 0.00048506 RMS(Int)= 0.01205592
Iteration 52 RMS(Cart)= 0.00047451 RMS(Int)= 0.01196112
Iteration 53 RMS(Cart)= 0.00046432 RMS(Int)= 0.01186855
Iteration 54 RMS(Cart)= 0.00045447 RMS(Int)= 0.01177814
Iteration 55 RMS(Cart)= 0.00044495 RMS(Int)= 0.01168981
Iteration 56 RMS(Cart)= 0.00043573 RMS(Int)= 0.01160349
Iteration 57 RMS(Cart)= 0.00042682 RMS(Int)= 0.01151911
Iteration 58 RMS(Cart)= 0.00041819 RMS(Int)= 0.01143662
Iteration 59 RMS(Cart)= 0.00040983 RMS(Int)= 0.01135595
Iteration 60 RMS(Cart)= 0.00040173 RMS(Int)= 0.01127705
Iteration 61 RMS(Cart)= 0.00039388 RMS(Int)= 0.01119985
Iteration 62 RMS(Cart)= 0.00038627 RMS(Int)= 0.01112431
Iteration 63 RMS(Cart)= 0.00037889 RMS(Int)= 0.01105037
Iteration 64 RMS(Cart)= 0.00037173 RMS(Int)= 0.01097799
Iteration 65 RMS(Cart)= 0.00036478 RMS(Int)= 0.01090712
Iteration 66 RMS(Cart)= 0.00035803 RMS(Int)= 0.01083772
Iteration 67 RMS(Cart)= 0.00035147 RMS(Int)= 0.01076973
Iteration 68 RMS(Cart)= 0.00034511 RMS(Int)= 0.01070312
Iteration 69 RMS(Cart)= 0.00033892 RMS(Int)= 0.01063786
Iteration 70 RMS(Cart)= 0.00033290 RMS(Int)= 0.01057389
Iteration 71 RMS(Cart)= 0.00032705 RMS(Int)= 0.01051119
Iteration 72 RMS(Cart)= 0.00032136 RMS(Int)= 0.01044972
Iteration 73 RMS(Cart)= 0.00031582 RMS(Int)= 0.01038944
Iteration 74 RMS(Cart)= 0.00031043 RMS(Int)= 0.01033032
Iteration 75 RMS(Cart)= 0.00030519 RMS(Int)= 0.01027234
Iteration 76 RMS(Cart)= 0.00030008 RMS(Int)= 0.01021545
Iteration 77 RMS(Cart)= 0.00029510 RMS(Int)= 0.01015963
Iteration 78 RMS(Cart)= 0.00029025 RMS(Int)= 0.01010486
Iteration 79 RMS(Cart)= 0.00028553 RMS(Int)= 0.01005110
Iteration 80 RMS(Cart)= 0.00028092 RMS(Int)= 0.00999832
Iteration 81 RMS(Cart)= 0.00027643 RMS(Int)= 0.00994651
Iteration 82 RMS(Cart)= 0.00027205 RMS(Int)= 0.00989564
Iteration 83 RMS(Cart)= 0.00026778 RMS(Int)= 0.00984568
Iteration 84 RMS(Cart)= 0.00026361 RMS(Int)= 0.00979661
Iteration 85 RMS(Cart)= 0.00025955 RMS(Int)= 0.00974841
Iteration 86 RMS(Cart)= 0.00025558 RMS(Int)= 0.00970105
Iteration 87 RMS(Cart)= 0.00025170 RMS(Int)= 0.00965452
Iteration 88 RMS(Cart)= 0.00024791 RMS(Int)= 0.00960880
Iteration 89 RMS(Cart)= 0.00024422 RMS(Int)= 0.00956386
Iteration 90 RMS(Cart)= 0.00024061 RMS(Int)= 0.00951969
Iteration 91 RMS(Cart)= 0.00023708 RMS(Int)= 0.00947627
Iteration 92 RMS(Cart)= 0.00023363 RMS(Int)= 0.00943358
Iteration 93 RMS(Cart)= 0.00023025 RMS(Int)= 0.00939161
Iteration 94 RMS(Cart)= 0.00022696 RMS(Int)= 0.00935033
Iteration 95 RMS(Cart)= 0.00022373 RMS(Int)= 0.00930973
Iteration 96 RMS(Cart)= 0.00022058 RMS(Int)= 0.00926980
Iteration 97 RMS(Cart)= 0.00021750 RMS(Int)= 0.00923052
Iteration 98 RMS(Cart)= 0.00021448 RMS(Int)= 0.00919188
Iteration 99 RMS(Cart)= 0.00021153 RMS(Int)= 0.00915385
Iteration100 RMS(Cart)= 0.00020863 RMS(Int)= 0.00911644
New curvilinear step not converged.
Iteration 1 RMS(Cart)= 0.13411727 RMS(Int)= 0.02279664
Iteration 2 RMS(Cart)= 0.00278583 RMS(Int)= 0.02216524
Iteration 3 RMS(Cart)= 0.00259046 RMS(Int)= 0.02157866
Iteration 4 RMS(Cart)= 0.00241733 RMS(Int)= 0.02103181
Iteration 5 RMS(Cart)= 0.00226297 RMS(Int)= 0.02052041
Iteration 6 RMS(Cart)= 0.00212457 RMS(Int)= 0.02004081
Iteration 7 RMS(Cart)= 0.00199987 RMS(Int)= 0.01958986
Iteration 8 RMS(Cart)= 0.00188701 RMS(Int)= 0.01916486
Iteration 9 RMS(Cart)= 0.00178443 RMS(Int)= 0.01876344
Iteration 10 RMS(Cart)= 0.00169086 RMS(Int)= 0.01838355
Iteration 11 RMS(Cart)= 0.00160519 RMS(Int)= 0.01802336
Iteration 12 RMS(Cart)= 0.00152652 RMS(Int)= 0.01768127
Iteration 13 RMS(Cart)= 0.00145405 RMS(Int)= 0.01735587
Iteration 14 RMS(Cart)= 0.00138711 RMS(Int)= 0.01704587
Iteration 15 RMS(Cart)= 0.00132512 RMS(Int)= 0.01675014
Iteration 16 RMS(Cart)= 0.00126757 RMS(Int)= 0.01646765
Iteration 17 RMS(Cart)= 0.00121403 RMS(Int)= 0.01619749
Iteration 18 RMS(Cart)= 0.00116411 RMS(Int)= 0.01593883
Iteration 19 RMS(Cart)= 0.00111748 RMS(Int)= 0.01569090
Iteration 20 RMS(Cart)= 0.00107383 RMS(Int)= 0.01545302
Iteration 21 RMS(Cart)= 0.00103291 RMS(Int)= 0.01522456
Iteration 22 RMS(Cart)= 0.00099447 RMS(Int)= 0.01500495
Iteration 23 RMS(Cart)= 0.00095831 RMS(Int)= 0.01479366
Iteration 24 RMS(Cart)= 0.00092425 RMS(Int)= 0.01459022
Iteration 25 RMS(Cart)= 0.00089212 RMS(Int)= 0.01439417
Iteration 26 RMS(Cart)= 0.00086176 RMS(Int)= 0.01420510
Iteration 27 RMS(Cart)= 0.00083304 RMS(Int)= 0.01402264
Iteration 28 RMS(Cart)= 0.00080585 RMS(Int)= 0.01384644
Iteration 29 RMS(Cart)= 0.00078006 RMS(Int)= 0.01367617
Iteration 30 RMS(Cart)= 0.00075558 RMS(Int)= 0.01351153
Iteration 31 RMS(Cart)= 0.00073232 RMS(Int)= 0.01335224
Iteration 32 RMS(Cart)= 0.00071019 RMS(Int)= 0.01319803
Iteration 33 RMS(Cart)= 0.00068913 RMS(Int)= 0.01304867
Iteration 34 RMS(Cart)= 0.00066904 RMS(Int)= 0.01290392
Iteration 35 RMS(Cart)= 0.00064989 RMS(Int)= 0.01276357
Iteration 36 RMS(Cart)= 0.00063160 RMS(Int)= 0.01262743
Iteration 37 RMS(Cart)= 0.00061412 RMS(Int)= 0.01249529
Iteration 38 RMS(Cart)= 0.00059741 RMS(Int)= 0.01236699
Iteration 39 RMS(Cart)= 0.00058141 RMS(Int)= 0.01224236
Iteration 40 RMS(Cart)= 0.00056609 RMS(Int)= 0.01212124
Iteration 41 RMS(Cart)= 0.00055140 RMS(Int)= 0.01200350
Iteration 42 RMS(Cart)= 0.00053731 RMS(Int)= 0.01188898
Iteration 43 RMS(Cart)= 0.00052380 RMS(Int)= 0.01177756
Iteration 44 RMS(Cart)= 0.00051081 RMS(Int)= 0.01166911
Iteration 45 RMS(Cart)= 0.00049833 RMS(Int)= 0.01156352
Iteration 46 RMS(Cart)= 0.00048633 RMS(Int)= 0.01146067
Iteration 47 RMS(Cart)= 0.00047478 RMS(Int)= 0.01136047
Iteration 48 RMS(Cart)= 0.00046366 RMS(Int)= 0.01126281
Iteration 49 RMS(Cart)= 0.00045296 RMS(Int)= 0.01116759
Iteration 50 RMS(Cart)= 0.00044264 RMS(Int)= 0.01107473
Iteration 51 RMS(Cart)= 0.00043268 RMS(Int)= 0.01098415
Iteration 52 RMS(Cart)= 0.00042308 RMS(Int)= 0.01089575
Iteration 53 RMS(Cart)= 0.00041381 RMS(Int)= 0.01080947
Iteration 54 RMS(Cart)= 0.00040486 RMS(Int)= 0.01072524
Iteration 55 RMS(Cart)= 0.00039621 RMS(Int)= 0.01064297
Iteration 56 RMS(Cart)= 0.00038785 RMS(Int)= 0.01056260
Iteration 57 RMS(Cart)= 0.00037977 RMS(Int)= 0.01048407
Iteration 58 RMS(Cart)= 0.00037195 RMS(Int)= 0.01040733
Iteration 59 RMS(Cart)= 0.00036438 RMS(Int)= 0.01033230
Iteration 60 RMS(Cart)= 0.00035705 RMS(Int)= 0.01025894
Iteration 61 RMS(Cart)= 0.00034995 RMS(Int)= 0.01018719
Iteration 62 RMS(Cart)= 0.00034307 RMS(Int)= 0.01011700
Iteration 63 RMS(Cart)= 0.00033641 RMS(Int)= 0.01004832
Iteration 64 RMS(Cart)= 0.00032994 RMS(Int)= 0.00998111
Iteration 65 RMS(Cart)= 0.00032367 RMS(Int)= 0.00991532
Iteration 66 RMS(Cart)= 0.00031758 RMS(Int)= 0.00985090
Iteration 67 RMS(Cart)= 0.00031167 RMS(Int)= 0.00978782
Iteration 68 RMS(Cart)= 0.00030594 RMS(Int)= 0.00972604
Iteration 69 RMS(Cart)= 0.00030036 RMS(Int)= 0.00966552
Iteration 70 RMS(Cart)= 0.00029495 RMS(Int)= 0.00960622
Iteration 71 RMS(Cart)= 0.00028969 RMS(Int)= 0.00954810
Iteration 72 RMS(Cart)= 0.00028457 RMS(Int)= 0.00949114
Iteration 73 RMS(Cart)= 0.00027959 RMS(Int)= 0.00943530
Iteration 74 RMS(Cart)= 0.00027475 RMS(Int)= 0.00938055
Iteration 75 RMS(Cart)= 0.00027004 RMS(Int)= 0.00932685
Iteration 76 RMS(Cart)= 0.00026545 RMS(Int)= 0.00927419
Iteration 77 RMS(Cart)= 0.00026099 RMS(Int)= 0.00922253
Iteration 78 RMS(Cart)= 0.00025664 RMS(Int)= 0.00917184
Iteration 79 RMS(Cart)= 0.00025240 RMS(Int)= 0.00912211
Iteration 80 RMS(Cart)= 0.00024828 RMS(Int)= 0.00907330
Iteration 81 RMS(Cart)= 0.00024425 RMS(Int)= 0.00902538
Iteration 82 RMS(Cart)= 0.00024033 RMS(Int)= 0.00897835
Iteration 83 RMS(Cart)= 0.00023651 RMS(Int)= 0.00893217
Iteration 84 RMS(Cart)= 0.00023277 RMS(Int)= 0.00888682
Iteration 85 RMS(Cart)= 0.00022914 RMS(Int)= 0.00884228
Iteration 86 RMS(Cart)= 0.00022559 RMS(Int)= 0.00879853
Iteration 87 RMS(Cart)= 0.00022212 RMS(Int)= 0.00875556
Iteration 88 RMS(Cart)= 0.00021874 RMS(Int)= 0.00871333
Iteration 89 RMS(Cart)= 0.00021543 RMS(Int)= 0.00867184
Iteration 90 RMS(Cart)= 0.00021221 RMS(Int)= 0.00863107
Iteration 91 RMS(Cart)= 0.00020905 RMS(Int)= 0.00859099
Iteration 92 RMS(Cart)= 0.00020598 RMS(Int)= 0.00855160
Iteration 93 RMS(Cart)= 0.00020297 RMS(Int)= 0.00851287
Iteration 94 RMS(Cart)= 0.00020002 RMS(Int)= 0.00847479
Iteration 95 RMS(Cart)= 0.00019715 RMS(Int)= 0.00843735
Iteration 96 RMS(Cart)= 0.00019434 RMS(Int)= 0.00840053
Iteration 97 RMS(Cart)= 0.00019159 RMS(Int)= 0.00836431
Iteration 98 RMS(Cart)= 0.00018890 RMS(Int)= 0.00832869
Iteration 99 RMS(Cart)= 0.00018627 RMS(Int)= 0.00829364
Iteration100 RMS(Cart)= 0.00018369 RMS(Int)= 0.00825916
New curvilinear step not converged.
Iteration 1 RMS(Cart)= 0.13988696 RMS(Int)= 0.02182631
Iteration 2 RMS(Cart)= 0.00410174 RMS(Int)= 0.02084399
Iteration 3 RMS(Cart)= 0.00363271 RMS(Int)= 0.01997457
Iteration 4 RMS(Cart)= 0.00324695 RMS(Int)= 0.01919815
Iteration 5 RMS(Cart)= 0.00292494 RMS(Int)= 0.01849945
Iteration 6 RMS(Cart)= 0.00265268 RMS(Int)= 0.01786654
Iteration 7 RMS(Cart)= 0.00241993 RMS(Int)= 0.01728992
Iteration 8 RMS(Cart)= 0.00221909 RMS(Int)= 0.01676190
Iteration 9 RMS(Cart)= 0.00204430 RMS(Int)= 0.01627622
Iteration 10 RMS(Cart)= 0.00189104 RMS(Int)= 0.01582766
Iteration 11 RMS(Cart)= 0.00175576 RMS(Int)= 0.01541189
Iteration 12 RMS(Cart)= 0.00163564 RMS(Int)= 0.01502525
Iteration 13 RMS(Cart)= 0.00152840 RMS(Int)= 0.01466461
Iteration 14 RMS(Cart)= 0.00143218 RMS(Int)= 0.01432730
Iteration 15 RMS(Cart)= 0.00134546 RMS(Int)= 0.01401104
Iteration 16 RMS(Cart)= 0.00126698 RMS(Int)= 0.01371381
Iteration 17 RMS(Cart)= 0.00119571 RMS(Int)= 0.01343386
Iteration 18 RMS(Cart)= 0.00113071 RMS(Int)= 0.01316968
Iteration 19 RMS(Cart)= 0.00107126 RMS(Int)= 0.01291992
Iteration 20 RMS(Cart)= 0.00101671 RMS(Int)= 0.01268338
Iteration 21 RMS(Cart)= 0.00096653 RMS(Int)= 0.01245901
Iteration 22 RMS(Cart)= 0.00092025 RMS(Int)= 0.01224585
Iteration 23 RMS(Cart)= 0.00087746 RMS(Int)= 0.01204307
Iteration 24 RMS(Cart)= 0.00083779 RMS(Int)= 0.01184988
Iteration 25 RMS(Cart)= 0.00080095 RMS(Int)= 0.01166562
Iteration 26 RMS(Cart)= 0.00076666 RMS(Int)= 0.01148966
Iteration 27 RMS(Cart)= 0.00073468 RMS(Int)= 0.01132143
Iteration 28 RMS(Cart)= 0.00070479 RMS(Int)= 0.01116043
Iteration 29 RMS(Cart)= 0.00067683 RMS(Int)= 0.01100619
Iteration 30 RMS(Cart)= 0.00065061 RMS(Int)= 0.01085828
Iteration 31 RMS(Cart)= 0.00062598 RMS(Int)= 0.01071632
Iteration 32 RMS(Cart)= 0.00060284 RMS(Int)= 0.01057994
Iteration 33 RMS(Cart)= 0.00058104 RMS(Int)= 0.01044882
Iteration 34 RMS(Cart)= 0.00056048 RMS(Int)= 0.01032265
Iteration 35 RMS(Cart)= 0.00054107 RMS(Int)= 0.01020116
Iteration 36 RMS(Cart)= 0.00052272 RMS(Int)= 0.01008408
Iteration 37 RMS(Cart)= 0.00050535 RMS(Int)= 0.00997118
Iteration 38 RMS(Cart)= 0.00048890 RMS(Int)= 0.00986224
Iteration 39 RMS(Cart)= 0.00047329 RMS(Int)= 0.00975705
Iteration 40 RMS(Cart)= 0.00045846 RMS(Int)= 0.00965541
Iteration 41 RMS(Cart)= 0.00044437 RMS(Int)= 0.00955715
Iteration 42 RMS(Cart)= 0.00043097 RMS(Int)= 0.00946210
Iteration 43 RMS(Cart)= 0.00041820 RMS(Int)= 0.00937011
Iteration 44 RMS(Cart)= 0.00040601 RMS(Int)= 0.00928104
Iteration 45 RMS(Cart)= 0.00039442 RMS(Int)= 0.00919474
Iteration 46 RMS(Cart)= 0.00038333 RMS(Int)= 0.00911108
Iteration 47 RMS(Cart)= 0.00037274 RMS(Int)= 0.00902995
Iteration 48 RMS(Cart)= 0.00036261 RMS(Int)= 0.00895124
Iteration 49 RMS(Cart)= 0.00035292 RMS(Int)= 0.00887484
Iteration 50 RMS(Cart)= 0.00034363 RMS(Int)= 0.00880064
Iteration 51 RMS(Cart)= 0.00033473 RMS(Int)= 0.00872856
Iteration 52 RMS(Cart)= 0.00032620 RMS(Int)= 0.00865851
Iteration 53 RMS(Cart)= 0.00031801 RMS(Int)= 0.00859040
Iteration 54 RMS(Cart)= 0.00031015 RMS(Int)= 0.00852415
Iteration 55 RMS(Cart)= 0.00030259 RMS(Int)= 0.00845969
Iteration 56 RMS(Cart)= 0.00029533 RMS(Int)= 0.00839696
Iteration 57 RMS(Cart)= 0.00028835 RMS(Int)= 0.00833587
Iteration 58 RMS(Cart)= 0.00028161 RMS(Int)= 0.00827637
Iteration 59 RMS(Cart)= 0.00027513 RMS(Int)= 0.00821840
Iteration 60 RMS(Cart)= 0.00026889 RMS(Int)= 0.00816190
Iteration 61 RMS(Cart)= 0.00026287 RMS(Int)= 0.00810681
Iteration 62 RMS(Cart)= 0.00025707 RMS(Int)= 0.00805309
Iteration 63 RMS(Cart)= 0.00025147 RMS(Int)= 0.00800068
Iteration 64 RMS(Cart)= 0.00024606 RMS(Int)= 0.00794955
Iteration 65 RMS(Cart)= 0.00024083 RMS(Int)= 0.00789963
Iteration 66 RMS(Cart)= 0.00023579 RMS(Int)= 0.00785090
Iteration 67 RMS(Cart)= 0.00023091 RMS(Int)= 0.00780331
Iteration 68 RMS(Cart)= 0.00022619 RMS(Int)= 0.00775682
Iteration 69 RMS(Cart)= 0.00022162 RMS(Int)= 0.00771139
Iteration 70 RMS(Cart)= 0.00021720 RMS(Int)= 0.00766699
Iteration 71 RMS(Cart)= 0.00021292 RMS(Int)= 0.00762359
Iteration 72 RMS(Cart)= 0.00020877 RMS(Int)= 0.00758115
Iteration 73 RMS(Cart)= 0.00020475 RMS(Int)= 0.00753965
Iteration 74 RMS(Cart)= 0.00020085 RMS(Int)= 0.00749905
Iteration 75 RMS(Cart)= 0.00019707 RMS(Int)= 0.00745932
Iteration 76 RMS(Cart)= 0.00019341 RMS(Int)= 0.00742044
Iteration 77 RMS(Cart)= 0.00018985 RMS(Int)= 0.00738238
Iteration 78 RMS(Cart)= 0.00018640 RMS(Int)= 0.00734512
Iteration 79 RMS(Cart)= 0.00018304 RMS(Int)= 0.00730863
Iteration 80 RMS(Cart)= 0.00017978 RMS(Int)= 0.00727288
Iteration 81 RMS(Cart)= 0.00017662 RMS(Int)= 0.00723787
Iteration 82 RMS(Cart)= 0.00017354 RMS(Int)= 0.00720356
Iteration 83 RMS(Cart)= 0.00017054 RMS(Int)= 0.00716994
Iteration 84 RMS(Cart)= 0.00016763 RMS(Int)= 0.00713698
Iteration 85 RMS(Cart)= 0.00016480 RMS(Int)= 0.00710467
Iteration 86 RMS(Cart)= 0.00016204 RMS(Int)= 0.00707299
Iteration 87 RMS(Cart)= 0.00015936 RMS(Int)= 0.00704192
Iteration 88 RMS(Cart)= 0.00015675 RMS(Int)= 0.00701145
Iteration 89 RMS(Cart)= 0.00015421 RMS(Int)= 0.00698155
Iteration 90 RMS(Cart)= 0.00015172 RMS(Int)= 0.00695221
Iteration 91 RMS(Cart)= 0.00014931 RMS(Int)= 0.00692342
Iteration 92 RMS(Cart)= 0.00014695 RMS(Int)= 0.00689517
Iteration 93 RMS(Cart)= 0.00014466 RMS(Int)= 0.00686743
Iteration 94 RMS(Cart)= 0.00014242 RMS(Int)= 0.00684020
Iteration 95 RMS(Cart)= 0.00014023 RMS(Int)= 0.00681346
Iteration 96 RMS(Cart)= 0.00013810 RMS(Int)= 0.00678720
Iteration 97 RMS(Cart)= 0.00013602 RMS(Int)= 0.00676140
Iteration 98 RMS(Cart)= 0.00013399 RMS(Int)= 0.00673607
Iteration 99 RMS(Cart)= 0.00013201 RMS(Int)= 0.00671117
Iteration100 RMS(Cart)= 0.00013008 RMS(Int)= 0.00668671
New curvilinear step not converged.
Iteration 1 RMS(Cart)= 0.14320164 RMS(Int)= 0.02169604
Iteration 2 RMS(Cart)= 0.02436535 RMS(Int)= 0.01554067
Iteration 3 RMS(Cart)= 0.02607940 RMS(Int)= 0.00906955
Iteration 4 RMS(Cart)= 0.02767129 RMS(Int)= 0.00414459
Iteration 5 RMS(Cart)= 0.00298241 RMS(Int)= 0.00379242
Iteration 6 RMS(Cart)= 0.00066591 RMS(Int)= 0.00378558
Iteration 7 RMS(Cart)= 0.00001168 RMS(Int)= 0.00378558
Iteration 8 RMS(Cart)= 0.00000026 RMS(Int)= 0.00378558
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.52508 0.14045 0.00524 -0.06268 -0.01583 2.50925
R2 2.70060 0.10082 -0.04711 -0.01057 -0.05794 2.64265
R3 2.63325 -0.05823 0.09697 -0.04104 0.09293 2.72618
R4 2.79311 -0.00523 -0.00717 0.00462 -0.00532 2.78779
R5 2.63512 -0.05622 -0.02843 -0.02488 -0.04036 2.59476
R6 2.78670 -0.00070 0.00072 -0.01436 -0.00502 2.78168
R7 3.80439 0.22977 0.05480 0.18932 0.12148 3.92588
R8 2.08667 -0.20937 -0.01200 -0.07725 -0.03594 2.05073
R9 2.65127 -0.00050 0.00172 -0.00211 0.00088 2.65215
R10 2.64685 0.00045 -0.00050 0.00389 0.00106 2.64791
R11 2.63670 -0.00090 0.00165 -0.00530 -0.00047 2.63623
R12 2.04950 0.00033 0.00037 -0.00069 0.00009 2.04959
R13 2.63669 -0.00079 0.00133 -0.00458 -0.00050 2.63619
R14 2.05143 -0.00002 -0.00001 -0.00235 -0.00095 2.05048
R15 2.64003 0.00013 0.00004 -0.00003 0.00002 2.64005
R16 2.05153 -0.00018 0.00064 -0.00158 0.00001 2.05154
R17 2.64016 0.00003 0.00143 -0.00351 0.00002 2.64019
R18 2.05140 -0.00015 0.00015 -0.00067 -0.00012 2.05128
R19 2.05198 -0.00030 0.00127 -0.00295 0.00009 2.05206
R20 2.65068 0.00348 0.00171 -0.00164 0.00106 2.65174
R21 2.64892 -0.00073 0.00255 -0.00419 0.00087 2.64979
R22 2.63792 -0.00116 0.00497 -0.01219 0.00010 2.63802
R23 2.05173 -0.00051 0.00095 -0.00288 -0.00020 2.05154
R24 2.64006 -0.00083 0.00549 -0.01286 0.00035 2.64041
R25 2.05289 -0.00034 0.00160 -0.00423 -0.00009 2.05280
R26 2.64141 -0.00035 0.00204 -0.00497 0.00005 2.64146
R27 2.05193 -0.00006 0.00151 -0.00342 0.00014 2.05208
R28 2.63995 -0.00044 0.00229 -0.00507 0.00026 2.64022
R29 2.05161 -0.00017 0.00114 -0.00242 0.00017 2.05178
R30 2.05325 -0.00076 0.00408 -0.00908 0.00045 2.05370
A1 1.72691 0.36868 0.07196 0.07988 0.11988 1.84679
A2 1.91967 0.12274 0.06143 -0.08470 0.05191 1.97157
A3 2.06939 -0.05764 -0.02409 0.07904 -0.00428 2.06511
A4 2.29379 -0.06531 -0.03924 0.00674 -0.04844 2.24535
A5 1.73029 0.02675 0.02299 0.08494 0.07287 1.80316
A6 2.36625 -0.02971 -0.04393 -0.10139 -0.09101 2.27525
A7 2.17995 0.00785 0.02681 0.00893 0.02382 2.20377
A8 2.08404 0.00193 -0.00507 0.01164 -0.00041 2.08363
A9 2.11457 -0.00315 0.00536 -0.01249 0.00036 2.11493
A10 2.08455 0.00123 -0.00027 0.00084 0.00006 2.08462
A11 2.09830 -0.00086 0.00112 -0.00352 -0.00029 2.09801
A12 2.07631 0.00090 -0.00059 0.00263 0.00046 2.07677
A13 2.10857 -0.00004 -0.00053 0.00089 -0.00017 2.10840
A14 2.09810 -0.00083 -0.00111 0.00161 -0.00047 2.09763
A15 2.08797 0.00014 0.00067 -0.00132 0.00014 2.08812
A16 2.09711 0.00069 0.00044 -0.00029 0.00033 2.09744
A17 2.09621 0.00027 -0.00068 0.00249 0.00032 2.09653
A18 2.09058 -0.00024 0.00061 -0.00236 -0.00033 2.09024
A19 2.09639 -0.00003 0.00006 -0.00012 0.00002 2.09641
A20 2.09736 0.00001 0.00188 -0.00352 0.00047 2.09783
A21 2.08963 -0.00011 -0.00133 0.00198 -0.00053 2.08910
A22 2.09618 0.00010 -0.00055 0.00154 0.00007 2.09625
A23 2.09181 0.00018 -0.00095 0.00215 -0.00009 2.09172
A24 2.09661 -0.00019 0.00013 -0.00086 -0.00021 2.09640
A25 2.09476 0.00001 0.00082 -0.00128 0.00030 2.09506
A26 2.09114 0.00924 0.00158 0.00680 0.00431 2.09545
A27 2.10867 -0.00754 0.00039 -0.00958 -0.00344 2.10523
A28 2.08337 -0.00169 -0.00198 0.00276 -0.00087 2.08250
A29 2.09855 0.00119 0.00084 -0.00097 0.00046 2.09901
A30 2.08316 -0.00082 -0.00138 0.00190 -0.00061 2.08255
A31 2.10146 -0.00037 0.00052 -0.00090 0.00015 2.10161
A32 2.09958 0.00040 0.00100 -0.00252 -0.00001 2.09957
A33 2.08202 -0.00029 -0.00211 0.00327 -0.00080 2.08122
A34 2.10159 -0.00011 0.00111 -0.00074 0.00081 2.10239
A35 2.09711 -0.00095 0.00151 -0.00287 0.00036 2.09747
A36 2.09042 0.00081 0.00012 -0.00043 -0.00006 2.09037
A37 2.09565 0.00014 -0.00162 0.00329 -0.00030 2.09535
A38 2.09586 0.00066 0.00089 -0.00044 0.00071 2.09657
A39 2.09072 -0.00039 0.00060 -0.00230 -0.00032 2.09040
A40 2.09660 -0.00026 -0.00148 0.00273 -0.00039 2.09621
A41 2.09189 0.00040 -0.00229 0.00406 -0.00066 2.09123
A42 2.09532 -0.00011 0.00100 -0.00151 0.00040 2.09572
A43 2.09597 -0.00029 0.00128 -0.00255 0.00026 2.09623
A44 3.54510 0.23797 0.22101 0.14566 0.26748 3.81258
A45 0.36469 -0.02595 -0.29884 0.08328 -0.26552 0.09917
D1 0.11947 -0.12624 -0.13667 0.13896 -0.07984 0.03963
D2 -3.04680 -0.13505 -0.17572 0.17894 -0.10228 3.13411
D3 0.29064 -0.09671 -0.28693 0.17984 -0.21352 0.07711
D4 -2.97693 -0.04873 -0.18152 0.11521 -0.13439 -3.11133
D5 -2.82205 -0.08715 -0.24281 0.13193 -0.18932 -3.01137
D6 0.19356 -0.03916 -0.13740 0.06731 -0.11019 0.08337
D7 -0.83398 0.00580 -0.00290 0.02027 0.00526 -0.82872
D8 2.30028 0.00614 -0.00047 0.01942 0.00736 2.30763
D9 2.27668 -0.00208 -0.04700 0.06925 -0.01936 2.25732
D10 -0.87224 -0.00174 -0.04457 0.06839 -0.01727 -0.88951
D11 -1.03475 -0.02684 -0.08793 0.08220 -0.05462 -1.08937
D12 2.10957 -0.02705 -0.09184 0.09307 -0.05417 2.05540
D13 1.95500 0.03095 0.03901 0.00525 0.04067 1.99566
D14 -1.18386 0.03075 0.03510 0.01612 0.04111 -1.14275
D15 3.13817 -0.00007 0.00287 -0.00385 0.00133 3.13950
D16 0.00081 0.00001 0.00271 -0.00310 0.00148 0.00228
D17 0.00378 -0.00039 0.00046 -0.00295 -0.00072 0.00306
D18 -3.13358 -0.00031 0.00030 -0.00220 -0.00058 -3.13416
D19 -3.14098 0.00004 -0.00419 0.00586 -0.00184 3.14036
D20 -0.00134 0.00006 -0.00118 0.00201 -0.00037 -0.00171
D21 -0.00673 0.00039 -0.00177 0.00505 0.00025 -0.00647
D22 3.13291 0.00041 0.00125 0.00120 0.00172 3.13464
D23 0.00260 0.00015 0.00126 -0.00117 0.00079 0.00339
D24 3.14159 0.00009 0.00094 -0.00083 0.00061 -3.14099
D25 3.13988 0.00007 0.00142 -0.00193 0.00065 3.14053
D26 -0.00432 0.00001 0.00110 -0.00160 0.00046 -0.00385
D27 0.00331 -0.00014 0.00138 -0.00308 0.00015 0.00346
D28 3.14074 -0.00011 0.00186 -0.00322 0.00058 3.14132
D29 -3.13632 -0.00016 -0.00165 0.00080 -0.00133 -3.13765
D30 0.00111 -0.00013 -0.00116 0.00066 -0.00090 0.00021
D31 -0.00605 0.00011 -0.00165 0.00316 -0.00039 -0.00644
D32 3.13716 -0.00004 -0.00066 0.00086 -0.00031 3.13685
D33 3.13815 0.00017 -0.00133 0.00284 -0.00020 3.13795
D34 -0.00182 0.00002 -0.00034 0.00053 -0.00013 -0.00195
D35 0.00310 -0.00011 0.00034 -0.00106 -0.00008 0.00302
D36 -3.14011 0.00003 -0.00065 0.00124 -0.00016 -3.14026
D37 -3.13431 -0.00015 -0.00014 -0.00093 -0.00052 -3.13483
D38 0.00566 0.00000 -0.00114 0.00137 -0.00059 0.00507
D39 3.13919 0.00020 -0.00588 0.01684 0.00086 3.14004
D40 0.00372 0.00002 -0.00341 0.01065 0.00085 0.00457
D41 -0.00510 0.00039 -0.00203 0.00611 0.00041 -0.00469
D42 -3.14057 0.00021 0.00044 -0.00008 0.00041 -3.14016
D43 3.14145 -0.00007 0.00933 -0.02239 0.00038 -3.14136
D44 -0.00282 -0.00010 0.00803 -0.01865 0.00057 -0.00224
D45 0.00258 -0.00029 0.00545 -0.01158 0.00082 0.00339
D46 3.14150 -0.00032 0.00415 -0.00784 0.00101 -3.14068
D47 0.00341 -0.00023 -0.00230 0.00188 -0.00154 0.00187
D48 -3.14121 -0.00019 0.00096 -0.00276 -0.00014 -3.14135
D49 3.13881 -0.00005 -0.00480 0.00814 -0.00154 3.13727
D50 -0.00581 0.00000 -0.00154 0.00351 -0.00014 -0.00595
D51 0.00164 0.00002 -0.00454 0.00905 -0.00092 0.00073
D52 3.13985 0.00005 -0.00178 0.00416 -0.00012 3.13973
D53 -3.13725 0.00005 -0.00322 0.00526 -0.00111 -3.13836
D54 0.00096 0.00008 -0.00046 0.00037 -0.00031 0.00065
D55 0.00084 -0.00004 0.00324 -0.00448 0.00145 0.00229
D56 -3.14049 0.00005 0.00161 -0.00211 0.00076 -3.13973
D57 -3.13771 -0.00008 -0.00003 0.00017 0.00004 -3.13767
D58 0.00414 0.00000 -0.00166 0.00255 -0.00064 0.00350
D59 -0.00336 0.00014 0.00017 -0.00098 -0.00022 -0.00358
D60 3.13797 0.00006 0.00181 -0.00336 0.00046 3.13843
D61 -3.14156 0.00011 -0.00259 0.00394 -0.00102 3.14061
D62 -0.00023 0.00002 -0.00096 0.00156 -0.00034 -0.00056
Item Value Threshold Converged?
Maximum Force 0.368682 0.000450 NO
RMS Force 0.054659 0.000300 NO
Maximum Displacement 0.653426 0.001800 NO
RMS Displacement 0.222365 0.001200 NO
Predicted change in Energy=-2.042043D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.392608 2.380561 -0.264540
2 6 0 -0.801325 1.195642 -0.167034
3 6 0 0.622710 1.292780 0.042439
4 8 0 -0.366847 3.326827 -0.175071
5 6 0 0.832696 2.644089 0.165896
6 1 0 1.647723 3.341052 0.332124
7 6 0 -1.644525 -0.013739 -0.219342
8 6 0 -2.804807 -0.078782 0.567553
9 6 0 -1.310855 -1.095497 -1.045091
10 6 0 -3.615995 -1.213084 0.529519
11 1 0 -3.059868 0.765517 1.198781
12 6 0 -2.122352 -2.229734 -1.077342
13 1 0 -0.418019 -1.046023 -1.659720
14 6 0 -3.274607 -2.292024 -0.289692
15 1 0 -4.512178 -1.255460 1.140793
16 1 0 -1.856494 -3.063062 -1.720127
17 1 0 -3.903774 -3.176702 -0.315867
18 6 0 1.641962 0.238166 0.167720
19 6 0 1.576032 -0.680914 1.226035
20 6 0 2.687730 0.141603 -0.761383
21 6 0 2.539326 -1.683896 1.347889
22 1 0 0.765633 -0.607018 1.944629
23 6 0 3.651429 -0.862335 -0.636133
24 1 0 2.738097 0.854244 -1.579702
25 6 0 3.577733 -1.777616 0.416881
26 1 0 2.480424 -2.391025 2.169901
27 1 0 4.456562 -0.930287 -1.361401
28 1 0 4.325802 -2.560147 0.512316
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.327839 0.000000
3 C 2.310630 1.442634 0.000000
4 O 1.398432 2.175038 2.272418 0.000000
5 C 2.281820 2.208816 1.373088 1.421722 0.000000
6 H 3.243789 3.293901 2.308676 2.077484 1.085200
7 C 2.407940 1.475237 2.629806 3.576843 3.653640
8 C 2.955512 2.485500 3.728914 4.253624 4.561445
9 C 3.563555 2.505977 3.259642 4.604893 4.477254
10 C 4.299798 3.769551 4.948052 5.627096 5.899225
11 H 2.743981 2.674224 3.895705 3.962341 4.443865
12 C 4.737931 3.782455 4.604061 5.896716 5.833704
13 H 3.825942 2.720312 3.074161 4.618293 4.302800
14 C 5.037420 4.277380 5.305677 6.327693 6.437601
15 H 4.992726 4.635594 5.836692 6.317644 6.687644
16 H 5.653933 4.654250 5.312858 6.740693 6.584862
17 H 6.098504 5.363276 6.371319 7.404429 7.519830
18 C 3.739696 2.645463 1.471999 3.700358 2.538382
19 C 4.517440 3.333756 2.491022 4.669033 3.568205
20 C 4.680699 3.692933 2.497127 4.451950 3.250144
21 C 5.880463 4.663334 3.773357 5.989374 4.800120
22 H 4.296982 3.188112 2.692208 4.609856 3.706492
23 C 6.008059 4.927712 3.778640 5.823075 4.569849
24 H 4.595870 3.826185 2.701577 4.210384 3.143440
25 C 6.516062 5.325164 4.277815 6.478075 5.210537
26 H 6.610213 5.394008 4.641941 6.804387 5.664223
27 H 6.810111 5.795814 4.648786 6.541840 5.314246
28 H 7.596994 6.391784 5.364580 7.559757 6.277410
6 7 8 9 10
6 H 0.000000
7 C 4.732614 0.000000
8 C 5.619227 1.403456 0.000000
9 C 5.507529 1.401213 2.422029 0.000000
10 C 6.963178 2.426090 1.395032 2.794082 0.000000
11 H 5.435613 2.149770 1.084595 3.399616 2.161493
12 C 6.872679 2.423864 2.792493 1.395013 2.417963
13 H 5.242248 2.155137 3.404858 1.085068 3.879140
14 C 7.506499 2.802266 2.419508 2.420460 1.397055
15 H 7.728275 3.408118 2.151346 3.879709 1.085631
16 H 7.583136 3.405240 3.877977 2.150514 3.402818
17 H 8.586042 3.888169 3.403714 3.403881 2.157148
18 C 3.107244 3.318776 4.475944 3.459581 5.466547
19 C 4.120732 3.592524 4.470784 3.696486 5.265499
20 C 3.537492 4.368796 5.655316 4.195186 6.575603
21 C 5.203541 4.769723 5.634277 4.571265 6.227308
22 H 4.354941 3.292964 3.863083 3.672715 4.644191
23 C 4.756135 5.379681 6.614061 4.984564 7.368665
24 H 3.320875 4.670263 6.017061 4.525628 7.006935
25 C 5.471095 5.548696 6.606478 5.147907 7.216724
26 H 6.076802 5.326836 5.987291 5.136960 6.422205
27 H 5.385345 6.274362 7.561309 5.778446 8.295886
28 H 6.482957 6.531794 7.550219 6.028484 8.055248
11 12 13 14 15
11 H 0.000000
12 C 3.877009 0.000000
13 H 4.293260 2.155246 0.000000
14 C 3.407378 1.397127 3.404349 0.000000
15 H 2.489360 3.403027 4.964763 2.156926 0.000000
16 H 4.962475 1.085491 2.478166 2.156778 4.301737
17 H 4.306672 2.156399 4.300723 1.085906 2.486601
18 C 4.842354 4.670200 3.038454 5.548309 6.407123
19 C 4.856385 4.624114 3.526631 5.331210 6.115853
20 C 6.104621 5.372147 3.444291 6.457127 7.576854
21 C 6.113333 5.283079 4.265968 6.070692 7.067542
22 H 4.132142 4.483968 3.819043 4.914770 5.377910
23 C 7.145511 5.949874 4.200224 7.080537 8.364000
24 H 6.429949 5.778170 3.684900 6.907658 8.026109
25 C 7.150989 5.909999 4.562186 6.907852 8.139002
26 H 6.449936 5.635260 4.987585 6.259375 7.158565
27 H 8.119545 6.712031 4.885072 7.922995 9.316920
28 H 8.128924 6.649427 5.432693 7.647308 8.955841
16 17 18 19 20
16 H 0.000000
17 H 2.485199 0.000000
18 C 5.167328 6.530725 0.000000
19 C 5.112410 6.215680 1.403241 0.000000
20 C 5.642610 7.393074 1.402208 2.421205 0.000000
21 C 5.535166 6.819830 2.427423 1.395979 2.793474
22 H 5.132070 5.789341 2.153994 1.085626 3.402556
23 C 6.029549 7.908221 2.428012 2.794255 1.397245
24 H 6.039477 7.871483 2.152800 3.402832 1.086297
25 C 5.979131 7.646392 2.805827 2.421630 2.421531
26 H 5.864539 6.895963 3.409456 2.152507 3.879382
27 H 6.673237 8.719789 3.409614 3.880008 2.153540
28 H 6.592232 8.294091 3.892595 3.406193 3.406617
21 22 23 24 25
21 C 0.000000
22 H 2.159110 0.000000
23 C 2.418281 3.879863 0.000000
24 H 3.879749 4.294975 2.161282 0.000000
25 C 1.397801 3.407671 1.397144 3.408522 0.000000
26 H 1.085912 2.484741 3.403230 4.965651 2.157183
27 H 3.403524 4.965611 1.085757 2.487032 2.156987
28 H 2.158123 4.305931 2.157842 4.307600 1.086771
26 27 28
26 H 0.000000
27 H 4.302206 0.000000
28 H 2.486285 2.486837 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.290266 2.487830 -0.142510
2 6 0 -0.747120 1.277029 -0.096561
3 6 0 0.687633 1.309000 0.050589
4 8 0 -0.221549 3.387544 -0.079502
5 6 0 0.961168 2.647036 0.192748
6 1 0 1.812141 3.304900 0.336684
7 6 0 -1.643379 0.105930 -0.136184
8 6 0 -2.769578 0.072082 0.700606
9 6 0 -1.393578 -0.969824 -0.998594
10 6 0 -3.630006 -1.025708 0.675372
11 1 0 -2.959775 0.911771 1.360223
12 6 0 -2.254057 -2.067667 -1.018036
13 1 0 -0.527395 -0.944146 -1.651617
14 6 0 -3.372093 -2.099123 -0.180796
15 1 0 -4.499370 -1.044078 1.325344
16 1 0 -2.053119 -2.896591 -1.689452
17 1 0 -4.039516 -2.955551 -0.197150
18 6 0 1.664796 0.209607 0.107745
19 6 0 1.605841 -0.729809 1.148470
20 6 0 2.663436 0.090133 -0.869307
21 6 0 2.529239 -1.775183 1.205803
22 1 0 0.831862 -0.638125 1.904204
23 6 0 3.587346 -0.956291 -0.808621
24 1 0 2.708496 0.818522 -1.673957
25 6 0 3.520571 -1.891462 0.227239
26 1 0 2.476061 -2.497789 2.014641
27 1 0 4.356032 -1.041662 -1.570659
28 1 0 4.237535 -2.706928 0.272492
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6489872 0.3899511 0.2727136
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1068.4385005327 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1068.4229114228 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.649429424 A.U. after 16 cycles
Convg = 0.5812D-08 -V/T = 2.0072
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1867590897D+00 E2= -0.1041742673D+00
alpha-beta T2 = 0.9451849997D+00 E2= -0.5466830630D+00
beta-beta T2 = 0.1867590897D+00 E2= -0.1041742673D+00
E2(B2PLYPD) = -0.7550315975D+00 E(B2PLYPD) = -0.70740446102150D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.64D-03 Max=6.87D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.64D-04 Max=1.79D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.45D-04 Max=2.11D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.61D-04 Max=8.48D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.45D-04 Max=3.95D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.78D-05 Max=1.18D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.14D-05 Max=5.38D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.37D-06 Max=2.24D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=9.03D-05
LinEq1: Iter= 9 NonCon= 1 RMS=2.24D-06 Max=8.06D-05
LinEq1: Iter= 10 NonCon= 1 RMS=9.04D-07 Max=2.85D-05
LinEq1: Iter= 11 NonCon= 1 RMS=5.04D-07 Max=1.55D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.62D-07 Max=4.11D-06
LinEq1: Iter= 13 NonCon= 1 RMS=8.10D-08 Max=2.61D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.52D-08 Max=9.87D-07
LinEq1: Iter= 15 NonCon= 1 RMS=1.54D-08 Max=3.31D-07
LinEq1: Iter= 16 NonCon= 1 RMS=5.60D-09 Max=9.75D-08
LinEq1: Iter= 17 NonCon= 1 RMS=1.76D-09 Max=3.13D-08
LinEq1: Iter= 18 NonCon= 1 RMS=8.07D-10 Max=2.02D-08
LinEq1: Iter= 19 NonCon= 1 RMS=3.77D-10 Max=1.16D-08
LinEq1: Iter= 20 NonCon= 1 RMS=1.92D-10 Max=5.01D-09
LinEq1: Iter= 21 NonCon= 1 RMS=9.07D-11 Max=2.35D-09
LinEq1: Iter= 22 NonCon= 0 RMS=3.12D-11 Max=4.95D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.013828405 -0.003598488 -0.007947048
2 6 -0.005662298 0.002115973 -0.000011481
3 6 0.001903338 0.019305752 0.007907903
4 8 0.025001873 -0.020454151 0.028867153
5 6 -0.036754108 0.017669576 -0.031883801
6 1 0.001783151 -0.008961660 -0.000593376
7 6 0.000606476 -0.001265176 0.001025095
8 6 -0.000203565 -0.000124721 -0.000956665
9 6 0.002016461 -0.000674870 0.000976823
10 6 0.000273553 0.000491421 -0.000286075
11 1 -0.000062845 -0.000042616 0.000128567
12 6 -0.000028340 0.000204941 0.000117096
13 1 0.000457199 0.000070789 0.000212581
14 6 0.000050773 -0.000073152 -0.000251776
15 1 0.000174300 0.000022580 -0.000029045
16 1 -0.000031490 0.000103043 0.000014008
17 1 0.000172844 0.000274451 0.000046687
18 6 -0.002538904 -0.004472302 0.003611500
19 6 0.000456533 -0.002731929 -0.001454839
20 6 0.000601246 0.000457855 0.000410175
21 6 -0.000731533 0.000539977 0.000075180
22 1 0.000155241 -0.000088331 -0.000197971
23 6 -0.000574562 0.000452405 0.000438405
24 1 -0.000162752 -0.000493318 0.000146944
25 6 0.000135240 0.000190215 -0.000122990
26 1 0.000010046 0.000251662 -0.000243036
27 1 -0.000217989 0.000087101 0.000121167
28 1 -0.000658292 0.000742972 -0.000121183
-------------------------------------------------------------------
Cartesian Forces: Max 0.036754108 RMS 0.008052390
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.059403059 RMS 0.008757090
Search for a local minimum.
Step number 9 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 9 7
DE= 2.62D-03 DEPred=-2.04D-02 R=-1.28D-01
Trust test=-1.28D-01 RLast= 2.60D-01 DXMaxT set to 2.56D-01
Use linear search instead of GDIIS.
Quartic linear search produced a step of -0.62014.
Iteration 1 RMS(Cart)= 0.05986414 RMS(Int)= 0.00241128
Iteration 2 RMS(Cart)= 0.00260703 RMS(Int)= 0.00023041
Iteration 3 RMS(Cart)= 0.00001409 RMS(Int)= 0.00023005
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023005
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.50925 -0.02562 0.01351 0.00000 0.01376 2.52301
R2 2.64265 -0.01786 0.00270 0.00000 0.00229 2.64494
R3 2.72618 0.01226 0.01078 0.00000 0.01154 2.73772
R4 2.78779 -0.00115 -0.00176 0.00000 -0.00176 2.78604
R5 2.59476 -0.01188 0.00497 0.00000 0.00483 2.59959
R6 2.78168 0.00141 0.00362 0.00000 0.00362 2.78530
R7 3.92588 -0.03308 -0.03668 0.00000 -0.03723 3.88865
R8 2.05073 0.02097 0.01382 0.00000 0.01425 2.06498
R9 2.65215 -0.00091 0.00067 0.00000 0.00067 2.65282
R10 2.64791 -0.00007 -0.00101 0.00000 -0.00101 2.64690
R11 2.63623 -0.00066 0.00145 0.00000 0.00145 2.63768
R12 2.04959 0.00006 0.00020 0.00000 0.00020 2.04979
R13 2.63619 -0.00052 0.00125 0.00000 0.00125 2.63744
R14 2.05048 0.00026 0.00058 0.00000 0.00058 2.05106
R15 2.64005 0.00011 0.00001 0.00000 0.00001 2.64006
R16 2.05154 -0.00016 0.00045 0.00000 0.00045 2.05199
R17 2.64019 -0.00020 0.00099 0.00000 0.00099 2.64118
R18 2.05128 -0.00010 0.00018 0.00000 0.00018 2.05146
R19 2.05206 -0.00032 0.00084 0.00000 0.00084 2.05290
R20 2.65174 -0.00004 0.00055 0.00000 0.00055 2.65229
R21 2.64979 -0.00081 0.00126 0.00000 0.00126 2.65104
R22 2.63802 -0.00159 0.00345 0.00000 0.00345 2.64147
R23 2.05154 -0.00025 0.00079 0.00000 0.00079 2.05233
R24 2.64041 -0.00143 0.00366 0.00000 0.00366 2.64407
R25 2.05280 -0.00044 0.00119 0.00000 0.00119 2.05399
R26 2.64146 -0.00052 0.00141 0.00000 0.00141 2.64287
R27 2.05208 -0.00035 0.00098 0.00000 0.00098 2.05305
R28 2.64022 -0.00078 0.00145 0.00000 0.00145 2.64167
R29 2.05178 -0.00025 0.00070 0.00000 0.00070 2.05248
R30 2.05370 -0.00100 0.00260 0.00000 0.00260 2.05630
A1 1.84679 -0.03286 -0.02357 0.00000 -0.02261 1.82418
A2 1.97157 -0.01211 0.01115 0.00000 0.01264 1.98421
A3 2.06511 0.01187 -0.01434 0.00000 -0.01506 2.05005
A4 2.24535 0.00016 0.00236 0.00000 0.00165 2.24700
A5 1.80316 -0.00995 -0.02897 0.00000 -0.02799 1.77517
A6 2.27525 -0.00231 0.02544 0.00000 0.02504 2.30029
A7 2.20377 0.01269 0.00415 0.00000 0.00375 2.20751
A8 2.08363 0.00227 -0.00332 0.00000 -0.00332 2.08031
A9 2.11493 -0.00318 0.00355 0.00000 0.00355 2.11848
A10 2.08462 0.00092 -0.00023 0.00000 -0.00023 2.08438
A11 2.09801 -0.00060 0.00097 0.00000 0.00097 2.09898
A12 2.07677 0.00042 -0.00070 0.00000 -0.00070 2.07607
A13 2.10840 0.00018 -0.00027 0.00000 -0.00027 2.10813
A14 2.09763 -0.00040 -0.00049 0.00000 -0.00049 2.09714
A15 2.08812 -0.00003 0.00038 0.00000 0.00038 2.08850
A16 2.09744 0.00043 0.00011 0.00000 0.00011 2.09755
A17 2.09653 0.00014 -0.00067 0.00000 -0.00067 2.09586
A18 2.09024 -0.00012 0.00064 0.00000 0.00064 2.09088
A19 2.09641 -0.00003 0.00004 0.00000 0.00004 2.09645
A20 2.09783 -0.00023 0.00103 0.00000 0.00103 2.09887
A21 2.08910 0.00010 -0.00061 0.00000 -0.00061 2.08849
A22 2.09625 0.00014 -0.00043 0.00000 -0.00043 2.09582
A23 2.09172 0.00018 -0.00061 0.00000 -0.00061 2.09111
A24 2.09640 -0.00013 0.00022 0.00000 0.00022 2.09662
A25 2.09506 -0.00005 0.00039 0.00000 0.00039 2.09545
A26 2.09545 0.00204 -0.00155 0.00000 -0.00155 2.09389
A27 2.10523 -0.00197 0.00241 0.00000 0.00241 2.10764
A28 2.08250 -0.00007 -0.00086 0.00000 -0.00085 2.08165
A29 2.09901 0.00011 0.00031 0.00000 0.00031 2.09932
A30 2.08255 -0.00003 -0.00059 0.00000 -0.00059 2.08196
A31 2.10161 -0.00008 0.00027 0.00000 0.00027 2.10188
A32 2.09957 -0.00003 0.00071 0.00000 0.00071 2.10028
A33 2.08122 0.00005 -0.00099 0.00000 -0.00099 2.08023
A34 2.10239 -0.00002 0.00028 0.00000 0.00028 2.10267
A35 2.09747 -0.00028 0.00084 0.00000 0.00084 2.09831
A36 2.09037 0.00011 0.00012 0.00000 0.00012 2.09049
A37 2.09535 0.00017 -0.00096 0.00000 -0.00096 2.09439
A38 2.09657 0.00002 0.00018 0.00000 0.00018 2.09676
A39 2.09040 -0.00011 0.00062 0.00000 0.00062 2.09103
A40 2.09621 0.00008 -0.00080 0.00000 -0.00080 2.09540
A41 2.09123 0.00025 -0.00120 0.00000 -0.00120 2.09003
A42 2.09572 -0.00007 0.00046 0.00000 0.00046 2.09618
A43 2.09623 -0.00018 0.00074 0.00000 0.00074 2.09697
A44 3.81258 -0.05940 -0.00995 0.00000 -0.01065 3.80193
A45 0.09917 0.00001 -0.04618 0.00000 -0.04618 0.05299
D1 0.03963 -0.02580 -0.04691 0.00000 -0.04689 -0.00726
D2 3.13411 -0.02733 -0.06054 0.00000 -0.06056 3.07354
D3 0.07711 -0.02012 -0.07001 0.00000 -0.07003 0.00709
D4 -3.11133 -0.00988 -0.04472 0.00000 -0.04465 3.12721
D5 -3.01137 -0.01873 -0.05390 0.00000 -0.05397 -3.06534
D6 0.08337 -0.00850 -0.02861 0.00000 -0.02859 0.05478
D7 -0.82872 0.00284 -0.00531 0.00000 -0.00532 -0.83403
D8 2.30763 0.00316 -0.00489 0.00000 -0.00490 2.30274
D9 2.25732 0.00075 -0.02115 0.00000 -0.02115 2.23617
D10 -0.88951 0.00107 -0.02073 0.00000 -0.02073 -0.91024
D11 -1.08937 -0.00404 -0.02817 0.00000 -0.02813 -1.11751
D12 2.05540 -0.00439 -0.03120 0.00000 -0.03117 2.02424
D13 1.99566 0.00765 0.00230 0.00000 0.00227 1.99793
D14 -1.14275 0.00731 -0.00073 0.00000 -0.00077 -1.14351
D15 3.13950 -0.00007 0.00119 0.00000 0.00120 3.14070
D16 0.00228 0.00007 0.00100 0.00000 0.00100 0.00328
D17 0.00306 -0.00037 0.00077 0.00000 0.00077 0.00383
D18 -3.13416 -0.00023 0.00057 0.00000 0.00057 -3.13359
D19 3.14036 0.00002 -0.00182 0.00000 -0.00182 3.13855
D20 -0.00171 0.00005 -0.00060 0.00000 -0.00060 -0.00231
D21 -0.00647 0.00034 -0.00140 0.00000 -0.00140 -0.00788
D22 3.13464 0.00037 -0.00019 0.00000 -0.00019 3.13445
D23 0.00339 0.00016 0.00040 0.00000 0.00040 0.00379
D24 -3.14099 0.00010 0.00029 0.00000 0.00029 -3.14070
D25 3.14053 0.00002 0.00060 0.00000 0.00060 3.14113
D26 -0.00385 -0.00004 0.00049 0.00000 0.00049 -0.00336
D27 0.00346 -0.00010 0.00088 0.00000 0.00088 0.00434
D28 3.14132 -0.00009 0.00096 0.00000 0.00096 -3.14091
D29 -3.13765 -0.00013 -0.00034 0.00000 -0.00034 -3.13799
D30 0.00021 -0.00012 -0.00026 0.00000 -0.00026 -0.00005
D31 -0.00644 0.00009 -0.00093 0.00000 -0.00093 -0.00736
D32 3.13685 -0.00004 -0.00027 0.00000 -0.00027 3.13658
D33 3.13795 0.00015 -0.00082 0.00000 -0.00082 3.13714
D34 -0.00195 0.00002 -0.00016 0.00000 -0.00016 -0.00211
D35 0.00302 -0.00012 0.00029 0.00000 0.00029 0.00331
D36 -3.14026 0.00001 -0.00036 0.00000 -0.00036 -3.14063
D37 -3.13483 -0.00013 0.00022 0.00000 0.00022 -3.13461
D38 0.00507 0.00000 -0.00044 0.00000 -0.00044 0.00464
D39 3.14004 0.00001 -0.00468 0.00000 -0.00468 3.13536
D40 0.00457 -0.00010 -0.00293 0.00000 -0.00294 0.00164
D41 -0.00469 0.00035 -0.00169 0.00000 -0.00169 -0.00638
D42 -3.14016 0.00024 0.00006 0.00000 0.00006 -3.14010
D43 -3.14136 -0.00004 0.00635 0.00000 0.00635 -3.13501
D44 -0.00224 0.00000 0.00531 0.00000 0.00531 0.00307
D45 0.00339 -0.00039 0.00334 0.00000 0.00334 0.00673
D46 -3.14068 -0.00035 0.00230 0.00000 0.00230 -3.13838
D47 0.00187 -0.00009 -0.00066 0.00000 -0.00066 0.00121
D48 -3.14135 -0.00012 0.00077 0.00000 0.00077 -3.14059
D49 3.13727 0.00002 -0.00243 0.00000 -0.00243 3.13484
D50 -0.00595 -0.00001 -0.00100 0.00000 -0.00100 -0.00695
D51 0.00073 0.00017 -0.00264 0.00000 -0.00264 -0.00191
D52 3.13973 0.00011 -0.00119 0.00000 -0.00119 3.13855
D53 -3.13836 0.00013 -0.00158 0.00000 -0.00158 -3.13994
D54 0.00065 0.00007 -0.00013 0.00000 -0.00013 0.00052
D55 0.00229 -0.00013 0.00139 0.00000 0.00139 0.00367
D56 -3.13973 -0.00002 0.00066 0.00000 0.00066 -3.13907
D57 -3.13767 -0.00010 -0.00004 0.00000 -0.00004 -3.13772
D58 0.00350 0.00001 -0.00077 0.00000 -0.00077 0.00273
D59 -0.00358 0.00009 0.00026 0.00000 0.00026 -0.00332
D60 3.13843 -0.00002 0.00099 0.00000 0.00099 3.13942
D61 3.14061 0.00015 -0.00120 0.00000 -0.00120 3.13941
D62 -0.00056 0.00004 -0.00047 0.00000 -0.00047 -0.00103
Item Value Threshold Converged?
Maximum Force 0.059403 0.000450 NO
RMS Force 0.008757 0.000300 NO
Maximum Displacement 0.243223 0.001800 NO
RMS Displacement 0.060871 0.001200 NO
Predicted change in Energy=-1.472360D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.413644 2.371417 -0.225360
2 6 0 -0.807775 1.183132 -0.166676
3 6 0 0.623600 1.269208 0.039738
4 8 0 -0.382161 3.300395 -0.046363
5 6 0 0.814447 2.629814 0.108510
6 1 0 1.653897 3.314615 0.251528
7 6 0 -1.659374 -0.018340 -0.236126
8 6 0 -2.802672 -0.095046 0.574841
9 6 0 -1.354134 -1.079885 -1.097436
10 6 0 -3.625273 -1.221646 0.526250
11 1 0 -3.035838 0.734664 1.233473
12 6 0 -2.176222 -2.206949 -1.139919
13 1 0 -0.474786 -1.021716 -1.731001
14 6 0 -3.311332 -2.281668 -0.327901
15 1 0 -4.508234 -1.272681 1.156237
16 1 0 -1.931721 -3.025304 -1.810003
17 1 0 -3.948506 -3.160839 -0.362872
18 6 0 1.660182 0.230738 0.179409
19 6 0 1.626981 -0.650736 1.271109
20 6 0 2.686712 0.109519 -0.769059
21 6 0 2.602473 -1.642743 1.405993
22 1 0 0.831616 -0.558047 2.004798
23 6 0 3.661752 -0.884573 -0.632005
24 1 0 2.712871 0.794775 -1.612354
25 6 0 3.620170 -1.763386 0.454327
26 1 0 2.568342 -2.321265 2.253797
27 1 0 4.451037 -0.972461 -1.372934
28 1 0 4.377195 -2.537855 0.560030
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.335119 0.000000
3 C 2.331417 1.448741 0.000000
4 O 1.399642 2.162967 2.268191 0.000000
5 C 2.267736 2.190940 1.375645 1.380411 0.000000
6 H 3.244511 3.282978 2.300012 2.057784 1.092741
7 C 2.402381 1.474306 2.635498 3.561079 3.640231
8 C 2.941625 2.482580 3.726509 4.215897 4.552568
9 C 3.560273 2.507203 3.274574 4.608290 4.463061
10 C 4.285595 3.768475 4.949139 5.594151 5.892314
11 H 2.727391 2.669421 3.886158 3.906783 4.436420
12 C 4.730685 3.783186 4.616737 5.894520 5.822109
13 H 3.829068 2.723848 3.096821 4.639744 4.287142
14 C 5.026225 4.277690 5.312963 6.310209 6.429242
15 H 4.976418 4.634060 5.834680 6.275647 6.682673
16 H 5.648371 4.655611 5.328606 6.747298 6.572859
17 H 6.086895 5.364026 6.378994 7.386917 7.512628
18 C 3.767592 2.667890 1.473916 3.693905 2.544771
19 C 4.540730 3.370213 2.491833 4.624264 3.574053
20 C 4.714309 3.704990 2.501092 4.485751 3.259968
21 C 5.907959 4.699856 3.776512 5.954157 4.809911
22 H 4.312372 3.230264 2.691392 4.535206 3.709267
23 C 6.043714 4.946576 3.784228 5.848946 4.583277
24 H 4.630084 3.825670 2.705466 4.278982 3.151627
25 C 6.549645 5.354839 4.283449 6.473887 5.224163
26 H 6.635035 5.434856 4.644952 6.752723 5.673763
27 H 6.847841 5.810055 4.655105 6.586114 5.328776
28 H 7.632274 6.423220 5.371583 7.556742 6.293000
6 7 8 9 10
6 H 0.000000
7 C 4.724845 0.000000
8 C 5.620616 1.403810 0.000000
9 C 5.493595 1.400680 2.421711 0.000000
10 C 6.965829 2.427740 1.395802 2.795447 0.000000
11 H 5.441872 2.149741 1.084703 3.399096 2.162117
12 C 6.862478 2.423631 2.791591 1.395674 2.417993
13 H 5.221635 2.155148 3.405096 1.085376 3.880815
14 C 7.503840 2.803577 2.419710 2.422208 1.397061
15 H 7.735220 3.409992 2.152623 3.881309 1.085867
16 H 7.569751 3.404863 3.877171 2.150817 3.402849
17 H 8.584632 3.889922 3.404604 3.405983 2.157658
18 C 3.084726 3.354722 4.492168 3.526211 5.492336
19 C 4.094420 3.670397 4.518342 3.831608 5.335441
20 C 3.518656 4.380506 5.655198 4.225039 6.579589
21 C 5.177642 4.847533 5.683465 4.715792 6.303657
22 H 4.329851 3.393826 3.932836 3.830623 4.742397
23 C 4.737646 5.405689 6.623339 5.041219 7.386198
24 H 3.308334 4.655286 5.999735 4.507773 6.986534
25 C 5.449169 5.603168 6.637076 5.255363 7.266024
26 H 6.050490 5.420034 6.051673 5.306374 6.523377
27 H 5.370465 6.288069 7.561745 5.812697 8.300348
28 H 6.462424 6.589537 7.584064 6.141743 8.110058
11 12 13 14 15
11 H 0.000000
12 C 3.876212 0.000000
13 H 4.293246 2.156163 0.000000
14 C 3.407645 1.397652 3.406195 0.000000
15 H 2.490652 3.403449 4.966671 2.157149 0.000000
16 H 4.961772 1.085586 2.478561 2.157069 4.302172
17 H 4.307694 2.157475 4.302831 1.086350 2.487193
18 C 4.839173 4.732963 3.126723 5.593344 6.423691
19 C 4.864425 4.764368 3.683438 5.440929 6.167728
20 C 6.094959 5.399231 3.492864 6.472166 7.575255
21 C 6.121468 5.443887 4.438009 6.195780 7.124708
22 H 4.150089 4.653516 3.984705 5.057309 5.453875
23 C 7.138603 6.007378 4.282237 7.118164 8.372402
24 H 6.414826 5.756455 3.670814 6.885154 8.005237
25 C 7.151906 6.027978 4.700468 6.994727 8.173396
26 H 6.464255 5.834489 5.179583 6.421627 7.237547
27 H 8.109311 6.745281 4.939066 7.941063 9.314256
28 H 8.131173 6.778392 5.575771 7.743868 8.994830
16 17 18 19 20
16 H 0.000000
17 H 2.485957 0.000000
18 C 5.240356 6.576796 0.000000
19 C 5.272209 6.329026 1.403534 0.000000
20 C 5.678081 7.408533 1.402872 2.421426 0.000000
21 C 5.728264 6.953331 2.429475 1.397804 2.794346
22 H 5.317527 5.935483 2.154240 1.086047 3.403133
23 C 6.103880 7.947946 2.430761 2.795857 1.399181
24 H 6.017001 7.847422 2.153301 3.403383 1.086925
25 C 6.127244 7.739867 2.809566 2.424443 2.424003
26 H 6.104155 7.072563 3.411827 2.154647 3.880771
27 H 6.718987 8.738509 3.412672 3.881979 2.155966
28 H 6.757002 8.399831 3.897710 3.410356 3.410689
21 22 23 24 25
21 C 0.000000
22 H 2.161265 0.000000
23 C 2.418746 3.881884 0.000000
24 H 3.881249 4.295700 2.163717 0.000000
25 C 1.398546 3.410694 1.397912 3.411531 0.000000
26 H 1.086430 2.487400 3.404040 4.967667 2.157699
27 H 3.404248 4.968000 1.086126 2.490315 2.157495
28 H 2.160213 4.310236 2.160127 4.312267 1.088147
26 27 28
26 H 0.000000
27 H 4.303138 0.000000
28 H 2.487511 2.488425 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.320548 2.473606 -0.130453
2 6 0 -0.759172 1.262373 -0.112712
3 6 0 0.683556 1.291383 0.015905
4 8 0 -0.245445 3.360520 -0.001864
5 6 0 0.930748 2.642967 0.083114
6 1 0 1.802777 3.293613 0.184645
7 6 0 -1.659475 0.095289 -0.143521
8 6 0 -2.759229 0.055692 0.728062
9 6 0 -1.443011 -0.969716 -1.027157
10 6 0 -3.626547 -1.037879 0.716991
11 1 0 -2.923808 0.888024 1.403870
12 6 0 -2.309504 -2.063824 -1.032160
13 1 0 -0.597720 -0.940003 -1.707334
14 6 0 -3.400954 -2.101760 -0.159962
15 1 0 -4.475359 -1.060293 1.393838
16 1 0 -2.133793 -2.885147 -1.719947
17 1 0 -4.072875 -2.955365 -0.165917
18 6 0 1.684915 0.212532 0.092010
19 6 0 1.676632 -0.676457 1.178075
20 6 0 2.652989 0.060057 -0.911800
21 6 0 2.618588 -1.706483 1.253038
22 1 0 0.926446 -0.559539 1.954638
23 6 0 3.594531 -0.972055 -0.834660
24 1 0 2.660068 0.751094 -1.750741
25 6 0 3.577697 -1.858014 0.246520
26 1 0 2.604062 -2.390524 2.096961
27 1 0 4.338444 -1.083878 -1.618088
28 1 0 4.308573 -2.661994 0.305690
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6524211 0.3812757 0.2710052
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1066.2824352365 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1066.2670699783 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.654744661 A.U. after 13 cycles
Convg = 0.7074D-08 -V/T = 2.0072
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1863430242D+00 E2= -0.1040647253D+00
alpha-beta T2 = 0.9424533401D+00 E2= -0.5460288762D+00
beta-beta T2 = 0.1863430242D+00 E2= -0.1040647253D+00
E2(B2PLYPD) = -0.7541583269D+00 E(B2PLYPD) = -0.70740890298767D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.61D-03 Max=6.40D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.38D-04 Max=1.86D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.26D-04 Max=1.97D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.50D-04 Max=8.54D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.36D-04 Max=3.86D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.46D-05 Max=1.17D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.07D-05 Max=4.38D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.37D-06 Max=2.17D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.56D-06 Max=1.03D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.21D-06 Max=7.52D-05
LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-06 Max=3.38D-05
LinEq1: Iter= 11 NonCon= 1 RMS=4.91D-07 Max=1.82D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-07 Max=4.36D-06
LinEq1: Iter= 13 NonCon= 1 RMS=8.59D-08 Max=2.32D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.49D-08 Max=8.54D-07
LinEq1: Iter= 15 NonCon= 1 RMS=1.44D-08 Max=3.06D-07
LinEq1: Iter= 16 NonCon= 1 RMS=5.33D-09 Max=9.95D-08
LinEq1: Iter= 17 NonCon= 1 RMS=1.74D-09 Max=4.69D-08
LinEq1: Iter= 18 NonCon= 1 RMS=7.87D-10 Max=2.12D-08
LinEq1: Iter= 19 NonCon= 1 RMS=3.68D-10 Max=1.33D-08
LinEq1: Iter= 20 NonCon= 1 RMS=1.86D-10 Max=6.80D-09
LinEq1: Iter= 21 NonCon= 1 RMS=8.69D-11 Max=2.95D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.92D-11 Max=5.64D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.020416807 -0.011044851 0.004132473
2 6 -0.006817941 0.000523881 0.002213042
3 6 -0.006568529 0.023702441 -0.001975646
4 8 0.016790194 -0.008184984 0.001339119
5 6 -0.018562964 0.012306642 -0.004934346
6 1 -0.003126440 -0.010594399 -0.000232257
7 6 0.000279562 -0.002148935 0.000615159
8 6 -0.000786612 -0.000644977 -0.000937856
9 6 0.001725456 -0.001515401 0.000975580
10 6 0.000671856 0.000882847 -0.000205849
11 1 -0.000034625 -0.000150255 0.000018675
12 6 0.000111338 0.000237702 0.000062618
13 1 0.000352633 0.000073090 0.000293416
14 6 0.000315471 0.000023749 -0.000526674
15 1 0.000336257 0.000071435 -0.000091809
16 1 -0.000079791 0.000110789 0.000054034
17 1 0.000391562 0.000505413 0.000019579
18 6 -0.003497909 -0.004434196 0.000128345
19 6 0.000759640 -0.003087214 -0.001357974
20 6 0.001360898 -0.000622361 0.000428629
21 6 -0.001090717 0.001127465 -0.000355587
22 1 0.000401347 -0.000177714 -0.000308145
23 6 -0.001216414 0.001458166 0.000870867
24 1 -0.000128165 -0.000968103 0.000339822
25 6 -0.000073328 0.000374804 -0.000049649
26 1 -0.000105078 0.000552717 -0.000488915
27 1 -0.000456136 0.000213977 0.000227168
28 1 -0.001368376 0.001408272 -0.000253820
-------------------------------------------------------------------
Cartesian Forces: Max 0.023702441 RMS 0.005215404
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.038720580 RMS 0.005069021
Search for a local minimum.
Step number 10 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 9 7 10
Use linear search instead of GDIIS.
Eigenvalues --- 0.00062 0.00661 0.01299 0.01412 0.01505
Eigenvalues --- 0.01648 0.01862 0.01914 0.02034 0.02049
Eigenvalues --- 0.02089 0.02090 0.02108 0.02111 0.02123
Eigenvalues --- 0.02128 0.02131 0.02135 0.02141 0.02141
Eigenvalues --- 0.02146 0.02156 0.02156 0.02160 0.09230
Eigenvalues --- 0.15979 0.15996 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005
Eigenvalues --- 0.16106 0.17036 0.21999 0.21999 0.22000
Eigenvalues --- 0.22001 0.23477 0.23488 0.24857 0.24983
Eigenvalues --- 0.25207 0.32055 0.35323 0.35344 0.35351
Eigenvalues --- 0.35358 0.35358 0.35388 0.35391 0.35406
Eigenvalues --- 0.35439 0.35579 0.37934 0.38803 0.41260
Eigenvalues --- 0.41510 0.41840 0.41856 0.44137 0.45266
Eigenvalues --- 0.45327 0.45482 0.45635 0.46214 0.46257
Eigenvalues --- 0.46702 0.46879 0.52597 0.69395 0.73427
Eigenvalues --- 0.84524 0.88542 3.211721000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-1.86192613D-02 EMin= 6.24759696D-04
Quartic linear search produced a step of -0.00089.
Maximum step size ( 0.256) exceeded in Quadratic search.
-- Step size scaled by 0.536
Iteration 1 RMS(Cart)= 0.06742031 RMS(Int)= 0.00351603
Iteration 2 RMS(Cart)= 0.00251515 RMS(Int)= 0.00014449
Iteration 3 RMS(Cart)= 0.00003449 RMS(Int)= 0.00014166
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014166
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.52301 -0.02523 0.00001 -0.02871 -0.02857 2.49444
R2 2.64494 -0.00798 0.00000 -0.00201 -0.00223 2.64271
R3 2.73772 -0.00162 0.00001 -0.02528 -0.02487 2.71285
R4 2.78604 0.00018 0.00000 0.00482 0.00482 2.79085
R5 2.59959 -0.01065 0.00000 -0.01754 -0.01762 2.58198
R6 2.78530 -0.00096 0.00000 -0.00184 -0.00184 2.78346
R7 3.88865 -0.02005 -0.00002 -0.01788 -0.01820 3.87045
R8 2.06498 0.00664 0.00001 -0.03707 -0.03681 2.02817
R9 2.65282 -0.00101 0.00000 -0.00357 -0.00357 2.64925
R10 2.64690 0.00034 0.00000 0.00230 0.00230 2.64920
R11 2.63768 -0.00135 0.00000 -0.00474 -0.00474 2.63295
R12 2.04979 -0.00010 0.00000 -0.00046 -0.00046 2.04933
R13 2.63744 -0.00113 0.00000 -0.00427 -0.00427 2.63317
R14 2.05106 0.00012 0.00000 -0.00099 -0.00099 2.05008
R15 2.64006 0.00016 0.00000 -0.00002 -0.00002 2.64004
R16 2.05199 -0.00033 0.00000 -0.00151 -0.00150 2.05049
R17 2.64118 -0.00074 0.00000 -0.00297 -0.00297 2.63821
R18 2.05146 -0.00014 0.00000 -0.00058 -0.00058 2.05088
R19 2.05290 -0.00064 0.00000 -0.00293 -0.00293 2.04998
R20 2.65229 -0.00082 0.00000 -0.00293 -0.00293 2.64937
R21 2.65104 -0.00128 0.00000 -0.00445 -0.00445 2.64659
R22 2.64147 -0.00327 0.00000 -0.01185 -0.01185 2.62962
R23 2.05233 -0.00052 0.00000 -0.00255 -0.00255 2.04979
R24 2.64407 -0.00339 0.00000 -0.01238 -0.01238 2.63169
R25 2.05399 -0.00088 0.00000 -0.00394 -0.00394 2.05005
R26 2.64287 -0.00131 0.00000 -0.00493 -0.00493 2.63794
R27 2.05305 -0.00073 0.00000 -0.00335 -0.00335 2.04971
R28 2.64167 -0.00147 0.00000 -0.00548 -0.00548 2.63619
R29 2.05248 -0.00050 0.00000 -0.00229 -0.00229 2.05019
R30 2.05630 -0.00198 0.00000 -0.00914 -0.00914 2.04716
A1 1.82418 -0.01080 -0.00001 0.03704 0.03758 1.86176
A2 1.98421 -0.01308 0.00000 -0.06544 -0.06467 1.91954
A3 2.05005 0.01472 -0.00001 0.06699 0.06655 2.11661
A4 2.24700 -0.00160 0.00000 -0.00064 -0.00108 2.24591
A5 1.77517 0.00044 -0.00002 0.02176 0.02223 1.79741
A6 2.30029 -0.00883 0.00001 -0.04274 -0.04300 2.25729
A7 2.20751 0.00840 0.00000 0.02120 0.02093 2.22844
A8 2.08031 0.00293 0.00000 0.01139 0.01139 2.09170
A9 2.11848 -0.00366 0.00000 -0.01342 -0.01342 2.10506
A10 2.08438 0.00073 0.00000 0.00204 0.00203 2.08642
A11 2.09898 -0.00076 0.00000 -0.00336 -0.00336 2.09562
A12 2.07607 0.00049 0.00000 0.00241 0.00241 2.07847
A13 2.10813 0.00027 0.00000 0.00095 0.00095 2.10908
A14 2.09714 -0.00011 0.00000 0.00082 0.00082 2.09795
A15 2.08850 -0.00020 0.00000 -0.00107 -0.00107 2.08743
A16 2.09755 0.00031 0.00000 0.00025 0.00025 2.09780
A17 2.09586 0.00030 0.00000 0.00171 0.00171 2.09757
A18 2.09088 -0.00025 0.00000 -0.00177 -0.00177 2.08911
A19 2.09645 -0.00004 0.00000 0.00005 0.00005 2.09650
A20 2.09887 -0.00055 0.00000 -0.00332 -0.00332 2.09554
A21 2.08849 0.00030 0.00000 0.00186 0.00186 2.09035
A22 2.09582 0.00025 0.00000 0.00147 0.00147 2.09729
A23 2.09111 0.00039 0.00000 0.00214 0.00214 2.09325
A24 2.09662 -0.00018 0.00000 -0.00089 -0.00089 2.09573
A25 2.09545 -0.00021 0.00000 -0.00125 -0.00125 2.09420
A26 2.09389 0.00094 0.00000 0.00525 0.00525 2.09915
A27 2.10764 -0.00123 0.00000 -0.00674 -0.00674 2.10090
A28 2.08165 0.00029 0.00000 0.00149 0.00148 2.08313
A29 2.09932 -0.00014 0.00000 -0.00044 -0.00044 2.09888
A30 2.08196 0.00020 0.00000 0.00181 0.00181 2.08377
A31 2.10188 -0.00007 0.00000 -0.00135 -0.00135 2.10053
A32 2.10028 -0.00024 0.00000 -0.00106 -0.00106 2.09922
A33 2.08023 0.00034 0.00000 0.00274 0.00275 2.08297
A34 2.10267 -0.00010 0.00000 -0.00169 -0.00168 2.10099
A35 2.09831 -0.00038 0.00000 -0.00235 -0.00235 2.09596
A36 2.09049 0.00001 0.00000 -0.00073 -0.00073 2.08975
A37 2.09439 0.00037 0.00000 0.00308 0.00308 2.09747
A38 2.09676 -0.00008 0.00000 -0.00104 -0.00105 2.09571
A39 2.09103 -0.00019 0.00000 -0.00162 -0.00162 2.08941
A40 2.09540 0.00028 0.00000 0.00266 0.00266 2.09806
A41 2.09003 0.00056 0.00000 0.00344 0.00344 2.09347
A42 2.09618 -0.00022 0.00000 -0.00121 -0.00121 2.09497
A43 2.09697 -0.00034 0.00000 -0.00222 -0.00222 2.09475
A44 3.80193 -0.03872 0.00000 -0.15307 -0.15341 3.64851
A45 0.05299 -0.00004 -0.00003 0.03113 0.03110 0.08410
D1 -0.00726 0.00080 -0.00003 0.05920 0.05925 0.05198
D2 3.07354 0.00144 -0.00003 0.07336 0.07332 -3.13632
D3 0.00709 0.00069 -0.00004 -0.02511 -0.02537 -0.01828
D4 3.12721 0.00114 -0.00002 -0.01368 -0.01401 3.11320
D5 -3.06534 -0.00066 -0.00003 -0.04367 -0.04339 -3.10872
D6 0.05478 -0.00021 -0.00002 -0.03224 -0.03203 0.02276
D7 -0.83403 0.00164 0.00000 0.02830 0.02804 -0.80600
D8 2.30274 0.00203 0.00000 0.02872 0.02845 2.33119
D9 2.23617 0.00207 -0.00001 0.04292 0.04318 2.27935
D10 -0.91024 0.00247 -0.00001 0.04334 0.04359 -0.86665
D11 -1.11751 0.00146 -0.00002 0.02658 0.02654 -1.09097
D12 2.02424 0.00129 -0.00002 0.02978 0.02974 2.05397
D13 1.99793 0.00185 0.00000 0.04021 0.04024 2.03817
D14 -1.14351 0.00168 0.00000 0.04341 0.04344 -1.10008
D15 3.14070 -0.00001 0.00000 -0.00268 -0.00267 3.13802
D16 0.00328 0.00011 0.00000 -0.00183 -0.00182 0.00146
D17 0.00383 -0.00038 0.00000 -0.00304 -0.00304 0.00079
D18 -3.13359 -0.00026 0.00000 -0.00219 -0.00219 -3.13578
D19 3.13855 -0.00002 0.00000 0.00336 0.00337 -3.14127
D20 -0.00231 0.00000 0.00000 0.00224 0.00224 -0.00007
D21 -0.00788 0.00038 0.00000 0.00380 0.00381 -0.00407
D22 3.13445 0.00040 0.00000 0.00268 0.00268 3.13713
D23 0.00379 0.00012 0.00000 0.00020 0.00020 0.00399
D24 -3.14070 0.00008 0.00000 -0.00021 -0.00021 -3.14091
D25 3.14113 0.00000 0.00000 -0.00066 -0.00066 3.14047
D26 -0.00336 -0.00004 0.00000 -0.00107 -0.00107 -0.00443
D27 0.00434 -0.00013 0.00000 -0.00177 -0.00177 0.00257
D28 -3.14091 -0.00011 0.00000 -0.00181 -0.00181 3.14047
D29 -3.13799 -0.00015 0.00000 -0.00064 -0.00063 -3.13862
D30 -0.00005 -0.00013 0.00000 -0.00068 -0.00068 -0.00073
D31 -0.00736 0.00013 0.00000 0.00186 0.00186 -0.00550
D32 3.13658 -0.00002 0.00000 0.00009 0.00009 3.13667
D33 3.13714 0.00018 0.00000 0.00227 0.00227 3.13941
D34 -0.00211 0.00002 0.00000 0.00050 0.00050 -0.00160
D35 0.00331 -0.00013 0.00000 -0.00110 -0.00110 0.00222
D36 -3.14063 0.00002 0.00000 0.00067 0.00067 -3.13995
D37 -3.13461 -0.00015 0.00000 -0.00106 -0.00105 -3.13566
D38 0.00464 0.00000 0.00000 0.00071 0.00071 0.00535
D39 3.13536 0.00023 0.00000 0.00726 0.00727 -3.14056
D40 0.00164 0.00006 0.00000 0.00425 0.00426 0.00589
D41 -0.00638 0.00040 0.00000 0.00410 0.00410 -0.00228
D42 -3.14010 0.00022 0.00000 0.00110 0.00109 -3.13901
D43 -3.13501 -0.00038 0.00000 -0.01005 -0.01004 3.13814
D44 0.00307 -0.00024 0.00000 -0.00896 -0.00895 -0.00588
D45 0.00673 -0.00055 0.00000 -0.00687 -0.00687 -0.00014
D46 -3.13838 -0.00042 0.00000 -0.00578 -0.00578 3.13902
D47 0.00121 -0.00003 0.00000 0.00066 0.00066 0.00186
D48 -3.14059 -0.00013 0.00000 -0.00166 -0.00166 3.14094
D49 3.13484 0.00015 0.00000 0.00371 0.00371 3.13855
D50 -0.00695 0.00004 0.00000 0.00139 0.00139 -0.00556
D51 -0.00191 0.00034 0.00000 0.00489 0.00488 0.00297
D52 3.13855 0.00019 0.00000 0.00212 0.00212 3.14067
D53 -3.13994 0.00020 0.00000 0.00377 0.00378 -3.13616
D54 0.00052 0.00005 0.00000 0.00101 0.00101 0.00153
D55 0.00367 -0.00019 0.00000 -0.00269 -0.00269 0.00098
D56 -3.13907 -0.00005 0.00000 -0.00109 -0.00109 -3.14016
D57 -3.13772 -0.00009 0.00000 -0.00036 -0.00036 -3.13808
D58 0.00273 0.00005 0.00000 0.00124 0.00124 0.00397
D59 -0.00332 0.00004 0.00000 -0.00007 -0.00007 -0.00340
D60 3.13942 -0.00010 0.00000 -0.00168 -0.00168 3.13774
D61 3.13941 0.00019 0.00000 0.00270 0.00271 -3.14107
D62 -0.00103 0.00005 0.00000 0.00110 0.00110 0.00007
Item Value Threshold Converged?
Maximum Force 0.038721 0.000450 NO
RMS Force 0.005069 0.000300 NO
Maximum Displacement 0.231593 0.001800 NO
RMS Displacement 0.067702 0.001200 NO
Predicted change in Energy=-7.927865D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.351899 2.414558 -0.171149
2 6 0 -0.810855 1.211183 -0.131633
3 6 0 0.609953 1.317646 0.044023
4 8 0 -0.298381 3.330871 -0.092617
5 6 0 0.815191 2.668127 0.074256
6 1 0 1.725079 3.222063 0.205209
7 6 0 -1.643698 -0.006485 -0.200626
8 6 0 -2.798323 -0.107632 0.588038
9 6 0 -1.293873 -1.063282 -1.052751
10 6 0 -3.589777 -1.252492 0.523478
11 1 0 -3.064957 0.716506 1.240536
12 6 0 -2.086031 -2.208120 -1.111406
13 1 0 -0.402858 -0.984271 -1.666556
14 6 0 -3.234036 -2.305461 -0.322957
15 1 0 -4.482504 -1.324102 1.136087
16 1 0 -1.809167 -3.021554 -1.774353
17 1 0 -3.849010 -3.197946 -0.368474
18 6 0 1.616885 0.250761 0.175966
19 6 0 1.565650 -0.639553 1.257760
20 6 0 2.636603 0.117936 -0.774811
21 6 0 2.517814 -1.646593 1.382760
22 1 0 0.774722 -0.538725 1.993179
23 6 0 3.589995 -0.888957 -0.645868
24 1 0 2.674706 0.805430 -1.613129
25 6 0 3.531211 -1.773605 0.431166
26 1 0 2.470483 -2.330356 2.223422
27 1 0 4.375467 -0.984061 -1.388180
28 1 0 4.271216 -2.558750 0.528663
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.320001 0.000000
3 C 2.257959 1.435579 0.000000
4 O 1.398462 2.181108 2.212876 0.000000
5 C 2.195632 2.192967 1.366323 1.306568 0.000000
6 H 3.203358 3.253930 2.212757 2.048153 1.073261
7 C 2.438742 1.476855 2.625284 3.599929 3.643521
8 C 3.004988 2.491431 3.734129 4.305381 4.585444
9 C 3.588309 2.500991 3.239797 4.606674 4.431898
10 C 4.351766 3.771110 4.947042 5.676273 5.914119
11 H 2.794782 2.684870 3.911263 4.033131 4.497175
12 C 4.774116 3.778579 4.586324 5.908810 5.796608
13 H 3.832618 2.709698 3.041494 4.594415 4.225409
14 C 5.083706 4.274950 5.295076 6.359195 6.425776
15 H 5.048478 4.638511 5.839910 6.378508 6.717957
16 H 5.686007 4.648786 5.290301 6.742701 6.532770
17 H 6.146113 5.359748 6.359487 7.436970 7.507437
18 C 3.690012 2.628868 1.472944 3.636958 2.548866
19 C 4.458864 3.317139 2.493419 4.589379 3.592300
20 C 4.641878 3.673395 2.493412 4.404824 3.246834
21 C 5.820847 4.641153 3.770790 5.906169 4.819535
22 H 4.234232 3.176643 2.696752 4.525027 3.737353
23 C 5.963295 4.903315 3.771696 5.764764 4.568475
24 H 4.569698 3.809015 2.696613 4.186771 3.126452
25 C 6.461290 5.298985 4.270768 6.402797 5.218538
26 H 6.546662 5.371774 4.638886 6.714174 5.687156
27 H 6.770117 5.770263 4.639844 6.491685 5.305917
28 H 7.539427 6.362062 5.354079 7.480297 6.282582
6 7 8 9 10
6 H 0.000000
7 C 4.683682 0.000000
8 C 5.629795 1.401921 0.000000
9 C 5.390800 1.401897 2.422566 0.000000
10 C 6.954900 2.421588 1.393295 2.791321 0.000000
11 H 5.504013 2.149335 1.084459 3.400522 2.160223
12 C 6.763499 2.423298 2.794193 1.393415 2.418124
13 H 5.071968 2.155156 3.404400 1.084853 3.876164
14 C 7.444817 2.798112 2.418721 2.416576 1.397050
15 H 7.750370 3.403195 2.148632 3.876391 1.085071
16 H 7.442601 3.405090 3.879466 2.149666 3.402966
17 H 8.521508 3.882912 3.401308 3.399081 2.155823
18 C 2.973415 3.292324 4.448855 3.421837 5.430457
19 C 4.005666 3.581561 4.446991 3.700660 5.243405
20 C 3.380372 4.320433 5.607732 4.113535 6.506262
21 C 5.071377 4.745023 5.591180 4.560803 6.180320
22 H 4.271246 3.308295 3.863537 3.719131 4.660294
23 C 4.593770 5.326212 6.553137 4.903887 7.283451
24 H 3.169898 4.615515 5.969327 4.422186 6.931369
25 C 5.316942 5.504685 6.546990 5.097844 7.140628
26 H 5.954676 5.310637 5.947714 5.148705 6.385793
27 H 5.220624 6.212590 7.492451 5.679807 8.195828
28 H 6.324969 6.483219 7.482639 5.975576 7.968786
11 12 13 14 15
11 H 0.000000
12 C 3.878577 0.000000
13 H 4.293087 2.153850 0.000000
14 C 3.406668 1.396081 3.400937 0.000000
15 H 2.486851 3.402322 4.961230 2.156513 0.000000
16 H 4.963835 1.085278 2.477872 2.156291 4.301015
17 H 4.304252 2.154020 4.296666 1.084802 2.485218
18 C 4.823885 4.627635 2.999925 5.505872 6.372171
19 C 4.825113 4.626891 3.541959 5.320798 6.087986
20 C 6.076816 5.275140 3.353862 6.367215 7.510838
21 C 6.063975 5.266077 4.274028 6.035508 7.012082
22 H 4.109162 4.539739 3.870254 4.955399 5.384222
23 C 7.101015 5.845869 4.122349 6.976973 8.278282
24 H 6.410541 5.656662 3.560517 6.801133 7.957307
25 C 7.096842 5.841382 4.527735 6.827894 8.057208
26 H 6.394570 5.647817 5.019956 6.247095 7.109069
27 H 8.072297 6.582239 4.786426 7.796494 9.216897
28 H 8.065575 6.574751 5.398605 7.557659 8.861204
16 17 18 19 20
16 H 0.000000
17 H 2.483661 0.000000
18 C 5.123438 6.485831 0.000000
19 C 5.124161 6.205526 1.401985 0.000000
20 C 5.533566 7.295435 1.400516 2.419106 0.000000
21 C 5.529977 6.783065 2.422390 1.391535 2.789764
22 H 5.199540 5.833332 2.152856 1.084700 3.399937
23 C 5.913746 7.794047 2.422299 2.789978 1.392629
24 H 5.897196 7.754680 2.151164 3.399998 1.084840
25 C 5.911119 7.558826 2.797826 2.415112 2.415085
26 H 5.897064 6.885248 3.403362 2.147101 3.874420
27 H 6.523051 8.578060 3.403103 3.874888 2.148084
28 H 6.518368 8.194602 3.881136 3.396320 3.396417
21 22 23 24 25
21 C 0.000000
22 H 2.153683 0.000000
23 C 2.416385 3.874660 0.000000
24 H 3.874582 4.292103 2.155063 0.000000
25 C 1.395936 3.400448 1.395013 3.400613 0.000000
26 H 1.084659 2.477611 3.400553 4.959233 2.155759
27 H 3.401166 4.959564 1.084914 2.479005 2.155497
28 H 2.153122 4.295437 2.152160 4.295792 1.083312
26 27 28
26 H 0.000000
27 H 4.299435 0.000000
28 H 2.483347 2.482901 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.211437 2.528179 -0.083423
2 6 0 -0.738374 1.295860 -0.081462
3 6 0 0.692622 1.319900 0.030599
4 8 0 -0.105129 3.382664 -0.042990
5 6 0 0.975363 2.656179 0.065989
6 1 0 1.920185 3.156273 0.161415
7 6 0 -1.641270 0.127986 -0.125630
8 6 0 -2.763325 0.081458 0.713542
9 6 0 -1.390504 -0.935388 -1.004076
10 6 0 -3.620608 -1.016117 0.672705
11 1 0 -2.953263 0.910538 1.386299
12 6 0 -2.248223 -2.032979 -1.038982
13 1 0 -0.524801 -0.898459 -1.656841
14 6 0 -3.363468 -2.076077 -0.200284
15 1 0 -4.487650 -1.045545 1.324434
16 1 0 -2.047941 -2.851809 -1.722526
17 1 0 -4.029550 -2.931877 -0.227405
18 6 0 1.642240 0.196411 0.105187
19 6 0 1.588993 -0.703919 1.178561
20 6 0 2.609200 0.019102 -0.892307
21 6 0 2.487074 -1.764489 1.249345
22 1 0 0.838770 -0.568556 1.950194
23 6 0 3.508690 -1.041444 -0.817639
24 1 0 2.648727 0.714452 -1.724054
25 6 0 3.448023 -1.935630 0.251385
26 1 0 2.438659 -2.455628 2.083892
27 1 0 4.253488 -1.170693 -1.595848
28 1 0 4.145870 -2.762379 0.306718
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6443071 0.3972691 0.2766146
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1073.7413144016 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1073.7256508668 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.660006649 A.U. after 14 cycles
Convg = 0.4265D-08 -V/T = 2.0066
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1839239184D+00 E2= -0.1036111821D+00
alpha-beta T2 = 0.9277092778D+00 E2= -0.5428752931D+00
beta-beta T2 = 0.1839239184D+00 E2= -0.1036111821D+00
E2(B2PLYPD) = -0.7500976574D+00 E(B2PLYPD) = -0.70741010430680D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.56D-03 Max=5.58D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=6.73D-04 Max=1.50D-02
LinEq1: Iter= 2 NonCon= 1 RMS=3.78D-04 Max=1.63D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.28D-04 Max=7.35D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.19D-04 Max=3.17D-03
LinEq1: Iter= 5 NonCon= 1 RMS=4.82D-05 Max=1.12D-03
LinEq1: Iter= 6 NonCon= 1 RMS=1.91D-05 Max=4.50D-04
LinEq1: Iter= 7 NonCon= 1 RMS=8.62D-06 Max=1.85D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.07D-06 Max=9.05D-05
LinEq1: Iter= 9 NonCon= 1 RMS=2.02D-06 Max=5.91D-05
LinEq1: Iter= 10 NonCon= 1 RMS=8.59D-07 Max=3.77D-05
LinEq1: Iter= 11 NonCon= 1 RMS=4.39D-07 Max=1.22D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-07 Max=2.63D-06
LinEq1: Iter= 13 NonCon= 1 RMS=7.28D-08 Max=2.02D-06
LinEq1: Iter= 14 NonCon= 1 RMS=2.96D-08 Max=5.58D-07
LinEq1: Iter= 15 NonCon= 1 RMS=1.06D-08 Max=2.14D-07
LinEq1: Iter= 16 NonCon= 1 RMS=4.39D-09 Max=9.33D-08
LinEq1: Iter= 17 NonCon= 1 RMS=1.44D-09 Max=3.43D-08
LinEq1: Iter= 18 NonCon= 1 RMS=5.89D-10 Max=1.53D-08
LinEq1: Iter= 19 NonCon= 1 RMS=2.99D-10 Max=6.72D-09
LinEq1: Iter= 20 NonCon= 1 RMS=1.33D-10 Max=3.86D-09
LinEq1: Iter= 21 NonCon= 1 RMS=6.56D-11 Max=1.54D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.38D-11 Max=4.06D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.016541197 0.002094601 -0.009354563
2 6 0.008599606 0.003110962 0.006570899
3 6 0.001760026 -0.003185144 -0.001447095
4 8 -0.026400249 0.013233370 0.005319660
5 6 0.028607168 -0.023655072 -0.002008703
6 1 0.003251553 0.005857395 -0.000126727
7 6 -0.000111075 0.002924594 0.000736124
8 6 0.000101952 0.001154120 -0.000929367
9 6 0.002886918 0.001062752 0.000785350
10 6 -0.000448230 -0.000666006 -0.000007699
11 1 -0.000108736 0.000152045 0.000108232
12 6 -0.000197867 -0.000115175 0.000110275
13 1 0.000514322 0.000182151 0.000211087
14 6 -0.000492354 0.000023241 0.000263556
15 1 -0.000189228 -0.000158156 0.000124411
16 1 0.000037074 0.000033577 -0.000009518
17 1 -0.000362663 -0.000318166 0.000046841
18 6 -0.002505399 0.000838395 0.000376133
19 6 -0.001942292 -0.000190532 -0.001193162
20 6 -0.000093878 0.001395200 0.000393798
21 6 0.000451898 -0.001153790 0.000439935
22 1 -0.000464383 0.000262098 0.000214065
23 6 0.001710972 -0.000927095 -0.000361831
24 1 -0.000354679 0.000334179 -0.000594727
25 6 0.000632627 -0.000435185 0.000000386
26 1 0.000168309 -0.000490475 0.000341358
27 1 0.000445303 -0.000289056 -0.000164648
28 1 0.001044502 -0.001074827 0.000155932
-------------------------------------------------------------------
Cartesian Forces: Max 0.028607168 RMS 0.005858059
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.042512384 RMS 0.006072847
Search for a local minimum.
Step number 11 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 9 7 10 11
DE= -1.20D-03 DEPred=-7.93D-03 R= 1.52D-01
Trust test= 1.52D-01 RLast= 2.56D-01 DXMaxT set to 2.56D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00065 0.00689 0.01367 0.01430 0.01536
Eigenvalues --- 0.01738 0.01862 0.01914 0.02034 0.02049
Eigenvalues --- 0.02089 0.02090 0.02107 0.02111 0.02123
Eigenvalues --- 0.02128 0.02130 0.02135 0.02140 0.02141
Eigenvalues --- 0.02146 0.02156 0.02156 0.02160 0.15089
Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004
Eigenvalues --- 0.16193 0.21997 0.21999 0.22000 0.22000
Eigenvalues --- 0.23415 0.23484 0.24806 0.24887 0.25211
Eigenvalues --- 0.25534 0.32907 0.34839 0.35324 0.35351
Eigenvalues --- 0.35358 0.35358 0.35386 0.35388 0.35406
Eigenvalues --- 0.35421 0.35459 0.36205 0.38826 0.39881
Eigenvalues --- 0.41404 0.41492 0.41853 0.41907 0.45155
Eigenvalues --- 0.45268 0.45483 0.45597 0.46231 0.46260
Eigenvalues --- 0.46543 0.46815 0.51739 0.71132 0.78720
Eigenvalues --- 0.87345 0.97461 3.447201000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-2.80807384D-03 EMin= 6.46237309D-04
Quartic linear search produced a step of -0.42833.
Maximum step size ( 0.256) exceeded in Quadratic search.
-- Step size scaled by 0.667
Iteration 1 RMS(Cart)= 0.04371009 RMS(Int)= 0.00356652
Iteration 2 RMS(Cart)= 0.01139025 RMS(Int)= 0.00019324
Iteration 3 RMS(Cart)= 0.00020764 RMS(Int)= 0.00009178
Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00009178
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.49444 0.01734 0.01224 -0.01288 -0.00069 2.49375
R2 2.64271 0.01159 0.00096 -0.00742 -0.00638 2.63633
R3 2.71285 -0.01336 0.01065 0.00603 0.01654 2.72939
R4 2.79085 -0.00451 -0.00206 -0.00185 -0.00391 2.78694
R5 2.58198 -0.00288 0.00755 -0.01099 -0.00342 2.57855
R6 2.78346 0.00059 0.00079 -0.00023 0.00056 2.78402
R7 3.87045 0.03137 0.00780 0.00231 0.01022 3.88067
R8 2.02817 -0.02021 0.01577 -0.01008 0.00560 2.03377
R9 2.64925 0.00000 0.00153 -0.00099 0.00054 2.64978
R10 2.64920 -0.00097 -0.00098 0.00044 -0.00055 2.64865
R11 2.63295 0.00098 0.00203 -0.00071 0.00131 2.63426
R12 2.04933 0.00021 0.00020 0.00009 0.00029 2.04962
R13 2.63317 0.00093 0.00183 -0.00077 0.00106 2.63423
R14 2.05008 0.00032 0.00042 -0.00088 -0.00046 2.04962
R15 2.64004 0.00005 0.00001 -0.00021 -0.00020 2.63984
R16 2.05049 0.00024 0.00064 -0.00023 0.00042 2.05090
R17 2.63821 0.00101 0.00127 -0.00022 0.00105 2.63926
R18 2.05088 -0.00001 0.00025 -0.00022 0.00003 2.05091
R19 2.04998 0.00047 0.00125 -0.00043 0.00082 2.05080
R20 2.64937 0.00083 0.00125 -0.00020 0.00105 2.65042
R21 2.64659 0.00160 0.00191 0.00009 0.00200 2.64859
R22 2.62962 0.00295 0.00507 -0.00152 0.00355 2.63317
R23 2.04979 0.00051 0.00109 -0.00035 0.00074 2.05053
R24 2.63169 0.00330 0.00530 -0.00125 0.00405 2.63574
R25 2.05005 0.00066 0.00169 -0.00058 0.00110 2.05115
R26 2.63794 0.00135 0.00211 -0.00042 0.00170 2.63963
R27 2.04971 0.00057 0.00143 -0.00050 0.00093 2.05064
R28 2.63619 0.00109 0.00235 -0.00077 0.00158 2.63777
R29 2.05019 0.00046 0.00098 -0.00024 0.00074 2.05093
R30 2.04716 0.00151 0.00391 -0.00132 0.00259 2.04975
A1 1.86176 0.01390 -0.01610 0.00590 -0.01040 1.85136
A2 1.91954 0.01785 0.02770 -0.00522 0.02197 1.94152
A3 2.11661 -0.00893 -0.02851 0.01173 -0.01684 2.09977
A4 2.24591 -0.00889 0.00046 -0.00448 -0.00407 2.24184
A5 1.79741 0.00739 -0.00952 0.00960 -0.00010 1.79730
A6 2.25729 -0.00669 0.01842 -0.02139 -0.00288 2.25441
A7 2.22844 -0.00067 -0.00896 0.01189 0.00302 2.23146
A8 2.09170 0.00149 -0.00488 0.00352 -0.00136 2.09034
A9 2.10506 -0.00267 0.00575 -0.00491 0.00083 2.10590
A10 2.08642 0.00119 -0.00087 0.00140 0.00053 2.08695
A11 2.09562 -0.00028 0.00144 -0.00098 0.00046 2.09608
A12 2.07847 0.00019 -0.00103 0.00085 -0.00018 2.07829
A13 2.10908 0.00010 -0.00041 0.00013 -0.00028 2.10880
A14 2.09795 -0.00089 -0.00035 -0.00087 -0.00122 2.09674
A15 2.08743 0.00010 0.00046 -0.00008 0.00038 2.08781
A16 2.09780 0.00079 -0.00011 0.00094 0.00084 2.09864
A17 2.09757 -0.00027 -0.00073 0.00023 -0.00050 2.09706
A18 2.08911 0.00027 0.00076 -0.00013 0.00062 2.08974
A19 2.09650 0.00000 -0.00002 -0.00010 -0.00012 2.09638
A20 2.09554 0.00036 0.00142 -0.00017 0.00125 2.09679
A21 2.09035 -0.00023 -0.00079 -0.00004 -0.00084 2.08951
A22 2.09729 -0.00013 -0.00063 0.00022 -0.00041 2.09688
A23 2.09325 -0.00011 -0.00092 0.00041 -0.00051 2.09275
A24 2.09573 -0.00008 0.00038 -0.00052 -0.00013 2.09560
A25 2.09420 0.00019 0.00053 0.00011 0.00064 2.09484
A26 2.09915 0.00026 -0.00225 0.00246 0.00022 2.09936
A27 2.10090 0.00069 0.00289 -0.00145 0.00144 2.10235
A28 2.08313 -0.00095 -0.00064 -0.00102 -0.00166 2.08147
A29 2.09888 0.00053 0.00019 0.00060 0.00078 2.09966
A30 2.08377 -0.00054 -0.00078 -0.00034 -0.00111 2.08265
A31 2.10053 0.00001 0.00058 -0.00024 0.00034 2.10087
A32 2.09922 0.00060 0.00045 0.00062 0.00107 2.10029
A33 2.08297 -0.00054 -0.00118 -0.00022 -0.00140 2.08158
A34 2.10099 -0.00005 0.00072 -0.00040 0.00033 2.10132
A35 2.09596 0.00040 0.00101 -0.00006 0.00095 2.09691
A36 2.08975 0.00006 0.00031 -0.00014 0.00018 2.08993
A37 2.09747 -0.00046 -0.00132 0.00019 -0.00113 2.09634
A38 2.09571 0.00006 0.00045 -0.00019 0.00025 2.09596
A39 2.08941 0.00029 0.00069 0.00004 0.00074 2.09015
A40 2.09806 -0.00035 -0.00114 0.00014 -0.00100 2.09706
A41 2.09347 -0.00063 -0.00147 0.00006 -0.00142 2.09205
A42 2.09497 0.00031 0.00052 0.00014 0.00066 2.09563
A43 2.09475 0.00032 0.00095 -0.00020 0.00075 2.09550
A44 3.64851 0.04251 0.06571 0.00622 0.07206 3.72057
A45 0.08410 0.00028 -0.01332 0.15476 0.14144 0.22554
D1 0.05198 -0.01239 -0.02538 -0.02806 -0.05350 -0.00151
D2 -3.13632 -0.01168 -0.03140 0.01395 -0.01740 3.12946
D3 -0.01828 -0.00451 0.01087 0.00969 0.02084 0.00256
D4 3.11320 -0.00152 0.00600 0.02099 0.02731 3.14050
D5 -3.10872 -0.00537 0.01858 -0.03687 -0.01860 -3.12732
D6 0.02276 -0.00237 0.01372 -0.02557 -0.01214 0.01062
D7 -0.80600 0.00099 -0.01201 0.03714 0.02544 -0.78056
D8 2.33119 0.00129 -0.01219 0.03983 0.02795 2.35914
D9 2.27935 0.00261 -0.01849 0.08784 0.06905 2.34840
D10 -0.86665 0.00291 -0.01867 0.09053 0.07156 -0.79509
D11 -1.09097 -0.00013 -0.01137 0.05710 0.04574 -1.04523
D12 2.05397 -0.00043 -0.01274 0.05847 0.04574 2.09971
D13 2.03817 0.00359 -0.01724 0.07093 0.05368 2.09185
D14 -1.10008 0.00329 -0.01861 0.07230 0.05369 -1.04639
D15 3.13802 0.00011 0.00114 -0.00103 0.00011 3.13814
D16 0.00146 0.00016 0.00078 0.00003 0.00081 0.00226
D17 0.00079 -0.00018 0.00130 -0.00367 -0.00237 -0.00158
D18 -3.13578 -0.00013 0.00094 -0.00261 -0.00168 -3.13745
D19 -3.14127 -0.00011 -0.00144 0.00188 0.00043 -3.14084
D20 -0.00007 0.00001 -0.00096 0.00181 0.00085 0.00077
D21 -0.00407 0.00019 -0.00163 0.00457 0.00293 -0.00114
D22 3.13713 0.00031 -0.00115 0.00450 0.00335 3.14047
D23 0.00399 0.00004 -0.00009 0.00026 0.00017 0.00416
D24 -3.14091 0.00003 0.00009 -0.00001 0.00007 -3.14084
D25 3.14047 -0.00001 0.00028 -0.00081 -0.00053 3.13993
D26 -0.00443 -0.00002 0.00046 -0.00109 -0.00063 -0.00507
D27 0.00257 -0.00006 0.00076 -0.00204 -0.00129 0.00128
D28 3.14047 -0.00002 0.00077 -0.00153 -0.00075 3.13971
D29 -3.13862 -0.00018 0.00027 -0.00197 -0.00171 -3.14033
D30 -0.00073 -0.00014 0.00029 -0.00146 -0.00117 -0.00190
D31 -0.00550 0.00009 -0.00080 0.00229 0.00149 -0.00401
D32 3.13667 0.00000 -0.00004 0.00029 0.00025 3.13692
D33 3.13941 0.00010 -0.00097 0.00256 0.00159 3.14100
D34 -0.00160 0.00001 -0.00022 0.00057 0.00035 -0.00125
D35 0.00222 -0.00008 0.00047 -0.00140 -0.00093 0.00129
D36 -3.13995 0.00001 -0.00029 0.00059 0.00031 -3.13965
D37 -3.13566 -0.00012 0.00045 -0.00191 -0.00146 -3.13713
D38 0.00535 -0.00004 -0.00031 0.00008 -0.00023 0.00512
D39 -3.14056 -0.00009 -0.00311 0.00695 0.00384 -3.13672
D40 0.00589 -0.00013 -0.00182 0.00374 0.00191 0.00781
D41 -0.00228 0.00020 -0.00176 0.00560 0.00384 0.00156
D42 -3.13901 0.00016 -0.00047 0.00238 0.00192 -3.13709
D43 3.13814 0.00000 0.00430 -0.01050 -0.00620 3.13193
D44 -0.00588 0.00000 0.00383 -0.00922 -0.00539 -0.01128
D45 -0.00014 -0.00030 0.00294 -0.00915 -0.00621 -0.00635
D46 3.13902 -0.00030 0.00248 -0.00787 -0.00539 3.13363
D47 0.00186 0.00002 -0.00028 0.00086 0.00057 0.00244
D48 3.14094 -0.00004 0.00071 -0.00175 -0.00104 3.13989
D49 3.13855 0.00005 -0.00159 0.00410 0.00251 3.14106
D50 -0.00556 0.00000 -0.00060 0.00149 0.00090 -0.00467
D51 0.00297 0.00017 -0.00209 0.00625 0.00416 0.00714
D52 3.14067 0.00008 -0.00091 0.00291 0.00200 -3.14052
D53 -3.13616 0.00018 -0.00162 0.00496 0.00334 -3.13282
D54 0.00153 0.00009 -0.00043 0.00162 0.00118 0.00271
D55 0.00098 -0.00014 0.00115 -0.00382 -0.00267 -0.00169
D56 -3.14016 -0.00005 0.00047 -0.00164 -0.00118 -3.14133
D57 -3.13808 -0.00009 0.00016 -0.00120 -0.00105 -3.13913
D58 0.00397 0.00001 -0.00053 0.00098 0.00045 0.00441
D59 -0.00340 0.00005 0.00003 0.00027 0.00031 -0.00309
D60 3.13774 -0.00004 0.00072 -0.00190 -0.00118 3.13656
D61 -3.14107 0.00014 -0.00116 0.00363 0.00247 -3.13860
D62 0.00007 0.00005 -0.00047 0.00146 0.00098 0.00105
Item Value Threshold Converged?
Maximum Force 0.042512 0.000450 NO
RMS Force 0.006073 0.000300 NO
Maximum Displacement 0.202199 0.001800 NO
RMS Displacement 0.055145 0.001200 NO
Predicted change in Energy=-2.983146D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.374073 2.409137 -0.177429
2 6 0 -0.813513 1.216438 -0.109007
3 6 0 0.618684 1.319546 0.046795
4 8 0 -0.333567 3.331898 -0.067316
5 6 0 0.828675 2.667679 0.065025
6 1 0 1.703677 3.282437 0.186269
7 6 0 -1.643094 -0.000910 -0.178668
8 6 0 -2.829397 -0.078429 0.564873
9 6 0 -1.259095 -1.082413 -0.983277
10 6 0 -3.620850 -1.224170 0.500928
11 1 0 -3.120858 0.764677 1.181804
12 6 0 -2.051972 -2.227447 -1.041652
13 1 0 -0.342175 -1.022903 -1.559557
14 6 0 -3.233022 -2.301118 -0.299839
15 1 0 -4.538237 -1.277573 1.078342
16 1 0 -1.749136 -3.060229 -1.668254
17 1 0 -3.847994 -3.194139 -0.345232
18 6 0 1.621547 0.246722 0.164053
19 6 0 1.548993 -0.677334 1.216658
20 6 0 2.660125 0.139806 -0.771004
21 6 0 2.500665 -1.688671 1.331212
22 1 0 0.742969 -0.598131 1.938791
23 6 0 3.614869 -0.869883 -0.651087
24 1 0 2.712086 0.850348 -1.589891
25 6 0 3.535914 -1.786599 0.398574
26 1 0 2.436767 -2.397812 2.150109
27 1 0 4.415667 -0.943316 -1.379938
28 1 0 4.275953 -2.574476 0.488747
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.319636 0.000000
3 C 2.282228 1.444331 0.000000
4 O 1.395086 2.169622 2.229207 0.000000
5 C 2.231082 2.198447 1.364511 1.345180 0.000000
6 H 3.219856 3.269829 2.247132 2.053562 1.076222
7 C 2.425016 1.474786 2.628702 3.582579 3.645600
8 C 2.976065 2.488891 3.756594 4.273074 4.601353
9 C 3.585183 2.499522 3.218153 4.602362 4.418248
10 C 4.325401 3.769580 4.964915 5.646848 5.927460
11 H 2.757358 2.682186 3.947189 3.989977 4.524094
12 C 4.764908 3.776765 4.571464 5.899879 5.786633
13 H 3.841093 2.709410 2.998447 4.603385 4.198875
14 C 5.065292 4.273598 5.297641 6.339699 6.428021
15 H 5.018040 4.637182 5.865403 6.343422 6.737624
16 H 5.681302 4.647206 5.265966 6.739891 6.516003
17 H 6.127409 5.358831 6.362252 7.417385 7.510024
18 C 3.710308 2.635228 1.473240 3.659825 2.549409
19 C 4.473712 3.305328 2.494311 4.611569 3.610295
20 C 4.666577 3.696422 2.495609 4.432474 3.231609
21 C 5.837947 4.636557 3.773718 5.932526 4.834932
22 H 4.243102 3.147820 2.696772 4.541864 3.766147
23 C 5.988812 4.925155 3.775946 5.795335 4.559610
24 H 4.595821 3.841469 2.698374 4.213352 3.096559
25 C 6.484131 5.309745 4.275760 6.433425 5.223122
26 H 6.560998 5.360105 4.641994 6.739533 5.709005
27 H 6.797504 5.798632 4.644696 6.523470 5.290909
28 H 7.563266 6.374246 5.360443 7.512799 6.288359
6 7 8 9 10
6 H 0.000000
7 C 4.702597 0.000000
8 C 5.655750 1.402204 0.000000
9 C 5.403496 1.401606 2.422932 0.000000
10 C 6.982772 2.422754 1.393991 2.793000 0.000000
11 H 5.532300 2.149604 1.084611 3.400806 2.160810
12 C 6.780229 2.422683 2.793491 1.393974 2.418160
13 H 5.076354 2.154928 3.404630 1.084611 3.877604
14 C 7.468827 2.798841 2.418882 2.418412 1.396945
15 H 7.781450 3.404673 2.149822 3.878290 1.085291
16 H 7.455909 3.404342 3.878782 2.149672 3.402907
17 H 8.546904 3.884075 3.401982 3.401306 2.156005
18 C 3.036906 3.291909 4.480768 3.373584 5.455249
19 C 4.094559 3.548789 4.466968 3.590148 5.247721
20 C 3.421592 4.346073 5.653940 4.110859 6.552014
21 C 5.163138 4.722183 5.620473 4.456479 6.195005
22 H 4.364985 3.245552 3.862582 3.575091 4.637057
23 C 4.647105 5.350184 6.605567 4.889892 7.335414
24 H 3.175955 4.656584 6.017779 4.458007 6.984356
25 C 5.394191 5.508541 6.592624 5.039594 7.179560
26 H 6.054693 5.273861 5.968668 5.020735 6.386859
27 H 5.259742 6.248181 7.551243 5.690309 8.258459
28 H 6.404024 6.488745 7.531404 5.918604 8.011428
11 12 13 14 15
11 H 0.000000
12 C 3.878026 0.000000
13 H 4.293202 2.154659 0.000000
14 C 3.406897 1.396637 3.402605 0.000000
15 H 2.488062 3.402668 4.962892 2.156528 0.000000
16 H 4.963302 1.085295 2.478316 2.156555 4.301248
17 H 4.304973 2.155269 4.298792 1.085236 2.485201
18 C 4.877961 4.590205 2.904993 5.502139 6.411111
19 C 4.887548 4.524352 3.376878 5.272960 6.118316
20 C 6.133815 5.280246 3.314742 6.396037 7.566073
21 C 6.135370 5.162099 4.108714 5.992545 7.055430
22 H 4.166466 4.398797 3.687331 4.870333 5.393807
23 C 7.169470 5.840258 4.062872 7.004671 8.344476
24 H 6.458550 5.698213 3.583085 6.851298 8.013407
25 C 7.171826 5.787320 4.411019 6.824296 8.118689
26 H 6.467314 5.510458 4.834720 6.177225 7.145230
27 H 8.141191 6.602559 4.761897 7.843003 9.291247
28 H 8.145127 6.519601 5.284888 7.555217 8.928580
16 17 18 19 20
16 H 0.000000
17 H 2.484657 0.000000
18 C 5.065055 6.481880 0.000000
19 C 4.987841 6.156401 1.402542 0.000000
20 C 5.521491 7.324757 1.401572 2.419325 0.000000
21 C 5.379478 6.736644 2.425047 1.393415 2.790711
22 H 5.028250 5.747431 2.152992 1.085091 3.400445
23 C 5.882584 7.822405 2.425818 2.791665 1.394772
24 H 5.933064 7.806516 2.151733 3.400487 1.085424
25 C 5.815984 7.553576 2.802534 2.418179 2.417842
26 H 5.704427 6.808751 3.406253 2.149306 3.875861
27 H 6.524511 8.626987 3.406935 3.876968 2.150787
28 H 6.417968 8.190117 3.887217 3.400782 3.400765
21 22 23 24 25
21 C 0.000000
22 H 2.155904 0.000000
23 C 2.416894 3.876742 0.000000
24 H 3.876101 4.292681 2.157676 0.000000
25 C 1.396834 3.403714 1.395848 3.403847 0.000000
26 H 1.085153 2.480415 3.401351 4.961244 2.156289
27 H 3.401929 4.962038 1.085308 2.482640 2.155967
28 H 2.155469 4.300063 2.154505 4.300678 1.084684
26 27 28
26 H 0.000000
27 H 4.300329 0.000000
28 H 2.484741 2.484388 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.261390 2.510733 -0.101761
2 6 0 -0.753125 1.293390 -0.067348
3 6 0 0.686840 1.330368 0.038598
4 8 0 -0.177120 3.384570 -0.017904
5 6 0 0.957913 2.667419 0.065184
6 1 0 1.863451 3.240827 0.162434
7 6 0 -1.638681 0.115330 -0.121748
8 6 0 -2.800507 0.080942 0.662570
9 6 0 -1.332247 -0.971412 -0.952164
10 6 0 -3.644569 -1.027367 0.613367
11 1 0 -3.031876 0.927918 1.299346
12 6 0 -2.177503 -2.079026 -0.995742
13 1 0 -0.434319 -0.945217 -1.559964
14 6 0 -3.333972 -2.109781 -0.213292
15 1 0 -4.542647 -1.047456 1.222389
16 1 0 -1.934652 -2.916066 -1.642465
17 1 0 -3.989794 -2.973771 -0.247267
18 6 0 1.643803 0.212372 0.107483
19 6 0 1.566562 -0.721479 1.151072
20 6 0 2.643122 0.071675 -0.865127
21 6 0 2.475094 -1.775732 1.219800
22 1 0 0.790712 -0.616007 1.902308
23 6 0 3.554983 -0.981142 -0.791130
24 1 0 2.698360 0.790046 -1.676938
25 6 0 3.471581 -1.907336 0.249831
26 1 0 2.408003 -2.492171 2.032063
27 1 0 4.325642 -1.080527 -1.548825
28 1 0 4.178047 -2.728598 0.304351
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6477092 0.3981728 0.2751117
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1073.2385229283 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1073.2226711166 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.661600418 A.U. after 13 cycles
Convg = 0.9049D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1847237959D+00 E2= -0.1037770970D+00
alpha-beta T2 = 0.9323753592D+00 E2= -0.5439428871D+00
beta-beta T2 = 0.1847237959D+00 E2= -0.1037770970D+00
E2(B2PLYPD) = -0.7514970811D+00 E(B2PLYPD) = -0.70741309749869D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.58D-03 Max=5.97D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=6.99D-04 Max=1.63D-02
LinEq1: Iter= 2 NonCon= 1 RMS=3.98D-04 Max=1.76D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-04 Max=7.56D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.26D-04 Max=3.44D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.08D-05 Max=1.16D-03
LinEq1: Iter= 6 NonCon= 1 RMS=1.97D-05 Max=4.37D-04
LinEq1: Iter= 7 NonCon= 1 RMS=8.95D-06 Max=1.93D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.13D-06 Max=8.53D-05
LinEq1: Iter= 9 NonCon= 1 RMS=2.09D-06 Max=6.53D-05
LinEq1: Iter= 10 NonCon= 1 RMS=8.65D-07 Max=3.53D-05
LinEq1: Iter= 11 NonCon= 1 RMS=4.61D-07 Max=1.27D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.44D-07 Max=3.32D-06
LinEq1: Iter= 13 NonCon= 1 RMS=7.94D-08 Max=2.22D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.10D-08 Max=6.92D-07
LinEq1: Iter= 15 NonCon= 1 RMS=1.18D-08 Max=2.27D-07
LinEq1: Iter= 16 NonCon= 1 RMS=4.70D-09 Max=1.00D-07
LinEq1: Iter= 17 NonCon= 1 RMS=1.46D-09 Max=3.61D-08
LinEq1: Iter= 18 NonCon= 1 RMS=6.85D-10 Max=2.14D-08
LinEq1: Iter= 19 NonCon= 1 RMS=3.16D-10 Max=7.81D-09
LinEq1: Iter= 20 NonCon= 1 RMS=1.57D-10 Max=5.08D-09
LinEq1: Iter= 21 NonCon= 1 RMS=6.89D-11 Max=1.60D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.32D-11 Max=3.79D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.004438039 0.000463452 -0.000204865
2 6 0.007320632 -0.000681054 0.001522318
3 6 -0.002146369 0.000112746 -0.002002263
4 8 -0.000970164 0.002526232 0.001033620
5 6 -0.002895456 -0.003589349 -0.001375771
6 1 0.003027226 0.000496660 -0.000075807
7 6 0.000447224 0.001244455 0.001080450
8 6 -0.000351226 0.000580946 -0.000871912
9 6 0.001840005 0.000049033 0.000827043
10 6 -0.000196182 -0.000049603 -0.000067842
11 1 0.000000789 0.000033721 0.000061461
12 6 -0.000120289 -0.000068355 0.000044918
13 1 0.000436465 0.000128633 0.000052782
14 6 -0.000151625 -0.000101496 0.000071215
15 1 -0.000058648 -0.000069134 0.000051458
16 1 -0.000006250 -0.000006152 -0.000030983
17 1 -0.000128445 -0.000108474 0.000005149
18 6 -0.001890276 0.000059480 0.000307882
19 6 -0.001180183 -0.000749828 -0.000882568
20 6 0.000509789 0.001000734 0.000623098
21 6 -0.000004215 -0.000269453 0.000116302
22 1 -0.000177985 0.000054063 0.000093808
23 6 0.000493364 -0.000303923 -0.000122273
24 1 -0.000162320 0.000049654 -0.000298711
25 6 0.000281784 -0.000206543 -0.000072958
26 1 0.000027377 -0.000179811 0.000097624
27 1 0.000131854 -0.000081659 -0.000051522
28 1 0.000361161 -0.000334973 0.000068346
-------------------------------------------------------------------
Cartesian Forces: Max 0.007320632 RMS 0.001307437
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.007323741 RMS 0.001192896
Search for a local minimum.
Step number 12 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 9 7 10 11 12
DE= -2.99D-03 DEPred=-2.98D-03 R= 1.00D+00
SS= 1.41D+00 RLast= 2.30D-01 DXNew= 4.3034D-01 6.9095D-01
Trust test= 1.00D+00 RLast= 2.30D-01 DXMaxT set to 4.30D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00084 0.00689 0.00968 0.01443 0.01515
Eigenvalues --- 0.01733 0.01864 0.01911 0.02033 0.02054
Eigenvalues --- 0.02089 0.02090 0.02109 0.02111 0.02123
Eigenvalues --- 0.02128 0.02131 0.02135 0.02141 0.02142
Eigenvalues --- 0.02146 0.02156 0.02156 0.02160 0.15877
Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16025
Eigenvalues --- 0.16653 0.21997 0.21999 0.22000 0.22000
Eigenvalues --- 0.23411 0.23484 0.24746 0.24852 0.25127
Eigenvalues --- 0.25289 0.33035 0.35323 0.35350 0.35354
Eigenvalues --- 0.35358 0.35358 0.35388 0.35392 0.35406
Eigenvalues --- 0.35440 0.35788 0.38658 0.38827 0.41113
Eigenvalues --- 0.41489 0.41708 0.41857 0.42231 0.45198
Eigenvalues --- 0.45271 0.45488 0.45589 0.46226 0.46260
Eigenvalues --- 0.46637 0.46829 0.52542 0.71548 0.79922
Eigenvalues --- 0.88596 1.06695 3.438901000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-2.16590135D-03 EMin= 8.36030797D-04
Quartic linear search produced a step of 0.19231.
Maximum step size ( 0.430) exceeded in Quadratic search.
-- Step size scaled by 0.963
Iteration 1 RMS(Cart)= 0.16102831 RMS(Int)= 0.00637536
Iteration 2 RMS(Cart)= 0.01051584 RMS(Int)= 0.00004166
Iteration 3 RMS(Cart)= 0.00003801 RMS(Int)= 0.00002071
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002071
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.49375 0.00368 -0.00013 0.00221 0.00209 2.49585
R2 2.63633 0.00310 -0.00123 0.00831 0.00705 2.64338
R3 2.72939 -0.00732 0.00318 -0.02455 -0.02131 2.70808
R4 2.78694 -0.00236 -0.00075 -0.00356 -0.00431 2.78263
R5 2.57855 -0.00316 -0.00066 -0.00001 -0.00068 2.57788
R6 2.78402 -0.00041 0.00011 0.00063 0.00074 2.78476
R7 3.88067 0.00283 0.00197 0.01902 0.02095 3.90162
R8 2.03377 0.00045 0.00108 0.00811 0.00922 2.04298
R9 2.64978 -0.00008 0.00010 -0.00074 -0.00064 2.64914
R10 2.64865 -0.00016 -0.00011 0.00049 0.00039 2.64904
R11 2.63426 0.00031 0.00025 0.00072 0.00097 2.63523
R12 2.04962 0.00006 0.00006 0.00024 0.00030 2.04992
R13 2.63423 0.00040 0.00020 0.00077 0.00098 2.63521
R14 2.04962 0.00035 -0.00009 -0.00023 -0.00032 2.04930
R15 2.63984 0.00020 -0.00004 0.00008 0.00004 2.63989
R16 2.05090 0.00008 0.00008 0.00023 0.00031 2.05122
R17 2.63926 0.00042 0.00020 0.00086 0.00106 2.64032
R18 2.05091 0.00002 0.00001 0.00002 0.00003 2.05094
R19 2.05080 0.00016 0.00016 0.00049 0.00065 2.05145
R20 2.65042 0.00034 0.00020 0.00119 0.00139 2.65181
R21 2.64859 0.00056 0.00038 0.00141 0.00180 2.65039
R22 2.63317 0.00085 0.00068 0.00165 0.00233 2.63551
R23 2.05053 0.00020 0.00014 0.00050 0.00065 2.05117
R24 2.63574 0.00103 0.00078 0.00253 0.00331 2.63904
R25 2.05115 0.00025 0.00021 0.00078 0.00100 2.05215
R26 2.63963 0.00054 0.00033 0.00141 0.00174 2.64137
R27 2.05064 0.00019 0.00018 0.00050 0.00068 2.05132
R28 2.63777 0.00036 0.00030 0.00074 0.00104 2.63881
R29 2.05093 0.00014 0.00014 0.00041 0.00055 2.05149
R30 2.04975 0.00049 0.00050 0.00142 0.00192 2.05167
A1 1.85136 0.00140 -0.00200 -0.01699 -0.01892 1.83245
A2 1.94152 0.00397 0.00423 0.01488 0.01917 1.96069
A3 2.09977 0.00008 -0.00324 -0.01076 -0.01409 2.08567
A4 2.24184 -0.00405 -0.00078 -0.00420 -0.00508 2.23676
A5 1.79730 -0.00204 -0.00002 -0.00538 -0.00537 1.79193
A6 2.25441 -0.00188 -0.00055 0.00585 0.00522 2.25963
A7 2.23146 0.00392 0.00058 -0.00052 -0.00001 2.23145
A8 2.09034 0.00127 -0.00026 0.00391 0.00365 2.09399
A9 2.10590 -0.00193 0.00016 -0.00586 -0.00570 2.10020
A10 2.08695 0.00066 0.00010 0.00195 0.00205 2.08899
A11 2.09608 -0.00024 0.00009 -0.00061 -0.00052 2.09555
A12 2.07829 0.00012 -0.00003 0.00030 0.00027 2.07856
A13 2.10880 0.00012 -0.00005 0.00030 0.00025 2.10905
A14 2.09674 -0.00046 -0.00023 -0.00195 -0.00218 2.09456
A15 2.08781 0.00002 0.00007 0.00022 0.00029 2.08810
A16 2.09864 0.00044 0.00016 0.00173 0.00189 2.10053
A17 2.09706 -0.00006 -0.00010 -0.00011 -0.00021 2.09685
A18 2.08974 0.00009 0.00012 0.00057 0.00069 2.09043
A19 2.09638 -0.00003 -0.00002 -0.00047 -0.00049 2.09589
A20 2.09679 0.00009 0.00024 0.00076 0.00100 2.09780
A21 2.08951 -0.00004 -0.00016 -0.00040 -0.00056 2.08895
A22 2.09688 -0.00004 -0.00008 -0.00037 -0.00044 2.09643
A23 2.09275 0.00001 -0.00010 -0.00004 -0.00014 2.09261
A24 2.09560 -0.00005 -0.00003 -0.00045 -0.00047 2.09513
A25 2.09484 0.00004 0.00012 0.00048 0.00061 2.09545
A26 2.09936 0.00007 0.00004 0.00216 0.00220 2.10156
A27 2.10235 0.00020 0.00028 -0.00030 -0.00002 2.10232
A28 2.08147 -0.00027 -0.00032 -0.00185 -0.00217 2.07930
A29 2.09966 0.00012 0.00015 0.00088 0.00103 2.10069
A30 2.08265 -0.00013 -0.00021 -0.00081 -0.00102 2.08163
A31 2.10087 0.00000 0.00006 -0.00007 -0.00001 2.10086
A32 2.10029 0.00016 0.00021 0.00115 0.00135 2.10164
A33 2.08158 -0.00014 -0.00027 -0.00101 -0.00128 2.08030
A34 2.10132 -0.00003 0.00006 -0.00015 -0.00009 2.10123
A35 2.09691 0.00017 0.00018 0.00077 0.00095 2.09786
A36 2.08993 -0.00001 0.00003 0.00016 0.00020 2.09012
A37 2.09634 -0.00016 -0.00022 -0.00093 -0.00115 2.09519
A38 2.09596 0.00004 0.00005 0.00021 0.00025 2.09622
A39 2.09015 0.00007 0.00014 0.00056 0.00070 2.09084
A40 2.09706 -0.00011 -0.00019 -0.00078 -0.00097 2.09609
A41 2.09205 -0.00023 -0.00027 -0.00118 -0.00146 2.09059
A42 2.09563 0.00011 0.00013 0.00065 0.00077 2.09640
A43 2.09550 0.00012 0.00014 0.00053 0.00068 2.09618
A44 3.72057 0.00094 0.01386 -0.02289 -0.00908 3.71149
A45 0.22554 -0.00009 0.02720 -0.21529 -0.18809 0.03745
D1 -0.00151 -0.00146 -0.01029 -0.02775 -0.03805 -0.03956
D2 3.12946 -0.00154 -0.00335 -0.03535 -0.03869 3.09078
D3 0.00256 -0.00019 0.00401 0.03294 0.03698 0.03954
D4 3.14050 -0.00004 0.00525 0.01634 0.02163 -3.12105
D5 -3.12732 -0.00015 -0.00358 0.04135 0.03773 -3.08959
D6 0.01062 0.00000 -0.00233 0.02475 0.02238 0.03300
D7 -0.78056 0.00163 0.00489 0.12478 0.12970 -0.65086
D8 2.35914 0.00179 0.00537 0.12292 0.12833 2.48746
D9 2.34840 0.00160 0.01328 0.11585 0.12910 2.47750
D10 -0.79509 0.00176 0.01376 0.11399 0.12772 -0.66737
D11 -1.04523 0.00156 0.00880 0.14576 0.15456 -0.89067
D12 2.09971 0.00131 0.00880 0.14437 0.15317 2.25288
D13 2.09185 0.00172 0.01032 0.12526 0.13559 2.22744
D14 -1.04639 0.00148 0.01032 0.12388 0.13420 -0.91219
D15 3.13814 0.00000 0.00002 -0.00433 -0.00431 3.13383
D16 0.00226 0.00005 0.00016 -0.00363 -0.00348 -0.00122
D17 -0.00158 -0.00015 -0.00046 -0.00247 -0.00293 -0.00451
D18 -3.13745 -0.00010 -0.00032 -0.00178 -0.00210 -3.13956
D19 -3.14084 -0.00002 0.00008 0.00481 0.00488 -3.13595
D20 0.00077 0.00002 0.00016 0.00404 0.00420 0.00498
D21 -0.00114 0.00014 0.00056 0.00295 0.00351 0.00237
D22 3.14047 0.00018 0.00064 0.00218 0.00283 -3.13988
D23 0.00416 0.00007 0.00003 0.00079 0.00082 0.00498
D24 -3.14084 0.00003 0.00001 -0.00057 -0.00055 -3.14139
D25 3.13993 0.00002 -0.00010 0.00008 -0.00002 3.13991
D26 -0.00507 -0.00001 -0.00012 -0.00127 -0.00140 -0.00646
D27 0.00128 -0.00004 -0.00025 -0.00174 -0.00198 -0.00070
D28 3.13971 -0.00003 -0.00015 -0.00159 -0.00174 3.13798
D29 -3.14033 -0.00009 -0.00033 -0.00097 -0.00130 3.14156
D30 -0.00190 -0.00008 -0.00023 -0.00083 -0.00105 -0.00295
D31 -0.00401 0.00003 0.00029 0.00044 0.00073 -0.00329
D32 3.13692 -0.00001 0.00005 0.00023 0.00028 3.13720
D33 3.14100 0.00006 0.00031 0.00180 0.00210 -3.14009
D34 -0.00125 0.00002 0.00007 0.00159 0.00166 0.00041
D35 0.00129 -0.00004 -0.00018 0.00003 -0.00014 0.00114
D36 -3.13965 0.00000 0.00006 0.00024 0.00030 -3.13935
D37 -3.13713 -0.00005 -0.00028 -0.00011 -0.00039 -3.13752
D38 0.00512 -0.00001 -0.00004 0.00010 0.00005 0.00517
D39 -3.13672 -0.00013 0.00074 0.00175 0.00248 -3.13424
D40 0.00781 -0.00012 0.00037 0.00111 0.00148 0.00929
D41 0.00156 0.00011 0.00074 0.00312 0.00386 0.00542
D42 -3.13709 0.00012 0.00037 0.00249 0.00285 -3.13424
D43 3.13193 0.00010 -0.00119 -0.00401 -0.00520 3.12673
D44 -0.01128 0.00003 -0.00104 -0.00836 -0.00939 -0.02067
D45 -0.00635 -0.00014 -0.00119 -0.00539 -0.00658 -0.01293
D46 3.13363 -0.00021 -0.00104 -0.00974 -0.01077 3.12286
D47 0.00244 0.00000 0.00011 0.00115 0.00126 0.00369
D48 3.13989 -0.00001 -0.00020 0.00016 -0.00005 3.13985
D49 3.14106 -0.00001 0.00048 0.00179 0.00227 -3.13985
D50 -0.00467 -0.00002 0.00017 0.00080 0.00097 -0.00370
D51 0.00714 0.00007 0.00080 0.00340 0.00420 0.01134
D52 -3.14052 0.00002 0.00038 0.00060 0.00098 -3.13953
D53 -3.13282 0.00014 0.00064 0.00780 0.00844 -3.12438
D54 0.00271 0.00009 0.00023 0.00500 0.00523 0.00794
D55 -0.00169 -0.00007 -0.00051 -0.00319 -0.00370 -0.00539
D56 -3.14133 -0.00003 -0.00023 -0.00185 -0.00208 3.13977
D57 -3.13913 -0.00007 -0.00020 -0.00219 -0.00240 -3.14152
D58 0.00441 -0.00002 0.00009 -0.00086 -0.00077 0.00364
D59 -0.00309 0.00004 0.00006 0.00092 0.00099 -0.00210
D60 3.13656 -0.00001 -0.00023 -0.00041 -0.00064 3.13592
D61 -3.13860 0.00008 0.00048 0.00373 0.00421 -3.13439
D62 0.00105 0.00004 0.00019 0.00240 0.00258 0.00364
Item Value Threshold Converged?
Maximum Force 0.007324 0.000450 NO
RMS Force 0.001193 0.000300 NO
Maximum Displacement 0.589605 0.001800 NO
RMS Displacement 0.161829 0.001200 NO
Predicted change in Energy=-1.351898D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.389036 2.405477 -0.187890
2 6 0 -0.811817 1.220411 -0.105410
3 6 0 0.612357 1.315918 0.022062
4 8 0 -0.343847 3.326586 -0.062093
5 6 0 0.819660 2.663697 0.059878
6 1 0 1.708887 3.271552 0.152438
7 6 0 -1.642990 0.005307 -0.136119
8 6 0 -2.891386 -0.005685 0.501547
9 6 0 -1.194399 -1.142566 -0.804119
10 6 0 -3.684117 -1.152392 0.465741
11 1 0 -3.229806 0.888532 1.013965
12 6 0 -1.989989 -2.287426 -0.834688
13 1 0 -0.227845 -1.133669 -1.295761
14 6 0 -3.234748 -2.295292 -0.200117
15 1 0 -4.650027 -1.155583 0.960945
16 1 0 -1.639030 -3.172128 -1.356249
17 1 0 -3.851405 -3.188415 -0.223508
18 6 0 1.618300 0.243264 0.117340
19 6 0 1.467028 -0.791336 1.053242
20 6 0 2.740301 0.244134 -0.724198
21 6 0 2.424157 -1.801225 1.148504
22 1 0 0.596012 -0.797891 1.700894
23 6 0 3.702128 -0.763114 -0.621163
24 1 0 2.849367 1.034655 -1.460724
25 6 0 3.545476 -1.788115 0.314127
26 1 0 2.298121 -2.595939 1.877122
27 1 0 4.567660 -0.751576 -1.276334
28 1 0 4.290594 -2.574048 0.390597
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.320744 0.000000
3 C 2.288404 1.433053 0.000000
4 O 1.398816 2.157972 2.228047 0.000000
5 C 2.237500 2.184517 1.364153 1.344637 0.000000
6 H 3.234662 3.260002 2.245859 2.064647 1.081101
7 C 2.414122 1.472504 2.613296 3.567092 3.629063
8 C 2.923368 2.489240 3.775282 4.232218 4.592662
9 C 3.606415 2.493637 3.160868 4.609486 4.392103
10 C 4.284047 3.769153 4.974846 5.612241 5.917033
11 H 2.670957 2.685109 3.991083 3.928201 4.523237
12 C 4.775231 3.771586 4.526623 5.901171 5.762639
13 H 3.886038 2.701786 2.905697 4.629175 4.165935
14 C 5.050151 4.270800 5.281138 6.323122 6.410725
15 H 4.963369 4.638352 5.889185 6.299176 6.731738
16 H 5.704141 4.641473 5.206826 6.751712 6.489024
17 H 6.111968 5.356378 6.346218 7.400962 7.493088
18 C 3.716504 2.628669 1.473630 3.659111 2.549436
19 C 4.462860 3.253111 2.496861 4.634708 3.652822
20 C 4.691530 3.735446 2.496752 4.410427 3.187150
21 C 5.832900 4.601533 3.777310 5.951624 4.867755
22 H 4.215387 3.052582 2.699432 4.582878 3.837388
23 C 6.012291 4.957426 3.779259 5.779976 4.529401
24 H 4.632852 3.908408 2.698514 4.172018 3.014253
25 C 6.495202 5.311614 4.280597 6.436501 5.226218
26 H 6.547790 5.307228 4.646038 6.768814 5.757777
27 H 6.828903 5.847954 4.648095 6.498361 5.243764
28 H 7.575521 6.377973 5.366292 7.516679 6.292117
6 7 8 9 10
6 H 0.000000
7 C 4.688998 0.000000
8 C 5.659035 1.401867 0.000000
9 C 5.369219 1.401810 2.424259 0.000000
10 C 6.982402 2.422540 1.394504 2.794878 0.000000
11 H 5.550829 2.149595 1.084768 3.402010 2.161554
12 C 6.749692 2.421783 2.793633 1.394491 2.418572
13 H 5.025354 2.155150 3.405454 1.084443 3.879311
14 C 7.453427 2.798311 2.419201 2.420046 1.396968
15 H 7.790314 3.404920 2.150844 3.880333 1.085458
16 H 7.416582 3.403649 3.878938 2.149806 3.403140
17 H 8.531667 3.883889 3.402515 3.403276 2.156024
18 C 3.029846 3.279769 4.532865 3.268163 5.494076
19 C 4.168573 3.423658 4.462890 3.264406 5.197097
20 C 3.316258 4.429009 5.768949 4.172672 6.681272
21 C 5.218891 4.632008 5.647789 4.164194 6.180466
22 H 4.494060 3.005474 3.771998 3.098300 4.468868
23 C 4.566180 5.421810 6.731167 4.914614 7.475929
24 H 2.984409 4.795353 6.155410 4.639339 7.154080
25 C 5.385113 5.508110 6.681720 4.912598 7.259074
26 H 6.144036 5.133418 5.960923 4.636706 6.313715
27 H 5.138048 6.359650 7.704193 5.794582 8.443181
28 H 6.394762 6.491374 7.628214 5.793240 8.100789
11 12 13 14 15
11 H 0.000000
12 C 3.878321 0.000000
13 H 4.293704 2.156130 0.000000
14 C 3.407455 1.397200 3.404595 0.000000
15 H 2.489627 3.403112 4.964765 2.156390 0.000000
16 H 4.963611 1.085308 2.480003 2.156802 4.301388
17 H 4.305719 2.156430 4.301383 1.085578 2.484578
18 C 4.972367 4.508936 2.702046 5.486085 6.477682
19 C 4.988360 4.213494 2.916779 5.093082 6.128585
20 C 6.251291 5.366251 3.321885 6.513414 7.708169
21 C 6.262602 4.863550 3.667857 5.838329 7.106061
22 H 4.237071 3.916030 3.125928 4.531089 5.310027
23 C 7.311175 5.896551 4.004632 7.116536 8.509734
24 H 6.565195 5.903178 3.768034 7.049407 8.179397
25 C 7.318378 5.675426 4.154274 6.818586 8.245286
26 H 6.591248 5.083009 4.311139 5.917596 7.154772
27 H 8.290711 6.749567 4.810742 8.026137 9.493913
28 H 8.302678 6.405404 5.033367 7.553636 9.070394
16 17 18 19 20
16 H 0.000000
17 H 2.485552 0.000000
18 C 4.944347 6.466086 0.000000
19 C 4.595803 5.971750 1.403280 0.000000
20 C 5.590069 7.448736 1.402524 2.419239 0.000000
21 C 4.966150 6.571863 2.427476 1.394649 2.791138
22 H 4.469735 5.403465 2.153305 1.085433 3.400716
23 C 5.905223 7.943303 2.429099 2.792866 1.396522
24 H 6.152532 8.016568 2.152234 3.400755 1.085951
25 C 5.620031 7.547433 2.806998 2.420704 2.420013
26 H 5.127166 6.525361 3.408821 2.150834 3.876648
27 H 6.662466 8.827643 3.410390 3.878457 2.153029
28 H 6.210443 8.188206 3.892695 3.404363 3.404163
21 22 23 24 25
21 C 0.000000
22 H 2.157297 0.000000
23 C 2.417147 3.878288 0.000000
24 H 3.876995 4.293212 2.159638 0.000000
25 C 1.397753 3.406319 1.396400 3.406273 0.000000
26 H 1.085514 2.482178 3.401751 4.962490 2.156717
27 H 3.402382 4.963872 1.085600 2.485388 2.156116
28 H 2.157607 4.303667 2.156254 4.304331 1.085697
26 27 28
26 H 0.000000
27 H 4.300786 0.000000
28 H 2.485998 2.485323 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.284012 2.503341 -0.114468
2 6 0 -0.753999 1.294521 -0.067483
3 6 0 0.673987 1.329982 0.047592
4 8 0 -0.201623 3.378620 0.023402
5 6 0 0.935475 2.667049 0.116797
6 1 0 1.849171 3.236474 0.215257
7 6 0 -1.633446 0.114648 -0.119830
8 6 0 -2.875270 0.137262 0.530241
9 6 0 -1.237469 -1.032923 -0.820798
10 6 0 -3.713615 -0.975693 0.474103
11 1 0 -3.172785 1.031005 1.068230
12 6 0 -2.078547 -2.144052 -0.871624
13 1 0 -0.275969 -1.050097 -1.322035
14 6 0 -3.316641 -2.118381 -0.224606
15 1 0 -4.674209 -0.952934 0.979037
16 1 0 -1.768207 -3.028558 -1.418645
17 1 0 -3.968783 -2.985360 -0.263842
18 6 0 1.636985 0.216053 0.105733
19 6 0 1.453123 -0.835035 1.017108
20 6 0 2.750212 0.193515 -0.747080
21 6 0 2.369864 -1.884325 1.077300
22 1 0 0.588630 -0.823270 1.673369
23 6 0 3.671824 -0.853521 -0.679100
24 1 0 2.883985 0.997435 -1.464791
25 6 0 3.482967 -1.894790 0.231957
26 1 0 2.218893 -2.691557 1.787176
27 1 0 4.530968 -0.859900 -1.342696
28 1 0 4.196674 -2.711455 0.281131
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6624453 0.4025924 0.2719438
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1076.3946918597 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1076.3780861647 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.662027285 A.U. after 14 cycles
Convg = 0.7721D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
**** Warning!!: The largest alpha MO coefficient is 0.10798930D+02
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1851401724D+00 E2= -0.1039263442D+00
alpha-beta T2 = 0.9335463530D+00 E2= -0.5442954582D+00
beta-beta T2 = 0.1851401724D+00 E2= -0.1039263442D+00
E2(B2PLYPD) = -0.7521481465D+00 E(B2PLYPD) = -0.70741417543136D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=6.11D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.03D-04 Max=1.38D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.01D-04 Max=1.76D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=8.05D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.28D-04 Max=3.77D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.16D-05 Max=1.10D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.02D-05 Max=4.65D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.29D-06 Max=1.81D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.33D-06 Max=1.01D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.19D-06 Max=6.46D-05
LinEq1: Iter= 10 NonCon= 1 RMS=8.84D-07 Max=3.73D-05
LinEq1: Iter= 11 NonCon= 1 RMS=4.91D-07 Max=1.37D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.64D-07 Max=3.31D-06
LinEq1: Iter= 13 NonCon= 1 RMS=9.62D-08 Max=2.82D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.47D-08 Max=1.03D-06
LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-08 Max=2.85D-07
LinEq1: Iter= 16 NonCon= 1 RMS=5.49D-09 Max=1.00D-07
LinEq1: Iter= 17 NonCon= 1 RMS=1.93D-09 Max=5.23D-08
LinEq1: Iter= 18 NonCon= 1 RMS=1.04D-09 Max=2.91D-08
LinEq1: Iter= 19 NonCon= 1 RMS=4.11D-10 Max=1.00D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.21D-10 Max=4.87D-09
LinEq1: Iter= 21 NonCon= 1 RMS=6.65D-11 Max=1.19D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.22D-11 Max=3.15D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.003543989 0.000675675 0.004786411
2 6 -0.004286129 -0.006369060 -0.001016367
3 6 0.003180893 0.000292100 0.001561976
4 8 -0.000318534 0.006655663 -0.001442441
5 6 0.000221963 -0.000806380 -0.003952142
6 1 -0.000838876 -0.000268376 0.000769864
7 6 0.001096101 0.000235433 -0.001194518
8 6 -0.001054681 0.000011927 -0.000448848
9 6 -0.000339983 -0.001116372 -0.000007121
10 6 0.000172728 0.000296442 -0.000043576
11 1 0.000151670 -0.000143605 0.000009008
12 6 0.000085103 0.000010008 0.000043512
13 1 -0.000586331 -0.000195494 -0.000321742
14 6 0.000060980 -0.000244281 -0.000032945
15 1 0.000050425 0.000051644 -0.000011608
16 1 -0.000018350 -0.000069193 -0.000042224
17 1 0.000069749 0.000029907 -0.000028591
18 6 -0.001293345 0.000523209 0.000548282
19 6 0.000099734 -0.000936617 0.000317479
20 6 0.000631031 0.000495651 0.000880113
21 6 -0.000327706 0.000572232 -0.000058392
22 1 0.000405441 -0.000118773 -0.000074271
23 6 -0.000399102 0.000199177 0.000070705
24 1 0.000056767 -0.000196579 -0.000107538
25 6 0.000006612 0.000041086 -0.000199707
26 1 -0.000080437 0.000102382 -0.000011226
27 1 -0.000116137 0.000098793 0.000026130
28 1 -0.000173576 0.000173400 -0.000020224
-------------------------------------------------------------------
Cartesian Forces: Max 0.006655663 RMS 0.001481967
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.013111376 RMS 0.001456291
Search for a local minimum.
Step number 13 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 11 12 13
DE= -1.08D-03 DEPred=-1.35D-03 R= 7.97D-01
SS= 1.41D+00 RLast= 4.42D-01 DXNew= 7.2375D-01 1.3246D+00
Trust test= 7.97D-01 RLast= 4.42D-01 DXMaxT set to 7.24D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00088 0.00495 0.00924 0.01462 0.01514
Eigenvalues --- 0.01862 0.01897 0.02029 0.02051 0.02085
Eigenvalues --- 0.02090 0.02105 0.02109 0.02123 0.02128
Eigenvalues --- 0.02131 0.02135 0.02140 0.02142 0.02146
Eigenvalues --- 0.02155 0.02156 0.02159 0.02643 0.15872
Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16025
Eigenvalues --- 0.16646 0.21992 0.21999 0.22000 0.22002
Eigenvalues --- 0.23409 0.23482 0.24774 0.24888 0.25276
Eigenvalues --- 0.26010 0.34953 0.35325 0.35351 0.35358
Eigenvalues --- 0.35358 0.35386 0.35388 0.35402 0.35412
Eigenvalues --- 0.35499 0.36386 0.38377 0.38926 0.41013
Eigenvalues --- 0.41499 0.41810 0.41859 0.43961 0.45256
Eigenvalues --- 0.45321 0.45494 0.45723 0.46222 0.46262
Eigenvalues --- 0.46815 0.47788 0.52488 0.70861 0.80628
Eigenvalues --- 0.88548 1.07787 3.278341000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-1.71926625D-03 EMin= 8.76782526D-04
Quartic linear search produced a step of -0.12089.
Iteration 1 RMS(Cart)= 0.06479460 RMS(Int)= 0.00528811
Iteration 2 RMS(Cart)= 0.00780372 RMS(Int)= 0.00022997
Iteration 3 RMS(Cart)= 0.00022548 RMS(Int)= 0.00013963
Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00013963
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.49585 0.00470 -0.00025 -0.00447 -0.00487 2.49098
R2 2.64338 0.00443 -0.00085 -0.00294 -0.00356 2.63982
R3 2.70808 0.00047 0.00258 0.00234 0.00450 2.71257
R4 2.78263 0.00116 0.00052 -0.00449 -0.00397 2.77866
R5 2.57788 -0.00098 0.00008 -0.00948 -0.00933 2.56854
R6 2.78476 -0.00142 -0.00009 -0.00448 -0.00456 2.78019
R7 3.90162 0.00057 -0.00253 -0.00613 -0.00835 3.89327
R8 2.04298 -0.00124 -0.00111 -0.00047 -0.00183 2.04115
R9 2.64914 0.00050 0.00008 0.00047 0.00054 2.64969
R10 2.64904 0.00119 -0.00005 0.00216 0.00211 2.65115
R11 2.63523 -0.00022 -0.00012 0.00016 0.00004 2.63527
R12 2.04992 -0.00016 -0.00004 -0.00015 -0.00019 2.04973
R13 2.63521 -0.00007 -0.00012 0.00051 0.00039 2.63560
R14 2.04930 -0.00038 0.00004 -0.00071 -0.00067 2.04863
R15 2.63989 0.00007 -0.00001 0.00027 0.00026 2.64015
R16 2.05122 -0.00005 -0.00004 0.00008 0.00004 2.05126
R17 2.64032 -0.00026 -0.00013 0.00045 0.00032 2.64064
R18 2.05094 0.00007 0.00000 0.00013 0.00013 2.05107
R19 2.05145 -0.00006 -0.00008 0.00027 0.00019 2.05164
R20 2.65181 0.00038 -0.00017 0.00140 0.00123 2.65304
R21 2.65039 -0.00030 -0.00022 0.00118 0.00097 2.65135
R22 2.63551 -0.00086 -0.00028 0.00016 -0.00012 2.63538
R23 2.05117 -0.00037 -0.00008 -0.00034 -0.00042 2.05075
R24 2.63904 -0.00077 -0.00040 0.00095 0.00055 2.63959
R25 2.05215 -0.00006 -0.00012 0.00048 0.00036 2.05251
R26 2.64137 -0.00008 -0.00021 0.00111 0.00090 2.64227
R27 2.05132 -0.00007 -0.00008 0.00027 0.00019 2.05151
R28 2.63881 -0.00029 -0.00013 0.00020 0.00008 2.63889
R29 2.05149 -0.00011 -0.00007 0.00016 0.00010 2.05158
R30 2.05167 -0.00025 -0.00023 0.00069 0.00046 2.05213
A1 1.83245 0.01311 0.00229 0.00796 0.00969 1.84213
A2 1.96069 -0.00338 -0.00232 0.00201 -0.00118 1.95951
A3 2.08567 0.00066 0.00170 0.00369 0.00578 2.09146
A4 2.23676 0.00272 0.00061 -0.00585 -0.00484 2.23192
A5 1.79193 -0.00264 0.00065 0.01027 0.01009 1.80202
A6 2.25963 0.00198 -0.00063 -0.02119 -0.02186 2.23777
A7 2.23145 0.00067 0.00000 0.01009 0.01005 2.24150
A8 2.09399 -0.00094 -0.00044 0.00188 0.00144 2.09543
A9 2.10020 0.00182 0.00069 -0.00193 -0.00125 2.09895
A10 2.08899 -0.00089 -0.00025 0.00003 -0.00022 2.08877
A11 2.09555 0.00032 0.00006 0.00006 0.00013 2.09568
A12 2.07856 -0.00022 -0.00003 -0.00028 -0.00031 2.07825
A13 2.10905 -0.00010 -0.00003 0.00023 0.00020 2.10925
A14 2.09456 0.00036 0.00026 -0.00093 -0.00066 2.09389
A15 2.08810 0.00019 -0.00004 0.00111 0.00107 2.08917
A16 2.10053 -0.00055 -0.00023 -0.00018 -0.00042 2.10011
A17 2.09685 0.00023 0.00003 0.00040 0.00042 2.09728
A18 2.09043 -0.00017 -0.00008 -0.00007 -0.00015 2.09028
A19 2.09589 -0.00007 0.00006 -0.00034 -0.00028 2.09561
A20 2.09780 0.00004 -0.00012 0.00083 0.00071 2.09850
A21 2.08895 0.00002 0.00007 -0.00036 -0.00030 2.08866
A22 2.09643 -0.00006 0.00005 -0.00047 -0.00041 2.09602
A23 2.09261 -0.00007 0.00002 -0.00039 -0.00037 2.09223
A24 2.09513 0.00009 0.00006 0.00000 0.00006 2.09518
A25 2.09545 -0.00002 -0.00007 0.00039 0.00032 2.09577
A26 2.10156 0.00075 -0.00027 0.00315 0.00288 2.10444
A27 2.10232 -0.00078 0.00000 -0.00164 -0.00164 2.10068
A28 2.07930 0.00003 0.00026 -0.00152 -0.00125 2.07805
A29 2.10069 -0.00017 -0.00012 0.00016 0.00003 2.10073
A30 2.08163 0.00029 0.00012 0.00054 0.00067 2.08229
A31 2.10086 -0.00012 0.00000 -0.00070 -0.00070 2.10016
A32 2.10164 0.00001 -0.00016 0.00113 0.00097 2.10260
A33 2.08030 0.00016 0.00015 -0.00022 -0.00007 2.08023
A34 2.10123 -0.00017 0.00001 -0.00095 -0.00095 2.10028
A35 2.09786 0.00004 -0.00011 0.00122 0.00110 2.09896
A36 2.09012 -0.00013 -0.00002 -0.00081 -0.00083 2.08929
A37 2.09519 0.00009 0.00014 -0.00041 -0.00027 2.09492
A38 2.09622 0.00003 -0.00003 0.00014 0.00011 2.09633
A39 2.09084 -0.00013 -0.00008 -0.00004 -0.00012 2.09072
A40 2.09609 0.00010 0.00012 -0.00012 -0.00001 2.09608
A41 2.09059 0.00006 0.00018 -0.00114 -0.00097 2.08963
A42 2.09640 -0.00003 -0.00009 0.00062 0.00053 2.09693
A43 2.09618 -0.00003 -0.00008 0.00052 0.00044 2.09662
A44 3.71149 0.00106 0.00110 0.03965 0.04111 3.75259
A45 0.03745 0.00022 0.02274 0.26240 0.28515 0.32260
D1 -0.03956 0.00208 0.00460 0.09057 0.09518 0.05562
D2 3.09078 0.00136 0.00468 0.07730 0.08194 -3.11047
D3 0.03954 -0.00281 -0.00447 -0.10658 -0.11109 -0.07155
D4 -3.12105 -0.00219 -0.00261 -0.15196 -0.15447 3.00766
D5 -3.08959 -0.00198 -0.00456 -0.09197 -0.09663 3.09696
D6 0.03300 -0.00137 -0.00271 -0.13736 -0.14001 -0.10701
D7 -0.65086 0.00065 -0.01568 0.13071 0.11504 -0.53582
D8 2.48746 0.00036 -0.01551 0.12429 0.10879 2.59625
D9 2.47750 -0.00025 -0.01561 0.11517 0.09956 2.57706
D10 -0.66737 -0.00054 -0.01544 0.10876 0.09331 -0.57406
D11 -0.89067 -0.00001 -0.01868 0.16760 0.14898 -0.74169
D12 2.25288 0.00026 -0.01852 0.17177 0.15332 2.40620
D13 2.22744 0.00073 -0.01639 0.11138 0.09493 2.32237
D14 -0.91219 0.00100 -0.01622 0.11556 0.09927 -0.81293
D15 3.13383 -0.00008 0.00052 -0.00446 -0.00395 3.12988
D16 -0.00122 -0.00020 0.00042 -0.00695 -0.00653 -0.00775
D17 -0.00451 0.00020 0.00035 0.00192 0.00227 -0.00224
D18 -3.13956 0.00008 0.00025 -0.00057 -0.00032 -3.13988
D19 -3.13595 0.00009 -0.00059 0.00459 0.00399 -3.13196
D20 0.00498 -0.00007 -0.00051 0.00042 -0.00010 0.00488
D21 0.00237 -0.00020 -0.00042 -0.00181 -0.00223 0.00014
D22 -3.13988 -0.00036 -0.00034 -0.00598 -0.00632 3.13698
D23 0.00498 -0.00006 -0.00010 -0.00046 -0.00056 0.00442
D24 -3.14139 -0.00007 0.00007 -0.00211 -0.00204 3.13975
D25 3.13991 0.00006 0.00000 0.00207 0.00207 -3.14120
D26 -0.00646 0.00004 0.00017 0.00042 0.00059 -0.00587
D27 -0.00070 0.00006 0.00024 0.00025 0.00048 -0.00021
D28 3.13798 -0.00001 0.00021 -0.00162 -0.00141 3.13656
D29 3.14156 0.00023 0.00016 0.00445 0.00460 -3.13702
D30 -0.00295 0.00016 0.00013 0.00258 0.00270 -0.00025
D31 -0.00329 -0.00007 -0.00009 -0.00111 -0.00119 -0.00448
D32 3.13720 0.00002 -0.00003 0.00057 0.00053 3.13774
D33 -3.14009 -0.00006 -0.00025 0.00055 0.00029 -3.13979
D34 0.00041 0.00003 -0.00020 0.00222 0.00202 0.00243
D35 0.00114 0.00007 0.00002 0.00122 0.00123 0.00238
D36 -3.13935 -0.00002 -0.00004 -0.00046 -0.00050 -3.13985
D37 -3.13752 0.00014 0.00005 0.00309 0.00314 -3.13438
D38 0.00517 0.00005 -0.00001 0.00142 0.00141 0.00658
D39 -3.13424 0.00012 -0.00030 0.00399 0.00369 -3.13055
D40 0.00929 0.00010 -0.00018 0.00237 0.00220 0.01148
D41 0.00542 -0.00014 -0.00047 -0.00013 -0.00060 0.00483
D42 -3.13424 -0.00017 -0.00034 -0.00175 -0.00209 -3.13633
D43 3.12673 -0.00008 0.00063 -0.00531 -0.00467 3.12206
D44 -0.02067 -0.00022 0.00114 -0.01309 -0.01196 -0.03262
D45 -0.01293 0.00018 0.00080 -0.00119 -0.00040 -0.01332
D46 3.12286 0.00005 0.00130 -0.00898 -0.00768 3.11518
D47 0.00369 0.00001 -0.00015 0.00116 0.00101 0.00470
D48 3.13985 0.00002 0.00001 0.00042 0.00042 3.14027
D49 -3.13985 0.00004 -0.00027 0.00279 0.00252 -3.13733
D50 -0.00370 0.00005 -0.00012 0.00205 0.00194 -0.00176
D51 0.01134 -0.00009 -0.00051 0.00149 0.00099 0.01232
D52 -3.13953 -0.00008 -0.00012 -0.00130 -0.00142 -3.14095
D53 -3.12438 0.00004 -0.00102 0.00937 0.00835 -3.11603
D54 0.00794 0.00005 -0.00063 0.00658 0.00595 0.01389
D55 -0.00539 0.00008 0.00045 -0.00087 -0.00042 -0.00581
D56 3.13977 0.00002 0.00025 -0.00093 -0.00068 3.13909
D57 -3.14152 0.00007 0.00029 -0.00013 0.00016 -3.14136
D58 0.00364 0.00001 0.00009 -0.00019 -0.00009 0.00354
D59 -0.00210 -0.00004 -0.00012 -0.00045 -0.00057 -0.00267
D60 3.13592 0.00001 0.00008 -0.00038 -0.00031 3.13561
D61 -3.13439 -0.00005 -0.00051 0.00235 0.00185 -3.13254
D62 0.00364 0.00001 -0.00031 0.00242 0.00210 0.00574
Item Value Threshold Converged?
Maximum Force 0.013111 0.000450 NO
RMS Force 0.001456 0.000300 NO
Maximum Displacement 0.350700 0.001800 NO
RMS Displacement 0.069573 0.001200 NO
Predicted change in Energy=-1.102747D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.395894 2.411777 -0.012826
2 6 0 -0.810936 1.231483 -0.060750
3 6 0 0.620714 1.332393 -0.035016
4 8 0 -0.356926 3.345443 -0.027896
5 6 0 0.838971 2.673690 -0.062359
6 1 0 1.703153 3.321005 -0.033145
7 6 0 -1.629390 0.010541 -0.099835
8 6 0 -2.882626 -0.015301 0.528470
9 6 0 -1.166898 -1.129334 -0.774365
10 6 0 -3.665168 -1.168535 0.479664
11 1 0 -3.231283 0.871995 1.045821
12 6 0 -1.953219 -2.280432 -0.817417
13 1 0 -0.199874 -1.108358 -1.263929
14 6 0 -3.201771 -2.303549 -0.190346
15 1 0 -4.633837 -1.183568 0.969279
16 1 0 -1.592679 -3.157988 -1.344627
17 1 0 -3.811067 -3.201502 -0.224071
18 6 0 1.607589 0.247566 0.082040
19 6 0 1.406443 -0.806200 0.987653
20 6 0 2.768202 0.256603 -0.706252
21 6 0 2.351178 -1.825371 1.104402
22 1 0 0.507743 -0.819719 1.595798
23 6 0 3.717893 -0.759921 -0.580347
24 1 0 2.914006 1.057602 -1.425170
25 6 0 3.511017 -1.803845 0.323795
26 1 0 2.185451 -2.634456 1.809011
27 1 0 4.612286 -0.741669 -1.195463
28 1 0 4.246526 -2.597213 0.417911
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.318168 0.000000
3 C 2.287416 1.435432 0.000000
4 O 1.396930 2.162414 2.237902 0.000000
5 C 2.250705 2.191382 1.359214 1.372082 0.000000
6 H 3.229737 3.269176 2.264124 2.060231 1.080130
7 C 2.414130 1.470405 2.610452 3.570141 3.631332
8 C 2.897254 2.488685 3.795680 4.240673 4.629259
9 C 3.629304 2.491869 3.130861 4.608351 4.358148
10 C 4.267410 3.768126 4.988820 5.619438 5.945061
11 H 2.619220 2.685482 4.027165 3.941160 4.587061
12 C 4.793204 3.769735 4.504418 5.901014 5.736703
13 H 3.922636 2.701090 2.853218 4.624801 4.102055
14 C 5.052426 4.269583 5.277840 6.326978 6.412245
15 H 4.937136 4.637672 5.911766 6.308587 6.774536
16 H 5.730157 4.639710 5.174718 6.749480 6.447139
17 H 6.114458 5.355261 6.342920 7.404868 7.494457
18 C 3.703204 2.614908 1.471215 3.669911 2.549059
19 C 4.382856 3.188741 2.497358 4.623522 3.678884
20 C 4.739758 3.765274 2.493910 4.446069 3.158930
21 C 5.765602 4.549824 3.776804 5.945860 4.887704
22 H 4.080939 2.947964 2.702572 4.553308 3.881121
23 C 6.044217 4.974531 3.777258 5.810625 4.510675
24 H 4.733260 3.970777 2.695780 4.229136 2.962223
25 C 6.477851 5.295315 4.280021 6.449793 5.228505
26 H 6.450550 5.236394 4.645936 6.752563 5.787180
27 H 6.887748 5.881516 4.645537 6.539172 5.214069
28 H 7.557275 6.361284 5.365953 7.530317 6.294800
6 7 8 9 10
6 H 0.000000
7 C 4.697814 0.000000
8 C 5.698748 1.402154 0.000000
9 C 5.347160 1.402927 2.425319 0.000000
10 C 7.016967 2.422898 1.394526 2.795618 0.000000
11 H 5.613419 2.149579 1.084670 3.402951 2.161609
12 C 6.735001 2.422468 2.793927 1.394697 2.418575
13 H 4.975500 2.156517 3.406556 1.084088 3.879690
14 C 7.464490 2.799213 2.419634 2.420861 1.397106
15 H 7.839227 3.405232 2.150790 3.881096 1.085481
16 H 7.386464 3.404472 3.879296 2.149866 3.403112
17 H 8.543195 3.884891 3.402969 3.404165 2.156266
18 C 3.077081 3.250737 4.520004 3.213575 5.474068
19 C 4.261911 3.326556 4.385486 3.135475 5.109851
20 C 3.313301 4.446021 5.790538 4.172586 6.695198
21 C 5.310286 4.545952 5.567832 4.048591 6.084254
22 H 4.607391 2.851638 3.644294 2.918553 4.333661
23 C 4.583946 5.423830 6.734299 4.902580 7.469952
24 H 2.920085 4.847195 6.210377 4.675469 7.202056
25 C 5.446087 5.467654 6.642248 4.852196 7.205938
26 H 6.252493 5.019235 5.846808 4.491934 6.176231
27 H 5.130240 6.381593 7.724847 5.807458 8.456034
28 H 6.457360 6.449405 7.583093 5.734226 8.039890
11 12 13 14 15
11 H 0.000000
12 C 3.878518 0.000000
13 H 4.294902 2.155771 0.000000
14 C 3.407794 1.397368 3.404769 0.000000
15 H 2.489650 3.403103 4.965169 2.156363 0.000000
16 H 4.963872 1.085377 2.479395 2.156759 4.301295
17 H 4.306060 2.156857 4.301543 1.085679 2.484572
18 C 4.973275 4.458604 2.630036 5.450902 6.464576
19 C 4.932365 4.088883 2.782297 4.986520 6.052085
20 C 6.280310 5.361037 3.314152 6.516220 7.724745
21 C 6.200249 4.735853 3.554007 5.721912 7.015740
22 H 4.140614 3.743477 2.960080 4.376364 5.192375
23 C 7.321108 5.876195 3.992192 7.100468 8.504835
24 H 6.626072 5.933103 3.796529 7.086950 8.229591
25 C 7.289722 5.602443 4.095764 6.750969 8.193903
26 H 6.497590 4.914473 4.178721 5.755788 7.022316
27 H 8.315578 6.754003 4.826597 8.031763 9.506428
28 H 8.267242 6.329551 4.981541 7.478860 9.009065
16 17 18 19 20
16 H 0.000000
17 H 2.485717 0.000000
18 C 4.886194 6.430522 0.000000
19 C 4.468240 5.867552 1.403929 0.000000
20 C 5.575324 7.448341 1.403036 2.419350 0.000000
21 C 4.829867 6.452274 2.428007 1.394584 2.790519
22 H 4.304111 5.257085 2.154117 1.085212 3.401114
23 C 5.876821 7.922973 2.430467 2.793486 1.396813
24 H 6.171539 8.050417 2.152804 3.401208 1.086140
25 C 5.537603 7.474391 2.808873 2.421824 2.420375
26 H 4.949119 6.357138 3.409165 2.150350 3.876128
27 H 6.660513 8.828775 3.411569 3.879122 2.153258
28 H 6.125138 8.105684 3.894812 3.405642 3.404915
21 22 23 24 25
21 C 0.000000
22 H 2.156631 0.000000
23 C 2.416914 3.878691 0.000000
24 H 3.876473 4.294261 2.159479 0.000000
25 C 1.398227 3.406780 1.396441 3.406343 0.000000
26 H 1.085614 2.480612 3.401660 4.962057 2.157060
27 H 3.402411 4.964322 1.085652 2.484813 2.156189
28 H 2.158553 4.304114 2.156760 4.304675 1.085939
26 27 28
26 H 0.000000
27 H 4.301050 0.000000
28 H 2.486880 2.485920 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.280820 2.509193 0.032064
2 6 0 -0.747517 1.306013 -0.042183
3 6 0 0.687104 1.344048 -0.012474
4 8 0 -0.202293 3.396965 0.039582
5 6 0 0.963405 2.674878 -0.008853
6 1 0 1.854792 3.283221 0.036181
7 6 0 -1.618084 0.122973 -0.110161
8 6 0 -2.872616 0.137243 0.515924
9 6 0 -1.204025 -1.020221 -0.810066
10 6 0 -3.704347 -0.979508 0.439819
11 1 0 -3.183566 1.026807 1.053043
12 6 0 -2.039451 -2.134807 -0.880374
13 1 0 -0.235947 -1.030090 -1.297892
14 6 0 -3.289183 -2.117989 -0.255454
15 1 0 -4.673812 -0.963632 0.927831
16 1 0 -1.716185 -3.014932 -1.427112
17 1 0 -3.936788 -2.987635 -0.310436
18 6 0 1.625730 0.215004 0.080871
19 6 0 1.377100 -0.849424 0.961890
20 6 0 2.787342 0.191620 -0.705652
21 6 0 2.276474 -1.911055 1.056383
22 1 0 0.477348 -0.837779 1.568517
23 6 0 3.691763 -0.867791 -0.601939
24 1 0 2.969312 1.001728 -1.405875
25 6 0 3.437839 -1.922106 0.277828
26 1 0 2.074280 -2.728048 1.742092
27 1 0 4.587432 -0.874363 -1.215432
28 1 0 4.138030 -2.748604 0.354618
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6613707 0.4090699 0.2730732
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1078.4576714511 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1078.4406024005 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.659878569 A.U. after 14 cycles
Convg = 0.4704D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1857190093D+00 E2= -0.1040842051D+00
alpha-beta T2 = 0.9365790714D+00 E2= -0.5450537211D+00
beta-beta T2 = 0.1857190093D+00 E2= -0.1040842051D+00
E2(B2PLYPD) = -0.7532221313D+00 E(B2PLYPD) = -0.70741310069989D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.61D-03 Max=6.10D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.23D-04 Max=1.40D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.16D-04 Max=1.75D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=8.34D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.35D-04 Max=4.01D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.40D-05 Max=1.14D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.10D-05 Max=4.66D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.77D-06 Max=1.92D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.49D-06 Max=9.25D-05
LinEq1: Iter= 9 NonCon= 1 RMS=2.29D-06 Max=6.87D-05
LinEq1: Iter= 10 NonCon= 1 RMS=8.80D-07 Max=3.52D-05
LinEq1: Iter= 11 NonCon= 1 RMS=5.16D-07 Max=1.50D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.89D-07 Max=4.04D-06
LinEq1: Iter= 13 NonCon= 1 RMS=1.11D-07 Max=3.05D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.93D-08 Max=1.26D-06
LinEq1: Iter= 15 NonCon= 1 RMS=1.58D-08 Max=2.68D-07
LinEq1: Iter= 16 NonCon= 1 RMS=6.64D-09 Max=1.44D-07
LinEq1: Iter= 17 NonCon= 1 RMS=2.57D-09 Max=8.26D-08
LinEq1: Iter= 18 NonCon= 1 RMS=1.40D-09 Max=4.03D-08
LinEq1: Iter= 19 NonCon= 1 RMS=5.44D-10 Max=1.32D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.49D-10 Max=4.10D-09
LinEq1: Iter= 21 NonCon= 1 RMS=9.12D-11 Max=1.59D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.98D-11 Max=5.72D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.002907652 0.003807928 -0.006599311
2 6 -0.002488409 -0.004948260 0.007411978
3 6 0.002740839 -0.003847136 -0.002427736
4 8 0.011741957 -0.005629383 -0.000880809
5 6 -0.016564835 0.014014803 0.005272151
6 1 0.001780703 -0.003239912 -0.000079953
7 6 0.000049572 -0.000702524 0.000722653
8 6 -0.001048885 -0.000877769 -0.000108151
9 6 -0.001978878 -0.000490420 -0.000736284
10 6 0.000258223 0.000487967 0.000020449
11 1 0.000054434 -0.000176613 0.000033334
12 6 -0.000107290 0.000241837 -0.000087830
13 1 -0.001027943 -0.000398652 -0.000432808
14 6 0.000193635 -0.000258710 -0.000109512
15 1 0.000036385 0.000089671 -0.000057532
16 1 0.000037657 -0.000028416 0.000012496
17 1 0.000148219 0.000069299 -0.000006178
18 6 0.002250823 0.000849541 -0.003687304
19 6 0.000623865 0.000060244 0.001193269
20 6 0.000703506 -0.000702222 0.000880585
21 6 0.000068077 0.000839720 -0.000152854
22 1 0.000699339 -0.000173341 -0.000025335
23 6 -0.000530857 0.000496951 -0.000101965
24 1 0.000231291 -0.000177287 0.000068380
25 6 -0.000206195 0.000092829 -0.000078135
26 1 -0.000118186 0.000208569 -0.000045405
27 1 -0.000121268 0.000106843 0.000057522
28 1 -0.000333432 0.000284442 -0.000055715
-------------------------------------------------------------------
Cartesian Forces: Max 0.016564835 RMS 0.003269103
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.022794066 RMS 0.003359164
Search for a local minimum.
Step number 14 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 11 12 14 13
DE= 1.07D-03 DEPred=-1.10D-03 R=-9.75D-01
Trust test=-9.75D-01 RLast= 5.23D-01 DXMaxT set to 3.62D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00156 0.00766 0.00943 0.01501 0.01520
Eigenvalues --- 0.01862 0.01918 0.02033 0.02052 0.02088
Eigenvalues --- 0.02090 0.02108 0.02111 0.02123 0.02128
Eigenvalues --- 0.02131 0.02135 0.02141 0.02142 0.02146
Eigenvalues --- 0.02156 0.02156 0.02160 0.04522 0.15747
Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16029
Eigenvalues --- 0.17486 0.21989 0.21999 0.22000 0.22001
Eigenvalues --- 0.23398 0.23469 0.24740 0.24901 0.25253
Eigenvalues --- 0.26206 0.31824 0.35324 0.35350 0.35358
Eigenvalues --- 0.35358 0.35369 0.35388 0.35394 0.35406
Eigenvalues --- 0.35438 0.35659 0.38508 0.38865 0.41169
Eigenvalues --- 0.41505 0.41840 0.41864 0.44018 0.45246
Eigenvalues --- 0.45295 0.45469 0.45658 0.46226 0.46261
Eigenvalues --- 0.46802 0.47000 0.54737 0.72138 0.80385
Eigenvalues --- 0.88947 1.13326 3.363621000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-5.78359699D-04 EMin= 1.55686482D-03
Quartic linear search produced a step of -0.69158.
Iteration 1 RMS(Cart)= 0.07161272 RMS(Int)= 0.00958749
Iteration 2 RMS(Cart)= 0.00281377 RMS(Int)= 0.00013962
Iteration 3 RMS(Cart)= 0.00014254 RMS(Int)= 0.00012508
Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012508
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.49098 -0.00215 0.00337 0.00627 0.00975 2.50073
R2 2.63982 -0.00515 0.00246 0.00520 0.00749 2.64730
R3 2.71257 0.01250 -0.00311 0.00404 0.00126 2.71383
R4 2.77866 0.00360 0.00274 0.00285 0.00559 2.78426
R5 2.56854 0.00292 0.00645 0.00400 0.01040 2.57894
R6 2.78019 0.00064 0.00316 -0.00241 0.00075 2.78094
R7 3.89327 -0.01377 0.00577 -0.00881 -0.00328 3.88999
R8 2.04115 0.01039 0.00127 0.00175 0.00321 2.04436
R9 2.64969 0.00092 -0.00038 0.00160 0.00122 2.65091
R10 2.65115 0.00068 -0.00146 0.00172 0.00026 2.65141
R11 2.63527 -0.00053 -0.00003 -0.00033 -0.00036 2.63491
R12 2.04973 -0.00015 0.00013 -0.00043 -0.00030 2.04943
R13 2.63560 -0.00028 -0.00027 0.00019 -0.00008 2.63552
R14 2.04863 -0.00073 0.00046 -0.00061 -0.00014 2.04849
R15 2.64015 -0.00022 -0.00018 0.00010 -0.00008 2.64006
R16 2.05126 -0.00006 -0.00003 -0.00004 -0.00007 2.05119
R17 2.64064 -0.00069 -0.00022 -0.00053 -0.00075 2.63990
R18 2.05107 0.00003 -0.00009 0.00020 0.00011 2.05118
R19 2.05164 -0.00014 -0.00013 -0.00002 -0.00015 2.05149
R20 2.65304 -0.00001 -0.00085 0.00074 -0.00011 2.65293
R21 2.65135 -0.00014 -0.00067 -0.00013 -0.00080 2.65056
R22 2.63538 -0.00107 0.00009 -0.00084 -0.00075 2.63463
R23 2.05075 -0.00059 0.00029 -0.00098 -0.00069 2.05006
R24 2.63959 -0.00129 -0.00038 -0.00090 -0.00128 2.63831
R25 2.05251 -0.00014 -0.00025 0.00006 -0.00018 2.05233
R26 2.64227 -0.00050 -0.00062 -0.00004 -0.00066 2.64160
R27 2.05151 -0.00017 -0.00013 -0.00001 -0.00014 2.05137
R28 2.63889 -0.00054 -0.00005 -0.00044 -0.00049 2.63840
R29 2.05158 -0.00013 -0.00007 -0.00012 -0.00019 2.05139
R30 2.05213 -0.00044 -0.00032 -0.00012 -0.00043 2.05169
A1 1.84213 -0.00725 -0.00670 0.00898 0.00272 1.84485
A2 1.95951 -0.00791 0.00081 -0.00956 -0.00852 1.95099
A3 2.09146 -0.00098 -0.00400 -0.00106 -0.00579 2.08566
A4 2.23192 0.00896 0.00335 0.01166 0.01427 2.24618
A5 1.80202 -0.00874 -0.00698 0.00056 -0.00593 1.79609
A6 2.23777 0.01085 0.01512 0.00787 0.02288 2.26065
A7 2.24150 -0.00220 -0.00695 -0.00859 -0.01565 2.22585
A8 2.09543 -0.00152 -0.00099 -0.00252 -0.00353 2.09190
A9 2.09895 0.00325 0.00087 0.00579 0.00664 2.10559
A10 2.08877 -0.00174 0.00015 -0.00340 -0.00326 2.08551
A11 2.09568 0.00081 -0.00009 0.00167 0.00158 2.09726
A12 2.07825 -0.00036 0.00022 -0.00104 -0.00082 2.07743
A13 2.10925 -0.00045 -0.00014 -0.00062 -0.00075 2.10850
A14 2.09389 0.00084 0.00046 0.00176 0.00221 2.09611
A15 2.08917 0.00024 -0.00074 0.00138 0.00064 2.08981
A16 2.10011 -0.00108 0.00029 -0.00316 -0.00288 2.09723
A17 2.09728 0.00017 -0.00029 0.00055 0.00026 2.09754
A18 2.09028 -0.00016 0.00010 -0.00055 -0.00044 2.08984
A19 2.09561 -0.00001 0.00019 0.00000 0.00019 2.09580
A20 2.09850 0.00019 -0.00049 0.00034 -0.00015 2.09835
A21 2.08866 -0.00011 0.00021 -0.00001 0.00019 2.08885
A22 2.09602 -0.00008 0.00029 -0.00034 -0.00005 2.09597
A23 2.09223 -0.00028 0.00026 -0.00092 -0.00067 2.09157
A24 2.09518 0.00022 -0.00004 0.00081 0.00077 2.09595
A25 2.09577 0.00006 -0.00022 0.00011 -0.00011 2.09566
A26 2.10444 0.00033 -0.00199 0.00153 -0.00048 2.10396
A27 2.10068 -0.00006 0.00113 -0.00126 -0.00014 2.10054
A28 2.07805 -0.00027 0.00087 -0.00035 0.00049 2.07854
A29 2.10073 -0.00016 -0.00002 -0.00054 -0.00056 2.10016
A30 2.08229 0.00044 -0.00046 0.00163 0.00117 2.08346
A31 2.10016 -0.00028 0.00048 -0.00109 -0.00060 2.09956
A32 2.10260 0.00032 -0.00067 0.00068 0.00001 2.10261
A33 2.08023 0.00010 0.00005 0.00070 0.00076 2.08099
A34 2.10028 -0.00042 0.00066 -0.00143 -0.00076 2.09951
A35 2.09896 0.00020 -0.00076 0.00070 -0.00006 2.09890
A36 2.08929 -0.00028 0.00057 -0.00093 -0.00035 2.08894
A37 2.09492 0.00008 0.00019 0.00023 0.00042 2.09533
A38 2.09633 -0.00014 -0.00007 -0.00019 -0.00027 2.09606
A39 2.09072 -0.00004 0.00008 -0.00034 -0.00026 2.09046
A40 2.09608 0.00018 0.00001 0.00054 0.00055 2.09663
A41 2.08963 0.00006 0.00067 -0.00021 0.00045 2.09008
A42 2.09693 -0.00006 -0.00036 0.00004 -0.00032 2.09660
A43 2.09662 -0.00001 -0.00031 0.00018 -0.00012 2.09650
A44 3.75259 -0.02279 -0.02843 -0.00337 -0.03209 3.72050
A45 0.32260 -0.00074 -0.19720 -0.05780 -0.25501 0.06759
D1 0.05562 -0.00047 -0.06582 0.00391 -0.06162 -0.00600
D2 -3.11047 0.00248 -0.05667 0.04596 -0.01101 -3.12148
D3 -0.07155 0.00586 0.07683 -0.00790 0.06893 -0.00262
D4 3.00766 0.00416 0.10683 -0.01091 0.09600 3.10366
D5 3.09696 0.00283 0.06683 -0.05386 0.01289 3.10985
D6 -0.10701 0.00112 0.09683 -0.05687 0.03996 -0.06705
D7 -0.53582 -0.00258 -0.07956 -0.01870 -0.09833 -0.63415
D8 2.59625 -0.00340 -0.07523 -0.03452 -0.10984 2.48641
D9 2.57706 0.00059 -0.06885 0.03023 -0.03854 2.53852
D10 -0.57406 -0.00024 -0.06453 0.01441 -0.05005 -0.62411
D11 -0.74169 -0.00006 -0.10303 0.00986 -0.09314 -0.83483
D12 2.40620 0.00079 -0.10604 0.02546 -0.08055 2.32566
D13 2.32237 -0.00221 -0.06565 0.00666 -0.05901 2.26335
D14 -0.81293 -0.00136 -0.06865 0.02226 -0.04642 -0.85935
D15 3.12988 -0.00038 0.00273 -0.00645 -0.00369 3.12620
D16 -0.00775 -0.00050 0.00452 -0.01086 -0.00631 -0.01406
D17 -0.00224 0.00041 -0.00157 0.00923 0.00764 0.00540
D18 -3.13988 0.00029 0.00022 0.00482 0.00502 -3.13485
D19 -3.13196 0.00044 -0.00276 0.00656 0.00383 -3.12813
D20 0.00488 0.00016 0.00007 -0.00041 -0.00032 0.00456
D21 0.00014 -0.00039 0.00154 -0.00919 -0.00765 -0.00751
D22 3.13698 -0.00067 0.00437 -0.01617 -0.01180 3.12519
D23 0.00442 -0.00015 0.00039 -0.00306 -0.00267 0.00176
D24 3.13975 -0.00011 0.00141 -0.00288 -0.00147 3.13828
D25 -3.14120 -0.00003 -0.00143 0.00143 0.00000 -3.14120
D26 -0.00587 0.00002 -0.00041 0.00160 0.00120 -0.00467
D27 -0.00021 0.00010 -0.00033 0.00301 0.00268 0.00247
D28 3.13656 0.00004 0.00098 0.00024 0.00122 3.13778
D29 -3.13702 0.00038 -0.00318 0.01001 0.00684 -3.13018
D30 -0.00025 0.00032 -0.00187 0.00724 0.00537 0.00513
D31 -0.00448 -0.00013 0.00083 -0.00317 -0.00235 -0.00683
D32 3.13774 0.00003 -0.00037 0.00069 0.00032 3.13806
D33 -3.13979 -0.00018 -0.00020 -0.00334 -0.00355 3.13984
D34 0.00243 -0.00002 -0.00140 0.00052 -0.00088 0.00155
D35 0.00238 0.00016 -0.00085 0.00319 0.00234 0.00472
D36 -3.13985 0.00000 0.00034 -0.00067 -0.00033 -3.14018
D37 -3.13438 0.00022 -0.00217 0.00598 0.00381 -3.13057
D38 0.00658 0.00006 -0.00097 0.00211 0.00114 0.00772
D39 -3.13055 0.00051 -0.00255 0.00837 0.00582 -3.12473
D40 0.01148 0.00038 -0.00152 0.00571 0.00419 0.01567
D41 0.00483 -0.00032 0.00041 -0.00703 -0.00662 -0.00179
D42 -3.13633 -0.00046 0.00145 -0.00969 -0.00825 3.13861
D43 3.12206 -0.00042 0.00323 -0.00641 -0.00318 3.11888
D44 -0.03262 -0.00047 0.00827 -0.01125 -0.00298 -0.03561
D45 -0.01332 0.00042 0.00028 0.00895 0.00923 -0.00409
D46 3.11518 0.00036 0.00531 0.00411 0.00943 3.12461
D47 0.00470 0.00002 -0.00070 0.00054 -0.00015 0.00455
D48 3.14027 0.00003 -0.00029 0.00068 0.00039 3.14066
D49 -3.13733 0.00015 -0.00174 0.00323 0.00149 -3.13585
D50 -0.00176 0.00016 -0.00134 0.00337 0.00203 0.00026
D51 0.01232 -0.00021 -0.00068 -0.00439 -0.00507 0.00725
D52 -3.14095 -0.00011 0.00098 -0.00333 -0.00235 3.13988
D53 -3.11603 -0.00016 -0.00578 0.00049 -0.00529 -3.12131
D54 0.01389 -0.00006 -0.00411 0.00155 -0.00256 0.01132
D55 -0.00581 0.00019 0.00029 0.00411 0.00441 -0.00141
D56 3.13909 0.00005 0.00047 0.00116 0.00163 3.14072
D57 -3.14136 0.00019 -0.00011 0.00398 0.00387 -3.13749
D58 0.00354 0.00004 0.00007 0.00103 0.00109 0.00463
D59 -0.00267 -0.00010 0.00039 -0.00219 -0.00180 -0.00447
D60 3.13561 0.00005 0.00021 0.00076 0.00097 3.13659
D61 -3.13254 -0.00020 -0.00128 -0.00325 -0.00453 -3.13707
D62 0.00574 -0.00005 -0.00145 -0.00030 -0.00176 0.00398
Item Value Threshold Converged?
Maximum Force 0.022794 0.000450 NO
RMS Force 0.003359 0.000300 NO
Maximum Displacement 0.277412 0.001800 NO
RMS Displacement 0.071467 0.001200 NO
Predicted change in Energy=-5.575397D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.385850 2.394018 -0.099950
2 6 0 -0.812604 1.202109 -0.055887
3 6 0 0.618685 1.301121 0.007213
4 8 0 -0.336479 3.321170 -0.058626
5 6 0 0.831966 2.648991 -0.007209
6 1 0 1.719370 3.266615 0.030305
7 6 0 -1.650769 -0.008463 -0.108774
8 6 0 -2.900715 -0.020817 0.527887
9 6 0 -1.222641 -1.144476 -0.812178
10 6 0 -3.707118 -1.156642 0.466389
11 1 0 -3.226900 0.863592 1.064160
12 6 0 -2.032268 -2.278679 -0.868269
13 1 0 -0.264176 -1.133874 -1.318454
14 6 0 -3.273695 -2.288951 -0.227730
15 1 0 -4.671705 -1.159738 0.964138
16 1 0 -1.695952 -3.152522 -1.417324
17 1 0 -3.901315 -3.173636 -0.271903
18 6 0 1.627538 0.234891 0.112118
19 6 0 1.484379 -0.792281 1.058311
20 6 0 2.757908 0.244509 -0.718244
21 6 0 2.453041 -1.789048 1.167394
22 1 0 0.613268 -0.802615 1.704803
23 6 0 3.730027 -0.750848 -0.602322
24 1 0 2.863107 1.029063 -1.461815
25 6 0 3.578605 -1.771139 0.338635
26 1 0 2.332252 -2.577892 1.903284
27 1 0 4.599619 -0.733338 -1.251878
28 1 0 4.332029 -2.547986 0.425955
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.323328 0.000000
3 C 2.285622 1.436097 0.000000
4 O 1.400892 2.171893 2.235457 0.000000
5 C 2.234350 2.190992 1.364716 1.348974 0.000000
6 H 3.228124 3.268105 2.252822 2.058495 1.081829
7 C 2.417059 1.473365 2.622764 3.579990 3.638180
8 C 2.918976 2.489286 3.795366 4.253020 4.620293
9 C 3.613148 2.499313 3.169042 4.614663 4.388595
10 C 4.279744 3.770237 4.996401 5.629178 5.942257
11 H 2.662109 2.682894 4.012118 3.956624 4.561784
12 C 4.779359 3.776696 4.539713 5.906736 5.764304
13 H 3.897297 2.711396 2.909646 4.630315 4.151019
14 C 5.050790 4.274810 5.300419 6.334768 6.425601
15 H 4.955634 4.638042 5.912679 6.318131 6.763160
16 H 5.709268 4.647217 5.217451 6.752993 6.483544
17 H 6.111948 5.360406 6.366456 7.411886 7.508462
18 C 3.713127 2.630216 1.471610 3.662190 2.544613
19 C 4.442103 3.239624 2.497311 4.635034 3.661055
20 C 4.708864 3.755565 2.493790 4.413181 3.161701
21 C 5.817326 4.594331 3.776245 5.949695 4.868651
22 H 4.179960 3.025237 2.703247 4.584463 3.859067
23 C 6.026172 4.974750 3.776580 5.780433 4.506864
24 H 4.665985 3.939217 2.696199 4.178522 2.977512
25 C 6.495129 5.317760 4.278989 6.435628 5.215475
26 H 6.523581 5.293097 4.645227 6.765363 5.763778
27 H 6.850776 5.870989 4.644585 6.498303 5.213881
28 H 7.575891 6.384563 5.364690 7.515103 6.280656
6 7 8 9 10
6 H 0.000000
7 C 4.701417 0.000000
8 C 5.692099 1.402802 0.000000
9 C 5.368699 1.403067 2.423699 0.000000
10 C 7.014425 2.424396 1.394333 2.794192 0.000000
11 H 5.595442 2.149521 1.084511 3.401475 2.160852
12 C 6.755185 2.424099 2.793097 1.394655 2.417727
13 H 5.011778 2.156970 3.405761 1.084012 3.878148
14 C 7.474062 2.801546 2.419608 2.420377 1.397062
15 H 7.830102 3.406263 2.150317 3.879636 1.085446
16 H 7.413864 3.405796 3.878514 2.149994 3.402455
17 H 8.553378 3.887144 3.403107 3.403629 2.156630
18 C 3.034218 3.294740 4.554484 3.298559 5.524530
19 C 4.193645 3.435929 4.483922 3.309188 5.237821
20 C 3.282074 4.457789 5.800280 4.216974 6.720353
21 C 5.233639 4.651918 5.674356 4.224312 6.232087
22 H 4.537184 3.007591 3.787403 3.134106 4.508297
23 C 4.536846 5.454144 6.765874 4.972715 7.524489
24 H 2.922532 4.825170 6.187310 4.673289 7.187707
25 C 5.378735 5.536565 6.714241 4.976850 7.312708
26 H 6.167815 5.149252 5.984504 4.697411 6.368564
27 H 5.093078 6.395271 7.741464 5.853297 8.493145
28 H 6.386871 6.521425 7.662217 5.861499 8.158760
11 12 13 14 15
11 H 0.000000
12 C 3.877537 0.000000
13 H 4.294701 2.153926 0.000000
14 C 3.407300 1.396973 3.403099 0.000000
15 H 2.488239 3.402407 4.963589 2.156410 0.000000
16 H 4.962936 1.085435 2.476832 2.156422 4.300890
17 H 4.305707 2.156371 4.299382 1.085600 2.485374
18 C 4.986704 4.546799 2.738364 5.523347 6.507795
19 C 4.993805 4.276435 2.970377 5.151037 6.167760
20 C 6.275201 5.416159 3.375379 6.560431 7.746062
21 C 6.269679 4.949915 3.740583 5.915385 7.155372
22 H 4.234803 3.974711 3.165394 4.588285 5.348558
23 C 7.333649 5.967331 4.075930 7.180404 8.556290
24 H 6.595158 5.937858 3.805095 7.084668 8.212764
25 C 7.333695 5.761607 4.233085 6.895137 8.296547
26 H 6.591821 5.178809 4.382489 6.004277 7.207536
27 H 8.316767 6.820350 4.880713 8.090605 9.542013
28 H 8.317666 6.500140 5.115445 7.638157 9.126013
16 17 18 19 20
16 H 0.000000
17 H 2.485168 0.000000
18 C 4.985915 6.506439 0.000000
19 C 4.670547 6.037054 1.403872 0.000000
20 C 5.644945 7.498546 1.402615 2.419288 0.000000
21 C 5.074837 6.660819 2.427219 1.394185 2.789969
22 H 4.538968 5.469056 2.154485 1.084846 3.401044
23 C 5.989450 8.013518 2.429519 2.793269 1.396134
24 H 6.186490 8.052079 2.152814 3.401356 1.086044
25 C 5.728225 7.634721 2.807513 2.421132 2.419374
26 H 5.251958 6.629005 3.408319 2.149715 3.875505
27 H 6.746410 8.898387 3.410457 3.878810 2.152406
28 H 6.332433 8.286520 3.893221 3.404628 3.403686
21 22 23 24 25
21 C 0.000000
22 H 2.155602 0.000000
23 C 2.416702 3.878104 0.000000
24 H 3.875906 4.294681 2.158324 0.000000
25 C 1.397877 3.405536 1.396181 3.405098 0.000000
26 H 1.085540 2.479094 3.401459 4.961434 2.156937
27 H 3.402235 4.963643 1.085551 2.483064 2.156207
28 H 2.157850 4.302436 2.156262 4.303103 1.085709
26 27 28
26 H 0.000000
27 H 4.300974 0.000000
28 H 2.486464 2.485896 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.263241 2.501225 -0.035829
2 6 0 -0.746560 1.282975 -0.025571
3 6 0 0.688410 1.313075 0.022712
4 8 0 -0.170812 3.376792 0.013968
5 6 0 0.965025 2.649394 0.036252
6 1 0 1.880999 3.223565 0.077165
7 6 0 -1.641559 0.114711 -0.095853
8 6 0 -2.883727 0.146414 0.555197
9 6 0 -1.275270 -1.023582 -0.829826
10 6 0 -3.743560 -0.948499 0.477619
11 1 0 -3.161899 1.032526 1.115188
12 6 0 -2.138189 -2.116850 -0.901924
13 1 0 -0.322911 -1.046347 -1.347105
14 6 0 -3.371707 -2.083559 -0.247051
15 1 0 -4.701771 -0.917755 0.986617
16 1 0 -1.849535 -2.992591 -1.474573
17 1 0 -4.040904 -2.936487 -0.303755
18 6 0 1.646787 0.198434 0.091451
19 6 0 1.465461 -0.842508 1.015799
20 6 0 2.767294 0.174109 -0.751876
21 6 0 2.387025 -1.885988 1.090764
22 1 0 0.601884 -0.826833 1.672214
23 6 0 3.692452 -0.868283 -0.670084
24 1 0 2.901425 0.969859 -1.478706
25 6 0 3.503142 -1.901843 0.249283
26 1 0 2.237037 -2.685110 1.810003
27 1 0 4.554819 -0.876649 -1.329381
28 1 0 4.219886 -2.715079 0.310031
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6665699 0.3956868 0.2699204
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1074.3420596888 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1074.3255771825 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.662219967 A.U. after 13 cycles
Convg = 0.5255D-08 -V/T = 2.0069
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
**** Warning!!: The largest alpha MO coefficient is 0.10514166D+02
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1853377208D+00 E2= -0.1039456915D+00
alpha-beta T2 = 0.9349176707D+00 E2= -0.5445416397D+00
beta-beta T2 = 0.1853377208D+00 E2= -0.1039456915D+00
E2(B2PLYPD) = -0.7524330228D+00 E(B2PLYPD) = -0.70741465298989D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.60D-03 Max=6.05D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.09D-04 Max=1.52D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.05D-04 Max=1.75D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=8.16D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.30D-04 Max=3.85D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.23D-05 Max=1.10D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.05D-05 Max=4.90D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.52D-06 Max=1.97D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=1.04D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.28D-06 Max=6.81D-05
LinEq1: Iter= 10 NonCon= 1 RMS=9.30D-07 Max=4.00D-05
LinEq1: Iter= 11 NonCon= 1 RMS=5.10D-07 Max=1.45D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.75D-07 Max=3.69D-06
LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-07 Max=2.80D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.63D-08 Max=1.14D-06
LinEq1: Iter= 15 NonCon= 1 RMS=1.42D-08 Max=3.04D-07
LinEq1: Iter= 16 NonCon= 1 RMS=5.77D-09 Max=1.11D-07
LinEq1: Iter= 17 NonCon= 1 RMS=2.09D-09 Max=5.51D-08
LinEq1: Iter= 18 NonCon= 1 RMS=1.13D-09 Max=3.03D-08
LinEq1: Iter= 19 NonCon= 1 RMS=4.58D-10 Max=1.06D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.30D-10 Max=5.16D-09
LinEq1: Iter= 21 NonCon= 1 RMS=7.79D-11 Max=1.30D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.56D-11 Max=4.53D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.001212553 0.000290916 0.000496183
2 6 -0.001175179 -0.000486281 -0.000549547
3 6 0.001626115 0.000540581 -0.000225289
4 8 0.000477063 -0.001996907 -0.000830823
5 6 -0.001636383 0.002831477 -0.000122946
6 1 -0.000245499 -0.001940407 0.000737232
7 6 -0.000120618 0.000115990 0.000616686
8 6 -0.000214100 -0.000345760 0.000084260
9 6 0.000045625 0.000103904 0.000387486
10 6 0.000140675 0.000282354 0.000026906
11 1 -0.000002367 -0.000008969 0.000062974
12 6 -0.000076324 0.000192260 0.000010750
13 1 0.000235093 -0.000023502 0.000125452
14 6 0.000018844 -0.000037438 -0.000159963
15 1 0.000020589 0.000068556 -0.000040738
16 1 0.000071511 0.000056585 0.000035752
17 1 0.000082840 0.000061300 0.000043250
18 6 -0.000096596 0.000293488 -0.000444582
19 6 -0.000070751 -0.000411547 -0.000434640
20 6 0.000490712 -0.000116298 0.000219659
21 6 -0.000090284 0.000176071 -0.000146240
22 1 -0.000132369 -0.000053983 -0.000036706
23 6 -0.000301066 0.000241966 0.000043627
24 1 -0.000002170 -0.000134600 0.000000985
25 6 0.000043337 0.000005914 0.000148451
26 1 -0.000030544 0.000073131 -0.000049995
27 1 -0.000061736 0.000055584 0.000025825
28 1 -0.000208972 0.000165618 -0.000024009
-------------------------------------------------------------------
Cartesian Forces: Max 0.002831477 RMS 0.000587911
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.004672108 RMS 0.000654337
Search for a local minimum.
Step number 15 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 12 14 13 15
DE= -4.78D-04 DEPred=-5.58D-04 R= 8.57D-01
SS= 1.41D+00 RLast= 2.25D-01 DXNew= 6.0860D-01 6.7356D-01
Trust test= 8.57D-01 RLast= 2.25D-01 DXMaxT set to 6.09D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00160 0.00531 0.00903 0.01529 0.01722
Eigenvalues --- 0.01863 0.01986 0.02050 0.02061 0.02090
Eigenvalues --- 0.02098 0.02107 0.02123 0.02128 0.02131
Eigenvalues --- 0.02135 0.02140 0.02142 0.02145 0.02155
Eigenvalues --- 0.02156 0.02159 0.02272 0.04733 0.15831
Eigenvalues --- 0.15989 0.15999 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16023
Eigenvalues --- 0.18043 0.21992 0.21999 0.22000 0.22003
Eigenvalues --- 0.23391 0.23542 0.24737 0.24928 0.25252
Eigenvalues --- 0.25857 0.34363 0.35323 0.35351 0.35358
Eigenvalues --- 0.35358 0.35367 0.35388 0.35397 0.35407
Eigenvalues --- 0.35447 0.36030 0.38621 0.40088 0.41393
Eigenvalues --- 0.41513 0.41795 0.41968 0.42886 0.45278
Eigenvalues --- 0.45326 0.45545 0.45636 0.46239 0.46267
Eigenvalues --- 0.46717 0.46851 0.52939 0.71956 0.80630
Eigenvalues --- 0.88655 1.03772 3.404921000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
RFO step: Lambda=-4.07252634D-04 EMin= 1.60271161D-03
Quartic linear search produced a step of -0.12525.
Iteration 1 RMS(Cart)= 0.08287257 RMS(Int)= 0.00230295
Iteration 2 RMS(Cart)= 0.00285547 RMS(Int)= 0.00002797
Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00002672
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002672
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.50073 -0.00167 -0.00061 0.00131 0.00073 2.50146
R2 2.64730 -0.00193 -0.00049 -0.00011 -0.00065 2.64666
R3 2.71383 0.00203 -0.00072 0.01296 0.01232 2.72615
R4 2.78426 -0.00054 -0.00020 0.00008 -0.00013 2.78413
R5 2.57894 -0.00068 -0.00013 -0.00214 -0.00229 2.57665
R6 2.78094 -0.00058 0.00048 -0.00384 -0.00336 2.77758
R7 3.88999 -0.00128 0.00146 0.00141 0.00280 3.89279
R8 2.04436 -0.00025 -0.00017 -0.00394 -0.00406 2.04030
R9 2.65091 0.00003 -0.00022 0.00106 0.00084 2.65175
R10 2.65141 -0.00046 -0.00030 0.00105 0.00075 2.65216
R11 2.63491 -0.00039 0.00004 -0.00128 -0.00124 2.63367
R12 2.04943 0.00002 0.00006 -0.00026 -0.00019 2.04923
R13 2.63552 -0.00027 -0.00004 -0.00065 -0.00069 2.63483
R14 2.04849 0.00015 0.00010 -0.00071 -0.00061 2.04788
R15 2.64006 0.00007 -0.00002 0.00013 0.00011 2.64017
R16 2.05119 -0.00004 0.00000 -0.00020 -0.00020 2.05100
R17 2.63990 -0.00007 0.00005 -0.00061 -0.00056 2.63934
R18 2.05118 -0.00004 -0.00003 0.00001 -0.00002 2.05115
R19 2.05149 -0.00010 -0.00001 -0.00041 -0.00041 2.05107
R20 2.65293 -0.00020 -0.00014 0.00041 0.00027 2.65320
R21 2.65056 -0.00006 -0.00002 -0.00006 -0.00008 2.65047
R22 2.63463 -0.00043 0.00011 -0.00227 -0.00216 2.63247
R23 2.05006 0.00008 0.00014 -0.00077 -0.00063 2.04944
R24 2.63831 -0.00053 0.00009 -0.00228 -0.00218 2.63613
R25 2.05233 -0.00010 -0.00002 -0.00033 -0.00035 2.05198
R26 2.64160 -0.00022 -0.00003 -0.00047 -0.00050 2.64110
R27 2.05137 -0.00008 -0.00001 -0.00039 -0.00039 2.05098
R28 2.63840 -0.00009 0.00005 -0.00081 -0.00075 2.63764
R29 2.05139 -0.00006 0.00001 -0.00036 -0.00035 2.05105
R30 2.05169 -0.00027 0.00000 -0.00124 -0.00124 2.05045
A1 1.84485 -0.00239 -0.00155 0.01070 0.00926 1.85410
A2 1.95099 -0.00080 0.00121 -0.01155 -0.01014 1.94085
A3 2.08566 0.00068 0.00000 0.00142 0.00137 2.08703
A4 2.24618 0.00013 -0.00118 0.00990 0.00867 2.25485
A5 1.79609 -0.00108 -0.00052 -0.00061 -0.00103 1.79505
A6 2.26065 0.00009 -0.00013 0.00167 0.00149 2.26214
A7 2.22585 0.00097 0.00070 -0.00085 -0.00021 2.22564
A8 2.09190 0.00039 0.00026 -0.00010 0.00016 2.09205
A9 2.10559 -0.00060 -0.00067 0.00179 0.00111 2.10669
A10 2.08551 0.00021 0.00044 -0.00187 -0.00144 2.08408
A11 2.09726 -0.00010 -0.00021 0.00092 0.00071 2.09797
A12 2.07743 0.00007 0.00014 -0.00043 -0.00029 2.07714
A13 2.10850 0.00003 0.00007 -0.00049 -0.00042 2.10807
A14 2.09611 -0.00008 -0.00019 0.00069 0.00050 2.09661
A15 2.08981 -0.00002 -0.00021 0.00131 0.00110 2.09090
A16 2.09723 0.00009 0.00041 -0.00204 -0.00163 2.09560
A17 2.09754 -0.00005 -0.00009 0.00041 0.00032 2.09786
A18 2.08984 -0.00003 0.00007 -0.00072 -0.00065 2.08919
A19 2.09580 0.00008 0.00001 0.00031 0.00032 2.09613
A20 2.09835 0.00001 -0.00007 0.00052 0.00045 2.09881
A21 2.08885 -0.00009 0.00001 -0.00070 -0.00069 2.08816
A22 2.09597 0.00008 0.00006 0.00017 0.00023 2.09620
A23 2.09157 0.00001 0.00013 -0.00069 -0.00056 2.09101
A24 2.09595 0.00000 -0.00010 0.00054 0.00044 2.09639
A25 2.09566 -0.00001 -0.00003 0.00015 0.00012 2.09578
A26 2.10396 -0.00039 -0.00030 0.00139 0.00108 2.10504
A27 2.10054 0.00031 0.00022 -0.00094 -0.00071 2.09982
A28 2.07854 0.00008 0.00010 -0.00059 -0.00050 2.07804
A29 2.10016 -0.00004 0.00007 -0.00035 -0.00029 2.09988
A30 2.08346 0.00000 -0.00023 0.00134 0.00111 2.08457
A31 2.09956 0.00003 0.00016 -0.00099 -0.00082 2.09873
A32 2.10261 -0.00008 -0.00012 0.00063 0.00051 2.10313
A33 2.08099 0.00009 -0.00009 0.00097 0.00088 2.08187
A34 2.09951 -0.00001 0.00022 -0.00165 -0.00144 2.09807
A35 2.09890 -0.00002 -0.00013 0.00064 0.00051 2.09941
A36 2.08894 -0.00003 0.00015 -0.00114 -0.00099 2.08795
A37 2.09533 0.00005 -0.00002 0.00050 0.00048 2.09582
A38 2.09606 0.00001 0.00002 -0.00017 -0.00014 2.09591
A39 2.09046 -0.00006 0.00005 -0.00067 -0.00062 2.08984
A40 2.09663 0.00005 -0.00007 0.00083 0.00077 2.09740
A41 2.09008 0.00004 0.00006 -0.00016 -0.00010 2.08998
A42 2.09660 -0.00004 -0.00003 -0.00005 -0.00007 2.09653
A43 2.09650 0.00000 -0.00004 0.00021 0.00017 2.09667
A44 3.72050 -0.00467 -0.00113 -0.01342 -0.01462 3.70588
A45 0.06759 0.00013 -0.00378 0.14272 0.13894 0.20654
D1 -0.00600 0.00120 -0.00420 -0.00646 -0.01067 -0.01667
D2 -3.12148 0.00101 -0.00888 0.00170 -0.00718 -3.12866
D3 -0.00262 0.00149 0.00528 0.00978 0.01506 0.01244
D4 3.10366 0.00090 0.00732 0.01601 0.02334 3.12700
D5 3.10985 0.00171 0.01049 0.00047 0.01096 3.12081
D6 -0.06705 0.00112 0.01253 0.00670 0.01924 -0.04782
D7 -0.63415 0.00038 -0.00209 0.04986 0.04777 -0.58637
D8 2.48641 0.00047 0.00013 0.03961 0.03975 2.52615
D9 2.53852 0.00017 -0.00764 0.05996 0.05231 2.59083
D10 -0.62411 0.00027 -0.00542 0.04971 0.04429 -0.57983
D11 -0.83483 0.00105 -0.00699 0.08394 0.07695 -0.75788
D12 2.32566 0.00096 -0.00912 0.09279 0.08367 2.40933
D13 2.26335 0.00028 -0.00450 0.09162 0.08712 2.35047
D14 -0.85935 0.00019 -0.00662 0.10047 0.09385 -0.76550
D15 3.12620 -0.00007 0.00096 -0.00963 -0.00867 3.11752
D16 -0.01406 0.00000 0.00161 -0.01060 -0.00899 -0.02305
D17 0.00540 -0.00015 -0.00124 0.00046 -0.00078 0.00462
D18 -3.13485 -0.00009 -0.00059 -0.00051 -0.00110 -3.13595
D19 -3.12813 0.00004 -0.00098 0.00896 0.00798 -3.12016
D20 0.00456 0.00008 0.00005 0.00427 0.00432 0.00888
D21 -0.00751 0.00013 0.00124 -0.00123 0.00000 -0.00750
D22 3.12519 0.00018 0.00227 -0.00592 -0.00365 3.12154
D23 0.00176 0.00007 0.00040 0.00071 0.00111 0.00287
D24 3.13828 0.00007 0.00044 0.00049 0.00093 3.13921
D25 -3.14120 0.00000 -0.00026 0.00169 0.00143 -3.13977
D26 -0.00467 0.00001 -0.00022 0.00148 0.00125 -0.00342
D27 0.00247 -0.00003 -0.00040 0.00085 0.00045 0.00292
D28 3.13778 0.00000 0.00002 -0.00011 -0.00009 3.13769
D29 -3.13018 -0.00008 -0.00143 0.00553 0.00410 -3.12609
D30 0.00513 -0.00004 -0.00101 0.00457 0.00356 0.00868
D31 -0.00683 0.00004 0.00044 -0.00110 -0.00066 -0.00749
D32 3.13806 -0.00004 -0.00011 -0.00113 -0.00123 3.13683
D33 3.13984 0.00003 0.00041 -0.00088 -0.00047 3.13937
D34 0.00155 -0.00004 -0.00014 -0.00090 -0.00105 0.00050
D35 0.00472 -0.00005 -0.00045 0.00033 -0.00012 0.00459
D36 -3.14018 0.00002 0.00010 0.00035 0.00045 -3.13972
D37 -3.13057 -0.00009 -0.00087 0.00130 0.00042 -3.13015
D38 0.00772 -0.00001 -0.00032 0.00132 0.00100 0.00872
D39 -3.12473 0.00000 -0.00119 0.00731 0.00612 -3.11861
D40 0.01567 0.00003 -0.00080 0.00638 0.00558 0.02125
D41 -0.00179 0.00008 0.00090 -0.00142 -0.00052 -0.00232
D42 3.13861 0.00012 0.00129 -0.00236 -0.00106 3.13755
D43 3.11888 -0.00003 0.00098 -0.00738 -0.00639 3.11249
D44 -0.03561 -0.00001 0.00187 -0.01196 -0.01009 -0.04569
D45 -0.00409 -0.00011 -0.00111 0.00132 0.00021 -0.00388
D46 3.12461 -0.00009 -0.00022 -0.00326 -0.00348 3.12112
D47 0.00455 0.00000 -0.00011 0.00085 0.00075 0.00529
D48 3.14066 0.00000 -0.00010 0.00057 0.00047 3.14112
D49 -3.13585 -0.00003 -0.00050 0.00179 0.00129 -3.13456
D50 0.00026 -0.00004 -0.00050 0.00151 0.00101 0.00128
D51 0.00725 0.00005 0.00051 -0.00064 -0.00013 0.00712
D52 3.13988 0.00004 0.00047 -0.00094 -0.00046 3.13942
D53 -3.12131 0.00003 -0.00038 0.00397 0.00358 -3.11773
D54 0.01132 0.00002 -0.00042 0.00367 0.00325 0.01457
D55 -0.00141 -0.00006 -0.00050 -0.00016 -0.00066 -0.00206
D56 3.14072 0.00000 -0.00012 0.00059 0.00047 3.14120
D57 -3.13749 -0.00006 -0.00050 0.00013 -0.00037 -3.13787
D58 0.00463 0.00000 -0.00012 0.00088 0.00076 0.00539
D59 -0.00447 0.00003 0.00030 0.00005 0.00035 -0.00412
D60 3.13659 -0.00003 -0.00008 -0.00070 -0.00078 3.13580
D61 -3.13707 0.00005 0.00034 0.00035 0.00069 -3.13638
D62 0.00398 -0.00002 -0.00004 -0.00040 -0.00044 0.00354
Item Value Threshold Converged?
Maximum Force 0.004672 0.000450 NO
RMS Force 0.000654 0.000300 NO
Maximum Displacement 0.283914 0.001800 NO
RMS Displacement 0.082553 0.001200 NO
Predicted change in Energy=-2.258389D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.378195 2.384451 -0.119425
2 6 0 -0.813756 1.188772 -0.056347
3 6 0 0.624123 1.292746 -0.003049
4 8 0 -0.331006 3.313913 -0.087270
5 6 0 0.831694 2.640194 -0.024219
6 1 0 1.724686 3.244952 0.026232
7 6 0 -1.659532 -0.017193 -0.086644
8 6 0 -2.932493 0.007068 0.503343
9 6 0 -1.220667 -1.184280 -0.730862
10 6 0 -3.749900 -1.120636 0.453718
11 1 0 -3.267172 0.913927 0.994807
12 6 0 -2.041495 -2.310514 -0.774313
13 1 0 -0.246302 -1.203922 -1.204798
14 6 0 -3.305501 -2.283320 -0.180801
15 1 0 -4.732115 -1.093575 0.914681
16 1 0 -1.695659 -3.207759 -1.277794
17 1 0 -3.941460 -3.162214 -0.214790
18 6 0 1.637588 0.232230 0.089723
19 6 0 1.462224 -0.849400 0.967551
20 6 0 2.809618 0.304084 -0.677340
21 6 0 2.439353 -1.836910 1.070566
22 1 0 0.559976 -0.909015 1.566354
23 6 0 3.789763 -0.682346 -0.566725
24 1 0 2.940353 1.128829 -1.371452
25 6 0 3.606176 -1.756487 0.305469
26 1 0 2.292536 -2.667943 1.753043
27 1 0 4.691077 -0.615549 -1.167718
28 1 0 4.365691 -2.526970 0.388091
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.323714 0.000000
3 C 2.283559 1.442618 0.000000
4 O 1.400550 2.179502 2.237070 0.000000
5 C 2.226674 2.194348 1.363506 1.345267 0.000000
6 H 3.223283 3.267779 2.241250 2.059978 1.079682
7 C 2.418288 1.473298 2.634010 3.586259 3.643049
8 C 2.907857 2.489724 3.815615 4.248739 4.623935
9 C 3.624156 2.500384 3.173108 4.630275 4.397513
10 C 4.270727 3.770209 5.016486 5.625543 5.946702
11 H 2.640490 2.683228 4.035022 3.943589 4.562796
12 C 4.786600 3.777277 4.547950 5.918782 5.772985
13 H 3.916074 2.714024 2.904340 4.654769 4.163300
14 C 5.050382 4.275477 5.316182 6.339195 6.432875
15 H 4.941135 4.637407 5.935153 6.308694 6.765983
16 H 5.719739 4.647490 5.221198 6.768444 6.492881
17 H 6.111048 5.360850 6.382480 7.415650 7.515799
18 C 3.710895 2.635412 1.469833 3.661073 2.541798
19 C 4.439289 3.222204 2.496651 4.654191 3.682179
20 C 4.709244 3.781157 2.491688 4.389849 3.129882
21 C 5.814605 4.583383 3.773917 5.962084 4.881350
22 H 4.176754 2.986806 2.704605 4.621844 3.898799
23 C 6.026037 4.995394 3.773592 5.760269 4.481490
24 H 4.668406 3.978245 2.695240 4.138297 2.923303
25 C 6.493986 5.323651 4.276171 6.431532 5.209342
26 H 6.519746 5.272304 4.642684 6.786186 5.785243
27 H 6.850911 5.898636 4.640922 6.467562 5.177093
28 H 7.574421 6.389909 5.361208 7.510050 6.273652
6 7 8 9 10
6 H 0.000000
7 C 4.701836 0.000000
8 C 5.692174 1.403247 0.000000
9 C 5.372745 1.403464 2.423411 0.000000
10 C 7.015140 2.424709 1.393676 2.793618 0.000000
11 H 5.593788 2.149658 1.084408 3.401263 2.159920
12 C 6.759304 2.424480 2.792394 1.394292 2.417130
13 H 5.019234 2.157733 3.405857 1.083692 3.877217
14 C 7.477127 2.802394 2.419311 2.420122 1.397118
15 H 7.829587 3.406173 2.149245 3.878957 1.085341
16 H 7.418673 3.405856 3.877798 2.149237 3.402076
17 H 8.556580 3.887772 3.402657 3.403126 2.156766
18 C 3.014649 3.311241 4.594281 3.293854 5.566665
19 C 4.209356 3.398420 4.501396 3.192907 5.244410
20 C 3.212600 4.519452 5.869759 4.296660 6.807085
21 C 5.237050 4.631561 5.707777 4.131200 6.261022
22 H 4.580826 2.907570 3.763847 2.919531 4.456206
23 C 4.476584 5.510692 6.841715 5.038183 7.621019
24 H 2.812355 4.911521 6.266061 4.803635 7.290461
25 C 5.350922 5.559368 6.775210 4.969891 7.384994
26 H 6.186005 5.101937 6.001530 4.551223 6.371298
27 H 5.012829 6.469697 7.829362 5.955082 8.610125
28 H 6.357745 6.544285 7.726456 5.853398 8.236802
11 12 13 14 15
11 H 0.000000
12 C 3.876737 0.000000
13 H 4.295254 2.152343 0.000000
14 C 3.406745 1.396677 3.401819 0.000000
15 H 2.486472 3.401923 4.962549 2.156572 0.000000
16 H 4.962123 1.085424 2.474131 2.156287 4.300789
17 H 4.304964 2.155997 4.297582 1.085382 2.485983
18 C 5.033940 4.554970 2.699511 5.552954 6.558310
19 C 5.047500 4.176721 2.786369 5.109407 6.199376
20 C 6.332090 5.511699 3.448325 6.658520 7.833628
21 C 6.335398 4.868868 3.576408 5.896485 7.211573
22 H 4.277481 3.769691 2.901093 4.459055 5.335257
23 C 7.401811 6.057854 4.119345 7.283875 8.659451
24 H 6.646708 6.083130 3.952755 7.216031 8.308565
25 C 7.406025 5.776596 4.174664 6.948762 8.386756
26 H 6.656956 5.029822 4.163878 5.935124 7.247565
27 H 8.387463 6.953790 4.972451 8.228045 9.662372
28 H 8.394551 6.515372 5.055515 7.696116 9.225074
16 17 18 19 20
16 H 0.000000
17 H 2.485090 0.000000
18 C 4.981381 6.537641 0.000000
19 C 4.536040 5.995568 1.404015 0.000000
20 C 5.743788 7.603040 1.402570 2.419020 0.000000
21 C 4.948974 6.642540 2.426153 1.393042 2.788570
22 H 4.296660 5.339691 2.155024 1.084514 3.400979
23 C 6.080558 8.126833 2.428834 2.792731 1.394978
24 H 6.348809 8.192085 2.153165 3.401351 1.085859
25 C 5.720347 7.695033 2.806578 2.420266 2.417926
26 H 5.038161 6.555865 3.406846 2.147909 3.873897
27 H 6.893625 9.050650 3.409352 3.878086 2.150833
28 H 6.322864 8.353189 3.891627 3.402960 3.401671
21 22 23 24 25
21 C 0.000000
22 H 2.153799 0.000000
23 C 2.416060 3.877232 0.000000
24 H 3.874282 4.295312 2.156256 0.000000
25 C 1.397611 3.404023 1.395781 3.403004 0.000000
26 H 1.085333 2.475973 3.400825 4.959599 2.156820
27 H 3.401749 4.962587 1.085367 2.479798 2.156161
28 H 2.157020 4.299948 2.155459 4.300285 1.085050
26 27 28
26 H 0.000000
27 H 4.300717 0.000000
28 H 2.486150 2.485950 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.238811 2.502073 -0.042503
2 6 0 -0.739678 1.276286 -0.019455
3 6 0 0.701835 1.300793 0.031400
4 8 0 -0.142848 3.372198 0.014836
5 6 0 0.981879 2.635073 0.051969
6 1 0 1.906363 3.188868 0.117953
7 6 0 -1.649463 0.119276 -0.084468
8 6 0 -2.917919 0.193433 0.511033
9 6 0 -1.275768 -1.048745 -0.766956
10 6 0 -3.795190 -0.886387 0.429060
11 1 0 -3.201988 1.100966 1.032214
12 6 0 -2.156362 -2.127109 -0.842697
13 1 0 -0.304960 -1.105867 -1.245135
14 6 0 -3.415710 -2.050620 -0.243616
15 1 0 -4.773465 -0.821025 0.894539
16 1 0 -1.860659 -3.025267 -1.375629
17 1 0 -4.098315 -2.892403 -0.302822
18 6 0 1.656708 0.184738 0.086615
19 6 0 1.425121 -0.913180 0.930536
20 6 0 2.829178 0.217574 -0.682436
21 6 0 2.347678 -1.954738 0.998439
22 1 0 0.522320 -0.943014 1.530730
23 6 0 3.754824 -0.823309 -0.606914
24 1 0 3.002732 1.055686 -1.350670
25 6 0 3.515416 -1.913130 0.231644
26 1 0 2.157700 -2.797888 1.654909
27 1 0 4.657073 -0.786187 -1.209067
28 1 0 4.232364 -2.725700 0.286881
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6765265 0.3929313 0.2666130
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1074.4147365277 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1074.3979588081 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.662297797 A.U. after 12 cycles
Convg = 0.6580D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1853371100D+00 E2= -0.1039584180D+00
alpha-beta T2 = 0.9345333627D+00 E2= -0.5444784211D+00
beta-beta T2 = 0.1853371100D+00 E2= -0.1039584180D+00
E2(B2PLYPD) = -0.7523952571D+00 E(B2PLYPD) = -0.70741469305434D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.60D-03 Max=5.87D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.08D-04 Max=1.40D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.05D-04 Max=1.69D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=8.10D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.30D-04 Max=3.93D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.23D-05 Max=1.07D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.07D-05 Max=5.51D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.81D-06 Max=2.03D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.64D-06 Max=1.15D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.41D-06 Max=6.88D-05
LinEq1: Iter= 10 NonCon= 1 RMS=9.79D-07 Max=4.20D-05
LinEq1: Iter= 11 NonCon= 1 RMS=5.26D-07 Max=1.53D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.82D-07 Max=3.74D-06
LinEq1: Iter= 13 NonCon= 1 RMS=1.06D-07 Max=2.82D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.84D-08 Max=1.31D-06
LinEq1: Iter= 15 NonCon= 1 RMS=1.49D-08 Max=3.05D-07
LinEq1: Iter= 16 NonCon= 1 RMS=6.36D-09 Max=1.37D-07
LinEq1: Iter= 17 NonCon= 1 RMS=2.45D-09 Max=6.79D-08
LinEq1: Iter= 18 NonCon= 1 RMS=1.29D-09 Max=3.26D-08
LinEq1: Iter= 19 NonCon= 1 RMS=5.38D-10 Max=1.22D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.32D-09
LinEq1: Iter= 21 NonCon= 1 RMS=9.06D-11 Max=1.62D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.85D-11 Max=5.54D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.002336923 -0.000017328 0.001040364
2 6 0.003818508 0.002716917 -0.001559219
3 6 -0.003118616 -0.001658108 -0.000014123
4 8 -0.001187466 -0.003354567 -0.000200272
5 6 0.001900223 0.000901970 -0.000184782
6 1 0.000463741 -0.000015280 0.000034397
7 6 -0.000264051 0.000308825 -0.000337728
8 6 0.000287140 0.000137380 0.000324217
9 6 -0.000436792 0.000529871 -0.000446733
10 6 0.000020448 -0.000087792 0.000084322
11 1 -0.000018767 0.000065816 0.000002743
12 6 -0.000088823 -0.000036429 -0.000002681
13 1 -0.000110279 -0.000015912 0.000009103
14 6 -0.000047539 0.000006127 -0.000002291
15 1 -0.000032219 0.000023357 -0.000005528
16 1 0.000047867 0.000033198 0.000015740
17 1 -0.000046447 -0.000027822 0.000018612
18 6 0.000136613 0.000839359 0.000902211
19 6 0.000362125 0.000207109 0.000214232
20 6 -0.000027088 0.000154688 -0.000121255
21 6 0.000208223 -0.000350117 -0.000010194
22 1 0.000060038 0.000048913 0.000078830
23 6 0.000137144 -0.000032250 0.000014283
24 1 -0.000051992 0.000039229 -0.000040647
25 6 0.000080622 -0.000166613 0.000137883
26 1 0.000052120 -0.000077850 0.000057946
27 1 0.000061563 -0.000023570 -0.000023340
28 1 0.000130630 -0.000149119 0.000013909
-------------------------------------------------------------------
Cartesian Forces: Max 0.003818508 RMS 0.000873628
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.005496192 RMS 0.000779775
Search for a local minimum.
Step number 16 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 14 13 15 16
DE= -4.01D-05 DEPred=-2.26D-04 R= 1.77D-01
Trust test= 1.77D-01 RLast= 2.45D-01 DXMaxT set to 6.09D-01
Eigenvalues --- 0.00186 0.00592 0.01037 0.01547 0.01711
Eigenvalues --- 0.01866 0.01997 0.02054 0.02060 0.02090
Eigenvalues --- 0.02098 0.02110 0.02123 0.02128 0.02132
Eigenvalues --- 0.02136 0.02141 0.02142 0.02146 0.02155
Eigenvalues --- 0.02156 0.02159 0.02317 0.05320 0.15595
Eigenvalues --- 0.15982 0.15999 0.15999 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16027
Eigenvalues --- 0.18644 0.21974 0.21999 0.22001 0.22010
Eigenvalues --- 0.23344 0.23535 0.24664 0.25073 0.25287
Eigenvalues --- 0.29106 0.31868 0.35324 0.35351 0.35358
Eigenvalues --- 0.35358 0.35381 0.35388 0.35399 0.35409
Eigenvalues --- 0.35433 0.35714 0.38791 0.40014 0.40750
Eigenvalues --- 0.41554 0.41597 0.41908 0.42209 0.45267
Eigenvalues --- 0.45323 0.45546 0.45685 0.46237 0.46269
Eigenvalues --- 0.46839 0.46908 0.52347 0.70812 0.81581
Eigenvalues --- 0.88537 1.07374 3.409821000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15
RFO step: Lambda=-1.12289675D-04.
DIIS coeffs: 0.53439 0.46561
Iteration 1 RMS(Cart)= 0.03285314 RMS(Int)= 0.00029674
Iteration 2 RMS(Cart)= 0.00052913 RMS(Int)= 0.00001306
Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001306
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.50146 -0.00183 -0.00034 0.00216 0.00182 2.50328
R2 2.64666 -0.00273 0.00030 0.00096 0.00127 2.64792
R3 2.72615 -0.00014 -0.00574 -0.00212 -0.00787 2.71829
R4 2.78413 -0.00036 0.00006 -0.00092 -0.00086 2.78327
R5 2.57665 0.00120 0.00106 0.00137 0.00244 2.57909
R6 2.77758 0.00051 0.00156 -0.00067 0.00089 2.77847
R7 3.89279 0.00053 -0.00130 0.00278 0.00149 3.89428
R8 2.04030 -0.00005 0.00189 -0.00112 0.00076 2.04107
R9 2.65175 -0.00004 -0.00039 0.00035 -0.00004 2.65171
R10 2.65216 -0.00039 -0.00035 -0.00073 -0.00108 2.65109
R11 2.63367 0.00004 0.00058 -0.00053 0.00005 2.63371
R12 2.04923 0.00006 0.00009 0.00003 0.00012 2.04936
R13 2.63483 0.00012 0.00032 -0.00015 0.00017 2.63500
R14 2.04788 -0.00010 0.00028 0.00006 0.00034 2.04822
R15 2.64017 -0.00004 -0.00005 0.00012 0.00007 2.64024
R16 2.05100 0.00003 0.00009 -0.00004 0.00006 2.05105
R17 2.63934 0.00007 0.00026 -0.00011 0.00016 2.63949
R18 2.05115 -0.00002 0.00001 -0.00005 -0.00004 2.05111
R19 2.05107 0.00005 0.00019 -0.00011 0.00008 2.05115
R20 2.65320 0.00037 -0.00013 0.00034 0.00022 2.65342
R21 2.65047 0.00027 0.00004 0.00022 0.00026 2.65073
R22 2.63247 0.00061 0.00101 -0.00008 0.00092 2.63339
R23 2.04944 -0.00001 0.00029 -0.00012 0.00017 2.04961
R24 2.63613 0.00044 0.00102 -0.00043 0.00059 2.63671
R25 2.05198 0.00005 0.00016 -0.00007 0.00009 2.05206
R26 2.64110 0.00001 0.00023 -0.00028 -0.00004 2.64106
R27 2.05098 0.00009 0.00018 -0.00002 0.00016 2.05114
R28 2.63764 0.00020 0.00035 -0.00004 0.00031 2.63795
R29 2.05105 0.00006 0.00016 -0.00005 0.00011 2.05116
R30 2.05045 0.00020 0.00058 -0.00022 0.00036 2.05081
A1 1.85410 -0.00550 -0.00431 -0.00262 -0.00695 1.84716
A2 1.94085 0.00169 0.00472 0.00169 0.00635 1.94720
A3 2.08703 -0.00318 -0.00064 -0.00520 -0.00588 2.08115
A4 2.25485 0.00151 -0.00404 0.00397 -0.00010 2.25475
A5 1.79505 0.00129 0.00048 -0.00207 -0.00165 1.79340
A6 2.26214 0.00173 -0.00069 0.00607 0.00533 2.26747
A7 2.22564 -0.00303 0.00010 -0.00440 -0.00434 2.22130
A8 2.09205 -0.00085 -0.00007 -0.00077 -0.00084 2.09121
A9 2.10669 0.00080 -0.00051 0.00081 0.00030 2.10700
A10 2.08408 0.00005 0.00067 -0.00010 0.00057 2.08465
A11 2.09797 0.00006 -0.00033 0.00015 -0.00018 2.09779
A12 2.07714 -0.00004 0.00013 -0.00004 0.00010 2.07724
A13 2.10807 -0.00002 0.00020 -0.00012 0.00008 2.10815
A14 2.09661 -0.00003 -0.00023 0.00000 -0.00023 2.09638
A15 2.09090 0.00004 -0.00051 0.00033 -0.00017 2.09073
A16 2.09560 -0.00002 0.00076 -0.00034 0.00042 2.09603
A17 2.09786 -0.00005 -0.00015 -0.00003 -0.00018 2.09768
A18 2.08919 0.00001 0.00030 -0.00029 0.00001 2.08920
A19 2.09613 0.00004 -0.00015 0.00033 0.00018 2.09630
A20 2.09881 0.00005 -0.00021 0.00024 0.00003 2.09884
A21 2.08816 -0.00008 0.00032 -0.00055 -0.00023 2.08793
A22 2.09620 0.00003 -0.00011 0.00031 0.00020 2.09640
A23 2.09101 -0.00008 0.00026 -0.00026 0.00000 2.09101
A24 2.09639 0.00001 -0.00020 0.00015 -0.00006 2.09634
A25 2.09578 0.00007 -0.00006 0.00011 0.00006 2.09584
A26 2.10504 0.00091 -0.00050 0.00129 0.00079 2.10583
A27 2.09982 -0.00047 0.00033 -0.00049 -0.00016 2.09966
A28 2.07804 -0.00044 0.00023 -0.00090 -0.00066 2.07738
A29 2.09988 0.00024 0.00013 0.00040 0.00053 2.10041
A30 2.08457 -0.00011 -0.00052 0.00011 -0.00041 2.08417
A31 2.09873 -0.00013 0.00038 -0.00051 -0.00012 2.09861
A32 2.10313 0.00019 -0.00024 0.00047 0.00023 2.10336
A33 2.08187 -0.00015 -0.00041 0.00010 -0.00031 2.08156
A34 2.09807 -0.00004 0.00067 -0.00058 0.00009 2.09817
A35 2.09941 0.00003 -0.00024 0.00018 -0.00006 2.09935
A36 2.08795 0.00005 0.00046 -0.00017 0.00029 2.08824
A37 2.09582 -0.00008 -0.00023 -0.00001 -0.00024 2.09558
A38 2.09591 0.00014 0.00007 0.00023 0.00030 2.09621
A39 2.08984 -0.00004 0.00029 -0.00033 -0.00004 2.08980
A40 2.09740 -0.00010 -0.00036 0.00010 -0.00026 2.09714
A41 2.08998 -0.00017 0.00004 -0.00039 -0.00034 2.08964
A42 2.09653 0.00008 0.00003 0.00008 0.00012 2.09665
A43 2.09667 0.00009 -0.00008 0.00030 0.00022 2.09689
A44 3.70588 0.00007 0.00681 -0.00808 -0.00126 3.70462
A45 0.20654 0.00001 -0.06469 -0.01532 -0.08001 0.12653
D1 -0.01667 0.00060 0.00497 0.00967 0.01463 -0.00204
D2 -3.12866 -0.00004 0.00334 -0.00528 -0.00193 -3.13059
D3 0.01244 -0.00113 -0.00701 -0.00418 -0.01121 0.00124
D4 3.12700 -0.00131 -0.01087 -0.01961 -0.03052 3.09648
D5 3.12081 -0.00051 -0.00510 0.01238 0.00732 3.12814
D6 -0.04782 -0.00069 -0.00896 -0.00304 -0.01198 -0.05980
D7 -0.58637 -0.00024 -0.02224 0.00718 -0.01509 -0.60146
D8 2.52615 -0.00034 -0.01851 0.00487 -0.01366 2.51249
D9 2.59083 -0.00099 -0.02436 -0.01071 -0.03505 2.55578
D10 -0.57983 -0.00109 -0.02062 -0.01302 -0.03362 -0.61344
D11 -0.75788 -0.00037 -0.03583 0.02851 -0.00733 -0.76521
D12 2.40933 -0.00017 -0.03896 0.03330 -0.00567 2.40366
D13 2.35047 -0.00051 -0.04057 0.00965 -0.03091 2.31957
D14 -0.76550 -0.00031 -0.04370 0.01443 -0.02925 -0.79475
D15 3.11752 -0.00001 0.00404 -0.00357 0.00047 3.11799
D16 -0.02305 -0.00003 0.00419 -0.00306 0.00113 -0.02192
D17 0.00462 0.00008 0.00036 -0.00130 -0.00094 0.00368
D18 -3.13595 0.00006 0.00051 -0.00079 -0.00028 -3.13623
D19 -3.12016 0.00005 -0.00371 0.00329 -0.00042 -3.12058
D20 0.00888 0.00005 -0.00201 0.00308 0.00107 0.00995
D21 -0.00750 -0.00007 0.00000 0.00098 0.00098 -0.00652
D22 3.12154 -0.00007 0.00170 0.00077 0.00247 3.12401
D23 0.00287 -0.00005 -0.00052 0.00058 0.00006 0.00292
D24 3.13921 -0.00002 -0.00043 0.00125 0.00081 3.14003
D25 -3.13977 -0.00002 -0.00067 0.00005 -0.00061 -3.14038
D26 -0.00342 0.00001 -0.00058 0.00073 0.00014 -0.00328
D27 0.00292 0.00002 -0.00021 0.00007 -0.00014 0.00278
D28 3.13769 0.00003 0.00004 0.00053 0.00058 3.13827
D29 -3.12609 0.00002 -0.00191 0.00028 -0.00163 -3.12771
D30 0.00868 0.00002 -0.00166 0.00075 -0.00091 0.00777
D31 -0.00749 0.00000 0.00031 0.00048 0.00079 -0.00670
D32 3.13683 0.00001 0.00057 -0.00078 -0.00021 3.13662
D33 3.13937 -0.00003 0.00022 -0.00019 0.00003 3.13940
D34 0.00050 -0.00002 0.00049 -0.00146 -0.00097 -0.00046
D35 0.00459 0.00002 0.00006 -0.00080 -0.00075 0.00385
D36 -3.13972 0.00000 -0.00021 0.00046 0.00025 -3.13947
D37 -3.13015 0.00001 -0.00020 -0.00127 -0.00147 -3.13161
D38 0.00872 0.00000 -0.00046 0.00000 -0.00047 0.00825
D39 -3.11861 0.00011 -0.00285 0.00426 0.00141 -3.11719
D40 0.02125 0.00007 -0.00260 0.00338 0.00078 0.02203
D41 -0.00232 -0.00009 0.00024 -0.00046 -0.00022 -0.00253
D42 3.13755 -0.00013 0.00050 -0.00134 -0.00085 3.13670
D43 3.11249 -0.00011 0.00298 -0.00525 -0.00228 3.11021
D44 -0.04569 -0.00012 0.00470 -0.00569 -0.00100 -0.04669
D45 -0.00388 0.00007 -0.00010 -0.00057 -0.00067 -0.00455
D46 3.12112 0.00006 0.00162 -0.00101 0.00061 3.12173
D47 0.00529 0.00006 -0.00035 0.00135 0.00100 0.00629
D48 3.14112 0.00000 -0.00022 -0.00009 -0.00031 3.14081
D49 -3.13456 0.00010 -0.00060 0.00224 0.00164 -3.13292
D50 0.00128 0.00004 -0.00047 0.00080 0.00033 0.00160
D51 0.00712 -0.00001 0.00006 0.00072 0.00078 0.00790
D52 3.13942 -0.00001 0.00022 0.00040 0.00062 3.14004
D53 -3.11773 0.00000 -0.00167 0.00116 -0.00051 -3.11824
D54 0.01457 0.00000 -0.00151 0.00084 -0.00068 0.01390
D55 -0.00206 0.00000 0.00031 -0.00120 -0.00089 -0.00295
D56 3.14120 -0.00002 -0.00022 -0.00019 -0.00041 3.14079
D57 -3.13787 0.00005 0.00017 0.00025 0.00042 -3.13744
D58 0.00539 0.00003 -0.00035 0.00126 0.00090 0.00630
D59 -0.00412 -0.00002 -0.00016 0.00016 0.00000 -0.00412
D60 3.13580 0.00000 0.00036 -0.00084 -0.00048 3.13533
D61 -3.13638 -0.00002 -0.00032 0.00049 0.00017 -3.13621
D62 0.00354 0.00000 0.00021 -0.00052 -0.00031 0.00323
Item Value Threshold Converged?
Maximum Force 0.005496 0.000450 NO
RMS Force 0.000780 0.000300 NO
Maximum Displacement 0.141023 0.001800 NO
RMS Displacement 0.032782 0.001200 NO
Predicted change in Energy=-1.324956D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.383721 2.379349 -0.111812
2 6 0 -0.812841 1.184689 -0.071141
3 6 0 0.621085 1.285442 -0.017643
4 8 0 -0.333257 3.306241 -0.083250
5 6 0 0.829007 2.634257 -0.029170
6 1 0 1.724037 3.237257 0.014377
7 6 0 -1.660683 -0.019262 -0.101602
8 6 0 -2.916139 -0.004582 0.525021
9 6 0 -1.241816 -1.173851 -0.779531
10 6 0 -3.736739 -1.130062 0.476957
11 1 0 -3.235142 0.893290 1.042848
12 6 0 -2.065574 -2.298113 -0.821459
13 1 0 -0.280179 -1.185766 -1.279425
14 6 0 -3.312578 -2.280707 -0.192481
15 1 0 -4.705662 -1.110435 0.965661
16 1 0 -1.734993 -3.186134 -1.350831
17 1 0 -3.950731 -3.158110 -0.225195
18 6 0 1.637796 0.228679 0.088889
19 6 0 1.469863 -0.838554 0.985768
20 6 0 2.807184 0.291201 -0.683255
21 6 0 2.451081 -1.821168 1.102413
22 1 0 0.570157 -0.890649 1.589244
23 6 0 3.791867 -0.689430 -0.558383
24 1 0 2.932755 1.104676 -1.391551
25 6 0 3.615436 -1.749338 0.332756
26 1 0 2.309908 -2.640792 1.799852
27 1 0 4.691189 -0.629448 -1.163176
28 1 0 4.378294 -2.515544 0.426149
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.324677 0.000000
3 C 2.285770 1.438456 0.000000
4 O 1.401220 2.175115 2.235777 0.000000
5 C 2.228894 2.190586 1.364795 1.343630 0.000000
6 H 3.226467 3.264368 2.242122 2.060764 1.080086
7 C 2.414569 1.472842 2.629784 3.580693 3.639363
8 C 2.904649 2.488702 3.804024 4.242973 4.614836
9 C 3.618178 2.499710 3.177892 4.624014 4.399208
10 C 4.266065 3.769306 5.006987 5.619458 5.939048
11 H 2.639957 2.682057 4.018570 3.938447 4.549449
12 C 4.779871 3.776537 4.550398 5.912246 5.773611
13 H 3.910392 2.713436 2.917403 4.648846 4.169652
14 C 5.044118 4.274621 5.312410 6.332636 6.429329
15 H 4.937087 4.636444 5.922950 6.302790 6.756105
16 H 5.712544 4.646727 5.227187 6.761846 6.495986
17 H 6.104576 5.360037 6.378851 7.409055 7.512379
18 C 3.714192 2.635372 1.470305 3.658698 2.540646
19 C 4.438752 3.228205 2.497722 4.644713 3.674399
20 C 4.717053 3.778569 2.492104 4.394637 3.135430
21 C 5.815874 4.589727 3.775504 5.953877 4.874671
22 H 4.171824 2.996096 2.705559 4.607307 3.887316
23 C 6.033534 4.995304 3.774437 5.762619 4.483916
24 H 4.679154 3.972325 2.695202 4.150345 2.936231
25 C 6.498866 5.327409 4.277710 6.428383 5.206830
26 H 6.519138 5.280765 4.644429 6.774923 5.776204
27 H 6.860229 5.897285 4.641637 6.473093 5.182103
28 H 7.579590 6.394286 5.362934 7.506755 6.270981
6 7 8 9 10
6 H 0.000000
7 C 4.698372 0.000000
8 C 5.683442 1.403226 0.000000
9 C 5.374426 1.402894 2.423304 0.000000
10 C 7.007677 2.424586 1.393700 2.793800 0.000000
11 H 5.580806 2.149753 1.084473 3.401100 2.160043
12 C 6.760184 2.423900 2.792267 1.394381 2.417234
13 H 5.025330 2.157264 3.405804 1.083873 3.877600
14 C 7.473836 2.801991 2.419240 2.420292 1.397156
15 H 7.819744 3.406113 2.149294 3.879168 1.085371
16 H 7.422172 3.405169 3.877654 2.149161 3.402238
17 H 8.553427 3.887411 3.402638 3.403350 2.156800
18 C 3.010736 3.313265 4.580715 3.318646 5.557194
19 C 4.197671 3.413786 4.488297 3.252985 5.239520
20 C 3.215454 4.516253 5.856949 4.306977 6.796250
21 C 5.224948 4.647916 5.695649 4.195024 6.257631
22 H 4.566317 2.931710 3.751259 2.995754 4.454644
23 C 4.474689 5.512538 6.829358 5.061773 7.612227
24 H 2.825868 4.901722 6.254059 4.795133 7.277879
25 C 5.342741 5.569494 6.763329 5.016101 7.379619
26 H 6.171112 5.123820 5.990522 4.628161 6.371365
27 H 5.014183 6.468813 7.817410 5.970269 8.600617
28 H 6.348965 6.555851 7.715144 5.902495 8.232612
11 12 13 14 15
11 H 0.000000
12 C 3.876671 0.000000
13 H 4.295023 2.152831 0.000000
14 C 3.406801 1.396759 3.402321 0.000000
15 H 2.486624 3.402124 4.962961 2.156737 0.000000
16 H 4.962040 1.085403 2.474481 2.156466 4.301109
17 H 4.305095 2.156142 4.298197 1.085424 2.486168
18 C 5.009717 4.574752 2.748011 5.557193 6.542279
19 C 5.013942 4.230331 2.883453 5.132234 6.181540
20 C 6.312816 5.519730 3.473998 6.656355 7.818335
21 C 6.301187 4.932437 3.679222 5.925175 7.193248
22 H 4.238075 3.839208 3.006563 4.492487 5.317088
23 C 7.378875 6.080023 4.165071 7.289664 8.643376
24 H 6.634299 6.073489 3.947359 7.204358 8.295093
25 C 7.376864 5.822992 4.253535 6.968186 8.369554
26 H 6.618939 5.112097 4.278737 5.975902 7.228837
27 H 8.367316 6.968145 5.003749 8.229775 9.646973
28 H 8.364500 6.567133 5.136016 7.719285 9.207804
16 17 18 19 20
16 H 0.000000
17 H 2.485425 0.000000
18 C 5.010933 6.542219 0.000000
19 C 4.608897 6.019104 1.404129 0.000000
20 C 5.759245 7.601118 1.402706 2.418763 0.000000
21 C 5.040314 6.673317 2.427042 1.393530 2.788821
22 H 4.384861 5.373267 2.154951 1.084605 3.400781
23 C 6.116183 8.133464 2.429384 2.792551 1.395289
24 H 6.340393 8.180105 2.153135 3.401152 1.085906
25 C 5.790159 7.716401 2.807682 2.420627 2.418543
26 H 5.156106 6.600305 3.407784 2.148597 3.874234
27 H 6.918647 9.052995 3.409876 3.877966 2.151137
28 H 6.401533 8.379129 3.892920 3.403592 3.402496
21 22 23 24 25
21 C 0.000000
22 H 2.154239 0.000000
23 C 2.415943 3.877139 0.000000
24 H 3.874588 4.295152 2.156631 0.000000
25 C 1.397589 3.404385 1.395945 3.403628 0.000000
26 H 1.085419 2.476709 3.400778 4.959992 2.156726
27 H 3.401642 4.962554 1.085427 2.480208 2.156202
28 H 2.157229 4.300579 2.155897 4.301117 1.085240
26 27 28
26 H 0.000000
27 H 4.300644 0.000000
28 H 2.486155 2.486205 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.242963 2.498545 -0.029837
2 6 0 -0.738013 1.273885 -0.030934
3 6 0 0.699572 1.294664 0.014605
4 8 0 -0.143245 3.365494 0.019559
5 6 0 0.980847 2.629845 0.043629
6 1 0 1.907750 3.181535 0.099083
7 6 0 -1.650574 0.119453 -0.092453
8 6 0 -2.899561 0.182649 0.544005
9 6 0 -1.299536 -1.034212 -0.809350
10 6 0 -3.780737 -0.894393 0.467134
11 1 0 -3.165883 1.079732 1.092089
12 6 0 -2.183760 -2.110061 -0.880026
13 1 0 -0.343010 -1.082657 -1.316787
14 6 0 -3.424146 -2.044680 -0.241194
15 1 0 -4.744183 -0.837500 0.963686
16 1 0 -1.905409 -2.997579 -1.439429
17 1 0 -4.109496 -2.884557 -0.296379
18 6 0 1.657612 0.181267 0.080200
19 6 0 1.436979 -0.903069 0.944560
20 6 0 2.824008 0.204409 -0.698626
21 6 0 2.363695 -1.940851 1.022854
22 1 0 0.539413 -0.925155 1.553047
23 6 0 3.754341 -0.831844 -0.612073
24 1 0 2.989603 1.031833 -1.382102
25 6 0 3.525589 -1.908225 0.246843
26 1 0 2.182119 -2.773219 1.695408
27 1 0 4.651945 -0.801824 -1.221627
28 1 0 4.245965 -2.717403 0.310349
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6764218 0.3908872 0.2669618
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1073.8540818529 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1073.8374762290 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.662488103 A.U. after 12 cycles
Convg = 0.4512D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1852997255D+00 E2= -0.1039436483D+00
alpha-beta T2 = 0.9344366617D+00 E2= -0.5444332046D+00
beta-beta T2 = 0.1852997255D+00 E2= -0.1039436483D+00
E2(B2PLYPD) = -0.7523205012D+00 E(B2PLYPD) = -0.70741480860460D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.91D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.06D-04 Max=1.46D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.04D-04 Max=1.70D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=8.13D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.89D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.21D-05 Max=1.08D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.06D-05 Max=5.34D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.68D-06 Max=1.93D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.55D-06 Max=1.10D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.34D-06 Max=6.76D-05
LinEq1: Iter= 10 NonCon= 1 RMS=9.57D-07 Max=4.14D-05
LinEq1: Iter= 11 NonCon= 1 RMS=5.20D-07 Max=1.50D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.81D-07 Max=3.70D-06
LinEq1: Iter= 13 NonCon= 1 RMS=1.06D-07 Max=2.79D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.77D-08 Max=1.26D-06
LinEq1: Iter= 15 NonCon= 1 RMS=1.47D-08 Max=3.16D-07
LinEq1: Iter= 16 NonCon= 1 RMS=6.15D-09 Max=1.28D-07
LinEq1: Iter= 17 NonCon= 1 RMS=2.36D-09 Max=6.38D-08
LinEq1: Iter= 18 NonCon= 1 RMS=1.25D-09 Max=3.21D-08
LinEq1: Iter= 19 NonCon= 1 RMS=5.19D-10 Max=1.14D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.37D-10 Max=4.77D-09
LinEq1: Iter= 21 NonCon= 1 RMS=8.82D-11 Max=1.53D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.76D-11 Max=5.21D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000666038 -0.000575888 -0.000634452
2 6 0.000026368 0.001515286 0.000502121
3 6 -0.000995314 0.000082054 0.000348962
4 8 -0.001895897 -0.001032923 0.000342485
5 6 0.002128844 -0.000307558 -0.000856473
6 1 0.000070178 0.000045324 0.000400049
7 6 -0.000287026 0.000027509 -0.000075865
8 6 0.000129638 0.000056659 0.000180955
9 6 -0.000082075 0.000243261 -0.000072794
10 6 0.000007926 -0.000063303 0.000016532
11 1 -0.000002806 0.000007889 -0.000008935
12 6 -0.000022635 -0.000104222 0.000005902
13 1 0.000212600 0.000063240 0.000092882
14 6 0.000023712 0.000014123 -0.000006550
15 1 -0.000007281 -0.000009562 0.000010808
16 1 0.000003768 0.000002756 0.000006666
17 1 -0.000021597 -0.000002077 -0.000008201
18 6 -0.000069329 0.000101449 -0.000057399
19 6 -0.000098415 0.000035710 -0.000190310
20 6 0.000108257 0.000055648 -0.000037593
21 6 0.000111017 -0.000094050 0.000005332
22 1 -0.000071933 0.000015857 0.000013196
23 6 0.000020300 0.000059433 -0.000018562
24 1 -0.000022395 0.000007154 -0.000038503
25 6 -0.000005898 -0.000087939 0.000070966
26 1 -0.000001269 -0.000014974 0.000008981
27 1 0.000026794 -0.000005603 -0.000009197
28 1 0.000048430 -0.000035250 0.000008995
-------------------------------------------------------------------
Cartesian Forces: Max 0.002128844 RMS 0.000430565
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001537188 RMS 0.000330390
Search for a local minimum.
Step number 17 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 14 13 15 16 17
DE= -1.16D-04 DEPred=-1.32D-04 R= 8.72D-01
SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.0235D+00 3.3994D-01
Trust test= 8.72D-01 RLast= 1.13D-01 DXMaxT set to 6.09D-01
Eigenvalues --- 0.00192 0.00642 0.01040 0.01437 0.01828
Eigenvalues --- 0.01866 0.01993 0.02049 0.02065 0.02089
Eigenvalues --- 0.02102 0.02108 0.02124 0.02128 0.02132
Eigenvalues --- 0.02136 0.02141 0.02143 0.02146 0.02156
Eigenvalues --- 0.02156 0.02160 0.02299 0.05782 0.15463
Eigenvalues --- 0.15992 0.15999 0.15999 0.16000 0.16000
Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16021
Eigenvalues --- 0.19031 0.21982 0.21999 0.22003 0.22025
Eigenvalues --- 0.23354 0.23550 0.24699 0.25193 0.25607
Eigenvalues --- 0.29340 0.33792 0.35324 0.35351 0.35358
Eigenvalues --- 0.35358 0.35382 0.35388 0.35405 0.35411
Eigenvalues --- 0.35444 0.36044 0.38810 0.40232 0.41382
Eigenvalues --- 0.41549 0.41770 0.41971 0.43184 0.45270
Eigenvalues --- 0.45349 0.45554 0.45718 0.46233 0.46270
Eigenvalues --- 0.46837 0.47116 0.54402 0.68350 0.81125
Eigenvalues --- 0.89205 1.15287 3.358051000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15
RFO step: Lambda=-1.66737095D-05.
DIIS coeffs: 0.78903 0.11921 0.09176
Iteration 1 RMS(Cart)= 0.00419670 RMS(Int)= 0.00002848
Iteration 2 RMS(Cart)= 0.00006152 RMS(Int)= 0.00000314
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000314
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.50328 -0.00149 -0.00045 -0.00125 -0.00170 2.50158
R2 2.64792 -0.00118 -0.00021 -0.00187 -0.00209 2.64584
R3 2.71829 -0.00045 0.00053 -0.00076 -0.00022 2.71807
R4 2.78327 -0.00017 0.00019 -0.00047 -0.00028 2.78299
R5 2.57909 0.00037 -0.00030 -0.00036 -0.00066 2.57842
R6 2.77847 -0.00001 0.00012 -0.00001 0.00011 2.77858
R7 3.89428 0.00126 -0.00057 0.00182 0.00124 3.89552
R8 2.04107 -0.00092 0.00021 -0.00090 -0.00069 2.04038
R9 2.65171 -0.00006 -0.00007 -0.00006 -0.00013 2.65159
R10 2.65109 -0.00020 0.00016 -0.00047 -0.00031 2.65077
R11 2.63371 0.00008 0.00010 -0.00005 0.00006 2.63377
R12 2.04936 0.00000 -0.00001 0.00002 0.00001 2.04937
R13 2.63500 0.00006 0.00003 0.00001 0.00003 2.63503
R14 2.04822 0.00015 -0.00002 0.00023 0.00021 2.04843
R15 2.64024 0.00005 -0.00002 0.00011 0.00008 2.64033
R16 2.05105 0.00001 0.00001 0.00000 0.00000 2.05106
R17 2.63949 0.00002 0.00002 -0.00003 -0.00001 2.63948
R18 2.05111 0.00000 0.00001 -0.00002 -0.00001 2.05110
R19 2.05115 0.00001 0.00002 -0.00003 -0.00001 2.05114
R20 2.65342 -0.00004 -0.00007 0.00003 -0.00004 2.65338
R21 2.65073 0.00014 -0.00005 0.00027 0.00023 2.65096
R22 2.63339 0.00019 0.00000 0.00017 0.00017 2.63356
R23 2.04961 0.00007 0.00002 0.00004 0.00006 2.04967
R24 2.63671 0.00008 0.00008 -0.00014 -0.00006 2.63665
R25 2.05206 0.00003 0.00001 -0.00001 0.00000 2.05207
R26 2.64106 0.00002 0.00005 -0.00012 -0.00007 2.64099
R27 2.05114 0.00002 0.00000 -0.00001 -0.00001 2.05114
R28 2.63795 0.00012 0.00000 0.00012 0.00012 2.63808
R29 2.05116 0.00003 0.00001 0.00002 0.00003 2.05119
R30 2.05081 0.00006 0.00004 -0.00004 0.00000 2.05080
A1 1.84716 -0.00106 0.00062 -0.00068 -0.00005 1.84711
A2 1.94720 0.00055 -0.00041 0.00067 0.00028 1.94748
A3 2.08115 -0.00013 0.00111 -0.00098 0.00013 2.08128
A4 2.25475 -0.00043 -0.00077 0.00033 -0.00044 2.25430
A5 1.79340 0.00154 0.00044 0.00055 0.00100 1.79440
A6 2.26747 -0.00067 -0.00126 0.00116 -0.00011 2.26737
A7 2.22130 -0.00086 0.00094 -0.00145 -0.00053 2.22077
A8 2.09121 0.00029 0.00016 0.00028 0.00044 2.09166
A9 2.10700 -0.00046 -0.00017 -0.00058 -0.00075 2.10625
A10 2.08465 0.00017 0.00001 0.00034 0.00036 2.08500
A11 2.09779 -0.00012 -0.00003 -0.00032 -0.00035 2.09744
A12 2.07724 0.00006 0.00001 0.00016 0.00017 2.07741
A13 2.10815 0.00006 0.00002 0.00016 0.00018 2.10834
A14 2.09638 0.00000 0.00000 0.00003 0.00004 2.09641
A15 2.09073 -0.00012 -0.00006 -0.00044 -0.00051 2.09022
A16 2.09603 0.00013 0.00006 0.00043 0.00049 2.09652
A17 2.09768 0.00001 0.00001 0.00008 0.00009 2.09777
A18 2.08920 0.00001 0.00006 -0.00009 -0.00003 2.08916
A19 2.09630 -0.00001 -0.00007 0.00001 -0.00006 2.09625
A20 2.09884 -0.00007 -0.00005 -0.00018 -0.00022 2.09861
A21 2.08793 0.00003 0.00011 -0.00004 0.00007 2.08800
A22 2.09640 0.00004 -0.00006 0.00022 0.00016 2.09656
A23 2.09101 0.00002 0.00005 0.00005 0.00010 2.09111
A24 2.09634 -0.00002 -0.00003 -0.00006 -0.00009 2.09625
A25 2.09584 0.00000 -0.00002 0.00001 -0.00001 2.09583
A26 2.10583 0.00004 -0.00027 0.00082 0.00055 2.10638
A27 2.09966 -0.00001 0.00010 -0.00043 -0.00033 2.09934
A28 2.07738 -0.00003 0.00019 -0.00042 -0.00024 2.07714
A29 2.10041 0.00003 -0.00009 0.00024 0.00015 2.10056
A30 2.08417 -0.00004 -0.00002 -0.00011 -0.00012 2.08404
A31 2.09861 0.00002 0.00010 -0.00013 -0.00003 2.09858
A32 2.10336 0.00000 -0.00010 0.00019 0.00009 2.10345
A33 2.08156 -0.00002 -0.00002 -0.00005 -0.00006 2.08149
A34 2.09817 0.00001 0.00011 -0.00014 -0.00002 2.09814
A35 2.09935 0.00001 -0.00003 0.00007 0.00004 2.09938
A36 2.08824 0.00000 0.00003 -0.00007 -0.00004 2.08820
A37 2.09558 -0.00001 0.00001 -0.00001 0.00000 2.09558
A38 2.09621 0.00002 -0.00005 0.00015 0.00010 2.09631
A39 2.08980 0.00000 0.00007 -0.00012 -0.00005 2.08974
A40 2.09714 -0.00002 -0.00002 -0.00003 -0.00004 2.09710
A41 2.08964 -0.00004 0.00008 -0.00022 -0.00014 2.08950
A42 2.09665 0.00002 -0.00002 0.00012 0.00010 2.09675
A43 2.09689 0.00001 -0.00006 0.00010 0.00004 2.09693
A44 3.70462 0.00136 0.00161 -0.00073 0.00087 3.70549
A45 0.12653 0.00013 0.00413 0.04740 0.05153 0.17805
D1 -0.00204 -0.00058 -0.00211 0.00051 -0.00159 -0.00363
D2 -3.13059 -0.00047 0.00107 -0.00057 0.00049 -3.13010
D3 0.00124 -0.00008 0.00098 -0.00110 -0.00012 0.00112
D4 3.09648 0.00016 0.00430 0.00490 0.00920 3.10569
D5 3.12814 -0.00021 -0.00255 0.00011 -0.00245 3.12569
D6 -0.05980 0.00003 0.00076 0.00611 0.00687 -0.05293
D7 -0.60146 -0.00017 -0.00120 -0.00865 -0.00985 -0.61131
D8 2.51249 -0.00008 -0.00077 -0.00681 -0.00757 2.50492
D9 2.55578 -0.00004 0.00259 -0.00995 -0.00736 2.54842
D10 -0.61344 0.00005 0.00303 -0.00811 -0.00509 -0.61853
D11 -0.76521 -0.00004 -0.00551 0.00388 -0.00163 -0.76684
D12 2.40366 -0.00006 -0.00648 0.00519 -0.00128 2.40237
D13 2.31957 0.00031 -0.00147 0.01130 0.00983 2.32939
D14 -0.79475 0.00029 -0.00244 0.01262 0.01017 -0.78458
D15 3.11799 0.00005 0.00070 0.00085 0.00155 3.11954
D16 -0.02192 0.00005 0.00059 0.00089 0.00148 -0.02044
D17 0.00368 -0.00003 0.00027 -0.00095 -0.00068 0.00300
D18 -3.13623 -0.00003 0.00016 -0.00091 -0.00075 -3.13698
D19 -3.12058 -0.00006 -0.00064 -0.00096 -0.00161 -3.12219
D20 0.00995 0.00001 -0.00062 0.00138 0.00076 0.01070
D21 -0.00652 0.00003 -0.00021 0.00087 0.00066 -0.00586
D22 3.12401 0.00011 -0.00019 0.00321 0.00302 3.12703
D23 0.00292 0.00001 -0.00011 0.00015 0.00004 0.00296
D24 3.14003 0.00001 -0.00026 0.00035 0.00010 3.14012
D25 -3.14038 0.00000 0.00000 0.00011 0.00011 -3.14027
D26 -0.00328 0.00000 -0.00014 0.00031 0.00017 -0.00311
D27 0.00278 -0.00001 -0.00001 0.00000 -0.00001 0.00277
D28 3.13827 0.00001 -0.00011 0.00058 0.00047 3.13874
D29 -3.12771 -0.00008 -0.00003 -0.00234 -0.00237 -3.13008
D30 0.00777 -0.00006 -0.00013 -0.00176 -0.00189 0.00588
D31 -0.00670 0.00002 -0.00011 0.00073 0.00062 -0.00608
D32 3.13662 0.00000 0.00016 -0.00001 0.00015 3.13677
D33 3.13940 0.00002 0.00004 0.00053 0.00056 3.13997
D34 -0.00046 0.00000 0.00030 -0.00021 0.00009 -0.00037
D35 0.00385 -0.00002 0.00017 -0.00081 -0.00064 0.00321
D36 -3.13947 0.00000 -0.00009 -0.00007 -0.00017 -3.13964
D37 -3.13161 -0.00004 0.00027 -0.00139 -0.00112 -3.13273
D38 0.00825 -0.00002 0.00001 -0.00065 -0.00064 0.00761
D39 -3.11719 0.00001 -0.00086 0.00157 0.00071 -3.11649
D40 0.02203 0.00000 -0.00068 0.00103 0.00036 0.02239
D41 -0.00253 0.00003 0.00009 0.00027 0.00036 -0.00217
D42 3.13670 0.00003 0.00028 -0.00026 0.00001 3.13671
D43 3.11021 -0.00001 0.00107 -0.00194 -0.00088 3.10933
D44 -0.04669 -0.00001 0.00114 -0.00202 -0.00089 -0.04758
D45 -0.00455 -0.00004 0.00012 -0.00067 -0.00055 -0.00510
D46 3.12173 -0.00003 0.00019 -0.00075 -0.00056 3.12118
D47 0.00629 0.00000 -0.00028 0.00031 0.00003 0.00632
D48 3.14081 -0.00001 0.00002 -0.00018 -0.00016 3.14065
D49 -3.13292 0.00000 -0.00046 0.00085 0.00038 -3.13253
D50 0.00160 0.00000 -0.00016 0.00035 0.00019 0.00179
D51 0.00790 0.00002 -0.00015 0.00050 0.00034 0.00824
D52 3.14004 0.00001 -0.00009 0.00033 0.00025 3.14028
D53 -3.11824 0.00001 -0.00022 0.00057 0.00035 -3.11789
D54 0.01390 0.00001 -0.00016 0.00041 0.00026 0.01415
D55 -0.00295 -0.00001 0.00025 -0.00049 -0.00024 -0.00320
D56 3.14079 -0.00001 0.00004 -0.00029 -0.00024 3.14054
D57 -3.13744 -0.00001 -0.00006 0.00001 -0.00005 -3.13749
D58 0.00630 0.00000 -0.00026 0.00021 -0.00005 0.00625
D59 -0.00412 0.00001 -0.00003 0.00009 0.00006 -0.00406
D60 3.13533 0.00000 0.00017 -0.00012 0.00006 3.13538
D61 -3.13621 0.00001 -0.00010 0.00025 0.00015 -3.13606
D62 0.00323 0.00000 0.00011 0.00005 0.00015 0.00339
Item Value Threshold Converged?
Maximum Force 0.001537 0.000450 NO
RMS Force 0.000330 0.000300 NO
Maximum Displacement 0.019220 0.001800 NO
RMS Displacement 0.004239 0.001200 NO
Predicted change in Energy=-1.602358D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.383091 2.379967 -0.121982
2 6 0 -0.813307 1.186092 -0.073041
3 6 0 0.620381 1.286064 -0.015040
4 8 0 -0.333175 3.305781 -0.092505
5 6 0 0.830655 2.634087 -0.033026
6 1 0 1.724206 3.238102 0.017316
7 6 0 -1.661217 -0.017651 -0.102777
8 6 0 -2.915029 -0.004290 0.527010
9 6 0 -1.242186 -1.171683 -0.781207
10 6 0 -3.734291 -1.130854 0.480678
11 1 0 -3.233749 0.893117 1.045827
12 6 0 -2.064542 -2.297055 -0.821408
13 1 0 -0.280330 -1.182673 -1.280942
14 6 0 -3.310328 -2.280903 -0.190001
15 1 0 -4.702084 -1.112538 0.971672
16 1 0 -1.733654 -3.184905 -1.350860
17 1 0 -3.947600 -3.158988 -0.221382
18 6 0 1.636306 0.228345 0.090279
19 6 0 1.466880 -0.841563 0.983652
20 6 0 2.807193 0.292915 -0.679640
21 6 0 2.448049 -1.824454 1.099451
22 1 0 0.566087 -0.895367 1.585413
23 6 0 3.791827 -0.687805 -0.555454
24 1 0 2.933878 1.108158 -1.385704
25 6 0 3.613959 -1.750279 0.332440
26 1 0 2.305596 -2.646013 1.794344
27 1 0 4.692306 -0.625969 -1.158362
28 1 0 4.376863 -2.516504 0.425281
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.323777 0.000000
3 C 2.285161 1.438340 0.000000
4 O 1.400116 2.173473 2.234844 0.000000
5 C 2.230059 2.191096 1.364444 1.345068 0.000000
6 H 3.226623 3.264641 2.242750 2.061421 1.079723
7 C 2.413772 1.472696 2.629270 3.578967 3.639506
8 C 2.907354 2.488836 3.802362 4.243388 4.615715
9 C 3.615059 2.498908 3.177529 4.620422 4.397764
10 C 4.268162 3.769217 5.005037 5.619597 5.939479
11 H 2.645644 2.682580 4.016735 3.940822 4.551294
12 C 4.777877 3.775971 4.549481 5.909374 5.772337
13 H 3.905340 2.711852 2.916925 4.643425 4.166442
14 C 5.044064 4.274207 5.310775 6.331191 6.428803
15 H 4.940585 4.636562 5.920770 6.304077 6.757057
16 H 5.709714 4.646017 5.226419 6.758239 6.494077
17 H 6.104638 5.359619 6.377108 7.407693 7.511785
18 C 3.713663 2.635253 1.470362 3.658261 2.540054
19 C 4.441060 3.229123 2.498147 4.647448 3.676760
20 C 4.714367 3.778062 2.492024 4.391355 3.131437
21 C 5.817791 4.590705 3.775948 5.956113 4.876173
22 H 4.176399 2.997611 2.706110 4.612345 3.891836
23 C 6.031493 4.995146 3.774424 5.760095 4.480674
24 H 4.674475 3.971216 2.694929 4.144339 2.929462
25 C 6.498919 5.327981 4.278040 6.428389 5.206056
26 H 6.522208 5.282018 4.644894 6.778433 5.778771
27 H 6.857127 5.896886 4.641511 6.469170 5.177519
28 H 7.579710 6.394953 5.363261 7.506768 6.270107
6 7 8 9 10
6 H 0.000000
7 C 4.698451 0.000000
8 C 5.682904 1.403159 0.000000
9 C 5.374321 1.402728 2.423354 0.000000
10 C 7.006973 2.424310 1.393731 2.793673 0.000000
11 H 5.580153 2.149801 1.084478 3.401143 2.160184
12 C 6.759884 2.423795 2.792550 1.394398 2.417337
13 H 5.024628 2.156896 3.405719 1.083985 3.877607
14 C 7.473214 2.801693 2.419367 2.420145 1.397200
15 H 7.818955 3.405890 2.149303 3.879043 1.085372
16 H 7.421840 3.405063 3.877932 2.149211 3.402382
17 H 8.552725 3.887108 3.402707 3.403241 2.156783
18 C 3.011924 3.312317 4.578155 3.317421 5.553660
19 C 4.200438 3.412352 4.484492 3.250038 5.233436
20 C 3.214456 4.516184 5.855610 4.307301 6.794445
21 C 5.227278 4.647145 5.692389 4.192949 6.251823
22 H 4.570090 2.929378 3.745985 2.991169 4.446251
23 C 4.473909 5.512687 6.827946 5.062252 7.610015
24 H 2.822841 4.901862 6.253458 4.796103 7.277434
25 C 5.343633 5.569461 6.761214 5.015688 7.375801
26 H 6.174030 5.122789 5.986632 4.625351 6.364091
27 H 5.012273 6.469279 7.816554 5.971453 8.599355
28 H 6.349686 6.556030 7.713188 5.902362 8.228847
11 12 13 14 15
11 H 0.000000
12 C 3.876959 0.000000
13 H 4.294816 2.153237 0.000000
14 C 3.406984 1.396753 3.402521 0.000000
15 H 2.486797 3.402182 4.962972 2.156745 0.000000
16 H 4.962324 1.085395 2.475070 2.156551 4.301213
17 H 4.305224 2.156123 4.298529 1.085418 2.486078
18 C 5.007237 4.572208 2.746763 5.553743 6.538348
19 C 5.010877 4.224646 2.880535 5.125512 6.174923
20 C 6.311138 5.519225 3.474439 6.654949 7.816097
21 C 6.298484 4.927122 3.677255 5.918609 7.186623
22 H 4.234216 3.831152 3.002491 4.483123 5.308245
23 C 7.377136 6.079266 4.165776 7.287806 8.640546
24 H 6.633115 6.074381 3.948420 7.204551 8.294373
25 C 7.374792 5.820283 4.253311 6.964212 8.364920
26 H 6.615895 5.105099 4.276185 5.967372 7.220520
27 H 8.365908 6.968577 5.005202 8.229136 9.645121
28 H 8.362536 6.564609 5.136122 7.715373 9.203094
16 17 18 19 20
16 H 0.000000
17 H 2.485548 0.000000
18 C 5.008371 6.538436 0.000000
19 C 4.602674 6.011585 1.404109 0.000000
20 C 5.758911 7.599531 1.402827 2.418681 0.000000
21 C 5.034033 6.665576 2.427208 1.393620 2.788799
22 H 4.376356 5.363008 2.154882 1.084637 3.400740
23 C 6.115482 8.131241 2.429522 2.792466 1.395256
24 H 6.341724 8.180399 2.153206 3.401080 1.085908
25 C 5.786934 7.711572 2.807972 2.420700 2.418640
26 H 5.147645 6.590049 3.407890 2.148652 3.874209
27 H 6.919405 9.052187 3.410000 3.877896 2.151087
28 H 6.398426 8.374225 3.893209 3.403706 3.402580
21 22 23 24 25
21 C 0.000000
22 H 2.154331 0.000000
23 C 2.415868 3.877085 0.000000
24 H 3.874563 4.295123 2.156589 0.000000
25 C 1.397552 3.404458 1.396010 3.403703 0.000000
26 H 1.085416 2.476753 3.400737 4.959964 2.156691
27 H 3.401584 4.962515 1.085442 2.480111 2.156246
28 H 2.157258 4.300698 2.155980 4.301169 1.085239
26 27 28
26 H 0.000000
27 H 4.300632 0.000000
28 H 2.486213 2.486273 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.242110 2.499489 -0.034843
2 6 0 -0.738247 1.275364 -0.029741
3 6 0 0.699082 1.295046 0.020439
4 8 0 -0.142936 3.365197 0.017054
5 6 0 0.982715 2.629452 0.045329
6 1 0 1.908270 3.181845 0.108668
7 6 0 -1.650935 0.121293 -0.092633
8 6 0 -2.898386 0.181948 0.546931
9 6 0 -1.299721 -1.030575 -0.812003
10 6 0 -3.778342 -0.896110 0.469778
11 1 0 -3.164432 1.077576 1.097533
12 6 0 -2.182664 -2.107479 -0.882964
13 1 0 -0.342882 -1.077292 -1.319251
14 6 0 -3.421940 -2.044530 -0.241753
15 1 0 -4.740758 -0.841466 0.968579
16 1 0 -1.904009 -2.993877 -1.443975
17 1 0 -4.106493 -2.885035 -0.297168
18 6 0 1.656194 0.180598 0.082930
19 6 0 1.433751 -0.907706 0.941787
20 6 0 2.824284 0.206913 -0.693470
21 6 0 2.360320 -1.945935 1.017490
22 1 0 0.534942 -0.932385 1.548392
23 6 0 3.754479 -0.829619 -0.609340
24 1 0 2.991220 1.037151 -1.373201
25 6 0 3.523981 -1.909862 0.244352
26 1 0 2.177227 -2.781243 1.685970
27 1 0 4.653409 -0.796868 -1.216825
28 1 0 4.244338 -2.719204 0.305950
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6763149 0.3912620 0.2670690
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1073.9936039259 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1073.9769859840 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB2PLYPD) = -706.662535474 A.U. after 10 cycles
Convg = 0.5322D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1852776512D+00 E2= -0.1039410681D+00
alpha-beta T2 = 0.9343048451D+00 E2= -0.5444115978D+00
beta-beta T2 = 0.1852776512D+00 E2= -0.1039410681D+00
E2(B2PLYPD) = -0.7522937340D+00 E(B2PLYPD) = -0.70741482920765D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.92D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.06D-04 Max=1.46D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=1.71D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.39D-04 Max=8.14D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.87D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.21D-05 Max=1.07D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.05D-05 Max=5.24D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.63D-06 Max=1.92D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.50D-06 Max=1.07D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.31D-06 Max=6.65D-05
LinEq1: Iter= 10 NonCon= 1 RMS=9.38D-07 Max=4.06D-05
LinEq1: Iter= 11 NonCon= 1 RMS=5.14D-07 Max=1.49D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.79D-07 Max=3.63D-06
LinEq1: Iter= 13 NonCon= 1 RMS=1.05D-07 Max=2.77D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-08 Max=1.25D-06
LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-08 Max=3.14D-07
LinEq1: Iter= 16 NonCon= 1 RMS=6.11D-09 Max=1.25D-07
LinEq1: Iter= 17 NonCon= 1 RMS=2.33D-09 Max=6.32D-08
LinEq1: Iter= 18 NonCon= 1 RMS=1.23D-09 Max=3.13D-08
LinEq1: Iter= 19 NonCon= 1 RMS=5.14D-10 Max=1.16D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.75D-09
LinEq1: Iter= 21 NonCon= 1 RMS=8.77D-11 Max=1.53D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.76D-11 Max=5.23D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000413135 -0.000144484 -0.000335696
2 6 0.000174778 0.000793238 0.000205085
3 6 -0.000465673 -0.000400734 -0.000166992
4 8 -0.000882468 -0.000528308 0.000219697
5 6 0.000542531 0.000085758 -0.000268859
6 1 0.000288503 0.000088692 0.000132318
7 6 -0.000221612 -0.000057439 0.000102300
8 6 0.000129591 0.000037616 0.000091292
9 6 0.000012608 0.000094738 -0.000051830
10 6 -0.000033195 -0.000062522 -0.000012412
11 1 -0.000006374 0.000012618 -0.000014144
12 6 -0.000000476 -0.000064699 -0.000007663
13 1 0.000081646 0.000040132 0.000029080
14 6 0.000007077 0.000035045 0.000020940
15 1 -0.000009854 -0.000015742 0.000008343
16 1 -0.000012075 0.000000098 -0.000006773
17 1 -0.000021704 -0.000007090 -0.000000741
18 6 -0.000033028 0.000112436 0.000172362
19 6 -0.000089517 0.000027286 -0.000123651
20 6 0.000066603 0.000075064 -0.000008960
21 6 0.000058399 -0.000058800 0.000011359
22 1 -0.000044002 0.000001149 0.000007975
23 6 0.000023267 0.000020829 -0.000023233
24 1 -0.000015731 0.000010370 -0.000028409
25 6 -0.000017108 -0.000036429 0.000040200
26 1 -0.000006396 -0.000016692 0.000009324
27 1 0.000016560 -0.000006045 -0.000007459
28 1 0.000044515 -0.000036086 0.000006544
-------------------------------------------------------------------
Cartesian Forces: Max 0.000882468 RMS 0.000195783
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000645658 RMS 0.000132781
Search for a local minimum.
Step number 18 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 14 13 15 16 17
18
DE= -2.06D-05 DEPred=-1.60D-05 R= 1.29D+00
SS= 1.41D+00 RLast= 5.73D-02 DXNew= 1.0235D+00 1.7191D-01
Trust test= 1.29D+00 RLast= 5.73D-02 DXMaxT set to 6.09D-01
Eigenvalues --- 0.00166 0.00603 0.00969 0.01310 0.01851
Eigenvalues --- 0.01956 0.02021 0.02052 0.02075 0.02089
Eigenvalues --- 0.02104 0.02123 0.02128 0.02132 0.02135
Eigenvalues --- 0.02141 0.02142 0.02146 0.02153 0.02156
Eigenvalues --- 0.02159 0.02181 0.02369 0.05719 0.15210
Eigenvalues --- 0.15970 0.15997 0.15999 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16014
Eigenvalues --- 0.19062 0.21979 0.21989 0.22002 0.22019
Eigenvalues --- 0.23390 0.23523 0.24720 0.24984 0.25349
Eigenvalues --- 0.29238 0.33829 0.35323 0.35351 0.35358
Eigenvalues --- 0.35358 0.35368 0.35388 0.35394 0.35408
Eigenvalues --- 0.35441 0.35955 0.38875 0.40465 0.41271
Eigenvalues --- 0.41537 0.41662 0.41960 0.42487 0.45262
Eigenvalues --- 0.45324 0.45563 0.45611 0.46208 0.46287
Eigenvalues --- 0.46720 0.46858 0.53090 0.65675 0.82206
Eigenvalues --- 0.89160 1.06039 3.343381000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15
RFO step: Lambda=-4.21531474D-06.
DIIS coeffs: 1.70413 -0.54278 -0.06725 -0.09410
Iteration 1 RMS(Cart)= 0.01654955 RMS(Int)= 0.00007528
Iteration 2 RMS(Cart)= 0.00012408 RMS(Int)= 0.00000825
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000825
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.50158 -0.00063 -0.00083 -0.00054 -0.00137 2.50021
R2 2.64584 -0.00065 -0.00133 -0.00103 -0.00237 2.64346
R3 2.71807 -0.00026 -0.00026 -0.00083 -0.00107 2.71700
R4 2.78299 0.00003 -0.00035 0.00042 0.00008 2.78307
R5 2.57842 0.00036 -0.00029 0.00034 0.00004 2.57847
R6 2.77858 -0.00006 -0.00010 -0.00027 -0.00037 2.77822
R7 3.89552 0.00050 0.00138 0.00154 0.00290 3.89842
R8 2.04038 -0.00011 -0.00074 0.00090 0.00017 2.04055
R9 2.65159 -0.00005 -0.00002 -0.00012 -0.00014 2.65145
R10 2.65077 -0.00005 -0.00032 0.00006 -0.00027 2.65051
R11 2.63377 0.00008 -0.00007 0.00025 0.00019 2.63395
R12 2.04937 0.00001 0.00001 0.00000 0.00000 2.04937
R13 2.63503 0.00005 -0.00001 0.00018 0.00017 2.63520
R14 2.04843 0.00006 0.00015 0.00014 0.00029 2.04872
R15 2.64033 0.00000 0.00008 0.00000 0.00008 2.64040
R16 2.05106 0.00001 -0.00001 0.00005 0.00004 2.05109
R17 2.63948 0.00003 -0.00004 0.00008 0.00004 2.63952
R18 2.05110 0.00000 -0.00002 0.00002 0.00000 2.05110
R19 2.05114 0.00002 -0.00003 0.00007 0.00004 2.05119
R20 2.65338 -0.00002 0.00003 -0.00003 0.00000 2.65338
R21 2.65096 0.00009 0.00019 0.00024 0.00044 2.65140
R22 2.63356 0.00012 0.00007 0.00025 0.00032 2.63388
R23 2.04967 0.00004 0.00001 0.00007 0.00008 2.04975
R24 2.63665 0.00006 -0.00015 0.00012 -0.00004 2.63662
R25 2.05207 0.00003 -0.00002 0.00010 0.00008 2.05215
R26 2.64099 0.00003 -0.00010 0.00008 -0.00002 2.64097
R27 2.05114 0.00002 -0.00001 0.00007 0.00006 2.05119
R28 2.63808 0.00008 0.00007 0.00021 0.00028 2.63835
R29 2.05119 0.00002 0.00001 0.00006 0.00007 2.05125
R30 2.05080 0.00006 -0.00006 0.00021 0.00015 2.05095
A1 1.84711 -0.00043 -0.00028 0.00032 0.00007 1.84718
A2 1.94748 0.00023 0.00027 0.00016 0.00047 1.94795
A3 2.08128 -0.00003 -0.00073 0.00053 -0.00023 2.08105
A4 2.25430 -0.00020 0.00049 -0.00071 -0.00026 2.25405
A5 1.79440 0.00044 0.00034 0.00025 0.00061 1.79501
A6 2.26737 -0.00014 0.00093 0.00009 0.00099 2.26835
A7 2.22077 -0.00030 -0.00109 -0.00071 -0.00184 2.21894
A8 2.09166 0.00014 0.00019 0.00051 0.00070 2.09236
A9 2.10625 -0.00022 -0.00037 -0.00070 -0.00107 2.10518
A10 2.08500 0.00008 0.00021 0.00019 0.00040 2.08540
A11 2.09744 -0.00005 -0.00021 -0.00018 -0.00039 2.09705
A12 2.07741 0.00002 0.00011 0.00005 0.00015 2.07756
A13 2.10834 0.00003 0.00010 0.00013 0.00024 2.10857
A14 2.09641 -0.00001 0.00003 0.00001 0.00004 2.09645
A15 2.09022 -0.00005 -0.00028 -0.00037 -0.00065 2.08957
A16 2.09652 0.00007 0.00026 0.00036 0.00062 2.09714
A17 2.09777 0.00000 0.00006 0.00003 0.00009 2.09786
A18 2.08916 0.00002 -0.00008 0.00014 0.00006 2.08922
A19 2.09625 -0.00001 0.00002 -0.00017 -0.00015 2.09610
A20 2.09861 -0.00003 -0.00011 -0.00019 -0.00030 2.09831
A21 2.08800 0.00002 -0.00005 0.00021 0.00016 2.08816
A22 2.09656 0.00001 0.00017 -0.00003 0.00014 2.09670
A23 2.09111 0.00002 0.00002 0.00014 0.00016 2.09127
A24 2.09625 -0.00002 -0.00003 -0.00015 -0.00018 2.09607
A25 2.09583 0.00000 0.00001 0.00001 0.00002 2.09584
A26 2.10638 0.00001 0.00062 0.00026 0.00087 2.10725
A27 2.09934 -0.00002 -0.00032 -0.00027 -0.00059 2.09875
A28 2.07714 0.00001 -0.00032 0.00003 -0.00029 2.07686
A29 2.10056 0.00001 0.00016 -0.00001 0.00015 2.10071
A30 2.08404 -0.00001 -0.00005 0.00003 -0.00002 2.08402
A31 2.09858 0.00001 -0.00012 -0.00002 -0.00013 2.09845
A32 2.10345 -0.00001 0.00015 -0.00004 0.00011 2.10356
A33 2.08149 -0.00001 -0.00001 -0.00003 -0.00004 2.08145
A34 2.09814 0.00002 -0.00014 0.00006 -0.00008 2.09806
A35 2.09938 0.00000 0.00006 0.00004 0.00011 2.09949
A36 2.08820 0.00000 -0.00007 -0.00007 -0.00015 2.08805
A37 2.09558 0.00000 0.00001 0.00003 0.00004 2.09562
A38 2.09631 0.00001 0.00010 0.00004 0.00014 2.09645
A39 2.08974 0.00000 -0.00010 0.00000 -0.00010 2.08964
A40 2.09710 -0.00001 0.00000 -0.00004 -0.00004 2.09705
A41 2.08950 -0.00001 -0.00016 -0.00006 -0.00022 2.08927
A42 2.09675 0.00001 0.00008 0.00009 0.00017 2.09692
A43 2.09693 0.00000 0.00008 -0.00003 0.00005 2.09699
A44 3.70549 0.00036 -0.00096 0.00002 -0.00096 3.70453
A45 0.17805 0.00004 0.03645 0.01393 0.05038 0.22843
D1 -0.00363 -0.00033 0.00024 -0.00452 -0.00429 -0.00792
D2 -3.13010 -0.00032 -0.00064 -0.00288 -0.00352 -3.13361
D3 0.00112 -0.00002 -0.00047 0.00403 0.00356 0.00468
D4 3.10569 -0.00002 0.00375 -0.00660 -0.00285 3.10284
D5 3.12569 -0.00003 0.00049 0.00219 0.00269 3.12838
D6 -0.05293 -0.00003 0.00472 -0.00844 -0.00372 -0.05665
D7 -0.61131 -0.00008 -0.00487 -0.00763 -0.01250 -0.62381
D8 2.50492 -0.00005 -0.00380 -0.00728 -0.01108 2.49384
D9 2.54842 -0.00007 -0.00592 -0.00566 -0.01158 2.53684
D10 -0.61853 -0.00004 -0.00484 -0.00532 -0.01016 -0.62869
D11 -0.76684 0.00011 0.00491 0.01723 0.02214 -0.74471
D12 2.40237 0.00008 0.00605 0.01620 0.02225 2.42462
D13 2.32939 0.00012 0.01013 0.00424 0.01437 2.34376
D14 -0.78458 0.00010 0.01127 0.00320 0.01448 -0.77010
D15 3.11954 0.00001 0.00035 0.00030 0.00065 3.12019
D16 -0.02044 0.00002 0.00038 0.00063 0.00101 -0.01943
D17 0.00300 -0.00001 -0.00070 -0.00003 -0.00073 0.00227
D18 -3.13698 0.00000 -0.00068 0.00030 -0.00038 -3.13736
D19 -3.12219 -0.00001 -0.00045 -0.00011 -0.00055 -3.12274
D20 0.01070 0.00000 0.00111 -0.00009 0.00102 0.01172
D21 -0.00586 0.00002 0.00062 0.00024 0.00087 -0.00499
D22 3.12703 0.00003 0.00218 0.00025 0.00244 3.12947
D23 0.00296 0.00000 0.00014 -0.00011 0.00003 0.00299
D24 3.14012 0.00000 0.00029 -0.00015 0.00013 3.14025
D25 -3.14027 -0.00001 0.00012 -0.00045 -0.00033 -3.14060
D26 -0.00311 -0.00001 0.00026 -0.00049 -0.00023 -0.00334
D27 0.00277 -0.00001 0.00001 -0.00032 -0.00030 0.00247
D28 3.13874 -0.00001 0.00041 -0.00071 -0.00029 3.13844
D29 -3.13008 -0.00002 -0.00155 -0.00032 -0.00187 -3.13195
D30 0.00588 -0.00002 -0.00115 -0.00072 -0.00186 0.00402
D31 -0.00608 0.00001 0.00050 0.00004 0.00055 -0.00553
D32 3.13677 0.00001 -0.00005 0.00048 0.00044 3.13721
D33 3.13997 0.00001 0.00036 0.00008 0.00044 3.14041
D34 -0.00037 0.00000 -0.00019 0.00052 0.00033 -0.00004
D35 0.00321 0.00000 -0.00058 0.00017 -0.00041 0.00280
D36 -3.13964 0.00000 -0.00003 -0.00027 -0.00030 -3.13994
D37 -3.13273 0.00000 -0.00098 0.00057 -0.00042 -3.13314
D38 0.00761 0.00000 -0.00043 0.00013 -0.00031 0.00730
D39 -3.11649 -0.00001 0.00130 -0.00054 0.00077 -3.11572
D40 0.02239 -0.00001 0.00090 -0.00037 0.00053 0.02293
D41 -0.00217 0.00002 0.00017 0.00048 0.00065 -0.00152
D42 3.13671 0.00002 -0.00023 0.00064 0.00042 3.13713
D43 3.10933 0.00001 -0.00159 0.00061 -0.00098 3.10835
D44 -0.04758 0.00000 -0.00173 -0.00016 -0.00190 -0.04947
D45 -0.00510 -0.00002 -0.00047 -0.00041 -0.00089 -0.00599
D46 3.12118 -0.00002 -0.00062 -0.00118 -0.00180 3.11937
D47 0.00632 0.00000 0.00025 -0.00022 0.00004 0.00636
D48 3.14065 0.00000 -0.00012 0.00014 0.00002 3.14067
D49 -3.13253 -0.00001 0.00066 -0.00038 0.00027 -3.13226
D50 0.00179 0.00000 0.00028 -0.00003 0.00025 0.00205
D51 0.00824 0.00001 0.00036 0.00008 0.00044 0.00868
D52 3.14028 0.00000 0.00023 -0.00014 0.00009 3.14037
D53 -3.11789 0.00001 0.00050 0.00086 0.00136 -3.11652
D54 0.01415 0.00001 0.00038 0.00063 0.00101 0.01516
D55 -0.00320 -0.00001 -0.00038 -0.00012 -0.00050 -0.00369
D56 3.14054 0.00000 -0.00019 0.00005 -0.00014 3.14040
D57 -3.13749 -0.00001 0.00000 -0.00047 -0.00048 -3.13797
D58 0.00625 0.00000 0.00018 -0.00030 -0.00012 0.00613
D59 -0.00406 0.00001 0.00007 0.00019 0.00026 -0.00380
D60 3.13538 0.00000 -0.00011 0.00001 -0.00010 3.13529
D61 -3.13606 0.00001 0.00020 0.00042 0.00062 -3.13544
D62 0.00339 0.00000 0.00002 0.00024 0.00026 0.00364
Item Value Threshold Converged?
Maximum Force 0.000646 0.000450 NO
RMS Force 0.000133 0.000300 YES
Maximum Displacement 0.058748 0.001800 NO
RMS Displacement 0.016542 0.001200 NO
Predicted change in Energy=-9.944448D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.382478 2.379175 -0.134944
2 6 0 -0.813521 1.185899 -0.081605
3 6 0 0.619805 1.284683 -0.026693
4 8 0 -0.333310 3.303952 -0.105893
5 6 0 0.832000 2.632404 -0.046453
6 1 0 1.725367 3.236453 0.008448
7 6 0 -1.662336 -0.017391 -0.105284
8 6 0 -2.909003 -0.006249 0.538417
9 6 0 -1.249607 -1.169360 -0.790756
10 6 0 -3.727974 -1.133370 0.497878
11 1 0 -3.222568 0.889669 1.062919
12 6 0 -2.071624 -2.295277 -0.825302
13 1 0 -0.292034 -1.178319 -1.299014
14 6 0 -3.310667 -2.281291 -0.180660
15 1 0 -4.690403 -1.117191 0.999420
16 1 0 -1.745858 -3.181567 -1.360511
17 1 0 -3.948004 -3.159500 -0.207723
18 6 0 1.635663 0.227799 0.084772
19 6 0 1.456315 -0.849810 0.966878
20 6 0 2.817282 0.300932 -0.668224
21 6 0 2.438363 -1.831303 1.088923
22 1 0 0.547178 -0.910724 1.555348
23 6 0 3.802642 -0.678184 -0.537513
24 1 0 2.951394 1.121252 -1.367067
25 6 0 3.615087 -1.748138 0.339570
26 1 0 2.287865 -2.658790 1.775077
27 1 0 4.711331 -0.609458 -1.127274
28 1 0 4.378701 -2.513160 0.437296
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.323052 0.000000
3 C 2.284462 1.437774 0.000000
4 O 1.398860 2.171945 2.234311 0.000000
5 C 2.230665 2.191198 1.364466 1.346275 0.000000
6 H 3.227102 3.264787 2.243414 2.062955 1.079813
7 C 2.413034 1.472738 2.628639 3.577379 3.639586
8 C 2.911004 2.489315 3.799782 4.243438 4.615156
9 C 3.611073 2.498062 3.178180 4.617268 4.397782
10 C 4.270807 3.769462 5.002533 5.619441 5.938915
11 H 2.653193 2.683505 4.013368 3.942423 4.550533
12 C 4.775146 3.775513 4.549471 5.906831 5.772320
13 H 3.898704 2.709900 2.918327 4.638534 4.165810
14 C 5.043803 4.273986 5.309283 6.329707 6.428382
15 H 4.945071 4.637139 5.917788 6.304957 6.756496
16 H 5.705780 4.645387 5.227124 6.755096 6.494179
17 H 6.104436 5.359420 6.375611 7.406254 7.511364
18 C 3.712932 2.635172 1.470168 3.657311 2.538743
19 C 4.438367 3.224218 2.498599 4.648369 3.680003
20 C 4.716086 3.782858 2.491633 4.388687 3.124693
21 C 5.815910 4.587853 3.776390 5.956560 4.877926
22 H 4.171822 2.987799 2.707017 4.615027 3.898801
23 C 6.032824 4.999161 3.774153 5.757586 4.475024
24 H 4.677921 3.978841 2.694369 4.140534 2.918807
25 C 6.498888 5.329027 4.278303 6.427433 5.204204
26 H 6.519255 5.277072 4.645404 6.779594 5.782235
27 H 6.859385 5.902603 4.641082 6.465787 5.169822
28 H 7.579814 6.396206 5.363599 7.505790 6.268168
6 7 8 9 10
6 H 0.000000
7 C 4.698614 0.000000
8 C 5.680966 1.403087 0.000000
9 C 5.375909 1.402587 2.423452 0.000000
10 C 7.005271 2.424061 1.393829 2.793595 0.000000
11 H 5.576860 2.149833 1.084480 3.401219 2.160416
12 C 6.761089 2.423779 2.792952 1.394487 2.417504
13 H 5.026886 2.156495 3.405646 1.084137 3.877695
14 C 7.472811 2.801413 2.419550 2.420036 1.397241
15 H 7.816543 3.405748 2.149442 3.878985 1.085392
16 H 7.423910 3.405082 3.878334 2.149386 3.402573
17 H 8.552315 3.886852 3.402828 3.403223 2.156730
18 C 3.010958 3.312557 4.573243 3.323159 5.549057
19 C 4.205773 3.401240 4.466673 3.242438 5.213177
20 C 3.204286 4.526059 5.860092 4.326241 6.801278
21 C 5.230482 4.640274 5.676989 4.191955 6.233791
22 H 4.580405 2.904771 3.714487 2.966401 4.409619
23 C 4.465145 5.521725 6.830468 5.082382 7.615077
24 H 2.805220 4.916820 6.264693 4.819487 7.292139
25 C 5.341052 5.571766 6.755551 5.027711 7.370451
26 H 6.179909 5.110463 5.964288 4.616883 6.336280
27 H 4.999688 6.482179 7.823546 5.996626 8.610312
28 H 6.346821 6.558764 7.707493 5.915383 8.223482
11 12 13 14 15
11 H 0.000000
12 C 3.877362 0.000000
13 H 4.294570 2.153819 0.000000
14 C 3.407234 1.396776 3.402852 0.000000
15 H 2.487179 3.402278 4.963082 2.156709 0.000000
16 H 4.962726 1.085395 2.475962 2.156657 4.301310
17 H 4.305410 2.156174 4.299082 1.085441 2.485835
18 C 4.999725 4.575819 2.758269 5.552672 6.531821
19 C 4.992690 4.212794 2.880782 5.107846 6.152616
20 C 6.310567 5.537723 3.500561 6.667634 7.820322
21 C 6.280964 4.921333 3.685607 5.904716 7.165004
22 H 4.206530 3.800343 2.987183 4.446926 5.271048
23 C 7.373813 6.099575 4.194805 7.300442 8.642147
24 H 6.638996 6.098926 3.976492 7.224837 8.307102
25 C 7.364428 5.830521 4.274956 6.965699 8.355517
26 H 6.592693 5.089131 4.277582 5.942303 7.188490
27 H 8.366068 6.995832 5.038528 8.248852 9.652628
28 H 8.351643 6.576345 5.158715 7.717642 9.193115
16 17 18 19 20
16 H 0.000000
17 H 2.485730 0.000000
18 C 5.014709 6.537330 0.000000
19 C 4.594316 5.993414 1.404108 0.000000
20 C 5.781808 7.612867 1.403059 2.418677 0.000000
21 C 5.032956 6.650646 2.427458 1.393787 2.788829
22 H 4.349365 5.326545 2.154908 1.084682 3.400846
23 C 6.142484 8.144827 2.429782 2.792472 1.395237
24 H 6.370124 8.201866 2.153426 3.401125 1.085953
25 C 5.803855 7.713094 2.808447 2.420911 2.418849
26 H 5.135769 6.562642 3.408064 2.148736 3.874268
27 H 6.954527 9.073719 3.410248 3.877935 2.151037
28 H 6.417874 8.376624 3.893763 3.404046 3.402839
21 22 23 24 25
21 C 0.000000
22 H 2.154437 0.000000
23 C 2.415829 3.877136 0.000000
24 H 3.874619 4.295310 2.156560 0.000000
25 C 1.397543 3.404621 1.396157 3.403895 0.000000
26 H 1.085446 2.476692 3.400797 4.960046 2.156731
27 H 3.401590 4.962599 1.085476 2.479967 2.156380
28 H 2.157419 4.300977 2.156208 4.301381 1.085317
26 27 28
26 H 0.000000
27 H 4.300767 0.000000
28 H 2.486456 2.486484 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.235287 2.502416 -0.036900
2 6 0 -0.735244 1.277509 -0.031895
3 6 0 0.701653 1.292364 0.016071
4 8 0 -0.134801 3.364196 0.018582
5 6 0 0.990483 2.625605 0.044575
6 1 0 1.917216 3.175312 0.115183
7 6 0 -1.651611 0.126249 -0.093779
8 6 0 -2.892207 0.184359 0.559060
9 6 0 -1.309051 -1.020974 -0.824382
10 6 0 -3.774509 -0.891979 0.482923
11 1 0 -3.151257 1.076485 1.118613
12 6 0 -2.194294 -2.096161 -0.894463
13 1 0 -0.356236 -1.065492 -1.339663
14 6 0 -3.427111 -2.035684 -0.240635
15 1 0 -4.731794 -0.839730 0.991796
16 1 0 -1.922568 -2.978976 -1.464449
17 1 0 -4.113771 -2.874536 -0.295443
18 6 0 1.655964 0.175905 0.080910
19 6 0 1.419898 -0.921907 0.923882
20 6 0 2.835867 0.209658 -0.677552
21 6 0 2.344824 -1.961619 1.002329
22 1 0 0.511865 -0.952853 1.516379
23 6 0 3.764280 -0.828194 -0.590380
24 1 0 3.013016 1.046516 -1.346566
25 6 0 3.520433 -1.917714 0.247914
26 1 0 2.150839 -2.804220 1.658520
27 1 0 4.672308 -0.789381 -1.183876
28 1 0 4.239539 -2.728106 0.311671
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6769633 0.3912593 0.2669935
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1074.1018493556 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1074.0852019880 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB2PLYPD) = -706.662548516 A.U. after 11 cycles
Convg = 0.3316D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1852722766D+00 E2= -0.1039426192D+00
alpha-beta T2 = 0.9342477360D+00 E2= -0.5444042685D+00
beta-beta T2 = 0.1852722766D+00 E2= -0.1039426192D+00
E2(B2PLYPD) = -0.7522895068D+00 E(B2PLYPD) = -0.70741483802256D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.91D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.05D-04 Max=1.43D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=1.71D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=8.17D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.85D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-05 Max=1.07D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.04D-05 Max=5.16D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.60D-06 Max=1.90D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.45D-06 Max=1.06D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.26D-06 Max=6.44D-05
LinEq1: Iter= 10 NonCon= 1 RMS=9.12D-07 Max=3.97D-05
LinEq1: Iter= 11 NonCon= 1 RMS=5.07D-07 Max=1.47D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.79D-07 Max=3.50D-06
LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-07 Max=2.74D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-08 Max=1.27D-06
LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-08 Max=3.15D-07
LinEq1: Iter= 16 NonCon= 1 RMS=6.11D-09 Max=1.25D-07
LinEq1: Iter= 17 NonCon= 1 RMS=2.34D-09 Max=6.26D-08
LinEq1: Iter= 18 NonCon= 1 RMS=1.23D-09 Max=3.09D-08
LinEq1: Iter= 19 NonCon= 1 RMS=5.19D-10 Max=1.17D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.76D-09
LinEq1: Iter= 21 NonCon= 1 RMS=8.87D-11 Max=1.59D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.78D-11 Max=5.17D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000006550 0.000122730 0.000099823
2 6 -0.000037794 0.000046168 -0.000168314
3 6 0.000194398 -0.000441904 0.000328550
4 8 0.000221628 -0.000035515 -0.000099897
5 6 -0.000545436 0.000365123 0.000002772
6 1 0.000166866 0.000061235 -0.000071257
7 6 -0.000135331 -0.000066571 0.000062470
8 6 0.000144598 0.000029296 -0.000025167
9 6 0.000006355 -0.000089959 -0.000073639
10 6 -0.000050500 -0.000072396 -0.000021437
11 1 -0.000008233 0.000017597 -0.000012662
12 6 0.000076657 0.000030646 -0.000022218
13 1 -0.000021438 0.000011456 -0.000002524
14 6 -0.000029183 0.000067677 0.000044347
15 1 0.000002920 -0.000010160 0.000001320
16 1 -0.000015703 -0.000002968 0.000001310
17 1 -0.000002877 -0.000000591 0.000005744
18 6 0.000033959 -0.000049137 -0.000051681
19 6 -0.000067639 -0.000006525 -0.000007961
20 6 -0.000004517 -0.000021612 0.000014587
21 6 0.000030743 0.000021685 -0.000009513
22 1 0.000049841 -0.000007089 -0.000001414
23 6 0.000007500 0.000021277 -0.000007912
24 1 0.000014875 0.000004019 0.000006169
25 6 -0.000035712 0.000005515 -0.000001737
26 1 -0.000003516 0.000005024 0.000003892
27 1 -0.000000248 -0.000008011 0.000006102
28 1 0.000001237 0.000002991 0.000000248
-------------------------------------------------------------------
Cartesian Forces: Max 0.000545436 RMS 0.000110783
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000372236 RMS 0.000073510
Search for a local minimum.
Step number 19 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 14 13 15 16 17
18 19
DE= -8.81D-06 DEPred=-9.94D-06 R= 8.86D-01
SS= 1.41D+00 RLast= 6.77D-02 DXNew= 1.0235D+00 2.0323D-01
Trust test= 8.86D-01 RLast= 6.77D-02 DXMaxT set to 6.09D-01
Eigenvalues --- 0.00197 0.00494 0.00843 0.01375 0.01861
Eigenvalues --- 0.01970 0.02026 0.02053 0.02079 0.02090
Eigenvalues --- 0.02105 0.02123 0.02128 0.02132 0.02134
Eigenvalues --- 0.02141 0.02142 0.02146 0.02152 0.02156
Eigenvalues --- 0.02159 0.02175 0.02424 0.05869 0.15061
Eigenvalues --- 0.15975 0.15998 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16001 0.16001 0.16012 0.16022
Eigenvalues --- 0.19296 0.21976 0.21995 0.22015 0.22027
Eigenvalues --- 0.23416 0.23503 0.24680 0.24905 0.25363
Eigenvalues --- 0.29053 0.34295 0.35323 0.35351 0.35358
Eigenvalues --- 0.35358 0.35378 0.35388 0.35399 0.35408
Eigenvalues --- 0.35458 0.36103 0.38860 0.40298 0.41462
Eigenvalues --- 0.41563 0.41767 0.41993 0.42852 0.45239
Eigenvalues --- 0.45371 0.45555 0.45673 0.46186 0.46334
Eigenvalues --- 0.46847 0.46916 0.54018 0.65426 0.82817
Eigenvalues --- 0.89461 1.10903 3.333451000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15
RFO step: Lambda=-1.04158091D-06.
DIIS coeffs: 0.76622 0.49291 -0.16586 -0.04558 -0.04769
Iteration 1 RMS(Cart)= 0.00324414 RMS(Int)= 0.00000557
Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000319
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.50021 0.00009 0.00008 0.00019 0.00028 2.50048
R2 2.64346 -0.00003 0.00010 0.00007 0.00017 2.64363
R3 2.71700 0.00019 0.00005 -0.00029 -0.00024 2.71676
R4 2.78307 0.00009 -0.00018 0.00035 0.00017 2.78324
R5 2.57847 0.00029 -0.00006 0.00073 0.00066 2.57913
R6 2.77822 0.00003 0.00004 -0.00009 -0.00006 2.77816
R7 3.89842 -0.00024 -0.00008 0.00072 0.00063 3.89905
R8 2.04055 0.00036 -0.00034 0.00093 0.00060 2.04115
R9 2.65145 -0.00010 0.00004 -0.00018 -0.00014 2.65131
R10 2.65051 0.00007 -0.00008 0.00015 0.00006 2.65057
R11 2.63395 0.00005 -0.00008 0.00018 0.00010 2.63405
R12 2.04937 0.00001 0.00000 0.00002 0.00002 2.04939
R13 2.63520 -0.00005 -0.00005 0.00001 -0.00004 2.63516
R14 2.04872 -0.00002 -0.00001 0.00002 0.00002 2.04874
R15 2.64040 -0.00005 0.00002 -0.00009 -0.00007 2.64033
R16 2.05109 0.00000 -0.00001 0.00002 0.00000 2.05110
R17 2.63952 0.00004 -0.00003 0.00011 0.00008 2.63961
R18 2.05110 0.00000 -0.00001 0.00000 0.00000 2.05110
R19 2.05119 0.00000 -0.00002 0.00004 0.00002 2.05120
R20 2.65338 -0.00001 0.00002 -0.00001 0.00001 2.65339
R21 2.65140 0.00000 -0.00002 0.00009 0.00007 2.65147
R22 2.63388 -0.00001 -0.00005 0.00011 0.00007 2.63394
R23 2.04975 -0.00004 -0.00002 -0.00006 -0.00007 2.04968
R24 2.63662 -0.00003 -0.00006 0.00004 -0.00001 2.63660
R25 2.05215 0.00000 -0.00003 0.00006 0.00003 2.05218
R26 2.64097 -0.00002 -0.00004 0.00002 -0.00002 2.64095
R27 2.05119 0.00000 -0.00002 0.00003 0.00002 2.05121
R28 2.63835 -0.00002 -0.00004 0.00006 0.00002 2.63837
R29 2.05125 0.00000 -0.00001 0.00002 0.00001 2.05126
R30 2.05095 0.00000 -0.00006 0.00011 0.00005 2.05100
A1 1.84718 -0.00001 -0.00024 -0.00013 -0.00035 1.84683
A2 1.94795 -0.00005 0.00007 0.00023 0.00032 1.94827
A3 2.08105 0.00003 -0.00040 -0.00003 -0.00043 2.08062
A4 2.25405 0.00002 0.00035 -0.00021 0.00013 2.25417
A5 1.79501 -0.00037 -0.00009 -0.00033 -0.00041 1.79460
A6 2.26835 0.00022 0.00031 0.00072 0.00102 2.26937
A7 2.21894 0.00016 -0.00012 -0.00028 -0.00041 2.21853
A8 2.09236 -0.00004 -0.00012 0.00008 -0.00004 2.09232
A9 2.10518 0.00002 0.00014 -0.00020 -0.00006 2.10512
A10 2.08540 0.00002 -0.00002 0.00012 0.00010 2.08550
A11 2.09705 0.00001 0.00002 -0.00004 -0.00002 2.09703
A12 2.07756 -0.00001 0.00000 -0.00002 -0.00001 2.07754
A13 2.10857 0.00000 -0.00002 0.00005 0.00003 2.10861
A14 2.09645 -0.00002 0.00000 -0.00006 -0.00006 2.09640
A15 2.08957 0.00000 0.00006 -0.00012 -0.00006 2.08951
A16 2.09714 0.00002 -0.00006 0.00018 0.00012 2.09726
A17 2.09786 -0.00002 0.00000 -0.00006 -0.00006 2.09779
A18 2.08922 0.00002 -0.00005 0.00013 0.00008 2.08930
A19 2.09610 0.00000 0.00005 -0.00007 -0.00002 2.09608
A20 2.09831 -0.00001 0.00004 -0.00008 -0.00005 2.09827
A21 2.08816 0.00002 -0.00007 0.00016 0.00008 2.08824
A22 2.09670 -0.00001 0.00004 -0.00008 -0.00004 2.09666
A23 2.09127 0.00002 -0.00004 0.00012 0.00009 2.09135
A24 2.09607 -0.00002 0.00003 -0.00010 -0.00007 2.09600
A25 2.09584 -0.00001 0.00000 -0.00002 -0.00002 2.09583
A26 2.10725 0.00004 0.00006 0.00014 0.00020 2.10745
A27 2.09875 -0.00004 0.00000 -0.00018 -0.00017 2.09857
A28 2.07686 0.00000 -0.00008 0.00005 -0.00003 2.07683
A29 2.10071 -0.00002 0.00004 -0.00009 -0.00006 2.10065
A30 2.08402 0.00003 -0.00001 0.00015 0.00014 2.08417
A31 2.09845 -0.00001 -0.00003 -0.00006 -0.00009 2.09836
A32 2.10356 0.00001 0.00004 0.00002 0.00007 2.10362
A33 2.08145 0.00000 0.00001 0.00002 0.00002 2.08148
A34 2.09806 -0.00002 -0.00005 -0.00004 -0.00009 2.09797
A35 2.09949 0.00001 0.00000 0.00007 0.00007 2.09956
A36 2.08805 -0.00001 0.00000 -0.00007 -0.00006 2.08799
A37 2.09562 0.00000 -0.00001 0.00000 -0.00001 2.09561
A38 2.09645 -0.00002 0.00001 -0.00005 -0.00004 2.09641
A39 2.08964 0.00002 -0.00002 0.00007 0.00005 2.08969
A40 2.09705 0.00000 0.00001 -0.00002 -0.00001 2.09704
A41 2.08927 0.00001 -0.00002 0.00001 -0.00001 2.08926
A42 2.09692 0.00000 -0.00001 0.00003 0.00003 2.09695
A43 2.09699 -0.00001 0.00003 -0.00004 -0.00001 2.09697
A44 3.70453 -0.00032 -0.00036 -0.00021 -0.00058 3.70395
A45 0.22843 -0.00003 0.00074 -0.01173 -0.01099 0.21744
D1 -0.00792 0.00015 0.00145 0.00035 0.00180 -0.00613
D2 -3.13361 0.00014 0.00043 0.00072 0.00115 -3.13246
D3 0.00468 -0.00003 -0.00119 -0.00079 -0.00198 0.00269
D4 3.10284 0.00004 0.00132 0.00186 0.00318 3.10601
D5 3.12838 -0.00002 -0.00006 -0.00120 -0.00126 3.12712
D6 -0.05665 0.00005 0.00245 0.00144 0.00390 -0.05275
D7 -0.62381 -0.00003 0.00124 -0.00327 -0.00203 -0.62584
D8 2.49384 -0.00003 0.00125 -0.00342 -0.00217 2.49167
D9 2.53684 -0.00004 0.00002 -0.00283 -0.00281 2.53404
D10 -0.62869 -0.00005 0.00003 -0.00298 -0.00294 -0.63163
D11 -0.74471 -0.00003 -0.00261 0.00317 0.00056 -0.74414
D12 2.42462 -0.00002 -0.00207 0.00283 0.00076 2.42538
D13 2.34376 0.00004 0.00046 0.00642 0.00688 2.35064
D14 -0.77010 0.00005 0.00100 0.00608 0.00707 -0.76302
D15 3.12019 0.00000 -0.00012 0.00012 0.00000 3.12019
D16 -0.01943 0.00000 -0.00018 0.00037 0.00020 -0.01924
D17 0.00227 0.00001 -0.00013 0.00026 0.00013 0.00240
D18 -3.13736 0.00001 -0.00018 0.00052 0.00033 -3.13703
D19 -3.12274 0.00000 0.00005 -0.00003 0.00003 -3.12271
D20 0.01172 0.00000 0.00026 -0.00028 -0.00001 0.01170
D21 -0.00499 -0.00001 0.00006 -0.00017 -0.00011 -0.00510
D22 3.12947 -0.00001 0.00027 -0.00042 -0.00015 3.12931
D23 0.00299 0.00000 0.00006 -0.00010 -0.00004 0.00295
D24 3.14025 0.00000 0.00011 -0.00021 -0.00010 3.14016
D25 -3.14060 -0.00001 0.00012 -0.00036 -0.00025 -3.14085
D26 -0.00334 -0.00001 0.00017 -0.00047 -0.00030 -0.00364
D27 0.00247 0.00000 0.00008 -0.00008 0.00000 0.00247
D28 3.13844 0.00000 0.00024 -0.00032 -0.00008 3.13836
D29 -3.13195 0.00001 -0.00013 0.00017 0.00004 -3.13192
D30 0.00402 0.00000 0.00003 -0.00007 -0.00004 0.00398
D31 -0.00553 -0.00001 0.00008 -0.00015 -0.00008 -0.00561
D32 3.13721 0.00000 -0.00014 0.00011 -0.00003 3.13717
D33 3.14041 0.00000 0.00002 -0.00004 -0.00002 3.14039
D34 -0.00004 0.00000 -0.00019 0.00022 0.00003 -0.00001
D35 0.00280 0.00001 -0.00015 0.00024 0.00010 0.00290
D36 -3.13994 0.00000 0.00007 -0.00002 0.00005 -3.13989
D37 -3.13314 0.00001 -0.00031 0.00048 0.00017 -3.13297
D38 0.00730 0.00000 -0.00009 0.00022 0.00013 0.00743
D39 -3.11572 0.00000 0.00043 -0.00006 0.00037 -3.11535
D40 0.02293 -0.00001 0.00031 -0.00039 -0.00008 0.02284
D41 -0.00152 0.00000 -0.00010 0.00028 0.00018 -0.00134
D42 3.13713 -0.00001 -0.00022 -0.00005 -0.00027 3.13685
D43 3.10835 0.00000 -0.00052 0.00017 -0.00034 3.10801
D44 -0.04947 0.00001 -0.00036 0.00014 -0.00022 -0.04970
D45 -0.00599 0.00000 0.00001 -0.00017 -0.00015 -0.00614
D46 3.11937 0.00001 0.00017 -0.00021 -0.00004 3.11934
D47 0.00636 -0.00001 0.00013 -0.00030 -0.00017 0.00619
D48 3.14067 0.00000 -0.00005 -0.00013 -0.00018 3.14049
D49 -3.13226 0.00001 0.00025 0.00003 0.00028 -3.13198
D50 0.00205 0.00001 0.00007 0.00020 0.00027 0.00232
D51 0.00868 0.00000 0.00005 0.00007 0.00012 0.00881
D52 3.14037 0.00000 0.00008 0.00000 0.00008 3.14045
D53 -3.11652 -0.00001 -0.00010 0.00011 0.00000 -3.11652
D54 0.01516 -0.00001 -0.00008 0.00004 -0.00004 0.01512
D55 -0.00369 0.00001 -0.00006 0.00020 0.00013 -0.00356
D56 3.14040 0.00000 -0.00005 0.00007 0.00002 3.14042
D57 -3.13797 0.00001 0.00012 0.00003 0.00015 -3.13782
D58 0.00613 0.00000 0.00013 -0.00010 0.00004 0.00616
D59 -0.00380 0.00000 -0.00003 -0.00008 -0.00011 -0.00391
D60 3.13529 0.00000 -0.00004 0.00005 0.00000 3.13529
D61 -3.13544 -0.00001 -0.00006 -0.00001 -0.00007 -3.13551
D62 0.00364 0.00000 -0.00007 0.00011 0.00004 0.00369
Item Value Threshold Converged?
Maximum Force 0.000372 0.000450 YES
RMS Force 0.000074 0.000300 YES
Maximum Displacement 0.010669 0.001800 NO
RMS Displacement 0.003244 0.001200 NO
Predicted change in Energy=-1.754328D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.382446 2.378635 -0.137967
2 6 0 -0.813618 1.185241 -0.082294
3 6 0 0.619528 1.283502 -0.025077
4 8 0 -0.332740 3.302989 -0.110603
5 6 0 0.831914 2.631486 -0.048673
6 1 0 1.726200 3.234884 0.004664
7 6 0 -1.663115 -0.017693 -0.105225
8 6 0 -2.909345 -0.005713 0.539144
9 6 0 -1.251344 -1.169963 -0.790833
10 6 0 -3.728966 -1.132451 0.499326
11 1 0 -3.222196 0.890586 1.063444
12 6 0 -2.073953 -2.295443 -0.824692
13 1 0 -0.294089 -1.179355 -1.299700
14 6 0 -3.312603 -2.280666 -0.179217
15 1 0 -4.691084 -1.115757 1.001454
16 1 0 -1.749099 -3.181992 -1.360024
17 1 0 -3.950418 -3.158558 -0.205689
18 6 0 1.635983 0.227165 0.085718
19 6 0 1.456122 -0.852786 0.964863
20 6 0 2.818964 0.303330 -0.664902
21 6 0 2.439129 -1.833428 1.086445
22 1 0 0.546155 -0.916075 1.551723
23 6 0 3.805205 -0.674950 -0.534647
24 1 0 2.953553 1.125464 -1.361542
25 6 0 3.617155 -1.747223 0.339508
26 1 0 2.288288 -2.662659 1.770430
27 1 0 4.714955 -0.603812 -1.122491
28 1 0 4.381473 -2.511622 0.436887
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.323199 0.000000
3 C 2.284723 1.437649 0.000000
4 O 1.398950 2.171843 2.234380 0.000000
5 C 2.230537 2.191011 1.364818 1.345796 0.000000
6 H 3.227567 3.264855 2.243547 2.063288 1.080131
7 C 2.412930 1.472827 2.628686 3.577269 3.639576
8 C 2.911187 2.489302 3.799126 4.243650 4.614906
9 C 3.610536 2.498123 3.178999 4.616692 4.397929
10 C 4.270834 3.769513 5.002122 5.619563 5.938784
11 H 2.653744 2.683428 4.012244 3.942972 4.550093
12 C 4.774597 3.775548 4.550063 5.906284 5.772426
13 H 3.897876 2.709852 2.919764 4.637548 4.165989
14 C 5.043441 4.273971 5.309303 6.329415 6.428320
15 H 4.945316 4.637224 5.917162 6.305327 6.756338
16 H 5.705123 4.645475 5.228108 6.754413 6.494444
17 H 6.104062 5.359415 6.375651 7.405959 7.511322
18 C 3.713458 2.635656 1.470137 3.657198 2.538769
19 C 4.440246 3.225184 2.498719 4.650497 3.681990
20 C 4.715548 3.783232 2.491512 4.386164 3.122246
21 C 5.817654 4.588973 3.776464 5.958100 4.879252
22 H 4.174885 2.989067 2.707364 4.619121 3.902322
23 C 6.032698 4.999845 3.774086 5.755553 4.473159
24 H 4.676373 3.978898 2.694214 4.135962 2.914290
25 C 6.499746 5.330011 4.278316 6.427201 5.203975
26 H 6.521573 5.278327 4.645513 6.782110 5.784301
27 H 6.858759 5.903205 4.640990 6.462679 5.167035
28 H 7.580754 6.397289 5.363637 7.505547 6.267910
6 7 8 9 10
6 H 0.000000
7 C 4.698807 0.000000
8 C 5.681145 1.403012 0.000000
9 C 5.375990 1.402620 2.423486 0.000000
10 C 7.005508 2.424027 1.393881 2.793659 0.000000
11 H 5.577040 2.149765 1.084490 3.401245 2.160492
12 C 6.761178 2.423751 2.792990 1.394467 2.417570
13 H 5.026773 2.156493 3.405634 1.084145 3.877767
14 C 7.472927 2.801309 2.419519 2.420026 1.397203
15 H 7.816854 3.405742 2.149541 3.879052 1.085395
16 H 7.424041 3.405100 3.878370 2.149418 3.402598
17 H 8.552447 3.886757 3.402799 3.403220 2.156664
18 C 3.010164 3.313677 4.573820 3.325201 5.549982
19 C 4.207609 3.401780 4.467222 3.242444 5.213452
20 C 3.199447 4.528280 5.861634 4.330572 6.803843
21 C 5.231282 4.641699 5.678578 4.193321 6.235501
22 H 4.584360 2.904038 3.714102 2.963618 4.408062
23 C 4.460932 5.524392 6.832721 5.087175 7.618539
24 H 2.796886 4.919224 6.266238 4.824506 7.295004
25 C 5.339403 5.574075 6.757804 5.031221 7.373533
26 H 6.181819 5.111508 5.965804 4.617055 6.337554
27 H 4.993868 6.485225 7.826155 6.002270 8.614496
28 H 6.345047 6.561296 7.710127 5.919119 8.227103
11 12 13 14 15
11 H 0.000000
12 C 3.877409 0.000000
13 H 4.294522 2.153881 0.000000
14 C 3.407231 1.396821 3.402909 0.000000
15 H 2.487346 3.402329 4.963156 2.156666 0.000000
16 H 4.962772 1.085394 2.476136 2.156673 4.301300
17 H 4.305413 2.156212 4.299168 1.085451 2.485723
18 C 4.999798 4.577775 2.760952 5.554089 6.532518
19 C 4.993569 4.212505 2.880647 5.107690 6.152937
20 C 6.310916 5.542544 3.506055 6.671509 7.822491
21 C 6.282625 4.922785 3.686730 5.906296 7.166743
22 H 4.207482 3.796706 2.984282 4.443903 5.269852
23 C 7.374900 6.105295 4.200469 7.305329 8.645278
24 H 6.638946 6.104641 3.982863 7.229407 8.309471
25 C 7.366061 5.834777 4.278704 6.969590 8.358455
26 H 6.594757 5.089072 4.277214 5.942812 7.189983
27 H 8.367192 7.002826 5.045114 8.254895 9.656438
28 H 8.353644 6.581098 5.162514 7.722158 9.196655
16 17 18 19 20
16 H 0.000000
17 H 2.485727 0.000000
18 C 5.017101 6.538800 0.000000
19 C 4.593881 5.993117 1.404115 0.000000
20 C 5.787734 7.617091 1.403095 2.418693 0.000000
21 C 5.034391 6.652209 2.427456 1.393823 2.788768
22 H 4.345209 5.323194 2.154969 1.084644 3.400887
23 C 6.149537 8.150227 2.429853 2.792551 1.395230
24 H 6.377235 8.206928 2.153485 3.401167 1.085968
25 C 5.808930 7.717336 2.808498 2.420981 2.418826
26 H 5.135167 6.562957 3.408055 2.148738 3.874216
27 H 6.963292 9.080525 3.410332 3.878018 2.151064
28 H 6.423566 8.381637 3.893840 3.404140 3.402841
21 22 23 24 25
21 C 0.000000
22 H 2.154384 0.000000
23 C 2.415818 3.877175 0.000000
24 H 3.874573 4.295412 2.156514 0.000000
25 C 1.397531 3.404603 1.396166 3.403861 0.000000
26 H 1.085455 2.476574 3.400795 4.960011 2.156722
27 H 3.401579 4.962643 1.085480 2.479934 2.156385
28 H 2.157446 4.300965 2.156230 4.301359 1.085343
26 27 28
26 H 0.000000
27 H 4.300763 0.000000
28 H 2.486478 2.486485 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.234574 2.502483 -0.037540
2 6 0 -0.734997 1.277233 -0.031275
3 6 0 0.701709 1.291047 0.018924
4 8 0 -0.133342 3.363519 0.016924
5 6 0 0.991099 2.624581 0.044730
6 1 0 1.918859 3.173326 0.114172
7 6 0 -1.652343 0.126648 -0.093335
8 6 0 -2.892406 0.185332 0.560303
9 6 0 -1.311109 -1.020286 -0.825074
10 6 0 -3.775636 -0.890303 0.484027
11 1 0 -3.150449 1.077398 1.120438
12 6 0 -2.197219 -2.094722 -0.895327
13 1 0 -0.358676 -1.065020 -1.341058
14 6 0 -3.429547 -2.033725 -0.240533
15 1 0 -4.732540 -0.837749 0.993590
16 1 0 -1.926691 -2.977327 -1.466206
17 1 0 -4.116900 -2.872019 -0.295422
18 6 0 1.656336 0.174803 0.082114
19 6 0 1.419340 -0.925857 0.921114
20 6 0 2.837761 0.211733 -0.673892
21 6 0 2.344981 -1.965082 0.998194
22 1 0 0.510349 -0.959315 1.511933
23 6 0 3.766814 -0.825651 -0.588081
24 1 0 3.015706 1.050810 -1.339934
25 6 0 3.522057 -1.917993 0.246284
26 1 0 2.150338 -2.809826 1.651442
27 1 0 4.676033 -0.784312 -1.179585
28 1 0 4.241677 -2.728045 0.308987
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6773466 0.3909830 0.2668540
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1074.0348423805 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1074.0181957153 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB2PLYPD) = -706.662545530 A.U. after 9 cycles
Convg = 0.5137D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1852778561D+00 E2= -0.1039434806D+00
alpha-beta T2 = 0.9342697101D+00 E2= -0.5444068884D+00
beta-beta T2 = 0.1852778561D+00 E2= -0.1039434806D+00
E2(B2PLYPD) = -0.7522938496D+00 E(B2PLYPD) = -0.70741483937933D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.91D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.05D-04 Max=1.42D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=1.71D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=8.18D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.85D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-05 Max=1.08D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.04D-05 Max=5.15D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.59D-06 Max=1.88D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=1.06D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.26D-06 Max=6.40D-05
LinEq1: Iter= 10 NonCon= 1 RMS=9.09D-07 Max=3.96D-05
LinEq1: Iter= 11 NonCon= 1 RMS=5.07D-07 Max=1.47D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.79D-07 Max=3.50D-06
LinEq1: Iter= 13 NonCon= 1 RMS=1.05D-07 Max=2.73D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.76D-08 Max=1.27D-06
LinEq1: Iter= 15 NonCon= 1 RMS=1.47D-08 Max=3.16D-07
LinEq1: Iter= 16 NonCon= 1 RMS=6.12D-09 Max=1.25D-07
LinEq1: Iter= 17 NonCon= 1 RMS=2.34D-09 Max=6.20D-08
LinEq1: Iter= 18 NonCon= 1 RMS=1.23D-09 Max=3.08D-08
LinEq1: Iter= 19 NonCon= 1 RMS=5.20D-10 Max=1.17D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.77D-09
LinEq1: Iter= 21 NonCon= 1 RMS=8.89D-11 Max=1.60D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.78D-11 Max=5.21D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 0.000163923 0.000003087 -0.000021763
2 6 -0.000200284 -0.000000516 0.000001963
3 6 0.000263435 -0.000097526 -0.000065344
4 8 0.000008370 0.000178254 -0.000015325
5 6 -0.000119197 0.000037373 0.000099193
6 1 -0.000064761 0.000005145 -0.000055532
7 6 -0.000069978 -0.000057076 0.000070479
8 6 0.000085214 0.000011649 -0.000019365
9 6 0.000003641 -0.000060980 -0.000053026
10 6 -0.000028165 -0.000044014 -0.000014107
11 1 -0.000006075 0.000005844 -0.000005731
12 6 0.000047452 0.000031297 -0.000012443
13 1 -0.000017894 0.000005355 0.000002912
14 6 -0.000020123 0.000038772 0.000027772
15 1 0.000005073 -0.000003540 -0.000001411
16 1 -0.000010852 -0.000003042 0.000002880
17 1 0.000003645 0.000002082 0.000001746
18 6 -0.000043945 -0.000065139 0.000048569
19 6 0.000002728 -0.000005799 -0.000002999
20 6 0.000017035 -0.000017676 0.000008749
21 6 0.000005998 0.000013135 -0.000009264
22 1 0.000025052 -0.000004034 0.000000562
23 6 -0.000015589 0.000022717 -0.000005137
24 1 0.000008038 -0.000008378 0.000008705
25 6 -0.000020898 -0.000002427 0.000005824
26 1 -0.000002246 0.000005998 -0.000002418
27 1 -0.000006635 -0.000004827 0.000003782
28 1 -0.000012963 0.000014265 0.000000731
-------------------------------------------------------------------
Cartesian Forces: Max 0.000263435 RMS 0.000056140
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000399031 RMS 0.000047034
Search for a local minimum.
Step number 20 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 14 13 15 16 17
18 19 20
DE= -1.36D-06 DEPred=-1.75D-06 R= 7.73D-01
SS= 1.41D+00 RLast= 1.69D-02 DXNew= 1.0235D+00 5.0623D-02
Trust test= 7.73D-01 RLast= 1.69D-02 DXMaxT set to 6.09D-01
Eigenvalues --- 0.00196 0.00491 0.00802 0.01529 0.01856
Eigenvalues --- 0.02004 0.02038 0.02061 0.02086 0.02094
Eigenvalues --- 0.02107 0.02123 0.02128 0.02132 0.02135
Eigenvalues --- 0.02141 0.02142 0.02146 0.02155 0.02156
Eigenvalues --- 0.02160 0.02317 0.02489 0.05985 0.15801
Eigenvalues --- 0.15973 0.15998 0.15998 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16001 0.16011 0.16081
Eigenvalues --- 0.19819 0.21965 0.21995 0.21998 0.22021
Eigenvalues --- 0.23417 0.23471 0.24568 0.24952 0.25372
Eigenvalues --- 0.30325 0.34262 0.35324 0.35351 0.35358
Eigenvalues --- 0.35358 0.35385 0.35388 0.35405 0.35436
Eigenvalues --- 0.35454 0.36049 0.38877 0.40356 0.41330
Eigenvalues --- 0.41555 0.41743 0.41975 0.42549 0.45110
Eigenvalues --- 0.45314 0.45552 0.45656 0.46101 0.46249
Eigenvalues --- 0.46843 0.46985 0.53896 0.65217 0.81129
Eigenvalues --- 0.89451 1.07375 3.472691000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16
RFO step: Lambda=-3.29701682D-07.
DIIS coeffs: 0.99153 0.02539 -0.05958 0.04323 -0.00058
Iteration 1 RMS(Cart)= 0.00194049 RMS(Int)= 0.00000118
Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000041
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.50048 0.00011 0.00005 -0.00014 -0.00010 2.50039
R2 2.64363 0.00010 0.00005 -0.00021 -0.00017 2.64347
R3 2.71676 0.00004 -0.00001 0.00045 0.00044 2.71720
R4 2.78324 0.00007 0.00001 0.00011 0.00012 2.78336
R5 2.57913 0.00004 0.00002 0.00009 0.00012 2.57925
R6 2.77816 0.00001 -0.00001 0.00001 0.00000 2.77816
R7 3.89905 -0.00003 -0.00001 -0.00025 -0.00026 3.89879
R8 2.04115 -0.00003 0.00003 -0.00005 -0.00002 2.04113
R9 2.65131 -0.00006 0.00000 -0.00017 -0.00017 2.65114
R10 2.65057 0.00004 0.00001 0.00006 0.00007 2.65064
R11 2.63405 0.00003 0.00000 0.00008 0.00008 2.63413
R12 2.04939 0.00000 0.00000 0.00002 0.00002 2.04941
R13 2.63516 -0.00004 0.00000 -0.00009 -0.00009 2.63507
R14 2.04874 -0.00002 0.00000 -0.00001 -0.00002 2.04872
R15 2.64033 -0.00004 0.00000 -0.00009 -0.00009 2.64024
R16 2.05110 -0.00001 0.00000 -0.00001 -0.00001 2.05109
R17 2.63961 0.00002 0.00000 0.00006 0.00006 2.63967
R18 2.05110 0.00000 0.00000 -0.00001 -0.00001 2.05109
R19 2.05120 0.00000 0.00000 -0.00001 -0.00001 2.05120
R20 2.65339 -0.00001 0.00000 -0.00003 -0.00003 2.65337
R21 2.65147 -0.00001 0.00000 0.00001 0.00001 2.65148
R22 2.63394 -0.00003 0.00000 -0.00002 -0.00003 2.63392
R23 2.04968 -0.00002 0.00000 -0.00006 -0.00006 2.04962
R24 2.63660 -0.00004 0.00000 -0.00009 -0.00009 2.63652
R25 2.05218 -0.00001 0.00000 -0.00002 -0.00002 2.05216
R26 2.64095 -0.00003 0.00000 -0.00007 -0.00007 2.64088
R27 2.05121 -0.00001 0.00000 -0.00001 -0.00001 2.05120
R28 2.63837 -0.00001 0.00000 -0.00002 -0.00002 2.63835
R29 2.05126 -0.00001 0.00000 -0.00002 -0.00002 2.05124
R30 2.05100 -0.00002 0.00000 -0.00004 -0.00004 2.05096
A1 1.84683 0.00040 0.00000 0.00027 0.00027 1.84710
A2 1.94827 -0.00004 0.00000 -0.00008 -0.00008 1.94819
A3 2.08062 0.00007 -0.00001 0.00036 0.00035 2.08097
A4 2.25417 -0.00003 0.00001 -0.00028 -0.00027 2.25391
A5 1.79460 -0.00021 -0.00003 -0.00025 -0.00028 1.79433
A6 2.26937 0.00002 0.00002 -0.00029 -0.00027 2.26909
A7 2.21853 0.00018 -0.00001 0.00054 0.00054 2.21906
A8 2.09232 0.00000 -0.00001 0.00004 0.00003 2.09235
A9 2.10512 0.00000 0.00001 -0.00015 -0.00014 2.10498
A10 2.08550 0.00001 -0.00001 0.00012 0.00011 2.08561
A11 2.09703 0.00000 0.00001 -0.00003 -0.00002 2.09701
A12 2.07754 0.00000 0.00000 0.00002 0.00002 2.07756
A13 2.10861 0.00000 0.00000 0.00001 0.00000 2.10861
A14 2.09640 -0.00001 0.00000 -0.00007 -0.00007 2.09632
A15 2.08951 0.00000 0.00001 -0.00005 -0.00004 2.08947
A16 2.09726 0.00001 -0.00001 0.00013 0.00012 2.09737
A17 2.09779 -0.00001 0.00000 -0.00007 -0.00007 2.09773
A18 2.08930 0.00001 0.00000 0.00007 0.00007 2.08937
A19 2.09608 0.00000 0.00000 0.00000 0.00000 2.09608
A20 2.09827 0.00000 0.00000 -0.00003 -0.00003 2.09824
A21 2.08824 0.00001 0.00000 0.00009 0.00009 2.08833
A22 2.09666 -0.00001 0.00000 -0.00006 -0.00006 2.09660
A23 2.09135 0.00001 0.00000 0.00009 0.00008 2.09144
A24 2.09600 0.00000 0.00000 -0.00004 -0.00004 2.09596
A25 2.09583 -0.00001 0.00000 -0.00004 -0.00004 2.09578
A26 2.10745 0.00003 -0.00001 0.00015 0.00014 2.10759
A27 2.09857 -0.00002 0.00001 -0.00013 -0.00012 2.09845
A28 2.07683 0.00000 0.00001 -0.00002 -0.00001 2.07681
A29 2.10065 0.00000 0.00000 -0.00002 -0.00002 2.10063
A30 2.08417 0.00001 0.00000 0.00009 0.00010 2.08426
A31 2.09836 -0.00001 0.00000 -0.00008 -0.00008 2.09829
A32 2.10362 0.00000 0.00000 0.00003 0.00003 2.10365
A33 2.08148 0.00000 0.00000 0.00003 0.00003 2.08151
A34 2.09797 -0.00001 0.00000 -0.00006 -0.00006 2.09792
A35 2.09956 0.00000 0.00000 0.00002 0.00002 2.09958
A36 2.08799 0.00000 0.00000 -0.00002 -0.00002 2.08797
A37 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561
A38 2.09641 -0.00001 0.00000 -0.00003 -0.00003 2.09638
A39 2.08969 0.00000 0.00000 0.00003 0.00003 2.08973
A40 2.09704 0.00000 0.00000 -0.00001 -0.00001 2.09703
A41 2.08926 0.00001 0.00000 0.00002 0.00002 2.08928
A42 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695
A43 2.09697 -0.00001 0.00000 -0.00002 -0.00002 2.09695
A44 3.70395 0.00007 -0.00005 0.00038 0.00033 3.70429
A45 0.21744 -0.00001 -0.00130 0.00015 -0.00115 0.21629
D1 -0.00613 0.00001 -0.00001 -0.00010 -0.00012 -0.00624
D2 -3.13246 0.00002 -0.00009 -0.00001 -0.00010 -3.13256
D3 0.00269 0.00003 0.00008 0.00017 0.00024 0.00294
D4 3.10601 0.00000 -0.00049 0.00031 -0.00018 3.10584
D5 3.12712 0.00002 0.00016 0.00006 0.00023 3.12735
D6 -0.05275 -0.00001 -0.00040 0.00021 -0.00019 -0.05294
D7 -0.62584 -0.00003 0.00022 -0.00264 -0.00243 -0.62827
D8 2.49167 -0.00003 0.00015 -0.00270 -0.00256 2.48912
D9 2.53404 -0.00002 0.00012 -0.00253 -0.00241 2.53163
D10 -0.63163 -0.00002 0.00005 -0.00259 -0.00254 -0.63417
D11 -0.74414 0.00002 0.00044 0.00027 0.00071 -0.74344
D12 2.42538 0.00002 0.00042 0.00009 0.00052 2.42589
D13 2.35064 -0.00002 -0.00025 0.00043 0.00018 2.35082
D14 -0.76302 -0.00002 -0.00027 0.00025 -0.00002 -0.76304
D15 3.12019 0.00000 -0.00005 0.00011 0.00006 3.12024
D16 -0.01924 0.00000 -0.00005 0.00024 0.00019 -0.01905
D17 0.00240 0.00001 0.00001 0.00017 0.00019 0.00259
D18 -3.13703 0.00001 0.00002 0.00030 0.00032 -3.13670
D19 -3.12271 0.00000 0.00006 -0.00010 -0.00004 -3.12275
D20 0.01170 0.00000 -0.00001 0.00001 0.00000 0.01170
D21 -0.00510 0.00000 -0.00001 -0.00016 -0.00017 -0.00527
D22 3.12931 -0.00001 -0.00009 -0.00005 -0.00013 3.12918
D23 0.00295 0.00000 0.00000 -0.00005 -0.00005 0.00290
D24 3.14016 0.00000 0.00000 -0.00013 -0.00013 3.14003
D25 -3.14085 0.00000 -0.00001 -0.00018 -0.00019 -3.14103
D26 -0.00364 0.00000 -0.00001 -0.00025 -0.00026 -0.00391
D27 0.00247 0.00000 0.00000 0.00001 0.00001 0.00248
D28 3.13836 0.00000 -0.00002 0.00004 0.00002 3.13838
D29 -3.13192 0.00000 0.00007 -0.00009 -0.00003 -3.13194
D30 0.00398 0.00000 0.00005 -0.00007 -0.00002 0.00396
D31 -0.00561 0.00000 -0.00002 -0.00009 -0.00011 -0.00572
D32 3.13717 0.00000 0.00000 -0.00007 -0.00007 3.13711
D33 3.14039 0.00000 -0.00002 -0.00002 -0.00003 3.14036
D34 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000
D35 0.00290 0.00000 0.00002 0.00011 0.00013 0.00303
D36 -3.13989 0.00000 0.00000 0.00009 0.00009 -3.13980
D37 -3.13297 0.00000 0.00004 0.00008 0.00012 -3.13285
D38 0.00743 0.00000 0.00002 0.00006 0.00008 0.00751
D39 -3.11535 -0.00001 -0.00002 -0.00026 -0.00028 -3.11563
D40 0.02284 -0.00001 -0.00001 -0.00041 -0.00042 0.02243
D41 -0.00134 0.00000 -0.00001 -0.00009 -0.00009 -0.00144
D42 3.13685 -0.00001 0.00001 -0.00024 -0.00023 3.13662
D43 3.10801 0.00001 0.00002 0.00030 0.00032 3.10833
D44 -0.04970 0.00001 0.00001 0.00032 0.00033 -0.04937
D45 -0.00614 0.00001 0.00001 0.00012 0.00013 -0.00601
D46 3.11934 0.00000 -0.00001 0.00014 0.00014 3.11947
D47 0.00619 0.00000 0.00000 -0.00004 -0.00004 0.00615
D48 3.14049 0.00000 0.00001 -0.00002 -0.00001 3.14048
D49 -3.13198 0.00000 -0.00001 0.00011 0.00010 -3.13188
D50 0.00232 0.00000 -0.00001 0.00014 0.00013 0.00245
D51 0.00881 0.00000 -0.00001 -0.00003 -0.00004 0.00877
D52 3.14045 0.00000 -0.00001 -0.00008 -0.00009 3.14036
D53 -3.11652 0.00000 0.00001 -0.00005 -0.00004 -3.11656
D54 0.01512 0.00000 0.00001 -0.00010 -0.00010 0.01503
D55 -0.00356 0.00000 0.00000 0.00014 0.00014 -0.00342
D56 3.14042 0.00000 0.00001 0.00000 0.00001 3.14044
D57 -3.13782 0.00000 -0.00001 0.00012 0.00011 -3.13771
D58 0.00616 0.00000 0.00000 -0.00002 -0.00002 0.00614
D59 -0.00391 0.00000 0.00000 -0.00010 -0.00010 -0.00401
D60 3.13529 0.00000 0.00000 0.00003 0.00003 3.13532
D61 -3.13551 0.00000 0.00000 -0.00005 -0.00005 -3.13556
D62 0.00369 0.00000 0.00000 0.00008 0.00008 0.00377
Item Value Threshold Converged?
Maximum Force 0.000399 0.000450 YES
RMS Force 0.000047 0.000300 YES
Maximum Displacement 0.008089 0.001800 NO
RMS Displacement 0.001940 0.001200 NO
Predicted change in Energy=-3.371648D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.382368 2.379008 -0.139504
2 6 0 -0.813688 1.185629 -0.083190
3 6 0 0.619680 1.283912 -0.025758
4 8 0 -0.332901 3.303504 -0.112238
5 6 0 0.831711 2.632009 -0.049629
6 1 0 1.725878 3.235579 0.003519
7 6 0 -1.662915 -0.017582 -0.105719
8 6 0 -2.907917 -0.006604 0.540845
9 6 0 -1.251940 -1.168982 -0.793343
10 6 0 -3.727230 -1.133631 0.501466
11 1 0 -3.220208 0.889160 1.066411
12 6 0 -2.074179 -2.294686 -0.826786
13 1 0 -0.295630 -1.177397 -1.303980
14 6 0 -3.311625 -2.280981 -0.178909
15 1 0 -4.688413 -1.117847 1.005395
16 1 0 -1.750106 -3.180613 -1.363610
17 1 0 -3.949124 -3.159111 -0.205004
18 6 0 1.635801 0.227343 0.085900
19 6 0 1.455225 -0.852512 0.964993
20 6 0 2.819186 0.303154 -0.664130
21 6 0 2.437876 -1.833437 1.087003
22 1 0 0.545107 -0.915514 1.551589
23 6 0 3.805020 -0.675417 -0.533476
24 1 0 2.954430 1.125269 -1.360648
25 6 0 3.616192 -1.747651 0.340543
26 1 0 2.286488 -2.662589 1.770952
27 1 0 4.715045 -0.604602 -1.120919
28 1 0 4.380212 -2.512276 0.438256
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.323148 0.000000
3 C 2.284813 1.437881 0.000000
4 O 1.398863 2.171957 2.234646 0.000000
5 C 2.230299 2.191000 1.364879 1.345789 0.000000
6 H 3.227284 3.264845 2.243555 2.063150 1.080119
7 C 2.413192 1.472892 2.628787 3.577513 3.639594
8 C 2.912270 2.489304 3.798738 4.244295 4.614733
9 C 3.610090 2.498114 3.179440 4.616456 4.397982
10 C 4.271751 3.769551 5.001810 5.620166 5.938661
11 H 2.655472 2.683433 4.011659 3.943959 4.549848
12 C 4.774346 3.775495 4.550262 5.906129 5.772391
13 H 3.896796 2.709724 2.920562 4.636821 4.166037
14 C 5.043717 4.273902 5.309150 6.329591 6.428174
15 H 4.946587 4.637296 5.916720 6.306182 6.756202
16 H 5.704652 4.645473 5.228548 6.754123 6.494528
17 H 6.104366 5.359343 6.375465 7.406151 7.511165
18 C 3.713464 2.635697 1.470138 3.657570 2.539163
19 C 4.440109 3.225007 2.498806 4.650838 3.682406
20 C 4.715660 3.783388 2.491431 4.386609 3.122696
21 C 5.817497 4.588767 3.776498 5.958486 4.879745
22 H 4.174784 2.988917 2.707592 4.619451 3.902686
23 C 6.032721 4.999872 3.774008 5.756010 4.473672
24 H 4.676630 3.979228 2.694097 4.136398 2.914614
25 C 6.499643 5.329870 4.278274 6.427637 5.204516
26 H 6.521353 5.278041 4.645566 6.782468 5.784778
27 H 6.858830 5.903279 4.640892 6.463164 5.167552
28 H 7.580619 6.397108 5.363576 7.505982 6.268457
6 7 8 9 10
6 H 0.000000
7 C 4.698821 0.000000
8 C 5.680892 1.402923 0.000000
9 C 5.376109 1.402658 2.423518 0.000000
10 C 7.005308 2.423970 1.393921 2.793714 0.000000
11 H 5.576665 2.149705 1.084499 3.401281 2.160537
12 C 6.761189 2.423691 2.793000 1.394420 2.417617
13 H 5.026968 2.156495 3.405610 1.084136 3.877812
14 C 7.472761 2.801174 2.419466 2.419995 1.397157
15 H 7.816598 3.405700 2.149613 3.879100 1.085388
16 H 7.424219 3.405092 3.878377 2.149426 3.402595
17 H 8.552262 3.886619 3.402749 3.403169 2.156595
18 C 3.010712 3.313342 4.572426 3.325934 5.548607
19 C 4.208346 3.400931 4.464579 3.243554 5.210731
20 C 3.200030 4.528126 5.860684 4.331044 6.802831
21 C 5.232189 4.640733 5.675660 4.194276 6.232263
22 H 4.585010 2.903155 3.710943 2.965187 4.404905
23 C 4.461736 5.523952 6.831179 5.087631 7.616814
24 H 2.797088 4.919434 6.266093 4.824828 7.294839
25 C 5.340360 5.573263 6.755395 5.031826 7.370804
26 H 6.182757 5.110356 5.962321 4.618111 6.333570
27 H 4.994644 6.484875 7.824872 6.002562 8.613014
28 H 6.346047 6.560395 7.707512 5.919663 8.224066
11 12 13 14 15
11 H 0.000000
12 C 3.877428 0.000000
13 H 4.294481 2.153901 0.000000
14 C 3.407194 1.396855 3.402927 0.000000
15 H 2.487454 3.402360 4.963195 2.156618 0.000000
16 H 4.962787 1.085389 2.476274 2.156663 4.301260
17 H 4.305382 2.156214 4.299181 1.085448 2.485633
18 C 4.998022 4.577945 2.763238 5.553273 6.530749
19 C 4.990329 4.212722 2.884316 5.106064 6.149498
20 C 6.309711 5.542585 3.507636 6.670835 7.821163
21 C 6.279083 4.922802 3.690426 5.904202 7.162592
22 H 4.203551 3.797294 2.988260 4.442241 5.265833
23 C 7.373017 6.105166 4.202498 7.304122 8.643048
24 H 6.638714 6.104753 3.983512 7.229280 8.309198
25 C 7.363153 5.834572 4.281588 6.967706 8.354947
26 H 6.590524 5.089108 4.281161 5.940241 7.184815
27 H 8.365643 7.002604 5.046629 8.253791 9.654515
28 H 8.350493 6.580793 5.165344 7.720023 9.192717
16 17 18 19 20
16 H 0.000000
17 H 2.485661 0.000000
18 C 5.017928 6.537896 0.000000
19 C 4.595279 5.991350 1.404101 0.000000
20 C 5.788292 7.616304 1.403101 2.418676 0.000000
21 C 5.035830 6.649847 2.427415 1.393809 2.788707
22 H 4.347075 5.321415 2.154989 1.084610 3.400882
23 C 6.150167 8.148827 2.429839 2.792546 1.395185
24 H 6.377561 8.206734 2.153499 3.401153 1.085957
25 C 5.809877 7.715170 2.808450 2.420948 2.418757
26 H 5.136918 6.560016 3.408005 2.148708 3.874147
27 H 6.963685 9.079221 3.410321 3.878004 2.151037
28 H 6.424499 8.379142 3.893771 3.404088 3.402749
21 22 23 24 25
21 C 0.000000
22 H 2.154298 0.000000
23 C 2.415792 3.877136 0.000000
24 H 3.874502 4.295435 2.156429 0.000000
25 C 1.397494 3.404504 1.396156 3.403769 0.000000
26 H 1.085448 2.476449 3.400762 4.959933 2.156686
27 H 3.401537 4.962596 1.085472 2.479857 2.156365
28 H 2.157397 4.300836 2.156190 4.301237 1.085323
26 27 28
26 H 0.000000
27 H 4.300711 0.000000
28 H 2.486434 2.486435 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.234069 2.503066 -0.037961
2 6 0 -0.734840 1.277729 -0.031507
3 6 0 0.702096 1.291286 0.018809
4 8 0 -0.132921 3.364059 0.016628
5 6 0 0.991361 2.624907 0.044781
6 1 0 1.919108 3.173659 0.114163
7 6 0 -1.652128 0.127011 -0.093506
8 6 0 -2.890955 0.184525 0.562387
9 6 0 -1.311894 -1.018739 -0.827635
10 6 0 -3.774076 -0.891260 0.486230
11 1 0 -3.148274 1.075828 1.124083
12 6 0 -2.197829 -2.093264 -0.897787
13 1 0 -0.360400 -1.062359 -1.345427
14 6 0 -3.428948 -2.033514 -0.240535
15 1 0 -4.730045 -0.839749 0.997637
16 1 0 -1.928240 -2.974996 -1.470447
17 1 0 -4.116140 -2.871944 -0.295295
18 6 0 1.656198 0.174616 0.082407
19 6 0 1.418368 -0.926151 0.921004
20 6 0 2.837961 0.211207 -0.673098
21 6 0 2.343473 -1.965836 0.998084
22 1 0 0.509278 -0.959354 1.511625
23 6 0 3.766426 -0.826645 -0.587316
24 1 0 3.016653 1.050420 -1.338750
25 6 0 3.520770 -1.919140 0.246565
26 1 0 2.148193 -2.810658 1.651030
27 1 0 4.675869 -0.785609 -1.178484
28 1 0 4.239950 -2.729556 0.309268
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6770653 0.3911032 0.2669126
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1074.0386002825 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1074.0219573580 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB2PLYPD) = -706.662553949 A.U. after 8 cycles
Convg = 0.6216D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1852724862D+00 E2= -0.1039418640D+00
alpha-beta T2 = 0.9342489742D+00 E2= -0.5444021101D+00
beta-beta T2 = 0.1852724862D+00 E2= -0.1039418640D+00
E2(B2PLYPD) = -0.7522858382D+00 E(B2PLYPD) = -0.70741483978679D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.91D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.05D-04 Max=1.42D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=1.71D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=8.18D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.85D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-05 Max=1.07D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.04D-05 Max=5.15D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.59D-06 Max=1.89D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=1.06D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.26D-06 Max=6.38D-05
LinEq1: Iter= 10 NonCon= 1 RMS=9.09D-07 Max=3.96D-05
LinEq1: Iter= 11 NonCon= 1 RMS=5.06D-07 Max=1.47D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.78D-07 Max=3.49D-06
LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-07 Max=2.73D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-08 Max=1.27D-06
LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-08 Max=3.16D-07
LinEq1: Iter= 16 NonCon= 1 RMS=6.10D-09 Max=1.25D-07
LinEq1: Iter= 17 NonCon= 1 RMS=2.34D-09 Max=6.14D-08
LinEq1: Iter= 18 NonCon= 1 RMS=1.23D-09 Max=3.07D-08
LinEq1: Iter= 19 NonCon= 1 RMS=5.18D-10 Max=1.16D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.78D-09
LinEq1: Iter= 21 NonCon= 1 RMS=8.86D-11 Max=1.59D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.78D-11 Max=5.18D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000012148 -0.000028583 -0.000013817
2 6 -0.000017154 -0.000000221 -0.000006189
3 6 0.000055120 -0.000023677 -0.000016822
4 8 0.000047649 0.000073461 -0.000002378
5 6 0.000006705 -0.000002318 0.000065727
6 1 -0.000048030 0.000005367 -0.000045843
7 6 -0.000022134 -0.000002243 0.000020843
8 6 0.000033000 0.000011962 -0.000006052
9 6 0.000005923 -0.000027690 -0.000014283
10 6 -0.000011170 -0.000024234 -0.000003767
11 1 -0.000000874 0.000001425 -0.000001646
12 6 0.000023235 0.000014100 -0.000004203
13 1 0.000000595 0.000003103 0.000003371
14 6 -0.000015420 0.000014092 0.000012154
15 1 0.000001090 0.000001738 -0.000001947
16 1 -0.000005361 -0.000003202 0.000001345
17 1 0.000002303 -0.000000572 -0.000001502
18 6 -0.000033155 -0.000016653 0.000015554
19 6 -0.000005796 0.000003143 -0.000009647
20 6 0.000008371 -0.000005277 0.000000642
21 6 -0.000000059 0.000003175 -0.000001590
22 1 -0.000001646 -0.000000170 0.000002251
23 6 -0.000003311 0.000007946 -0.000004620
24 1 0.000001552 -0.000001729 0.000002048
25 6 -0.000001216 -0.000005178 0.000006629
26 1 -0.000002775 0.000002009 0.000000325
27 1 -0.000001092 -0.000001815 0.000001925
28 1 -0.000004202 0.000002041 0.000001490
-------------------------------------------------------------------
Cartesian Forces: Max 0.000073461 RMS 0.000018676
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000082548 RMS 0.000016645
Search for a local minimum.
Step number 21 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 14 13 15 16 17
18 19 20 21
DE= -4.07D-07 DEPred=-3.37D-07 R= 1.21D+00
Trust test= 1.21D+00 RLast= 5.43D-03 DXMaxT set to 6.09D-01
Eigenvalues --- 0.00193 0.00432 0.00780 0.01483 0.01853
Eigenvalues --- 0.02007 0.02036 0.02054 0.02087 0.02096
Eigenvalues --- 0.02109 0.02124 0.02128 0.02132 0.02135
Eigenvalues --- 0.02141 0.02142 0.02146 0.02155 0.02157
Eigenvalues --- 0.02160 0.02293 0.02528 0.06005 0.14826
Eigenvalues --- 0.15915 0.15986 0.15998 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16002 0.16012 0.16029
Eigenvalues --- 0.18738 0.21966 0.21983 0.21996 0.22021
Eigenvalues --- 0.23429 0.23491 0.24701 0.25138 0.25385
Eigenvalues --- 0.29959 0.34515 0.35324 0.35351 0.35357
Eigenvalues --- 0.35358 0.35384 0.35389 0.35407 0.35448
Eigenvalues --- 0.35499 0.36270 0.38778 0.40548 0.41412
Eigenvalues --- 0.41545 0.41823 0.41991 0.43891 0.44874
Eigenvalues --- 0.45393 0.45553 0.45660 0.45922 0.46230
Eigenvalues --- 0.46833 0.47106 0.54232 0.67527 0.78995
Eigenvalues --- 0.89816 1.11582 3.392371000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17
RFO step: Lambda=-5.44472918D-08.
DIIS coeffs: 1.30596 -0.26838 -0.02754 -0.02994 0.01990
Iteration 1 RMS(Cart)= 0.00126951 RMS(Int)= 0.00000059
Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000011
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.50039 0.00003 0.00000 -0.00002 -0.00002 2.50037
R2 2.64347 0.00008 -0.00003 0.00010 0.00007 2.64354
R3 2.71720 -0.00004 0.00012 -0.00012 0.00000 2.71720
R4 2.78336 0.00001 0.00005 0.00001 0.00006 2.78342
R5 2.57925 0.00002 0.00007 0.00005 0.00012 2.57937
R6 2.77816 -0.00002 -0.00001 -0.00006 -0.00007 2.77809
R7 3.89879 -0.00001 -0.00005 -0.00019 -0.00024 3.89855
R8 2.04113 -0.00003 0.00003 -0.00008 -0.00005 2.04108
R9 2.65114 -0.00002 -0.00006 -0.00005 -0.00010 2.65104
R10 2.65064 0.00002 0.00003 0.00004 0.00007 2.65071
R11 2.63413 0.00002 0.00003 0.00005 0.00007 2.63420
R12 2.04941 0.00000 0.00001 0.00000 0.00001 2.04941
R13 2.63507 -0.00001 -0.00003 -0.00003 -0.00006 2.63501
R14 2.04872 0.00000 -0.00001 0.00000 -0.00001 2.04871
R15 2.64024 -0.00001 -0.00003 -0.00002 -0.00005 2.64019
R16 2.05109 0.00000 0.00000 0.00000 -0.00001 2.05108
R17 2.63967 0.00001 0.00002 0.00003 0.00006 2.63973
R18 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109
R19 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120
R20 2.65337 -0.00001 -0.00001 -0.00002 -0.00003 2.65333
R21 2.65148 0.00000 0.00001 0.00001 0.00001 2.65149
R22 2.63392 -0.00001 -0.00001 0.00000 0.00000 2.63391
R23 2.04962 0.00000 -0.00002 0.00001 -0.00001 2.04961
R24 2.63652 -0.00001 -0.00003 0.00000 -0.00003 2.63649
R25 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216
R26 2.64088 0.00000 -0.00002 0.00000 -0.00002 2.64086
R27 2.05120 0.00000 0.00000 0.00000 0.00000 2.05119
R28 2.63835 0.00000 -0.00001 0.00002 0.00001 2.63837
R29 2.05124 0.00000 0.00000 0.00000 -0.00001 2.05124
R30 2.05096 0.00000 -0.00001 0.00000 -0.00001 2.05095
A1 1.84710 0.00008 0.00007 -0.00007 0.00000 1.84710
A2 1.94819 0.00001 -0.00001 0.00008 0.00006 1.94825
A3 2.08097 0.00003 0.00009 0.00007 0.00015 2.08112
A4 2.25391 -0.00005 -0.00007 -0.00015 -0.00022 2.25369
A5 1.79433 0.00000 -0.00011 0.00002 -0.00010 1.79423
A6 2.26909 -0.00006 -0.00003 -0.00022 -0.00026 2.26884
A7 2.21906 0.00007 0.00014 0.00020 0.00035 2.21941
A8 2.09235 0.00001 0.00001 0.00003 0.00004 2.09239
A9 2.10498 -0.00002 -0.00004 -0.00005 -0.00010 2.10488
A10 2.08561 0.00001 0.00003 0.00002 0.00006 2.08567
A11 2.09701 0.00000 0.00000 -0.00001 -0.00001 2.09700
A12 2.07756 0.00000 0.00000 0.00001 0.00001 2.07757
A13 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861
A14 2.09632 0.00000 -0.00003 -0.00002 -0.00004 2.09628
A15 2.08947 0.00000 -0.00001 -0.00002 -0.00004 2.08943
A16 2.09737 0.00001 0.00004 0.00004 0.00008 2.09745
A17 2.09773 0.00000 -0.00002 -0.00001 -0.00004 2.09769
A18 2.08937 0.00000 0.00002 0.00000 0.00003 2.08939
A19 2.09608 0.00000 0.00000 0.00001 0.00001 2.09609
A20 2.09824 0.00000 -0.00001 0.00000 -0.00001 2.09823
A21 2.08833 0.00001 0.00003 0.00004 0.00007 2.08840
A22 2.09660 -0.00001 -0.00002 -0.00004 -0.00006 2.09654
A23 2.09144 0.00000 0.00003 0.00001 0.00004 2.09148
A24 2.09596 0.00000 -0.00001 0.00002 0.00001 2.09597
A25 2.09578 -0.00001 -0.00001 -0.00003 -0.00005 2.09574
A26 2.10759 -0.00001 0.00005 -0.00005 0.00000 2.10759
A27 2.09845 0.00001 -0.00004 0.00003 -0.00001 2.09844
A28 2.07681 0.00001 0.00000 0.00002 0.00002 2.07683
A29 2.10063 0.00000 -0.00001 -0.00001 -0.00003 2.10060
A30 2.08426 0.00000 0.00004 0.00001 0.00004 2.08431
A31 2.09829 0.00000 -0.00003 0.00001 -0.00002 2.09827
A32 2.10365 0.00000 0.00001 -0.00001 0.00000 2.10365
A33 2.08151 0.00000 0.00001 0.00000 0.00001 2.08152
A34 2.09792 0.00000 -0.00002 0.00001 -0.00001 2.09790
A35 2.09958 0.00000 0.00001 0.00001 0.00002 2.09959
A36 2.08797 0.00000 -0.00001 -0.00001 -0.00002 2.08795
A37 2.09561 0.00000 0.00000 0.00000 0.00001 2.09562
A38 2.09638 0.00000 -0.00001 -0.00001 -0.00002 2.09636
A39 2.08973 0.00000 0.00001 0.00001 0.00002 2.08974
A40 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703
A41 2.08928 0.00000 0.00001 0.00000 0.00001 2.08929
A42 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695
A43 2.09695 0.00000 -0.00001 0.00000 0.00000 2.09695
A44 3.70429 0.00007 0.00005 0.00023 0.00029 3.70457
A45 0.21629 -0.00001 -0.00128 -0.00442 -0.00571 0.21059
D1 -0.00624 0.00000 0.00002 -0.00002 0.00000 -0.00625
D2 -3.13256 0.00000 -0.00003 0.00014 0.00011 -3.13246
D3 0.00294 0.00001 0.00004 0.00002 0.00006 0.00300
D4 3.10584 0.00001 -0.00015 0.00008 -0.00006 3.10577
D5 3.12735 0.00001 0.00010 -0.00016 -0.00006 3.12729
D6 -0.05294 0.00000 -0.00009 -0.00010 -0.00019 -0.05312
D7 -0.62827 -0.00001 -0.00075 -0.00057 -0.00132 -0.62959
D8 2.48912 0.00000 -0.00082 -0.00043 -0.00125 2.48787
D9 2.53163 0.00000 -0.00081 -0.00038 -0.00119 2.53044
D10 -0.63417 0.00000 -0.00089 -0.00023 -0.00112 -0.63529
D11 -0.74344 0.00002 0.00049 0.00039 0.00088 -0.74255
D12 2.42589 0.00001 0.00044 0.00023 0.00066 2.42656
D13 2.35082 0.00000 0.00026 0.00045 0.00071 2.35153
D14 -0.76304 0.00000 0.00020 0.00029 0.00050 -0.76254
D15 3.12024 0.00000 -0.00001 0.00010 0.00010 3.12034
D16 -0.01905 0.00000 0.00005 0.00009 0.00013 -0.01892
D17 0.00259 0.00000 0.00007 -0.00004 0.00003 0.00262
D18 -3.13670 0.00000 0.00012 -0.00006 0.00007 -3.13664
D19 -3.12275 0.00000 0.00002 -0.00009 -0.00008 -3.12282
D20 0.01170 0.00000 -0.00001 -0.00005 -0.00005 0.01165
D21 -0.00527 0.00000 -0.00006 0.00005 -0.00001 -0.00528
D22 3.12918 0.00000 -0.00008 0.00010 0.00001 3.12920
D23 0.00290 0.00000 -0.00002 -0.00001 -0.00003 0.00287
D24 3.14003 0.00000 -0.00004 0.00002 -0.00002 3.14000
D25 -3.14103 0.00000 -0.00007 0.00000 -0.00007 -3.14110
D26 -0.00391 0.00000 -0.00010 0.00004 -0.00006 -0.00397
D27 0.00248 0.00000 0.00000 -0.00002 -0.00002 0.00246
D28 3.13838 0.00000 -0.00001 -0.00002 -0.00003 3.13835
D29 -3.13194 0.00000 0.00002 -0.00006 -0.00004 -3.13198
D30 0.00396 0.00000 0.00001 -0.00006 -0.00005 0.00391
D31 -0.00572 0.00000 -0.00004 0.00005 0.00001 -0.00571
D32 3.13711 0.00000 -0.00002 0.00002 0.00000 3.13711
D33 3.14036 0.00000 -0.00002 0.00002 0.00000 3.14036
D34 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001
D35 0.00303 0.00000 0.00005 -0.00004 0.00002 0.00304
D36 -3.13980 0.00000 0.00003 0.00000 0.00002 -3.13977
D37 -3.13285 0.00000 0.00006 -0.00003 0.00003 -3.13282
D38 0.00751 0.00000 0.00004 0.00000 0.00004 0.00755
D39 -3.11563 0.00000 -0.00008 -0.00017 -0.00025 -3.11589
D40 0.02243 0.00000 -0.00013 -0.00012 -0.00026 0.02217
D41 -0.00144 0.00000 -0.00002 -0.00002 -0.00004 -0.00147
D42 3.13662 0.00000 -0.00008 0.00004 -0.00004 3.13658
D43 3.10833 0.00000 0.00009 0.00016 0.00026 3.10859
D44 -0.04937 0.00000 0.00009 0.00017 0.00026 -0.04911
D45 -0.00601 0.00000 0.00004 0.00001 0.00004 -0.00597
D46 3.11947 0.00000 0.00003 0.00001 0.00004 3.11952
D47 0.00615 0.00000 -0.00002 0.00001 -0.00001 0.00614
D48 3.14048 0.00000 -0.00001 0.00005 0.00004 3.14052
D49 -3.13188 0.00000 0.00004 -0.00004 0.00000 -3.13188
D50 0.00245 0.00000 0.00005 0.00000 0.00005 0.00249
D51 0.00877 0.00000 -0.00001 0.00001 0.00000 0.00877
D52 3.14036 0.00000 -0.00003 -0.00001 -0.00004 3.14032
D53 -3.11656 0.00000 -0.00001 0.00000 0.00000 -3.11656
D54 0.01503 0.00000 -0.00003 -0.00002 -0.00004 0.01498
D55 -0.00342 0.00000 0.00005 0.00000 0.00005 -0.00337
D56 3.14044 0.00000 0.00001 0.00003 0.00004 3.14048
D57 -3.13771 0.00000 0.00003 -0.00004 0.00000 -3.13771
D58 0.00614 0.00000 0.00000 -0.00001 -0.00001 0.00613
D59 -0.00401 0.00000 -0.00003 -0.00001 -0.00005 -0.00406
D60 3.13532 0.00000 0.00001 -0.00004 -0.00004 3.13528
D61 -3.13556 0.00000 -0.00001 0.00001 -0.00001 -3.13557
D62 0.00377 0.00000 0.00003 -0.00002 0.00000 0.00377
Item Value Threshold Converged?
Maximum Force 0.000083 0.000450 YES
RMS Force 0.000017 0.000300 YES
Maximum Displacement 0.004208 0.001800 NO
RMS Displacement 0.001271 0.001200 NO
Predicted change in Energy=-9.859776D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.382400 2.379352 -0.140238
2 6 0 -0.813644 1.186040 -0.083547
3 6 0 0.619722 1.284347 -0.026111
4 8 0 -0.332971 3.303958 -0.113226
5 6 0 0.831625 2.632523 -0.050311
6 1 0 1.725725 3.236229 0.001853
7 6 0 -1.662614 -0.017395 -0.105856
8 6 0 -2.906959 -0.007095 0.541864
9 6 0 -1.251853 -1.168348 -0.794428
10 6 0 -3.725954 -1.134413 0.502771
11 1 0 -3.219068 0.888354 1.068082
12 6 0 -2.073738 -2.294281 -0.827604
13 1 0 -0.296003 -1.176145 -1.305929
14 6 0 -3.310590 -2.281271 -0.178517
15 1 0 -4.686659 -1.119201 1.007621
16 1 0 -1.749961 -3.179884 -1.365141
17 1 0 -3.947788 -3.159626 -0.204414
18 6 0 1.635544 0.227588 0.085966
19 6 0 1.454171 -0.852442 0.964653
20 6 0 2.819336 0.303251 -0.663449
21 6 0 2.436443 -1.833722 1.086837
22 1 0 0.543768 -0.915334 1.550811
23 6 0 3.804775 -0.675674 -0.532622
24 1 0 2.955212 1.125541 -1.359635
25 6 0 3.615133 -1.748125 0.340966
26 1 0 2.284423 -2.663036 1.770445
27 1 0 4.715104 -0.605004 -1.119605
28 1 0 4.378827 -2.513053 0.438796
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.323137 0.000000
3 C 2.284853 1.437881 0.000000
4 O 1.398902 2.171982 2.234735 0.000000
5 C 2.230267 2.190965 1.364942 1.345759 0.000000
6 H 3.227208 3.264807 2.243629 2.063022 1.080091
7 C 2.413317 1.472923 2.628677 3.577623 3.639557
8 C 2.912846 2.489313 3.798407 4.244718 4.614680
9 C 3.609873 2.498104 3.179437 4.616265 4.397865
10 C 4.272265 3.769591 5.001501 5.620580 5.938622
11 H 2.656400 2.683454 4.011281 3.944640 4.549840
12 C 4.774230 3.775459 4.550132 5.906004 5.772237
13 H 3.896236 2.709630 2.920704 4.636295 4.165823
14 C 5.043886 4.273875 5.308880 6.329713 6.428045
15 H 4.947280 4.637351 5.916361 6.306761 6.756191
16 H 5.704436 4.645478 5.228552 6.753914 6.494416
17 H 6.104557 5.359317 6.375173 7.406290 7.511027
18 C 3.713387 2.635505 1.470101 3.657702 2.539403
19 C 4.439753 3.224456 2.498757 4.650953 3.682757
20 C 4.715775 3.783405 2.491396 4.386802 3.122890
21 C 5.817153 4.588227 3.776438 5.958654 4.880153
22 H 4.174294 2.988222 2.707591 4.619537 3.903043
23 C 6.032738 4.999744 3.773963 5.756240 4.473970
24 H 4.676948 3.979489 2.694071 4.136566 2.914608
25 C 6.499459 5.329503 4.278215 6.427858 5.204911
26 H 6.520888 5.277376 4.645501 6.782624 5.785216
27 H 6.858943 5.903246 4.640855 6.463424 5.167822
28 H 7.580412 6.396709 5.363512 7.506223 6.268877
6 7 8 9 10
6 H 0.000000
7 C 4.698778 0.000000
8 C 5.680892 1.402870 0.000000
9 C 5.375904 1.402694 2.423543 0.000000
10 C 7.005301 2.423949 1.393960 2.793753 0.000000
11 H 5.576768 2.149665 1.084503 3.401309 2.160577
12 C 6.760952 2.423665 2.793012 1.394389 2.417646
13 H 5.026602 2.156502 3.405599 1.084132 3.877848
14 C 7.472604 2.801114 2.419451 2.419988 1.397128
15 H 7.816650 3.405681 2.149661 3.879135 1.085384
16 H 7.423987 3.405109 3.878389 2.149442 3.402587
17 H 8.552091 3.886560 3.402749 3.403141 2.156574
18 C 3.011167 3.312802 4.571351 3.325777 5.547471
19 C 4.209270 3.399653 4.462378 3.242951 5.208314
20 C 3.200152 4.527869 5.859996 4.330975 6.802042
21 C 5.233232 4.639377 5.673227 4.193495 6.229390
22 H 4.586041 2.901545 3.708152 2.964526 4.401921
23 C 4.462185 5.523386 6.829999 5.087313 7.615403
24 H 2.796478 4.919611 6.266068 4.825016 7.294788
25 C 5.341222 5.572225 6.753461 5.031184 7.368473
26 H 6.183962 5.108720 5.959352 4.617132 6.329954
27 H 4.994910 6.484462 7.823926 6.002305 8.611843
28 H 6.346977 6.559265 7.705395 5.918921 8.221448
11 12 13 14 15
11 H 0.000000
12 C 3.877444 0.000000
13 H 4.294460 2.153918 0.000000
14 C 3.407184 1.396884 3.402954 0.000000
15 H 2.487520 3.402385 4.963227 2.156594 0.000000
16 H 4.962802 1.085389 2.476382 2.156651 4.301234
17 H 4.305394 2.156212 4.299193 1.085449 2.485618
18 C 4.996841 4.577468 2.763823 5.552348 6.529437
19 C 4.988008 4.211559 2.885037 5.104051 6.146772
20 C 6.308952 5.542229 3.508096 6.670151 7.820219
21 C 6.276531 4.921273 3.691071 5.901678 7.159287
22 H 4.200625 3.796010 2.989014 4.439869 5.262508
23 C 7.371757 6.104410 4.202958 7.302859 8.641384
24 H 6.638659 6.104800 3.983848 7.229224 8.309089
25 C 7.361116 5.833275 4.282104 6.965612 8.352229
26 H 6.587419 5.087181 4.281766 5.937033 7.180621
27 H 8.364638 7.001950 5.046991 8.252714 9.653116
28 H 8.348267 6.579303 5.165794 7.717637 9.189637
16 17 18 19 20
16 H 0.000000
17 H 2.485587 0.000000
18 C 5.017791 6.536906 0.000000
19 C 4.594714 5.989238 1.404084 0.000000
20 C 5.788185 7.615524 1.403108 2.418682 0.000000
21 C 5.034911 6.647086 2.427382 1.393807 2.788685
22 H 4.346511 5.318997 2.154998 1.084605 3.400898
23 C 6.149735 8.147390 2.429834 2.792565 1.395170
24 H 6.377724 8.206619 2.153510 3.401155 1.085955
25 C 5.809042 7.712817 2.808423 2.420949 2.418737
26 H 5.135687 6.556456 3.407964 2.148690 3.874124
27 H 6.963287 9.077960 3.410323 3.878021 2.151032
28 H 6.423464 8.376412 3.893739 3.404081 3.402723
21 22 23 24 25
21 C 0.000000
22 H 2.154280 0.000000
23 C 2.415793 3.877150 0.000000
24 H 3.874479 4.295454 2.156405 0.000000
25 C 1.397485 3.404489 1.396163 3.403748 0.000000
26 H 1.085445 2.476404 3.400764 4.959907 2.156679
27 H 3.401534 4.962607 1.085469 2.479844 2.156369
28 H 2.157384 4.300808 2.156189 4.301210 1.085317
26 27 28
26 H 0.000000
27 H 4.300709 0.000000
28 H 2.486425 2.486433 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.233785 2.503532 -0.038133
2 6 0 -0.734624 1.278181 -0.031542
3 6 0 0.702312 1.291576 0.018829
4 8 0 -0.132565 3.364501 0.016424
5 6 0 0.991614 2.625255 0.044767
6 1 0 1.919362 3.174056 0.113317
7 6 0 -1.651804 0.127342 -0.093605
8 6 0 -2.890023 0.184109 0.563384
9 6 0 -1.311879 -1.017800 -0.828893
10 6 0 -3.772972 -0.891870 0.487244
11 1 0 -3.147085 1.074976 1.125898
12 6 0 -2.197601 -2.092461 -0.899046
13 1 0 -0.360803 -1.060751 -1.347499
14 6 0 -3.428176 -2.033474 -0.240643
15 1 0 -4.728502 -0.840985 0.999525
16 1 0 -1.928382 -2.973738 -1.472581
17 1 0 -4.115180 -2.872058 -0.295416
18 6 0 1.655969 0.174588 0.082635
19 6 0 1.417168 -0.926440 0.920588
20 6 0 2.838163 0.210999 -0.672218
21 6 0 2.341745 -1.966593 0.997641
22 1 0 0.507775 -0.959515 1.510739
23 6 0 3.766083 -0.827322 -0.586461
24 1 0 3.017620 1.050456 -1.337352
25 6 0 3.519439 -1.920116 0.246749
26 1 0 2.145698 -2.811642 1.650059
27 1 0 4.675848 -0.786453 -1.177138
28 1 0 4.238175 -2.730922 0.309412
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6768666 0.3912682 0.2669701
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1074.0723647506 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1074.0557194531 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB2PLYPD) = -706.662551676 A.U. after 8 cycles
Convg = 0.3536D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Fully direct method using O(ONN) memory.
JobTyp=1 Pass 1: I= 18 to 24 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 2: I= 25 to 31 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 3: I= 32 to 38 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 4: I= 39 to 45 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 5: I= 46 to 52 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
JobTyp=1 Pass 6: I= 53 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1852737602D+00 E2= -0.1039423442D+00
alpha-beta T2 = 0.9342524656D+00 E2= -0.5444035293D+00
beta-beta T2 = 0.1852737602D+00 E2= -0.1039423442D+00
E2(B2PLYPD) = -0.7522882178D+00 E(B2PLYPD) = -0.70741483989348D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.91D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.05D-04 Max=1.42D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=1.71D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=8.19D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.85D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-05 Max=1.07D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.04D-05 Max=5.15D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.59D-06 Max=1.89D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=1.07D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.26D-06 Max=6.38D-05
LinEq1: Iter= 10 NonCon= 1 RMS=9.09D-07 Max=3.96D-05
LinEq1: Iter= 11 NonCon= 1 RMS=5.06D-07 Max=1.47D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.78D-07 Max=3.49D-06
LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-07 Max=2.73D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-08 Max=1.27D-06
LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-08 Max=3.16D-07
LinEq1: Iter= 16 NonCon= 1 RMS=6.10D-09 Max=1.25D-07
LinEq1: Iter= 17 NonCon= 1 RMS=2.33D-09 Max=6.11D-08
LinEq1: Iter= 18 NonCon= 1 RMS=1.23D-09 Max=3.06D-08
LinEq1: Iter= 19 NonCon= 1 RMS=5.17D-10 Max=1.15D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.79D-09
LinEq1: Iter= 21 NonCon= 1 RMS=8.85D-11 Max=1.59D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.78D-11 Max=5.17D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000038757 -0.000029015 -0.000005599
2 6 -0.000007541 -0.000010098 -0.000010330
3 6 0.000017940 0.000049941 0.000002544
4 8 0.000026247 0.000033258 -0.000000518
5 6 0.000038218 -0.000057858 0.000014117
6 1 -0.000025978 0.000009115 -0.000010828
7 6 0.000003961 0.000009808 0.000001694
8 6 -0.000000571 0.000000877 0.000000041
9 6 -0.000003026 -0.000001502 0.000001033
10 6 0.000000922 -0.000002877 -0.000001400
11 1 -0.000000195 0.000000098 -0.000000378
12 6 0.000002906 0.000003365 -0.000000386
13 1 0.000003638 -0.000000105 0.000001653
14 6 -0.000005270 0.000000395 0.000003190
15 1 -0.000000818 0.000003604 -0.000001186
16 1 -0.000000257 -0.000000734 0.000000804
17 1 0.000000844 0.000000500 -0.000001115
18 6 -0.000012990 0.000001589 -0.000004185
19 6 0.000000458 -0.000002650 -0.000002169
20 6 0.000004952 -0.000004506 0.000002754
21 6 -0.000001441 -0.000000582 0.000000840
22 1 -0.000002233 0.000001529 0.000000839
23 6 -0.000002240 0.000000297 0.000000010
24 1 0.000000082 -0.000001107 -0.000000979
25 6 0.000002563 -0.000002593 0.000003510
26 1 -0.000001027 0.000000586 0.000002234
27 1 0.000000842 -0.000000694 0.000001586
28 1 -0.000001226 -0.000000641 0.000002224
-------------------------------------------------------------------
Cartesian Forces: Max 0.000057858 RMS 0.000012765
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000059220 RMS 0.000008639
Search for a local minimum.
Step number 22 out of a maximum of 147
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 14 13 15 16 17
18 19 20 21 22
DE= -1.07D-07 DEPred=-9.86D-08 R= 1.08D+00
Trust test= 1.08D+00 RLast= 6.43D-03 DXMaxT set to 6.09D-01
Eigenvalues --- 0.00188 0.00433 0.00747 0.01522 0.01852
Eigenvalues --- 0.02012 0.02035 0.02058 0.02086 0.02097
Eigenvalues --- 0.02110 0.02124 0.02128 0.02132 0.02135
Eigenvalues --- 0.02141 0.02142 0.02147 0.02156 0.02158
Eigenvalues --- 0.02160 0.02305 0.02510 0.06026 0.13311
Eigenvalues --- 0.15928 0.15987 0.15998 0.16000 0.16000
Eigenvalues --- 0.16000 0.16001 0.16002 0.16014 0.16036
Eigenvalues --- 0.18768 0.21978 0.21998 0.22003 0.22021
Eigenvalues --- 0.23434 0.23573 0.24720 0.25196 0.25431
Eigenvalues --- 0.29863 0.34403 0.35324 0.35351 0.35358
Eigenvalues --- 0.35359 0.35384 0.35389 0.35408 0.35445
Eigenvalues --- 0.35489 0.36180 0.38956 0.40460 0.41471
Eigenvalues --- 0.41562 0.41840 0.42025 0.43506 0.44845
Eigenvalues --- 0.45345 0.45550 0.45656 0.45872 0.46227
Eigenvalues --- 0.46836 0.47075 0.54074 0.65513 0.81683
Eigenvalues --- 0.90227 1.13603 3.369951000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18
RFO step: Lambda=-1.24766530D-08.
DIIS coeffs: 1.23119 -0.28146 0.02565 0.02261 0.00200
Iteration 1 RMS(Cart)= 0.00024486 RMS(Int)= 0.00000007
Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.50037 0.00001 0.00000 0.00000 -0.00001 2.50036
R2 2.64354 0.00005 0.00003 0.00003 0.00006 2.64360
R3 2.71720 -0.00001 -0.00001 0.00005 0.00004 2.71724
R4 2.78342 -0.00001 0.00000 -0.00001 -0.00001 2.78341
R5 2.57937 -0.00003 0.00001 -0.00004 -0.00003 2.57933
R6 2.77809 0.00000 -0.00001 0.00000 -0.00001 2.77807
R7 3.89855 0.00001 -0.00006 -0.00007 -0.00014 3.89841
R8 2.04108 -0.00002 -0.00003 -0.00001 -0.00004 2.04104
R9 2.65104 0.00000 -0.00001 0.00000 -0.00001 2.65103
R10 2.65071 0.00000 0.00001 0.00000 0.00001 2.65071
R11 2.63420 0.00000 0.00001 0.00000 0.00001 2.63422
R12 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941
R13 2.63501 0.00000 -0.00001 0.00000 -0.00001 2.63500
R14 2.04871 0.00000 0.00000 0.00000 0.00000 2.04872
R15 2.64019 0.00000 -0.00001 -0.00001 -0.00001 2.64018
R16 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108
R17 2.63973 0.00000 0.00001 0.00001 0.00001 2.63974
R18 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109
R19 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120
R20 2.65333 0.00000 -0.00001 0.00001 0.00000 2.65334
R21 2.65149 0.00000 0.00000 0.00000 0.00001 2.65150
R22 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391
R23 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961
R24 2.63649 0.00000 0.00000 0.00000 0.00000 2.63649
R25 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216
R26 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086
R27 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119
R28 2.63837 0.00000 0.00000 0.00000 0.00000 2.63837
R29 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124
R30 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095
A1 1.84710 0.00001 0.00000 0.00000 -0.00001 1.84709
A2 1.94825 0.00001 0.00001 0.00001 0.00002 1.94827
A3 2.08112 0.00000 0.00003 -0.00002 0.00000 2.08113
A4 2.25369 -0.00001 -0.00004 0.00002 -0.00002 2.25367
A5 1.79423 0.00003 0.00000 0.00001 0.00001 1.79424
A6 2.26884 -0.00004 -0.00007 -0.00005 -0.00013 2.26871
A7 2.21941 0.00000 0.00007 0.00005 0.00012 2.21953
A8 2.09239 0.00000 0.00001 0.00000 0.00001 2.09240
A9 2.10488 0.00000 -0.00001 0.00000 -0.00001 2.10487
A10 2.08567 0.00000 0.00000 -0.00001 0.00000 2.08566
A11 2.09700 0.00000 0.00000 0.00001 0.00000 2.09700
A12 2.07757 0.00000 0.00000 0.00000 0.00001 2.07758
A13 2.10861 0.00000 0.00000 -0.00001 -0.00001 2.10860
A14 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628
A15 2.08943 0.00000 0.00000 -0.00001 -0.00001 2.08942
A16 2.09745 0.00000 0.00001 0.00001 0.00001 2.09747
A17 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769
A18 2.08939 0.00000 0.00000 -0.00001 -0.00001 2.08938
A19 2.09609 0.00000 0.00000 0.00001 0.00001 2.09611
A20 2.09823 0.00000 0.00000 0.00000 0.00001 2.09824
A21 2.08840 0.00000 0.00001 0.00000 0.00001 2.08841
A22 2.09654 0.00000 -0.00001 0.00000 -0.00001 2.09652
A23 2.09148 0.00000 0.00000 0.00000 0.00000 2.09148
A24 2.09597 0.00000 0.00001 0.00001 0.00002 2.09599
A25 2.09574 0.00000 -0.00001 -0.00001 -0.00001 2.09572
A26 2.10759 0.00000 -0.00001 0.00000 -0.00001 2.10758
A27 2.09844 0.00001 0.00001 0.00001 0.00002 2.09846
A28 2.07683 0.00000 0.00001 -0.00002 -0.00001 2.07682
A29 2.10060 0.00000 0.00000 0.00001 0.00001 2.10061
A30 2.08431 0.00000 0.00000 -0.00001 0.00000 2.08430
A31 2.09827 0.00000 0.00000 0.00000 0.00000 2.09826
A32 2.10365 0.00000 0.00000 0.00001 0.00001 2.10366
A33 2.08152 0.00000 0.00000 0.00000 0.00000 2.08151
A34 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790
A35 2.09959 0.00000 0.00000 0.00000 0.00000 2.09960
A36 2.08795 0.00000 0.00000 0.00000 0.00000 2.08795
A37 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562
A38 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636
A39 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974
A40 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703
A41 2.08929 0.00000 0.00000 -0.00001 -0.00001 2.08928
A42 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695
A43 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695
A44 3.70457 0.00006 0.00007 0.00013 0.00020 3.70477
A45 0.21059 0.00000 -0.00109 0.00005 -0.00104 0.20954
D1 -0.00625 0.00000 -0.00003 0.00005 0.00002 -0.00623
D2 -3.13246 0.00000 0.00001 -0.00009 -0.00009 -3.13254
D3 0.00300 0.00000 0.00004 -0.00007 -0.00002 0.00297
D4 3.10577 0.00000 -0.00008 0.00014 0.00006 3.10583
D5 3.12729 0.00000 0.00000 0.00009 0.00010 3.12738
D6 -0.05312 0.00000 -0.00012 0.00030 0.00018 -0.05295
D7 -0.62959 0.00000 -0.00011 -0.00003 -0.00014 -0.62973
D8 2.48787 0.00000 -0.00008 -0.00007 -0.00015 2.48772
D9 2.53044 0.00000 -0.00006 -0.00021 -0.00027 2.53017
D10 -0.63529 0.00000 -0.00004 -0.00024 -0.00028 -0.63557
D11 -0.74255 0.00000 0.00011 -0.00007 0.00004 -0.74251
D12 2.42656 0.00000 0.00006 -0.00005 0.00001 2.42657
D13 2.35153 0.00000 -0.00004 0.00018 0.00014 2.35167
D14 -0.76254 0.00000 -0.00009 0.00020 0.00011 -0.76243
D15 3.12034 0.00000 0.00002 -0.00005 -0.00003 3.12031
D16 -0.01892 0.00000 0.00001 -0.00004 -0.00002 -0.01894
D17 0.00262 0.00000 0.00000 -0.00002 -0.00002 0.00260
D18 -3.13664 0.00000 -0.00001 -0.00001 -0.00001 -3.13665
D19 -3.12282 0.00000 -0.00002 0.00005 0.00004 -3.12279
D20 0.01165 0.00000 -0.00001 0.00005 0.00004 0.01169
D21 -0.00528 0.00000 0.00001 0.00002 0.00002 -0.00525
D22 3.12920 0.00000 0.00001 0.00002 0.00003 3.12923
D23 0.00287 0.00000 0.00000 0.00001 0.00000 0.00287
D24 3.14000 0.00000 0.00000 0.00003 0.00003 3.14003
D25 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110
D26 -0.00397 0.00000 0.00001 0.00002 0.00002 -0.00394
D27 0.00246 0.00000 0.00000 -0.00001 -0.00001 0.00244
D28 3.13835 0.00000 0.00000 -0.00001 -0.00002 3.13833
D29 -3.13198 0.00000 0.00000 -0.00002 -0.00002 -3.13200
D30 0.00391 0.00000 -0.00001 -0.00002 -0.00002 0.00389
D31 -0.00571 0.00000 0.00001 0.00000 0.00001 -0.00570
D32 3.13711 0.00000 0.00000 0.00002 0.00002 3.13712
D33 3.14036 0.00000 0.00000 -0.00002 -0.00002 3.14034
D34 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002
D35 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304
D36 -3.13977 0.00000 0.00000 -0.00001 -0.00001 -3.13979
D37 -3.13282 0.00000 0.00000 0.00001 0.00000 -3.13282
D38 0.00755 0.00000 0.00000 -0.00001 -0.00001 0.00754
D39 -3.11589 0.00000 -0.00005 0.00002 -0.00003 -3.11592
D40 0.02217 0.00000 -0.00004 -0.00001 -0.00005 0.02212
D41 -0.00147 0.00000 -0.00001 0.00001 0.00000 -0.00148
D42 3.13658 0.00000 0.00001 -0.00003 -0.00002 3.13656
D43 3.10859 0.00000 0.00005 -0.00002 0.00003 3.10862
D44 -0.04911 0.00000 0.00005 -0.00002 0.00003 -0.04908
D45 -0.00597 0.00000 0.00001 0.00000 0.00000 -0.00596
D46 3.11952 0.00000 0.00001 -0.00001 0.00000 3.11952
D47 0.00614 0.00000 0.00000 -0.00001 0.00000 0.00614
D48 3.14052 0.00000 0.00002 -0.00003 -0.00001 3.14051
D49 -3.13188 0.00000 -0.00001 0.00003 0.00002 -3.13187
D50 0.00249 0.00000 0.00000 0.00001 0.00001 0.00250
D51 0.00877 0.00000 0.00000 0.00000 -0.00001 0.00876
D52 3.14032 0.00000 -0.00001 0.00002 0.00001 3.14033
D53 -3.11656 0.00000 0.00000 0.00000 0.00000 -3.11656
D54 0.01498 0.00000 -0.00001 0.00002 0.00002 0.01500
D55 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337
D56 3.14048 0.00000 0.00001 0.00000 0.00000 3.14048
D57 -3.13771 0.00000 -0.00001 0.00002 0.00001 -3.13770
D58 0.00613 0.00000 0.00000 0.00002 0.00002 0.00615
D59 -0.00406 0.00000 0.00000 0.00001 0.00000 -0.00406
D60 3.13528 0.00000 -0.00001 0.00001 0.00000 3.13528
D61 -3.13557 0.00000 0.00000 -0.00001 -0.00001 -3.13558
D62 0.00377 0.00000 0.00000 -0.00001 -0.00002 0.00376
Item Value Threshold Converged?
Maximum Force 0.000059 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.000910 0.001800 YES
RMS Displacement 0.000245 0.001200 YES
Predicted change in Energy=-1.102794D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3231 -DE/DX = 0.0 !
! R2 R(1,4) 1.3989 -DE/DX = 0.0 !
! R3 R(2,3) 1.4379 -DE/DX = 0.0 !
! R4 R(2,7) 1.4729 -DE/DX = 0.0 !
! R5 R(3,5) 1.3649 -DE/DX = 0.0 !
! R6 R(3,18) 1.4701 -DE/DX = 0.0 !
! R7 R(4,6) 2.063 -DE/DX = 0.0 !
! R8 R(5,6) 1.0801 -DE/DX = 0.0 !
! R9 R(7,8) 1.4029 -DE/DX = 0.0 !
! R10 R(7,9) 1.4027 -DE/DX = 0.0 !
! R11 R(8,10) 1.394 -DE/DX = 0.0 !
! R12 R(8,11) 1.0845 -DE/DX = 0.0 !
! R13 R(9,12) 1.3944 -DE/DX = 0.0 !
! R14 R(9,13) 1.0841 -DE/DX = 0.0 !
! R15 R(10,14) 1.3971 -DE/DX = 0.0 !
! R16 R(10,15) 1.0854 -DE/DX = 0.0 !
! R17 R(12,14) 1.3969 -DE/DX = 0.0 !
! R18 R(12,16) 1.0854 -DE/DX = 0.0 !
! R19 R(14,17) 1.0854 -DE/DX = 0.0 !
! R20 R(18,19) 1.4041 -DE/DX = 0.0 !
! R21 R(18,20) 1.4031 -DE/DX = 0.0 !
! R22 R(19,21) 1.3938 -DE/DX = 0.0 !
! R23 R(19,22) 1.0846 -DE/DX = 0.0 !
! R24 R(20,23) 1.3952 -DE/DX = 0.0 !
! R25 R(20,24) 1.086 -DE/DX = 0.0 !
! R26 R(21,25) 1.3975 -DE/DX = 0.0 !
! R27 R(21,26) 1.0854 -DE/DX = 0.0 !
! R28 R(23,25) 1.3962 -DE/DX = 0.0 !
! R29 R(23,27) 1.0855 -DE/DX = 0.0 !
! R30 R(25,28) 1.0853 -DE/DX = 0.0 !
! A1 A(2,1,4) 105.8312 -DE/DX = 0.0 !
! A2 A(1,2,3) 111.6265 -DE/DX = 0.0 !
! A3 A(1,2,7) 119.2395 -DE/DX = 0.0 !
! A4 A(3,2,7) 129.1269 -DE/DX = 0.0 !
! A5 A(2,3,5) 102.8019 -DE/DX = 0.0 !
! A6 A(2,3,18) 129.9948 -DE/DX = 0.0 !
! A7 A(5,3,18) 127.1628 -DE/DX = 0.0 !
! A8 A(2,7,8) 119.885 -DE/DX = 0.0 !
! A9 A(2,7,9) 120.6008 -DE/DX = 0.0 !
! A10 A(8,7,9) 119.4998 -DE/DX = 0.0 !
! A11 A(7,8,10) 120.1493 -DE/DX = 0.0 !
! A12 A(7,8,11) 119.0361 -DE/DX = 0.0 !
! A13 A(10,8,11) 120.8145 -DE/DX = 0.0 !
! A14 A(7,9,12) 120.108 -DE/DX = 0.0 !
! A15 A(7,9,13) 119.7155 -DE/DX = 0.0 !
! A16 A(12,9,13) 120.1752 -DE/DX = 0.0 !
! A17 A(8,10,14) 120.1889 -DE/DX = 0.0 !
! A18 A(8,10,15) 119.7134 -DE/DX = 0.0 !
! A19 A(14,10,15) 120.0972 -DE/DX = 0.0 !
! A20 A(9,12,14) 120.2199 -DE/DX = 0.0 !
! A21 A(9,12,16) 119.6565 -DE/DX = 0.0 !
! A22 A(14,12,16) 120.1228 -DE/DX = 0.0 !
! A23 A(10,14,12) 119.8329 -DE/DX = 0.0 !
! A24 A(10,14,17) 120.0902 -DE/DX = 0.0 !
! A25 A(12,14,17) 120.0768 -DE/DX = 0.0 !
! A26 A(3,18,19) 120.756 -DE/DX = 0.0 !
! A27 A(3,18,20) 120.2318 -DE/DX = 0.0 !
! A28 A(19,18,20) 118.9938 -DE/DX = 0.0 !
! A29 A(18,19,21) 120.3558 -DE/DX = 0.0 !
! A30 A(18,19,22) 119.4221 -DE/DX = 0.0 !
! A31 A(21,19,22) 120.2218 -DE/DX = 0.0 !
! A32 A(18,20,23) 120.5305 -DE/DX = 0.0 !
! A33 A(18,20,24) 119.262 -DE/DX = 0.0 !
! A34 A(23,20,24) 120.201 -DE/DX = 0.0 !
! A35 A(19,21,25) 120.2978 -DE/DX = 0.0 !
! A36 A(19,21,26) 119.6307 -DE/DX = 0.0 !
! A37 A(25,21,26) 120.0702 -DE/DX = 0.0 !
! A38 A(20,23,25) 120.1127 -DE/DX = 0.0 !
! A39 A(20,23,27) 119.7336 -DE/DX = 0.0 !
! A40 A(25,23,27) 120.1512 -DE/DX = 0.0 !
! A41 A(21,25,23) 119.7072 -DE/DX = 0.0 !
! A42 A(21,25,28) 120.1465 -DE/DX = 0.0 !
! A43 A(23,25,28) 120.1461 -DE/DX = 0.0 !
! A44 L(3,5,6,2,-1) 212.2563 -DE/DX = 0.0001 !
! A45 L(3,5,6,2,-2) 12.0657 -DE/DX = 0.0 !
! D1 D(4,1,2,3) -0.3578 -DE/DX = 0.0 !
! D2 D(4,1,2,7) -179.4765 -DE/DX = 0.0 !
! D3 D(1,2,3,5) 0.1718 -DE/DX = 0.0 !
! D4 D(1,2,3,18) 177.9476 -DE/DX = 0.0 !
! D5 D(7,2,3,5) 179.1804 -DE/DX = 0.0 !
! D6 D(7,2,3,18) -3.0438 -DE/DX = 0.0 !
! D7 D(1,2,7,8) -36.0727 -DE/DX = 0.0 !
! D8 D(1,2,7,9) 142.5443 -DE/DX = 0.0 !
! D9 D(3,2,7,8) 144.9834 -DE/DX = 0.0 !
! D10 D(3,2,7,9) -36.3995 -DE/DX = 0.0 !
! D11 D(2,3,18,19) -42.5453 -DE/DX = 0.0 !
! D12 D(2,3,18,20) 139.0314 -DE/DX = 0.0 !
! D13 D(5,3,18,19) 134.7328 -DE/DX = 0.0 !
! D14 D(5,3,18,20) -43.6905 -DE/DX = 0.0 !
! D15 D(2,7,8,10) 178.7823 -DE/DX = 0.0 !
! D16 D(2,7,8,11) -1.0838 -DE/DX = 0.0 !
! D17 D(9,7,8,10) 0.15 -DE/DX = 0.0 !
! D18 D(9,7,8,11) -179.7161 -DE/DX = 0.0 !
! D19 D(2,7,9,12) -178.9246 -DE/DX = 0.0 !
! D20 D(2,7,9,13) 0.6674 -DE/DX = 0.0 !
! D21 D(8,7,9,12) -0.3023 -DE/DX = 0.0 !
! D22 D(8,7,9,13) 179.2897 -DE/DX = 0.0 !
! D23 D(7,8,10,14) 0.1644 -DE/DX = 0.0 !
! D24 D(7,8,10,15) 179.909 -DE/DX = 0.0 !
! D25 D(11,8,10,14) -179.9719 -DE/DX = 0.0 !
! D26 D(11,8,10,15) -0.2273 -DE/DX = 0.0 !
! D27 D(7,9,12,14) 0.1409 -DE/DX = 0.0 !
! D28 D(7,9,12,16) 179.8141 -DE/DX = 0.0 !
! D29 D(13,9,12,14) -179.4492 -DE/DX = 0.0 !
! D30 D(13,9,12,16) 0.224 -DE/DX = 0.0 !
! D31 D(8,10,14,12) -0.3271 -DE/DX = 0.0 !
! D32 D(8,10,14,17) 179.743 -DE/DX = 0.0 !
! D33 D(15,10,14,12) 179.9293 -DE/DX = 0.0 !
! D34 D(15,10,14,17) -0.0006 -DE/DX = 0.0 !
! D35 D(9,12,14,10) 0.1743 -DE/DX = 0.0 !
! D36 D(9,12,14,17) -179.8958 -DE/DX = 0.0 !
! D37 D(16,12,14,10) -179.4973 -DE/DX = 0.0 !
! D38 D(16,12,14,17) 0.4326 -DE/DX = 0.0 !
! D39 D(3,18,19,21) -178.5271 -DE/DX = 0.0 !
! D40 D(3,18,19,22) 1.2702 -DE/DX = 0.0 !
! D41 D(20,18,19,21) -0.0845 -DE/DX = 0.0 !
! D42 D(20,18,19,22) 179.7128 -DE/DX = 0.0 !
! D43 D(3,18,20,23) 178.109 -DE/DX = 0.0 !
! D44 D(3,18,20,24) -2.8139 -DE/DX = 0.0 !
! D45 D(19,18,20,23) -0.3419 -DE/DX = 0.0 !
! D46 D(19,18,20,24) 178.7352 -DE/DX = 0.0 !
! D47 D(18,19,21,25) 0.3519 -DE/DX = 0.0 !
! D48 D(18,19,21,26) 179.9385 -DE/DX = 0.0 !
! D49 D(22,19,21,25) -179.4437 -DE/DX = 0.0 !
! D50 D(22,19,21,26) 0.1428 -DE/DX = 0.0 !
! D51 D(18,20,23,25) 0.5025 -DE/DX = 0.0 !
! D52 D(18,20,23,27) 179.9269 -DE/DX = 0.0 !
! D53 D(24,20,23,25) -178.5659 -DE/DX = 0.0 !
! D54 D(24,20,23,27) 0.8585 -DE/DX = 0.0 !
! D55 D(19,21,25,23) -0.1929 -DE/DX = 0.0 !
! D56 D(19,21,25,28) 179.9362 -DE/DX = 0.0 !
! D57 D(26,21,25,23) -179.7777 -DE/DX = 0.0 !
! D58 D(26,21,25,28) 0.3514 -DE/DX = 0.0 !
! D59 D(20,23,25,21) -0.2327 -DE/DX = 0.0 !
! D60 D(20,23,25,28) 179.6382 -DE/DX = 0.0 !
! D61 D(27,23,25,21) -179.6547 -DE/DX = 0.0 !
! D62 D(27,23,25,28) 0.2162 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.382400 2.379352 -0.140238
2 6 0 -0.813644 1.186040 -0.083547
3 6 0 0.619722 1.284347 -0.026111
4 8 0 -0.332971 3.303958 -0.113226
5 6 0 0.831625 2.632523 -0.050311
6 1 0 1.725725 3.236229 0.001853
7 6 0 -1.662614 -0.017395 -0.105856
8 6 0 -2.906959 -0.007095 0.541864
9 6 0 -1.251853 -1.168348 -0.794428
10 6 0 -3.725954 -1.134413 0.502771
11 1 0 -3.219068 0.888354 1.068082
12 6 0 -2.073738 -2.294281 -0.827604
13 1 0 -0.296003 -1.176145 -1.305929
14 6 0 -3.310590 -2.281271 -0.178517
15 1 0 -4.686659 -1.119201 1.007621
16 1 0 -1.749961 -3.179884 -1.365141
17 1 0 -3.947788 -3.159626 -0.204414
18 6 0 1.635544 0.227588 0.085966
19 6 0 1.454171 -0.852442 0.964653
20 6 0 2.819336 0.303251 -0.663449
21 6 0 2.436443 -1.833722 1.086837
22 1 0 0.543768 -0.915334 1.550811
23 6 0 3.804775 -0.675674 -0.532622
24 1 0 2.955212 1.125541 -1.359635
25 6 0 3.615133 -1.748125 0.340966
26 1 0 2.284423 -2.663036 1.770445
27 1 0 4.715104 -0.605004 -1.119605
28 1 0 4.378827 -2.513053 0.438796
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.323137 0.000000
3 C 2.284853 1.437881 0.000000
4 O 1.398902 2.171982 2.234735 0.000000
5 C 2.230267 2.190965 1.364942 1.345759 0.000000
6 H 3.227208 3.264807 2.243629 2.063022 1.080091
7 C 2.413317 1.472923 2.628677 3.577623 3.639557
8 C 2.912846 2.489313 3.798407 4.244718 4.614680
9 C 3.609873 2.498104 3.179437 4.616265 4.397865
10 C 4.272265 3.769591 5.001501 5.620580 5.938622
11 H 2.656400 2.683454 4.011281 3.944640 4.549840
12 C 4.774230 3.775459 4.550132 5.906004 5.772237
13 H 3.896236 2.709630 2.920704 4.636295 4.165823
14 C 5.043886 4.273875 5.308880 6.329713 6.428045
15 H 4.947280 4.637351 5.916361 6.306761 6.756191
16 H 5.704436 4.645478 5.228552 6.753914 6.494416
17 H 6.104557 5.359317 6.375173 7.406290 7.511027
18 C 3.713387 2.635505 1.470101 3.657702 2.539403
19 C 4.439753 3.224456 2.498757 4.650953 3.682757
20 C 4.715775 3.783405 2.491396 4.386802 3.122890
21 C 5.817153 4.588227 3.776438 5.958654 4.880153
22 H 4.174294 2.988222 2.707591 4.619537 3.903043
23 C 6.032738 4.999744 3.773963 5.756240 4.473970
24 H 4.676948 3.979489 2.694071 4.136566 2.914608
25 C 6.499459 5.329503 4.278215 6.427858 5.204911
26 H 6.520888 5.277376 4.645501 6.782624 5.785216
27 H 6.858943 5.903246 4.640855 6.463424 5.167822
28 H 7.580412 6.396709 5.363512 7.506223 6.268877
6 7 8 9 10
6 H 0.000000
7 C 4.698778 0.000000
8 C 5.680892 1.402870 0.000000
9 C 5.375904 1.402694 2.423543 0.000000
10 C 7.005301 2.423949 1.393960 2.793753 0.000000
11 H 5.576768 2.149665 1.084503 3.401309 2.160577
12 C 6.760952 2.423665 2.793012 1.394389 2.417646
13 H 5.026602 2.156502 3.405599 1.084132 3.877848
14 C 7.472604 2.801114 2.419451 2.419988 1.397128
15 H 7.816650 3.405681 2.149661 3.879135 1.085384
16 H 7.423987 3.405109 3.878389 2.149442 3.402587
17 H 8.552091 3.886560 3.402749 3.403141 2.156574
18 C 3.011167 3.312802 4.571351 3.325777 5.547471
19 C 4.209270 3.399653 4.462378 3.242951 5.208314
20 C 3.200152 4.527869 5.859996 4.330975 6.802042
21 C 5.233232 4.639377 5.673227 4.193495 6.229390
22 H 4.586041 2.901545 3.708152 2.964526 4.401921
23 C 4.462185 5.523386 6.829999 5.087313 7.615403
24 H 2.796478 4.919611 6.266068 4.825016 7.294788
25 C 5.341222 5.572225 6.753461 5.031184 7.368473
26 H 6.183962 5.108720 5.959352 4.617132 6.329954
27 H 4.994910 6.484462 7.823926 6.002305 8.611843
28 H 6.346977 6.559265 7.705395 5.918921 8.221448
11 12 13 14 15
11 H 0.000000
12 C 3.877444 0.000000
13 H 4.294460 2.153918 0.000000
14 C 3.407184 1.396884 3.402954 0.000000
15 H 2.487520 3.402385 4.963227 2.156594 0.000000
16 H 4.962802 1.085389 2.476382 2.156651 4.301234
17 H 4.305394 2.156212 4.299193 1.085449 2.485618
18 C 4.996841 4.577468 2.763823 5.552348 6.529437
19 C 4.988008 4.211559 2.885037 5.104051 6.146772
20 C 6.308952 5.542229 3.508096 6.670151 7.820219
21 C 6.276531 4.921273 3.691071 5.901678 7.159287
22 H 4.200625 3.796010 2.989014 4.439869 5.262508
23 C 7.371757 6.104410 4.202958 7.302859 8.641384
24 H 6.638659 6.104800 3.983848 7.229224 8.309089
25 C 7.361116 5.833275 4.282104 6.965612 8.352229
26 H 6.587419 5.087181 4.281766 5.937033 7.180621
27 H 8.364638 7.001950 5.046991 8.252714 9.653116
28 H 8.348267 6.579303 5.165794 7.717637 9.189637
16 17 18 19 20
16 H 0.000000
17 H 2.485587 0.000000
18 C 5.017791 6.536906 0.000000
19 C 4.594714 5.989238 1.404084 0.000000
20 C 5.788185 7.615524 1.403108 2.418682 0.000000
21 C 5.034911 6.647086 2.427382 1.393807 2.788685
22 H 4.346511 5.318997 2.154998 1.084605 3.400898
23 C 6.149735 8.147390 2.429834 2.792565 1.395170
24 H 6.377724 8.206619 2.153510 3.401155 1.085955
25 C 5.809042 7.712817 2.808423 2.420949 2.418737
26 H 5.135687 6.556456 3.407964 2.148690 3.874124
27 H 6.963287 9.077960 3.410323 3.878021 2.151032
28 H 6.423464 8.376412 3.893739 3.404081 3.402723
21 22 23 24 25
21 C 0.000000
22 H 2.154280 0.000000
23 C 2.415793 3.877150 0.000000
24 H 3.874479 4.295454 2.156405 0.000000
25 C 1.397485 3.404489 1.396163 3.403748 0.000000
26 H 1.085445 2.476404 3.400764 4.959907 2.156679
27 H 3.401534 4.962607 1.085469 2.479844 2.156369
28 H 2.157384 4.300808 2.156189 4.301210 1.085317
26 27 28
26 H 0.000000
27 H 4.300709 0.000000
28 H 2.486425 2.486433 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.233785 2.503532 -0.038133
2 6 0 -0.734624 1.278181 -0.031542
3 6 0 0.702312 1.291576 0.018829
4 8 0 -0.132565 3.364501 0.016424
5 6 0 0.991614 2.625255 0.044767
6 1 0 1.919362 3.174056 0.113317
7 6 0 -1.651804 0.127342 -0.093605
8 6 0 -2.890023 0.184109 0.563384
9 6 0 -1.311879 -1.017800 -0.828893
10 6 0 -3.772972 -0.891870 0.487244
11 1 0 -3.147085 1.074976 1.125898
12 6 0 -2.197601 -2.092461 -0.899046
13 1 0 -0.360803 -1.060751 -1.347499
14 6 0 -3.428176 -2.033474 -0.240643
15 1 0 -4.728502 -0.840985 0.999525
16 1 0 -1.928382 -2.973738 -1.472581
17 1 0 -4.115180 -2.872058 -0.295416
18 6 0 1.655969 0.174588 0.082635
19 6 0 1.417168 -0.926440 0.920588
20 6 0 2.838163 0.210999 -0.672218
21 6 0 2.341745 -1.966593 0.997641
22 1 0 0.507775 -0.959515 1.510739
23 6 0 3.766083 -0.827322 -0.586461
24 1 0 3.017620 1.050456 -1.337352
25 6 0 3.519439 -1.920116 0.246749
26 1 0 2.145698 -2.811642 1.650059
27 1 0 4.675848 -0.786453 -1.177138
28 1 0 4.238175 -2.730922 0.309412
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6768666 0.3912682 0.2669701
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.82862 -14.89924 -10.69929 -10.67428 -10.64929
Alpha occ. eigenvalues -- -10.64468 -10.64357 -10.63619 -10.63525 -10.63474
Alpha occ. eigenvalues -- -10.63401 -10.63371 -10.63347 -10.63342 -10.63198
Alpha occ. eigenvalues -- -10.63163 -10.63084 -1.28349 -1.01111 -0.98771
Alpha occ. eigenvalues -- -0.96920 -0.92508 -0.86790 -0.86325 -0.85987
Alpha occ. eigenvalues -- -0.85058 -0.73443 -0.72646 -0.70503 -0.69995
Alpha occ. eigenvalues -- -0.67276 -0.65363 -0.62254 -0.59176 -0.57347
Alpha occ. eigenvalues -- -0.54750 -0.54545 -0.53518 -0.52182 -0.51958
Alpha occ. eigenvalues -- -0.49712 -0.49581 -0.49308 -0.48289 -0.46674
Alpha occ. eigenvalues -- -0.43335 -0.43042 -0.41881 -0.41434 -0.41190
Alpha occ. eigenvalues -- -0.40891 -0.37475 -0.35986 -0.32524 -0.29653
Alpha occ. eigenvalues -- -0.28738 -0.27848 -0.26602
Alpha virt. eigenvalues -- 0.02202 0.03258 0.04482 0.06129 0.07823
Alpha virt. eigenvalues -- 0.14729 0.15186 0.15279 0.17673 0.20153
Alpha virt. eigenvalues -- 0.20420 0.20549 0.21470 0.22209 0.23203
Alpha virt. eigenvalues -- 0.23679 0.24290 0.24447 0.24618 0.26083
Alpha virt. eigenvalues -- 0.28711 0.33295 0.34260 0.36067 0.36571
Alpha virt. eigenvalues -- 0.37194 0.37756 0.38790 0.40058 0.41262
Alpha virt. eigenvalues -- 0.42879 0.45024 0.48811 0.51972 0.54097
Alpha virt. eigenvalues -- 0.56052 0.59099 0.60009 0.60150 0.61777
Alpha virt. eigenvalues -- 0.62432 0.63297 0.63658 0.64674 0.65092
Alpha virt. eigenvalues -- 0.66320 0.67066 0.67443 0.67953 0.68026
Alpha virt. eigenvalues -- 0.68382 0.69193 0.69502 0.70114 0.70315
Alpha virt. eigenvalues -- 0.70430 0.70812 0.72823 0.73567 0.73826
Alpha virt. eigenvalues -- 0.75272 0.76895 0.77619 0.78795 0.80847
Alpha virt. eigenvalues -- 0.82128 0.84955 0.87535 0.88807 0.89383
Alpha virt. eigenvalues -- 0.90660 0.91614 0.92676 0.93993 0.94396
Alpha virt. eigenvalues -- 0.94591 0.95053 0.95239 0.95799 0.98059
Alpha virt. eigenvalues -- 0.98887 1.00398 1.00843 1.01300 1.03454
Alpha virt. eigenvalues -- 1.04084 1.05976 1.06989 1.07566 1.08374
Alpha virt. eigenvalues -- 1.10463 1.11540 1.12938 1.13616 1.15847
Alpha virt. eigenvalues -- 1.18198 1.18727 1.21913 1.22807 1.23672
Alpha virt. eigenvalues -- 1.25867 1.26429 1.28330 1.29191 1.30913
Alpha virt. eigenvalues -- 1.36008 1.36441 1.38159 1.42229 1.46439
Alpha virt. eigenvalues -- 1.49051 1.51152 1.51596 1.52370 1.53788
Alpha virt. eigenvalues -- 1.54654 1.55360 1.55912 1.58345 1.58895
Alpha virt. eigenvalues -- 1.59552 1.60092 1.60337 1.60917 1.62020
Alpha virt. eigenvalues -- 1.62286 1.62480 1.65365 1.70961 1.77338
Alpha virt. eigenvalues -- 1.82364 1.85094 1.91858 1.92381 1.92963
Alpha virt. eigenvalues -- 1.94252 1.94886 1.95291 1.99305 2.01376
Alpha virt. eigenvalues -- 2.02509 2.04322 2.05281 2.06070 2.10200
Alpha virt. eigenvalues -- 2.11633 2.15632 2.17079 2.17396 2.19017
Alpha virt. eigenvalues -- 2.19260 2.23654 2.25231 2.26341 2.27123
Alpha virt. eigenvalues -- 2.27197 2.27794 2.28132 2.30812 2.33752
Alpha virt. eigenvalues -- 2.34799 2.35386 2.40007 2.40892 2.42442
Alpha virt. eigenvalues -- 2.43329 2.43841 2.44046 2.44585 2.47693
Alpha virt. eigenvalues -- 2.48268 2.51134 2.57804 2.62344 2.65931
Alpha virt. eigenvalues -- 2.68501 2.71788 2.73293 2.74091 2.76190
Alpha virt. eigenvalues -- 2.78699 2.78948 2.81665 2.83918 2.84907
Alpha virt. eigenvalues -- 2.85937 2.87132 2.88315 2.88546 2.89738
Alpha virt. eigenvalues -- 2.90680 2.94363 2.99066 2.99292 3.04489
Alpha virt. eigenvalues -- 3.11912 3.17070 3.26350 3.31302 3.41631
Alpha virt. eigenvalues -- 3.56309 3.59319 3.98941 4.25862 4.26129
Alpha virt. eigenvalues -- 4.26581 4.27638 4.29154 4.30481 4.32712
Alpha virt. eigenvalues -- 4.36386 4.40580 4.49173 4.50359 4.53006
Alpha virt. eigenvalues -- 4.56970 4.71260 4.86020 4.95028
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.836122 0.428250 -0.024485 0.161229 -0.117537 0.002942
2 C 0.428250 4.785121 0.457108 -0.085299 -0.061001 0.002983
3 C -0.024485 0.457108 4.997913 -0.026653 0.567414 -0.030712
4 O 0.161229 -0.085299 -0.026653 8.110976 0.245968 -0.030090
5 C -0.117537 -0.061001 0.567414 0.245968 4.903070 0.371286
6 H 0.002942 0.002983 -0.030712 -0.030090 0.371286 0.471720
7 C -0.080078 0.359252 -0.049576 0.004644 0.007091 -0.000080
8 C -0.004341 -0.040251 0.005616 -0.000033 -0.000165 0.000000
9 C 0.002242 -0.039522 -0.009903 -0.000073 0.000109 0.000000
10 C 0.000358 0.004984 -0.000117 0.000000 0.000004 0.000000
11 H 0.006806 -0.006615 0.000132 -0.000157 0.000052 0.000000
12 C -0.000096 0.004586 0.000233 0.000000 0.000002 0.000000
13 H 0.000022 -0.005675 0.000607 -0.000007 -0.000086 0.000000
14 C 0.000011 0.000507 0.000008 0.000000 0.000000 0.000000
15 H -0.000006 -0.000150 0.000001 0.000000 0.000000 0.000000
16 H 0.000000 -0.000161 -0.000001 0.000000 0.000000 0.000000
17 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000
18 C 0.008622 -0.036664 0.313524 0.004488 -0.065184 0.001834
19 C -0.000062 -0.007666 -0.043269 -0.000059 0.003204 -0.000007
20 C -0.000097 0.003669 -0.043333 -0.000009 -0.007155 0.001713
21 C 0.000000 0.000213 0.005507 0.000000 -0.000095 -0.000001
22 H -0.000042 0.000600 -0.005110 -0.000005 0.000079 0.000001
23 C 0.000000 -0.000104 0.005619 0.000000 0.000265 -0.000021
24 H -0.000003 0.000080 -0.004283 -0.000048 0.003835 0.000731
25 C 0.000000 0.000011 0.000574 0.000000 0.000019 0.000000
26 H 0.000000 -0.000003 -0.000172 0.000000 0.000001 0.000000
27 H 0.000000 0.000001 -0.000161 0.000000 -0.000006 0.000000
28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 N -0.080078 -0.004341 0.002242 0.000358 0.006806 -0.000096
2 C 0.359252 -0.040251 -0.039522 0.004984 -0.006615 0.004586
3 C -0.049576 0.005616 -0.009903 -0.000117 0.000132 0.000233
4 O 0.004644 -0.000033 -0.000073 0.000000 -0.000157 0.000000
5 C 0.007091 -0.000165 0.000109 0.000004 0.000052 0.000002
6 H -0.000080 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 4.763347 0.547108 0.549713 -0.030872 -0.035911 -0.028769
8 C 0.547108 4.927437 -0.056626 0.529121 0.369563 -0.037551
9 C 0.549713 -0.056626 4.942212 -0.038354 0.004260 0.540522
10 C -0.030872 0.529121 -0.038354 4.882233 -0.036248 -0.035610
11 H -0.035911 0.369563 0.004260 -0.036248 0.506782 0.000182
12 C -0.028769 -0.037551 0.540522 -0.035610 0.000182 4.864260
13 H -0.038006 0.004100 0.366370 0.000185 -0.000129 -0.033499
14 C -0.028570 -0.043883 -0.045125 0.555172 0.003442 0.558036
15 H 0.002767 -0.033573 0.000546 0.370342 -0.003335 0.003528
16 H 0.002685 0.000606 -0.034408 0.003479 0.000013 0.370545
17 H 0.000357 0.003636 0.003877 -0.037235 -0.000126 -0.037292
18 C -0.006316 -0.000002 -0.001471 -0.000006 -0.000018 0.000022
19 C -0.000780 -0.000250 -0.003873 -0.000003 0.000001 -0.000098
20 C 0.000200 0.000004 -0.000420 0.000000 0.000000 0.000001
21 C -0.000017 -0.000001 -0.000107 0.000000 0.000000 -0.000077
22 H 0.004367 0.000604 0.001155 -0.000007 0.000007 -0.000194
23 C -0.000005 0.000000 -0.000011 0.000000 0.000000 0.000001
24 H -0.000002 0.000000 0.000001 0.000000 0.000000 0.000000
25 C 0.000004 0.000000 0.000033 0.000000 0.000000 -0.000002
26 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000002
27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15 16 17 18
1 N 0.000022 0.000011 -0.000006 0.000000 0.000000 0.008622
2 C -0.005675 0.000507 -0.000150 -0.000161 0.000003 -0.036664
3 C 0.000607 0.000008 0.000001 -0.000001 0.000000 0.313524
4 O -0.000007 0.000000 0.000000 0.000000 0.000000 0.004488
5 C -0.000086 0.000000 0.000000 0.000000 0.000000 -0.065184
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001834
7 C -0.038006 -0.028570 0.002767 0.002685 0.000357 -0.006316
8 C 0.004100 -0.043883 -0.033573 0.000606 0.003636 -0.000002
9 C 0.366370 -0.045125 0.000546 -0.034408 0.003877 -0.001471
10 C 0.000185 0.555172 0.370342 0.003479 -0.037235 -0.000006
11 H -0.000129 0.003442 -0.003335 0.000013 -0.000126 -0.000018
12 C -0.033499 0.558036 0.003528 0.370545 -0.037292 0.000022
13 H 0.514708 0.003451 0.000013 -0.003346 -0.000132 0.004791
14 C 0.003451 4.852326 -0.037217 -0.036811 0.371534 0.000004
15 H 0.000013 -0.037217 0.534180 -0.000144 -0.003609 0.000000
16 H -0.003346 -0.036811 -0.000144 0.535451 -0.003603 -0.000003
17 H -0.000132 0.371534 -0.003609 -0.003603 0.537859 0.000000
18 C 0.004791 0.000004 0.000000 -0.000003 0.000000 4.778802
19 C 0.000543 0.000020 0.000000 0.000005 0.000000 0.548478
20 C 0.001153 0.000000 0.000000 0.000000 0.000000 0.558083
21 C -0.000272 -0.000002 0.000000 0.000003 0.000000 -0.028206
22 H -0.000083 -0.000031 0.000000 -0.000002 0.000000 -0.038642
23 C 0.000026 0.000000 0.000000 0.000000 0.000000 -0.031124
24 H 0.000016 0.000000 0.000000 0.000000 0.000000 -0.041096
25 C -0.000031 0.000000 0.000000 0.000000 0.000000 -0.028358
26 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.002630
27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002801
28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000346
19 20 21 22 23 24
1 N -0.000062 -0.000097 0.000000 -0.000042 0.000000 -0.000003
2 C -0.007666 0.003669 0.000213 0.000600 -0.000104 0.000080
3 C -0.043269 -0.043333 0.005507 -0.005110 0.005619 -0.004283
4 O -0.000059 -0.000009 0.000000 -0.000005 0.000000 -0.000048
5 C 0.003204 -0.007155 -0.000095 0.000079 0.000265 0.003835
6 H -0.000007 0.001713 -0.000001 0.000001 -0.000021 0.000731
7 C -0.000780 0.000200 -0.000017 0.004367 -0.000005 -0.000002
8 C -0.000250 0.000004 -0.000001 0.000604 0.000000 0.000000
9 C -0.003873 -0.000420 -0.000107 0.001155 -0.000011 0.000001
10 C -0.000003 0.000000 0.000000 -0.000007 0.000000 0.000000
11 H 0.000001 0.000000 0.000000 0.000007 0.000000 0.000000
12 C -0.000098 0.000001 -0.000077 -0.000194 0.000001 0.000000
13 H 0.000543 0.001153 -0.000272 -0.000083 0.000026 0.000016
14 C 0.000020 0.000000 -0.000002 -0.000031 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000005 0.000000 0.000003 -0.000002 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 C 0.548478 0.558083 -0.028206 -0.038642 -0.031124 -0.041096
19 C 4.940945 -0.052868 0.538089 0.367399 -0.038628 0.004530
20 C -0.052868 4.942722 -0.039287 0.004188 0.532134 0.365955
21 C 0.538089 -0.039287 4.865897 -0.034127 -0.035615 0.000155
22 H 0.367399 0.004188 -0.034127 0.517738 0.000192 -0.000140
23 C -0.038628 0.532134 -0.035615 0.000192 4.869251 -0.035265
24 H 0.004530 0.365955 0.000155 -0.000140 -0.035265 0.540331
25 C -0.045661 -0.046135 0.556468 0.003483 0.560477 0.003663
26 H -0.033740 0.000619 0.370016 -0.003396 0.003488 0.000014
27 H 0.000528 -0.033882 0.003536 0.000013 0.369497 -0.003676
28 H 0.003816 0.003780 -0.037136 -0.000132 -0.037296 -0.000138
25 26 27 28
1 N 0.000000 0.000000 0.000000 0.000000
2 C 0.000011 -0.000003 0.000001 0.000000
3 C 0.000574 -0.000172 -0.000161 0.000000
4 O 0.000000 0.000000 0.000000 0.000000
5 C 0.000019 0.000001 -0.000006 0.000000
6 H 0.000000 0.000000 0.000000 0.000000
7 C 0.000004 -0.000002 0.000000 0.000000
8 C 0.000000 0.000000 0.000000 0.000000
9 C 0.000033 0.000000 0.000000 0.000000
10 C 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000
12 C -0.000002 0.000002 0.000000 0.000000
13 H -0.000031 -0.000002 0.000000 0.000000
14 C 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000
18 C -0.028358 0.002630 0.002801 0.000346
19 C -0.045661 -0.033740 0.000528 0.003816
20 C -0.046135 0.000619 -0.033882 0.003780
21 C 0.556468 0.370016 0.003536 -0.037136
22 H 0.003483 -0.003396 0.000013 -0.000132
23 C 0.560477 0.003488 0.369497 -0.037296
24 H 0.003663 0.000014 -0.003676 -0.000138
25 C 4.855461 -0.036918 -0.036686 0.371537
26 H -0.036918 0.534482 -0.000146 -0.003575
27 H -0.036686 -0.000146 0.536504 -0.003604
28 H 0.371537 -0.003575 -0.003604 0.537976
Mulliken atomic charges:
1
1 N -0.219856
2 C 0.235744
3 C -0.116478
4 O -0.384873
5 C 0.148831
6 H 0.207700
7 C 0.057449
8 C -0.171120
9 C -0.181148
10 C -0.167425
11 H 0.191300
12 C -0.168731
13 H 0.185284
14 C -0.152874
15 H 0.166658
16 H 0.165694
17 H 0.164732
18 C 0.052667
19 C -0.180594
20 C -0.191032
21 C -0.164941
22 H 0.182088
23 C -0.162882
24 H 0.165339
25 C -0.157939
26 H 0.166704
27 H 0.165281
28 H 0.164425
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N -0.219856
2 C 0.235744
3 C -0.116478
4 O -0.384873
5 C 0.356531
7 C 0.057449
8 C 0.020180
9 C 0.004136
10 C -0.000767
12 C -0.003037
14 C 0.011859
18 C 0.052667
19 C 0.001494
20 C -0.025693
21 C 0.001763
23 C 0.002398
25 C 0.006485
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 4026.7001
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 2.0649 Y= -2.7394 Z= 0.1912 Tot= 3.4358
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -86.6632 YY= -97.3465 ZZ= -97.2120
XY= 8.1953 XZ= -5.1063 YZ= 0.2961
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 7.0774 YY= -3.6059 ZZ= -3.4714
XY= 8.1953 XZ= -5.1063 YZ= 0.2961
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.4903 YYY= -25.5892 ZZZ= 0.6663 XYY= 26.3971
XXY= -16.7955 XXZ= 0.7206 XZZ= 0.8409 YZZ= 3.1613
YYZ= 1.3666 XYZ= -9.4174
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3137.1796 YYYY= -1815.1568 ZZZZ= -316.6500 XXXY= 20.3045
XXXZ= -130.1082 YYYX= 88.4546 YYYZ= 5.2176 ZZZX= -12.8614
ZZZY= -2.3602 XXYY= -773.7445 XXZZ= -629.1425 YYZZ= -340.1988
XXYZ= 0.8587 YYXZ= 22.2811 ZZXY= -4.3611
N-N= 1.074055719453D+03 E-N=-3.790964402940D+03 KE= 7.018701371244D+02
1\1\GINC-OC7\FOpt\RB2PLYPD-FC\6-31G(d)\C15H11N1O1\HABERHAUER\22-Mar-20
15\0\\# opt 6-31g(d) rb2plypd=fc freq\\xxx\\0,1\N,-1.3824000872,2.3793
520865,-0.1402378135\C,-0.8136442589,1.1860402351,-0.0835468848\C,0.61
9721593,1.2843472489,-0.0261109342\O,-0.3329710822,3.3039581816,-0.113
2263397\C,0.8316250438,2.6325232507,-0.0503114593\H,1.7257252658,3.236
229403,0.0018528576\C,-1.6626135099,-0.0173948126,-0.1058563593\C,-2.9
069588661,-0.0070954797,0.5418641067\C,-1.2518527789,-1.1683484046,-0.
794427803\C,-3.7259541002,-1.1344125762,0.5027713239\H,-3.2190677388,0
.8883536858,1.0680816223\C,-2.0737381238,-2.2942810107,-0.8276043772\H
,-0.2960033422,-1.1761453621,-1.3059294977\C,-3.3105899943,-2.28127100
17,-0.1785173576\H,-4.6866592401,-1.1192006462,1.0076213235\H,-1.74996
09494,-3.1798839226,-1.3651413396\H,-3.9477875844,-3.1596260306,-0.204
4137838\C,1.6355440922,0.2275883139,0.0859659554\C,1.454170909,-0.8524
416044,0.9646534678\C,2.8193364969,0.3032514107,-0.6634493861\C,2.4364
426418,-1.8337217916,1.0868374469\H,0.5437684758,-0.9153344112,1.55081
05589\C,3.8047746569,-0.6756739413,-0.5326222559\H,2.9552116608,1.1255
414768,-1.3596349528\C,3.6151334131,-1.7481248403,0.3409657781\H,2.284
4228101,-2.6630359235,1.7704448686\H,4.7151040703,-0.6050041545,-1.119
6049728\H,4.3788265269,-2.5130533793,0.4387962076\\Version=EM64L-G09Re
vA.02\State=1-A\HF=-706.6625517\MP2=-707.4148399\RMSD=3.536e-09\RMSF=1
.277e-05\Dipole=0.8445172,-0.9356134,0.1160262\PG=C01 [X(C15H11N1O1)]\
\@
THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN.
TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF.
-- HINDU PROVERB
Job cpu time: 1 days 20 hours 54 minutes 3.7 seconds.
File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 8 Scr= 1
Normal termination of Gaussian 09 at Sun Mar 22 18:52:18 2015.
Link1: Proceeding to internal job step number 2.
----------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB2PLYPD(FC)/6-31G(d)
Freq
----------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,74=-49,116=1/1,2,3;
4/5=101/1;
5/5=2,98=1/2;
8/6=3,8=1,10=2,19=11,30=-1/1;
9/15=3,16=-3/6;
11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10;
10/6=2,21=1/2;
8/6=4,8=1,10=2,19=11,30=-1/11,4;
10/5=1,20=4/2;
11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12;
6/7=2,8=2,9=2,10=2/1;
7/8=1,10=1,12=2,25=1,44=2/1,2,3,16;
1/10=4,30=1/3;
99//99;
---
xxx
---
Redundant internal coordinates taken from checkpoint file:
/scratch/g09/Gau-28268.chk
Charge = 0 Multiplicity = 1
N,0,-1.3824000872,2.3793520865,-0.1402378135
C,0,-0.8136442589,1.1860402351,-0.0835468848
C,0,0.619721593,1.2843472489,-0.0261109342
O,0,-0.3329710822,3.3039581816,-0.1132263397
C,0,0.8316250438,2.6325232507,-0.0503114593
H,0,1.7257252658,3.236229403,0.0018528576
C,0,-1.6626135099,-0.0173948126,-0.1058563593
C,0,-2.9069588661,-0.0070954797,0.5418641067
C,0,-1.2518527789,-1.1683484046,-0.794427803
C,0,-3.7259541002,-1.1344125762,0.5027713239
H,0,-3.2190677388,0.8883536858,1.0680816223
C,0,-2.0737381238,-2.2942810107,-0.8276043772
H,0,-0.2960033422,-1.1761453621,-1.3059294977
C,0,-3.3105899943,-2.2812710017,-0.1785173576
H,0,-4.6866592401,-1.1192006462,1.0076213235
H,0,-1.7499609494,-3.1798839226,-1.3651413396
H,0,-3.9477875844,-3.1596260306,-0.2044137838
C,0,1.6355440922,0.2275883139,0.0859659554
C,0,1.454170909,-0.8524416044,0.9646534678
C,0,2.8193364969,0.3032514107,-0.6634493861
C,0,2.4364426418,-1.8337217916,1.0868374469
H,0,0.5437684758,-0.9153344112,1.5508105589
C,0,3.8047746569,-0.6756739413,-0.5326222559
H,0,2.9552116608,1.1255414768,-1.3596349528
C,0,3.6151334131,-1.7481248403,0.3409657781
H,0,2.2844228101,-2.6630359235,1.7704448686
H,0,4.7151040703,-0.6050041545,-1.1196049728
H,0,4.3788265269,-2.5130533793,0.4387962076
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3231 calculate D2E/DX2 analytically !
! R2 R(1,4) 1.3989 calculate D2E/DX2 analytically !
! R3 R(2,3) 1.4379 calculate D2E/DX2 analytically !
! R4 R(2,7) 1.4729 calculate D2E/DX2 analytically !
! R5 R(3,5) 1.3649 calculate D2E/DX2 analytically !
! R6 R(3,18) 1.4701 calculate D2E/DX2 analytically !
! R7 R(4,6) 2.063 calculate D2E/DX2 analytically !
! R8 R(5,6) 1.0801 calculate D2E/DX2 analytically !
! R9 R(7,8) 1.4029 calculate D2E/DX2 analytically !
! R10 R(7,9) 1.4027 calculate D2E/DX2 analytically !
! R11 R(8,10) 1.394 calculate D2E/DX2 analytically !
! R12 R(8,11) 1.0845 calculate D2E/DX2 analytically !
! R13 R(9,12) 1.3944 calculate D2E/DX2 analytically !
! R14 R(9,13) 1.0841 calculate D2E/DX2 analytically !
! R15 R(10,14) 1.3971 calculate D2E/DX2 analytically !
! R16 R(10,15) 1.0854 calculate D2E/DX2 analytically !
! R17 R(12,14) 1.3969 calculate D2E/DX2 analytically !
! R18 R(12,16) 1.0854 calculate D2E/DX2 analytically !
! R19 R(14,17) 1.0854 calculate D2E/DX2 analytically !
! R20 R(18,19) 1.4041 calculate D2E/DX2 analytically !
! R21 R(18,20) 1.4031 calculate D2E/DX2 analytically !
! R22 R(19,21) 1.3938 calculate D2E/DX2 analytically !
! R23 R(19,22) 1.0846 calculate D2E/DX2 analytically !
! R24 R(20,23) 1.3952 calculate D2E/DX2 analytically !
! R25 R(20,24) 1.086 calculate D2E/DX2 analytically !
! R26 R(21,25) 1.3975 calculate D2E/DX2 analytically !
! R27 R(21,26) 1.0854 calculate D2E/DX2 analytically !
! R28 R(23,25) 1.3962 calculate D2E/DX2 analytically !
! R29 R(23,27) 1.0855 calculate D2E/DX2 analytically !
! R30 R(25,28) 1.0853 calculate D2E/DX2 analytically !
! A1 A(2,1,4) 105.8312 calculate D2E/DX2 analytically !
! A2 A(1,2,3) 111.6265 calculate D2E/DX2 analytically !
! A3 A(1,2,7) 119.2395 calculate D2E/DX2 analytically !
! A4 A(3,2,7) 129.1269 calculate D2E/DX2 analytically !
! A5 A(2,3,5) 102.8019 calculate D2E/DX2 analytically !
! A6 A(2,3,18) 129.9948 calculate D2E/DX2 analytically !
! A7 A(5,3,18) 127.1628 calculate D2E/DX2 analytically !
! A8 A(2,7,8) 119.885 calculate D2E/DX2 analytically !
! A9 A(2,7,9) 120.6008 calculate D2E/DX2 analytically !
! A10 A(8,7,9) 119.4998 calculate D2E/DX2 analytically !
! A11 A(7,8,10) 120.1493 calculate D2E/DX2 analytically !
! A12 A(7,8,11) 119.0361 calculate D2E/DX2 analytically !
! A13 A(10,8,11) 120.8145 calculate D2E/DX2 analytically !
! A14 A(7,9,12) 120.108 calculate D2E/DX2 analytically !
! A15 A(7,9,13) 119.7155 calculate D2E/DX2 analytically !
! A16 A(12,9,13) 120.1752 calculate D2E/DX2 analytically !
! A17 A(8,10,14) 120.1889 calculate D2E/DX2 analytically !
! A18 A(8,10,15) 119.7134 calculate D2E/DX2 analytically !
! A19 A(14,10,15) 120.0972 calculate D2E/DX2 analytically !
! A20 A(9,12,14) 120.2199 calculate D2E/DX2 analytically !
! A21 A(9,12,16) 119.6565 calculate D2E/DX2 analytically !
! A22 A(14,12,16) 120.1228 calculate D2E/DX2 analytically !
! A23 A(10,14,12) 119.8329 calculate D2E/DX2 analytically !
! A24 A(10,14,17) 120.0902 calculate D2E/DX2 analytically !
! A25 A(12,14,17) 120.0768 calculate D2E/DX2 analytically !
! A26 A(3,18,19) 120.756 calculate D2E/DX2 analytically !
! A27 A(3,18,20) 120.2318 calculate D2E/DX2 analytically !
! A28 A(19,18,20) 118.9938 calculate D2E/DX2 analytically !
! A29 A(18,19,21) 120.3558 calculate D2E/DX2 analytically !
! A30 A(18,19,22) 119.4221 calculate D2E/DX2 analytically !
! A31 A(21,19,22) 120.2218 calculate D2E/DX2 analytically !
! A32 A(18,20,23) 120.5305 calculate D2E/DX2 analytically !
! A33 A(18,20,24) 119.262 calculate D2E/DX2 analytically !
! A34 A(23,20,24) 120.201 calculate D2E/DX2 analytically !
! A35 A(19,21,25) 120.2978 calculate D2E/DX2 analytically !
! A36 A(19,21,26) 119.6307 calculate D2E/DX2 analytically !
! A37 A(25,21,26) 120.0702 calculate D2E/DX2 analytically !
! A38 A(20,23,25) 120.1127 calculate D2E/DX2 analytically !
! A39 A(20,23,27) 119.7336 calculate D2E/DX2 analytically !
! A40 A(25,23,27) 120.1512 calculate D2E/DX2 analytically !
! A41 A(21,25,23) 119.7072 calculate D2E/DX2 analytically !
! A42 A(21,25,28) 120.1465 calculate D2E/DX2 analytically !
! A43 A(23,25,28) 120.1461 calculate D2E/DX2 analytically !
! A44 L(3,5,6,2,-1) 212.2563 calculate D2E/DX2 analytically !
! A45 L(3,5,6,2,-2) 12.0657 calculate D2E/DX2 analytically !
! D1 D(4,1,2,3) -0.3578 calculate D2E/DX2 analytically !
! D2 D(4,1,2,7) -179.4765 calculate D2E/DX2 analytically !
! D3 D(1,2,3,5) 0.1718 calculate D2E/DX2 analytically !
! D4 D(1,2,3,18) 177.9476 calculate D2E/DX2 analytically !
! D5 D(7,2,3,5) 179.1804 calculate D2E/DX2 analytically !
! D6 D(7,2,3,18) -3.0438 calculate D2E/DX2 analytically !
! D7 D(1,2,7,8) -36.0727 calculate D2E/DX2 analytically !
! D8 D(1,2,7,9) 142.5443 calculate D2E/DX2 analytically !
! D9 D(3,2,7,8) 144.9834 calculate D2E/DX2 analytically !
! D10 D(3,2,7,9) -36.3995 calculate D2E/DX2 analytically !
! D11 D(2,3,18,19) -42.5453 calculate D2E/DX2 analytically !
! D12 D(2,3,18,20) 139.0314 calculate D2E/DX2 analytically !
! D13 D(5,3,18,19) 134.7328 calculate D2E/DX2 analytically !
! D14 D(5,3,18,20) -43.6905 calculate D2E/DX2 analytically !
! D15 D(2,7,8,10) 178.7823 calculate D2E/DX2 analytically !
! D16 D(2,7,8,11) -1.0838 calculate D2E/DX2 analytically !
! D17 D(9,7,8,10) 0.15 calculate D2E/DX2 analytically !
! D18 D(9,7,8,11) -179.7161 calculate D2E/DX2 analytically !
! D19 D(2,7,9,12) -178.9246 calculate D2E/DX2 analytically !
! D20 D(2,7,9,13) 0.6674 calculate D2E/DX2 analytically !
! D21 D(8,7,9,12) -0.3023 calculate D2E/DX2 analytically !
! D22 D(8,7,9,13) 179.2897 calculate D2E/DX2 analytically !
! D23 D(7,8,10,14) 0.1644 calculate D2E/DX2 analytically !
! D24 D(7,8,10,15) 179.909 calculate D2E/DX2 analytically !
! D25 D(11,8,10,14) -179.9719 calculate D2E/DX2 analytically !
! D26 D(11,8,10,15) -0.2273 calculate D2E/DX2 analytically !
! D27 D(7,9,12,14) 0.1409 calculate D2E/DX2 analytically !
! D28 D(7,9,12,16) 179.8141 calculate D2E/DX2 analytically !
! D29 D(13,9,12,14) -179.4492 calculate D2E/DX2 analytically !
! D30 D(13,9,12,16) 0.224 calculate D2E/DX2 analytically !
! D31 D(8,10,14,12) -0.3271 calculate D2E/DX2 analytically !
! D32 D(8,10,14,17) 179.743 calculate D2E/DX2 analytically !
! D33 D(15,10,14,12) 179.9293 calculate D2E/DX2 analytically !
! D34 D(15,10,14,17) -0.0006 calculate D2E/DX2 analytically !
! D35 D(9,12,14,10) 0.1743 calculate D2E/DX2 analytically !
! D36 D(9,12,14,17) -179.8958 calculate D2E/DX2 analytically !
! D37 D(16,12,14,10) -179.4973 calculate D2E/DX2 analytically !
! D38 D(16,12,14,17) 0.4326 calculate D2E/DX2 analytically !
! D39 D(3,18,19,21) -178.5271 calculate D2E/DX2 analytically !
! D40 D(3,18,19,22) 1.2702 calculate D2E/DX2 analytically !
! D41 D(20,18,19,21) -0.0845 calculate D2E/DX2 analytically !
! D42 D(20,18,19,22) 179.7128 calculate D2E/DX2 analytically !
! D43 D(3,18,20,23) 178.109 calculate D2E/DX2 analytically !
! D44 D(3,18,20,24) -2.8139 calculate D2E/DX2 analytically !
! D45 D(19,18,20,23) -0.3419 calculate D2E/DX2 analytically !
! D46 D(19,18,20,24) 178.7352 calculate D2E/DX2 analytically !
! D47 D(18,19,21,25) 0.3519 calculate D2E/DX2 analytically !
! D48 D(18,19,21,26) 179.9385 calculate D2E/DX2 analytically !
! D49 D(22,19,21,25) -179.4437 calculate D2E/DX2 analytically !
! D50 D(22,19,21,26) 0.1428 calculate D2E/DX2 analytically !
! D51 D(18,20,23,25) 0.5025 calculate D2E/DX2 analytically !
! D52 D(18,20,23,27) 179.9269 calculate D2E/DX2 analytically !
! D53 D(24,20,23,25) -178.5659 calculate D2E/DX2 analytically !
! D54 D(24,20,23,27) 0.8585 calculate D2E/DX2 analytically !
! D55 D(19,21,25,23) -0.1929 calculate D2E/DX2 analytically !
! D56 D(19,21,25,28) 179.9362 calculate D2E/DX2 analytically !
! D57 D(26,21,25,23) -179.7777 calculate D2E/DX2 analytically !
! D58 D(26,21,25,28) 0.3514 calculate D2E/DX2 analytically !
! D59 D(20,23,25,21) -0.2327 calculate D2E/DX2 analytically !
! D60 D(20,23,25,28) 179.6382 calculate D2E/DX2 analytically !
! D61 D(27,23,25,21) -179.6547 calculate D2E/DX2 analytically !
! D62 D(27,23,25,28) 0.2162 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -1.382400 2.379352 -0.140238
2 6 0 -0.813644 1.186040 -0.083547
3 6 0 0.619722 1.284347 -0.026111
4 8 0 -0.332971 3.303958 -0.113226
5 6 0 0.831625 2.632523 -0.050311
6 1 0 1.725725 3.236229 0.001853
7 6 0 -1.662614 -0.017395 -0.105856
8 6 0 -2.906959 -0.007095 0.541864
9 6 0 -1.251853 -1.168348 -0.794428
10 6 0 -3.725954 -1.134413 0.502771
11 1 0 -3.219068 0.888354 1.068082
12 6 0 -2.073738 -2.294281 -0.827604
13 1 0 -0.296003 -1.176145 -1.305929
14 6 0 -3.310590 -2.281271 -0.178517
15 1 0 -4.686659 -1.119201 1.007621
16 1 0 -1.749961 -3.179884 -1.365141
17 1 0 -3.947788 -3.159626 -0.204414
18 6 0 1.635544 0.227588 0.085966
19 6 0 1.454171 -0.852442 0.964653
20 6 0 2.819336 0.303251 -0.663449
21 6 0 2.436443 -1.833722 1.086837
22 1 0 0.543768 -0.915334 1.550811
23 6 0 3.804775 -0.675674 -0.532622
24 1 0 2.955212 1.125541 -1.359635
25 6 0 3.615133 -1.748125 0.340966
26 1 0 2.284423 -2.663036 1.770445
27 1 0 4.715104 -0.605004 -1.119605
28 1 0 4.378827 -2.513053 0.438796
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 C 1.323137 0.000000
3 C 2.284853 1.437881 0.000000
4 O 1.398902 2.171982 2.234735 0.000000
5 C 2.230267 2.190965 1.364942 1.345759 0.000000
6 H 3.227208 3.264807 2.243629 2.063022 1.080091
7 C 2.413317 1.472923 2.628677 3.577623 3.639557
8 C 2.912846 2.489313 3.798407 4.244718 4.614680
9 C 3.609873 2.498104 3.179437 4.616265 4.397865
10 C 4.272265 3.769591 5.001501 5.620580 5.938622
11 H 2.656400 2.683454 4.011281 3.944640 4.549840
12 C 4.774230 3.775459 4.550132 5.906004 5.772237
13 H 3.896236 2.709630 2.920704 4.636295 4.165823
14 C 5.043886 4.273875 5.308880 6.329713 6.428045
15 H 4.947280 4.637351 5.916361 6.306761 6.756191
16 H 5.704436 4.645478 5.228552 6.753914 6.494416
17 H 6.104557 5.359317 6.375173 7.406290 7.511027
18 C 3.713387 2.635505 1.470101 3.657702 2.539403
19 C 4.439753 3.224456 2.498757 4.650953 3.682757
20 C 4.715775 3.783405 2.491396 4.386802 3.122890
21 C 5.817153 4.588227 3.776438 5.958654 4.880153
22 H 4.174294 2.988222 2.707591 4.619537 3.903043
23 C 6.032738 4.999744 3.773963 5.756240 4.473970
24 H 4.676948 3.979489 2.694071 4.136566 2.914608
25 C 6.499459 5.329503 4.278215 6.427858 5.204911
26 H 6.520888 5.277376 4.645501 6.782624 5.785216
27 H 6.858943 5.903246 4.640855 6.463424 5.167822
28 H 7.580412 6.396709 5.363512 7.506223 6.268877
6 7 8 9 10
6 H 0.000000
7 C 4.698778 0.000000
8 C 5.680892 1.402870 0.000000
9 C 5.375904 1.402694 2.423543 0.000000
10 C 7.005301 2.423949 1.393960 2.793753 0.000000
11 H 5.576768 2.149665 1.084503 3.401309 2.160577
12 C 6.760952 2.423665 2.793012 1.394389 2.417646
13 H 5.026602 2.156502 3.405599 1.084132 3.877848
14 C 7.472604 2.801114 2.419451 2.419988 1.397128
15 H 7.816650 3.405681 2.149661 3.879135 1.085384
16 H 7.423987 3.405109 3.878389 2.149442 3.402587
17 H 8.552091 3.886560 3.402749 3.403141 2.156574
18 C 3.011167 3.312802 4.571351 3.325777 5.547471
19 C 4.209270 3.399653 4.462378 3.242951 5.208314
20 C 3.200152 4.527869 5.859996 4.330975 6.802042
21 C 5.233232 4.639377 5.673227 4.193495 6.229390
22 H 4.586041 2.901545 3.708152 2.964526 4.401921
23 C 4.462185 5.523386 6.829999 5.087313 7.615403
24 H 2.796478 4.919611 6.266068 4.825016 7.294788
25 C 5.341222 5.572225 6.753461 5.031184 7.368473
26 H 6.183962 5.108720 5.959352 4.617132 6.329954
27 H 4.994910 6.484462 7.823926 6.002305 8.611843
28 H 6.346977 6.559265 7.705395 5.918921 8.221448
11 12 13 14 15
11 H 0.000000
12 C 3.877444 0.000000
13 H 4.294460 2.153918 0.000000
14 C 3.407184 1.396884 3.402954 0.000000
15 H 2.487520 3.402385 4.963227 2.156594 0.000000
16 H 4.962802 1.085389 2.476382 2.156651 4.301234
17 H 4.305394 2.156212 4.299193 1.085449 2.485618
18 C 4.996841 4.577468 2.763823 5.552348 6.529437
19 C 4.988008 4.211559 2.885037 5.104051 6.146772
20 C 6.308952 5.542229 3.508096 6.670151 7.820219
21 C 6.276531 4.921273 3.691071 5.901678 7.159287
22 H 4.200625 3.796010 2.989014 4.439869 5.262508
23 C 7.371757 6.104410 4.202958 7.302859 8.641384
24 H 6.638659 6.104800 3.983848 7.229224 8.309089
25 C 7.361116 5.833275 4.282104 6.965612 8.352229
26 H 6.587419 5.087181 4.281766 5.937033 7.180621
27 H 8.364638 7.001950 5.046991 8.252714 9.653116
28 H 8.348267 6.579303 5.165794 7.717637 9.189637
16 17 18 19 20
16 H 0.000000
17 H 2.485587 0.000000
18 C 5.017791 6.536906 0.000000
19 C 4.594714 5.989238 1.404084 0.000000
20 C 5.788185 7.615524 1.403108 2.418682 0.000000
21 C 5.034911 6.647086 2.427382 1.393807 2.788685
22 H 4.346511 5.318997 2.154998 1.084605 3.400898
23 C 6.149735 8.147390 2.429834 2.792565 1.395170
24 H 6.377724 8.206619 2.153510 3.401155 1.085955
25 C 5.809042 7.712817 2.808423 2.420949 2.418737
26 H 5.135687 6.556456 3.407964 2.148690 3.874124
27 H 6.963287 9.077960 3.410323 3.878021 2.151032
28 H 6.423464 8.376412 3.893739 3.404081 3.402723
21 22 23 24 25
21 C 0.000000
22 H 2.154280 0.000000
23 C 2.415793 3.877150 0.000000
24 H 3.874479 4.295454 2.156405 0.000000
25 C 1.397485 3.404489 1.396163 3.403748 0.000000
26 H 1.085445 2.476404 3.400764 4.959907 2.156679
27 H 3.401534 4.962607 1.085469 2.479844 2.156369
28 H 2.157384 4.300808 2.156189 4.301210 1.085317
26 27 28
26 H 0.000000
27 H 4.300709 0.000000
28 H 2.486425 2.486433 0.000000
Stoichiometry C15H11NO
Framework group C1[X(C15H11NO)]
Deg. of freedom 78
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 7 0 -1.233785 2.503532 -0.038133
2 6 0 -0.734624 1.278181 -0.031542
3 6 0 0.702312 1.291576 0.018829
4 8 0 -0.132565 3.364501 0.016424
5 6 0 0.991614 2.625255 0.044767
6 1 0 1.919362 3.174056 0.113317
7 6 0 -1.651804 0.127342 -0.093605
8 6 0 -2.890023 0.184109 0.563384
9 6 0 -1.311879 -1.017800 -0.828893
10 6 0 -3.772972 -0.891870 0.487244
11 1 0 -3.147085 1.074976 1.125898
12 6 0 -2.197601 -2.092461 -0.899046
13 1 0 -0.360803 -1.060751 -1.347499
14 6 0 -3.428176 -2.033474 -0.240643
15 1 0 -4.728502 -0.840985 0.999525
16 1 0 -1.928382 -2.973738 -1.472581
17 1 0 -4.115180 -2.872058 -0.295416
18 6 0 1.655969 0.174588 0.082635
19 6 0 1.417168 -0.926440 0.920588
20 6 0 2.838163 0.210999 -0.672218
21 6 0 2.341745 -1.966593 0.997641
22 1 0 0.507775 -0.959515 1.510739
23 6 0 3.766083 -0.827322 -0.586461
24 1 0 3.017620 1.050456 -1.337352
25 6 0 3.519439 -1.920116 0.246749
26 1 0 2.145698 -2.811642 1.650059
27 1 0 4.675848 -0.786453 -1.177138
28 1 0 4.238175 -2.730922 0.309412
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6768666 0.3912682 0.2669701
Standard basis: 6-31G(d) (6D, 7F)
There are 277 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
277 basis functions, 520 primitive gaussians, 277 cartesian basis functions
58 alpha electrons 58 beta electrons
nuclear repulsion energy 1074.0723647506 Hartrees.
NAtoms= 28 NActive= 28 NUniq= 28 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Nuclear repulsion after empirical dispersion term = 1074.0557194531 Hartrees.
One-electron integrals computed using PRISM.
NBasis= 277 RedAO= T NBF= 277
NBsUse= 277 1.00D-06 NBFU= 277
Initial guess read from the checkpoint file: /scratch/g09/Gau-28268.chk
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB2PLYPD) = -706.662551676 A.U. after 1 cycles
Convg = 0.1928D-08 -V/T = 2.0068
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 18 277
NBasis= 277 NAE= 58 NBE= 58 NFC= 17 NFV= 0
NROrb= 260 NOA= 41 NOB= 41 NVA= 219 NVB= 219
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Disk-based method using ON**2 memory for 41 occupieds at a time.
Permanent disk used for amplitudes= 200799567 words.
Estimated scratch disk usage= 1540721804 words.
Actual scratch disk usage= 1382768780 words.
JobTyp=1 Pass 1: I= 18 to 58 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1852737587D+00 E2= -0.1039423438D+00
alpha-beta T2 = 0.9342524581D+00 E2= -0.5444035274D+00
beta-beta T2 = 0.1852737587D+00 E2= -0.1039423438D+00
E2(B2PLYPD) = -0.7522882149D+00 E(B2PLYPD) = -0.70741483989057D+03
G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=5.
84 vectors produced by pass 0 Test12= 1.46D-14 1.15D-09 XBig12= 1.33D+02 4.32D+00.
AX will form 84 AO Fock derivatives at one time.
84 vectors produced by pass 1 Test12= 1.46D-14 1.15D-09 XBig12= 1.12D+01 8.46D-01.
84 vectors produced by pass 2 Test12= 1.46D-14 1.15D-09 XBig12= 1.96D-01 4.70D-02.
84 vectors produced by pass 3 Test12= 1.46D-14 1.15D-09 XBig12= 1.47D-03 3.82D-03.
84 vectors produced by pass 4 Test12= 1.46D-14 1.15D-09 XBig12= 7.40D-06 2.47D-04.
84 vectors produced by pass 5 Test12= 1.46D-14 1.15D-09 XBig12= 3.06D-08 1.63D-05.
55 vectors produced by pass 6 Test12= 1.46D-14 1.15D-09 XBig12= 8.79D-11 8.31D-07.
6 vectors produced by pass 7 Test12= 1.46D-14 1.15D-09 XBig12= 2.38D-13 3.74D-08.
2 vectors produced by pass 8 Test12= 1.46D-14 1.15D-09 XBig12= 5.99D-16 1.87D-09.
Inverted reduced A of dimension 567 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
MDV= 655360000.
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Form MO integral derivatives with frozen-active canonical formalism.
Discarding MO integrals.
Reordered first order wavefunction length = 322681608
In DefCFB: NBatch= 1 ICI= 58 ICA=219 LFMax= 32
Large arrays: LIAPS= 3898447032 LIARS= 369437670 words.
Semi-Direct transformation.
ModeAB= 4 MOrb= 58 LenV= 653549223
LASXX= 526372446 LTotXX= 526372446 LenRXX= 1059583063
LTotAB= 533210617 MaxLAS= 524828022 LenRXY= 0
NonZer= 1585955509 LenScr= 2388263936 LnRSAI= 524828022
LnScr1= 790329344 LExtra= 0 Total= 4763004365
MaxDsk= -1 SrtSym= T ITran= 4
JobTyp=0 Pass 1: I= 1 to 58.
(rs|ai) integrals will be sorted in core.
SymMOI: orbitals are not symmetric.
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1852737587D+00 E2= -0.1039423438D+00
alpha-beta T2 = 0.9342524581D+00 E2= -0.5444035274D+00
beta-beta T2 = 0.1852737587D+00 E2= -0.1039423438D+00
E2(B2PLYPD) = -0.7522882149D+00 E(B2PLYPD) = -0.70741483989057D+03
IDoAtm=1111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=1.59D-03 Max=5.91D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=7.05D-04 Max=1.42D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=1.71D-02
LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=8.19D-03
LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-04 Max=3.85D-03
LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-05 Max=1.07D-03
LinEq1: Iter= 6 NonCon= 1 RMS=2.04D-05 Max=5.15D-04
LinEq1: Iter= 7 NonCon= 1 RMS=9.59D-06 Max=1.89D-04
LinEq1: Iter= 8 NonCon= 1 RMS=3.44D-06 Max=1.07D-04
LinEq1: Iter= 9 NonCon= 1 RMS=2.26D-06 Max=6.38D-05
LinEq1: Iter= 10 NonCon= 1 RMS=9.09D-07 Max=3.96D-05
LinEq1: Iter= 11 NonCon= 1 RMS=5.06D-07 Max=1.47D-05
LinEq1: Iter= 12 NonCon= 1 RMS=1.78D-07 Max=3.49D-06
LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-07 Max=2.73D-06
LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-08 Max=1.27D-06
LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-08 Max=3.16D-07
LinEq1: Iter= 16 NonCon= 1 RMS=6.10D-09 Max=1.25D-07
LinEq1: Iter= 17 NonCon= 1 RMS=2.33D-09 Max=6.11D-08
LinEq1: Iter= 18 NonCon= 1 RMS=1.23D-09 Max=3.06D-08
LinEq1: Iter= 19 NonCon= 1 RMS=5.17D-10 Max=1.15D-08
LinEq1: Iter= 20 NonCon= 1 RMS=2.36D-10 Max=4.79D-09
LinEq1: Iter= 21 NonCon= 1 RMS=8.85D-11 Max=1.59D-09
LinEq1: Iter= 22 NonCon= 0 RMS=2.78D-11 Max=5.17D-10
Linear equations converged to 1.000D-10 1.000D-09 after 22 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 29 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Would need an additional 837914834 words for in-memory AO integral storage.
DD1Dir will call FoFDir 9 times, MxPair= 932
NAB= 3364 NAA= 1653 NBB= 0 NumPrc= 8.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 932 IRICut= 1165 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
Raff turned off since only 4.54% of shell-pairs survive.
Discarding MO integrals.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.82862 -14.89924 -10.69929 -10.67428 -10.64929
Alpha occ. eigenvalues -- -10.64468 -10.64357 -10.63619 -10.63525 -10.63474
Alpha occ. eigenvalues -- -10.63401 -10.63371 -10.63347 -10.63342 -10.63198
Alpha occ. eigenvalues -- -10.63163 -10.63084 -1.28349 -1.01111 -0.98771
Alpha occ. eigenvalues -- -0.96920 -0.92508 -0.86790 -0.86325 -0.85987
Alpha occ. eigenvalues -- -0.85058 -0.73443 -0.72646 -0.70503 -0.69995
Alpha occ. eigenvalues -- -0.67276 -0.65363 -0.62254 -0.59176 -0.57347
Alpha occ. eigenvalues -- -0.54750 -0.54545 -0.53518 -0.52182 -0.51958
Alpha occ. eigenvalues -- -0.49712 -0.49581 -0.49308 -0.48289 -0.46674
Alpha occ. eigenvalues -- -0.43335 -0.43042 -0.41881 -0.41434 -0.41190
Alpha occ. eigenvalues -- -0.40891 -0.37475 -0.35986 -0.32524 -0.29653
Alpha occ. eigenvalues -- -0.28738 -0.27848 -0.26602
Alpha virt. eigenvalues -- 0.02202 0.03258 0.04482 0.06129 0.07823
Alpha virt. eigenvalues -- 0.14729 0.15186 0.15279 0.17673 0.20153
Alpha virt. eigenvalues -- 0.20420 0.20549 0.21470 0.22209 0.23203
Alpha virt. eigenvalues -- 0.23679 0.24290 0.24447 0.24618 0.26083
Alpha virt. eigenvalues -- 0.28711 0.33295 0.34260 0.36067 0.36571
Alpha virt. eigenvalues -- 0.37194 0.37756 0.38790 0.40058 0.41262
Alpha virt. eigenvalues -- 0.42879 0.45024 0.48811 0.51972 0.54097
Alpha virt. eigenvalues -- 0.56052 0.59099 0.60009 0.60150 0.61777
Alpha virt. eigenvalues -- 0.62432 0.63297 0.63658 0.64674 0.65092
Alpha virt. eigenvalues -- 0.66320 0.67066 0.67443 0.67953 0.68026
Alpha virt. eigenvalues -- 0.68382 0.69193 0.69502 0.70114 0.70315
Alpha virt. eigenvalues -- 0.70430 0.70812 0.72823 0.73567 0.73826
Alpha virt. eigenvalues -- 0.75272 0.76895 0.77619 0.78795 0.80847
Alpha virt. eigenvalues -- 0.82128 0.84955 0.87535 0.88807 0.89383
Alpha virt. eigenvalues -- 0.90660 0.91614 0.92676 0.93993 0.94396
Alpha virt. eigenvalues -- 0.94591 0.95053 0.95239 0.95799 0.98059
Alpha virt. eigenvalues -- 0.98887 1.00398 1.00843 1.01300 1.03454
Alpha virt. eigenvalues -- 1.04084 1.05976 1.06989 1.07566 1.08374
Alpha virt. eigenvalues -- 1.10463 1.11540 1.12938 1.13616 1.15847
Alpha virt. eigenvalues -- 1.18198 1.18727 1.21913 1.22807 1.23672
Alpha virt. eigenvalues -- 1.25867 1.26429 1.28330 1.29191 1.30913
Alpha virt. eigenvalues -- 1.36008 1.36441 1.38159 1.42229 1.46439
Alpha virt. eigenvalues -- 1.49051 1.51152 1.51596 1.52370 1.53788
Alpha virt. eigenvalues -- 1.54654 1.55360 1.55912 1.58345 1.58895
Alpha virt. eigenvalues -- 1.59552 1.60092 1.60337 1.60917 1.62020
Alpha virt. eigenvalues -- 1.62286 1.62480 1.65365 1.70961 1.77338
Alpha virt. eigenvalues -- 1.82364 1.85094 1.91858 1.92381 1.92963
Alpha virt. eigenvalues -- 1.94252 1.94886 1.95291 1.99305 2.01376
Alpha virt. eigenvalues -- 2.02509 2.04322 2.05281 2.06070 2.10200
Alpha virt. eigenvalues -- 2.11633 2.15632 2.17079 2.17396 2.19017
Alpha virt. eigenvalues -- 2.19260 2.23654 2.25231 2.26341 2.27123
Alpha virt. eigenvalues -- 2.27197 2.27794 2.28132 2.30812 2.33752
Alpha virt. eigenvalues -- 2.34799 2.35386 2.40007 2.40892 2.42442
Alpha virt. eigenvalues -- 2.43329 2.43841 2.44046 2.44585 2.47693
Alpha virt. eigenvalues -- 2.48268 2.51134 2.57804 2.62344 2.65931
Alpha virt. eigenvalues -- 2.68501 2.71788 2.73293 2.74091 2.76190
Alpha virt. eigenvalues -- 2.78699 2.78948 2.81665 2.83918 2.84907
Alpha virt. eigenvalues -- 2.85937 2.87132 2.88315 2.88546 2.89738
Alpha virt. eigenvalues -- 2.90680 2.94363 2.99066 2.99292 3.04489
Alpha virt. eigenvalues -- 3.11912 3.17070 3.26350 3.31302 3.41631
Alpha virt. eigenvalues -- 3.56309 3.59319 3.98941 4.25862 4.26129
Alpha virt. eigenvalues -- 4.26581 4.27638 4.29154 4.30481 4.32712
Alpha virt. eigenvalues -- 4.36386 4.40580 4.49173 4.50359 4.53006
Alpha virt. eigenvalues -- 4.56970 4.71260 4.86020 4.95028
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.836122 0.428250 -0.024485 0.161229 -0.117537 0.002942
2 C 0.428250 4.785121 0.457108 -0.085299 -0.061001 0.002983
3 C -0.024485 0.457108 4.997913 -0.026653 0.567414 -0.030712
4 O 0.161229 -0.085299 -0.026653 8.110976 0.245968 -0.030090
5 C -0.117537 -0.061001 0.567414 0.245968 4.903070 0.371286
6 H 0.002942 0.002983 -0.030712 -0.030090 0.371286 0.471720
7 C -0.080078 0.359252 -0.049576 0.004644 0.007091 -0.000080
8 C -0.004341 -0.040251 0.005616 -0.000033 -0.000165 0.000000
9 C 0.002242 -0.039522 -0.009903 -0.000073 0.000109 0.000000
10 C 0.000358 0.004984 -0.000117 0.000000 0.000004 0.000000
11 H 0.006806 -0.006615 0.000132 -0.000157 0.000052 0.000000
12 C -0.000096 0.004586 0.000233 0.000000 0.000002 0.000000
13 H 0.000022 -0.005675 0.000607 -0.000007 -0.000086 0.000000
14 C 0.000011 0.000507 0.000008 0.000000 0.000000 0.000000
15 H -0.000006 -0.000150 0.000001 0.000000 0.000000 0.000000
16 H 0.000000 -0.000161 -0.000001 0.000000 0.000000 0.000000
17 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000
18 C 0.008622 -0.036664 0.313524 0.004488 -0.065184 0.001834
19 C -0.000062 -0.007666 -0.043269 -0.000059 0.003204 -0.000007
20 C -0.000097 0.003669 -0.043333 -0.000009 -0.007155 0.001713
21 C 0.000000 0.000213 0.005507 0.000000 -0.000095 -0.000001
22 H -0.000042 0.000600 -0.005110 -0.000005 0.000079 0.000001
23 C 0.000000 -0.000104 0.005619 0.000000 0.000265 -0.000021
24 H -0.000003 0.000080 -0.004283 -0.000048 0.003835 0.000731
25 C 0.000000 0.000011 0.000574 0.000000 0.000019 0.000000
26 H 0.000000 -0.000003 -0.000172 0.000000 0.000001 0.000000
27 H 0.000000 0.000001 -0.000161 0.000000 -0.000006 0.000000
28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 N -0.080078 -0.004341 0.002242 0.000358 0.006806 -0.000096
2 C 0.359252 -0.040251 -0.039522 0.004984 -0.006615 0.004586
3 C -0.049576 0.005616 -0.009903 -0.000117 0.000132 0.000233
4 O 0.004644 -0.000033 -0.000073 0.000000 -0.000157 0.000000
5 C 0.007091 -0.000165 0.000109 0.000004 0.000052 0.000002
6 H -0.000080 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 4.763347 0.547108 0.549713 -0.030872 -0.035911 -0.028769
8 C 0.547108 4.927437 -0.056626 0.529121 0.369563 -0.037551
9 C 0.549713 -0.056626 4.942212 -0.038354 0.004260 0.540522
10 C -0.030872 0.529121 -0.038354 4.882233 -0.036248 -0.035610
11 H -0.035911 0.369563 0.004260 -0.036248 0.506782 0.000182
12 C -0.028769 -0.037551 0.540522 -0.035610 0.000182 4.864260
13 H -0.038006 0.004100 0.366370 0.000185 -0.000129 -0.033499
14 C -0.028570 -0.043883 -0.045125 0.555172 0.003442 0.558036
15 H 0.002767 -0.033573 0.000546 0.370342 -0.003335 0.003528
16 H 0.002685 0.000606 -0.034408 0.003479 0.000013 0.370545
17 H 0.000357 0.003636 0.003877 -0.037235 -0.000126 -0.037292
18 C -0.006316 -0.000002 -0.001471 -0.000006 -0.000018 0.000022
19 C -0.000780 -0.000250 -0.003873 -0.000003 0.000001 -0.000098
20 C 0.000200 0.000004 -0.000420 0.000000 0.000000 0.000001
21 C -0.000017 -0.000001 -0.000107 0.000000 0.000000 -0.000077
22 H 0.004367 0.000604 0.001155 -0.000007 0.000007 -0.000194
23 C -0.000005 0.000000 -0.000011 0.000000 0.000000 0.000001
24 H -0.000002 0.000000 0.000001 0.000000 0.000000 0.000000
25 C 0.000004 0.000000 0.000033 0.000000 0.000000 -0.000002
26 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000002
27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15 16 17 18
1 N 0.000022 0.000011 -0.000006 0.000000 0.000000 0.008622
2 C -0.005675 0.000507 -0.000150 -0.000161 0.000003 -0.036664
3 C 0.000607 0.000008 0.000001 -0.000001 0.000000 0.313524
4 O -0.000007 0.000000 0.000000 0.000000 0.000000 0.004488
5 C -0.000086 0.000000 0.000000 0.000000 0.000000 -0.065184
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001834
7 C -0.038006 -0.028570 0.002767 0.002685 0.000357 -0.006316
8 C 0.004100 -0.043883 -0.033573 0.000606 0.003636 -0.000002
9 C 0.366370 -0.045125 0.000546 -0.034408 0.003877 -0.001471
10 C 0.000185 0.555172 0.370342 0.003479 -0.037235 -0.000006
11 H -0.000129 0.003442 -0.003335 0.000013 -0.000126 -0.000018
12 C -0.033499 0.558036 0.003528 0.370545 -0.037292 0.000022
13 H 0.514708 0.003451 0.000013 -0.003346 -0.000132 0.004791
14 C 0.003451 4.852326 -0.037217 -0.036811 0.371534 0.000004
15 H 0.000013 -0.037217 0.534180 -0.000144 -0.003609 0.000000
16 H -0.003346 -0.036811 -0.000144 0.535451 -0.003603 -0.000003
17 H -0.000132 0.371534 -0.003609 -0.003603 0.537859 0.000000
18 C 0.004791 0.000004 0.000000 -0.000003 0.000000 4.778802
19 C 0.000543 0.000020 0.000000 0.000005 0.000000 0.548478
20 C 0.001153 0.000000 0.000000 0.000000 0.000000 0.558083
21 C -0.000272 -0.000002 0.000000 0.000003 0.000000 -0.028206
22 H -0.000083 -0.000031 0.000000 -0.000002 0.000000 -0.038642
23 C 0.000026 0.000000 0.000000 0.000000 0.000000 -0.031124
24 H 0.000016 0.000000 0.000000 0.000000 0.000000 -0.041096
25 C -0.000031 0.000000 0.000000 0.000000 0.000000 -0.028358
26 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.002630
27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002801
28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000346
19 20 21 22 23 24
1 N -0.000062 -0.000097 0.000000 -0.000042 0.000000 -0.000003
2 C -0.007666 0.003669 0.000213 0.000600 -0.000104 0.000080
3 C -0.043269 -0.043333 0.005507 -0.005110 0.005619 -0.004283
4 O -0.000059 -0.000009 0.000000 -0.000005 0.000000 -0.000048
5 C 0.003204 -0.007155 -0.000095 0.000079 0.000265 0.003835
6 H -0.000007 0.001713 -0.000001 0.000001 -0.000021 0.000731
7 C -0.000780 0.000200 -0.000017 0.004367 -0.000005 -0.000002
8 C -0.000250 0.000004 -0.000001 0.000604 0.000000 0.000000
9 C -0.003873 -0.000420 -0.000107 0.001155 -0.000011 0.000001
10 C -0.000003 0.000000 0.000000 -0.000007 0.000000 0.000000
11 H 0.000001 0.000000 0.000000 0.000007 0.000000 0.000000
12 C -0.000098 0.000001 -0.000077 -0.000194 0.000001 0.000000
13 H 0.000543 0.001153 -0.000272 -0.000083 0.000026 0.000016
14 C 0.000020 0.000000 -0.000002 -0.000031 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
16 H 0.000005 0.000000 0.000003 -0.000002 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
18 C 0.548478 0.558083 -0.028206 -0.038642 -0.031124 -0.041096
19 C 4.940945 -0.052868 0.538089 0.367399 -0.038628 0.004530
20 C -0.052868 4.942722 -0.039287 0.004188 0.532134 0.365955
21 C 0.538089 -0.039287 4.865897 -0.034127 -0.035615 0.000155
22 H 0.367399 0.004188 -0.034127 0.517738 0.000192 -0.000140
23 C -0.038628 0.532134 -0.035615 0.000192 4.869251 -0.035265
24 H 0.004530 0.365955 0.000155 -0.000140 -0.035265 0.540331
25 C -0.045661 -0.046135 0.556468 0.003483 0.560477 0.003663
26 H -0.033740 0.000619 0.370016 -0.003396 0.003488 0.000014
27 H 0.000528 -0.033882 0.003536 0.000013 0.369497 -0.003676
28 H 0.003816 0.003780 -0.037136 -0.000132 -0.037296 -0.000138
25 26 27 28
1 N 0.000000 0.000000 0.000000 0.000000
2 C 0.000011 -0.000003 0.000001 0.000000
3 C 0.000574 -0.000172 -0.000161 0.000000
4 O 0.000000 0.000000 0.000000 0.000000
5 C 0.000019 0.000001 -0.000006 0.000000
6 H 0.000000 0.000000 0.000000 0.000000
7 C 0.000004 -0.000002 0.000000 0.000000
8 C 0.000000 0.000000 0.000000 0.000000
9 C 0.000033 0.000000 0.000000 0.000000
10 C 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000
12 C -0.000002 0.000002 0.000000 0.000000
13 H -0.000031 -0.000002 0.000000 0.000000
14 C 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000
16 H 0.000000 0.000000 0.000000 0.000000
17 H 0.000000 0.000000 0.000000 0.000000
18 C -0.028358 0.002630 0.002801 0.000346
19 C -0.045661 -0.033740 0.000528 0.003816
20 C -0.046135 0.000619 -0.033882 0.003780
21 C 0.556468 0.370016 0.003536 -0.037136
22 H 0.003483 -0.003396 0.000013 -0.000132
23 C 0.560477 0.003488 0.369497 -0.037296
24 H 0.003663 0.000014 -0.003676 -0.000138
25 C 4.855461 -0.036918 -0.036686 0.371537
26 H -0.036918 0.534482 -0.000146 -0.003575
27 H -0.036686 -0.000146 0.536504 -0.003604
28 H 0.371537 -0.003575 -0.003604 0.537976
Mulliken atomic charges:
1
1 N -0.219857
2 C 0.235744
3 C -0.116477
4 O -0.384873
5 C 0.148831
6 H 0.207700
7 C 0.057449
8 C -0.171121
9 C -0.181148
10 C -0.167425
11 H 0.191300
12 C -0.168731
13 H 0.185284
14 C -0.152873
15 H 0.166658
16 H 0.165694
17 H 0.164732
18 C 0.052667
19 C -0.180594
20 C -0.191032
21 C -0.164942
22 H 0.182088
23 C -0.162882
24 H 0.165339
25 C -0.157940
26 H 0.166704
27 H 0.165281
28 H 0.164425
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N -0.219857
2 C 0.235744
3 C -0.116477
4 O -0.384873
5 C 0.356531
7 C 0.057449
8 C 0.020180
9 C 0.004137
10 C -0.000767
12 C -0.003037
14 C 0.011859
18 C 0.052667
19 C 0.001494
20 C -0.025693
21 C 0.001763
23 C 0.002398
25 C 0.006485
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 N -0.111390
2 C 0.324821
3 C -0.109964
4 O -0.549452
5 C 0.247792
6 H 0.085592
7 C 0.024021
8 C -0.034808
9 C -0.055976
10 C -0.016849
11 H 0.057028
12 C -0.020917
13 H 0.044234
14 C -0.021695
15 H 0.017389
16 H 0.020061
17 H 0.020158
18 C 0.124716
19 C -0.073650
20 C -0.060414
21 C 0.000073
22 H 0.043354
23 C -0.006792
24 H 0.033294
25 C -0.039661
26 H 0.020551
27 H 0.017112
28 H 0.021372
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 N -0.111390
2 C 0.324821
3 C -0.109964
4 O -0.549452
5 C 0.333385
6 H 0.000000
7 C 0.024021
8 C 0.022220
9 C -0.011743
10 C 0.000540
11 H 0.000000
12 C -0.000856
13 H 0.000000
14 C -0.001537
15 H 0.000000
16 H 0.000000
17 H 0.000000
18 C 0.124716
19 C -0.030295
20 C -0.027120
21 C 0.020623
22 H 0.000000
23 C 0.010321
24 H 0.000000
25 C -0.018289
26 H 0.000000
27 H 0.000000
28 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 4026.7002
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 2.0649 Y= -2.7394 Z= 0.1912 Tot= 3.4358
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -86.6632 YY= -97.3465 ZZ= -97.2120
XY= 8.1953 XZ= -5.1063 YZ= 0.2961
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 7.0774 YY= -3.6059 ZZ= -3.4714
XY= 8.1953 XZ= -5.1063 YZ= 0.2961
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.4903 YYY= -25.5892 ZZZ= 0.6663 XYY= 26.3971
XXY= -16.7955 XXZ= 0.7206 XZZ= 0.8409 YZZ= 3.1613
YYZ= 1.3666 XYZ= -9.4174
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3137.1798 YYYY= -1815.1568 ZZZZ= -316.6500 XXXY= 20.3046
XXXZ= -130.1082 YYYX= 88.4547 YYYZ= 5.2176 ZZZX= -12.8614
ZZZY= -2.3602 XXYY= -773.7445 XXZZ= -629.1424 YYZZ= -340.1988
XXYZ= 0.8587 YYXZ= 22.2811 ZZXY= -4.3611
N-N= 1.074055719453D+03 E-N=-3.790964402896D+03 KE= 7.018701378693D+02
Exact polarizability: 192.979 1.767 178.365 -26.046 -0.554 88.165
Approx polarizability: 218.934 -1.632 235.338 -39.929 -1.074 123.740
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -8.2537 -0.0008 -0.0003 0.0004 1.5421 4.7997
Low frequencies --- 38.6649 42.5299 71.9710
Diagonal vibrational polarizability:
7.0223092 8.5443967 11.5744905
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- 38.6214 42.5282 71.9685
Red. masses -- 3.8735 4.6429 4.2376
Frc consts -- 0.0034 0.0049 0.0129
IR Inten -- 0.1196 0.1242 0.1815
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.00 0.04 -0.08
2 6 0.00 -0.01 -0.04 0.00 0.06 -0.02 0.00 0.04 -0.04
3 6 0.00 -0.01 -0.04 0.00 0.06 -0.01 0.00 0.04 0.06
4 8 0.01 -0.01 -0.06 -0.01 0.06 -0.02 -0.01 0.04 0.00
5 6 0.00 -0.01 -0.05 0.00 0.06 -0.01 -0.01 0.04 0.08
6 1 0.00 -0.01 -0.06 -0.01 0.07 -0.01 -0.01 0.05 0.14
7 6 -0.01 0.00 -0.01 0.04 0.03 -0.02 0.02 0.03 -0.04
8 6 0.05 -0.03 0.11 0.11 -0.09 0.11 -0.03 0.06 -0.13
9 6 -0.08 0.03 -0.09 0.04 0.10 -0.14 0.09 -0.04 0.10
10 6 0.04 -0.02 0.15 0.17 -0.15 0.12 0.02 0.02 -0.05
11 1 0.11 -0.05 0.18 0.11 -0.15 0.20 -0.09 0.11 -0.24
12 6 -0.09 0.04 -0.06 0.10 0.05 -0.12 0.15 -0.09 0.19
13 1 -0.13 0.05 -0.18 0.00 0.20 -0.23 0.12 -0.07 0.15
14 6 -0.03 0.01 0.06 0.17 -0.07 0.01 0.11 -0.06 0.12
15 1 0.09 -0.05 0.25 0.22 -0.24 0.23 -0.01 0.04 -0.12
16 1 -0.15 0.06 -0.12 0.10 0.11 -0.21 0.22 -0.15 0.31
17 1 -0.04 0.01 0.09 0.21 -0.11 0.02 0.15 -0.10 0.19
18 6 0.00 -0.01 -0.02 -0.04 0.03 0.01 -0.01 0.03 0.05
19 6 -0.08 -0.09 -0.15 -0.08 0.07 0.06 -0.08 -0.04 -0.07
20 6 0.11 0.09 0.15 -0.06 -0.06 -0.02 0.02 0.07 0.10
21 6 -0.07 -0.08 -0.12 -0.15 0.02 0.06 -0.14 -0.10 -0.16
22 1 -0.16 -0.17 -0.27 -0.07 0.15 0.08 -0.10 -0.06 -0.10
23 6 0.12 0.10 0.18 -0.12 -0.12 -0.02 -0.03 0.01 0.01
24 1 0.18 0.15 0.25 -0.02 -0.10 -0.05 0.08 0.13 0.19
25 6 0.03 0.02 0.05 -0.17 -0.08 0.02 -0.12 -0.08 -0.13
26 1 -0.14 -0.14 -0.23 -0.18 0.05 0.09 -0.20 -0.16 -0.27
27 1 0.20 0.18 0.31 -0.14 -0.20 -0.05 -0.01 0.03 0.05
28 1 0.05 0.03 0.07 -0.22 -0.13 0.02 -0.16 -0.13 -0.21
4 5 6
A A A
Frequencies -- 114.1677 126.1311 148.8816
Red. masses -- 5.5519 5.3152 5.0921
Frc consts -- 0.0426 0.0498 0.0665
IR Inten -- 0.3007 2.2431 0.8808
Atom AN X Y Z X Y Z X Y Z
1 7 0.02 0.07 0.07 -0.01 0.00 0.28 0.04 0.13 -0.01
2 6 -0.04 0.04 -0.15 0.00 0.00 0.12 -0.09 0.08 0.10
3 6 -0.04 -0.04 -0.13 0.02 0.02 -0.18 -0.08 -0.08 0.06
4 8 0.07 0.00 0.24 -0.01 0.01 0.05 0.15 0.01 -0.13
5 6 0.03 -0.06 0.12 0.00 0.03 -0.23 0.06 -0.11 -0.09
6 1 0.06 -0.13 0.25 0.01 0.04 -0.41 0.13 -0.21 -0.19
7 6 -0.07 0.07 -0.19 0.02 -0.01 0.13 -0.11 0.11 0.08
8 6 -0.04 0.06 -0.13 -0.04 -0.02 0.02 -0.14 -0.01 0.02
9 6 -0.06 0.02 -0.12 0.08 0.00 0.14 0.01 0.16 0.05
10 6 0.03 -0.01 0.05 -0.04 -0.02 -0.10 -0.03 -0.10 -0.03
11 1 -0.05 0.10 -0.19 -0.10 -0.03 0.01 -0.25 -0.04 0.03
12 6 0.01 -0.05 0.07 0.10 0.00 0.05 0.13 0.07 0.00
13 1 -0.09 0.03 -0.18 0.11 0.01 0.21 0.02 0.27 0.07
14 6 0.07 -0.07 0.17 0.03 -0.01 -0.08 0.11 -0.06 -0.03
15 1 0.07 -0.02 0.12 -0.09 -0.02 -0.20 -0.06 -0.21 -0.06
16 1 0.04 -0.09 0.15 0.16 0.01 0.06 0.23 0.11 -0.02
17 1 0.14 -0.14 0.34 0.03 -0.01 -0.17 0.20 -0.13 -0.05
18 6 -0.07 -0.07 -0.16 0.01 0.02 -0.17 -0.11 -0.11 0.04
19 6 -0.06 -0.02 -0.10 -0.09 0.05 -0.15 -0.02 -0.15 0.01
20 6 -0.04 -0.07 -0.12 0.08 -0.03 -0.06 -0.13 -0.02 0.02
21 6 0.02 0.05 0.06 -0.13 0.03 -0.03 0.08 -0.07 -0.01
22 1 -0.08 -0.02 -0.14 -0.14 0.10 -0.23 -0.01 -0.25 0.02
23 6 0.03 0.00 0.04 0.05 -0.05 0.09 -0.03 0.08 0.00
24 1 -0.05 -0.11 -0.17 0.17 -0.06 -0.07 -0.22 0.01 0.02
25 6 0.07 0.08 0.15 -0.05 -0.02 0.10 0.08 0.06 0.00
26 1 0.04 0.10 0.13 -0.22 0.06 -0.02 0.16 -0.10 -0.02
27 1 0.06 0.01 0.09 0.12 -0.08 0.19 -0.04 0.17 -0.01
28 1 0.13 0.15 0.29 -0.07 -0.02 0.21 0.17 0.13 0.00
7 8 9
A A A
Frequencies -- 248.7103 300.7191 307.3723
Red. masses -- 4.7680 6.6077 5.0415
Frc consts -- 0.1738 0.3521 0.2806
IR Inten -- 0.5288 1.7583 2.0870
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 -0.01 -0.12 0.18 0.08 0.01 -0.01 -0.07 0.23
2 6 0.03 0.00 -0.04 0.04 0.00 -0.03 0.04 -0.06 0.08
3 6 -0.02 0.00 0.05 0.03 -0.03 -0.04 -0.01 -0.04 -0.01
4 8 0.00 -0.01 0.00 0.28 0.00 0.03 -0.01 -0.06 -0.01
5 6 0.00 0.00 0.11 0.20 -0.09 -0.01 0.01 -0.04 -0.21
6 1 -0.01 0.00 0.21 0.28 -0.22 0.03 0.01 -0.02 -0.42
7 6 0.13 -0.06 0.06 0.00 -0.07 -0.01 0.11 -0.05 -0.10
8 6 0.17 -0.02 0.11 0.00 -0.14 0.02 0.12 0.08 -0.13
9 6 0.14 -0.09 0.11 -0.05 -0.15 0.05 0.04 -0.04 -0.16
10 6 0.07 0.08 -0.01 -0.04 -0.12 0.00 0.08 0.13 -0.01
11 1 0.24 -0.02 0.14 -0.01 -0.17 0.06 0.21 0.14 -0.19
12 6 0.05 -0.01 0.03 -0.10 -0.13 0.01 -0.01 -0.01 -0.03
13 1 0.15 -0.14 0.14 -0.05 -0.24 0.06 0.01 -0.09 -0.21
14 6 -0.02 0.12 -0.10 -0.14 -0.11 -0.06 0.06 0.05 0.10
15 1 0.05 0.13 -0.05 -0.03 -0.08 0.02 0.10 0.20 0.01
16 1 0.00 -0.02 0.03 -0.09 -0.12 0.00 -0.10 -0.06 0.00
17 1 -0.12 0.21 -0.25 -0.19 -0.07 -0.12 0.06 0.05 0.25
18 6 -0.13 -0.07 -0.06 -0.02 0.06 0.00 -0.10 -0.05 0.10
19 6 -0.15 -0.11 -0.11 -0.07 0.15 0.07 -0.05 -0.06 0.11
20 6 -0.18 -0.04 -0.11 -0.03 0.16 0.03 -0.13 0.06 0.08
21 6 -0.05 -0.01 -0.02 -0.12 0.13 0.01 0.00 -0.02 0.02
22 1 -0.18 -0.16 -0.16 -0.06 0.23 0.08 -0.03 -0.10 0.14
23 6 -0.07 0.07 -0.01 -0.07 0.15 -0.01 -0.09 0.11 0.00
24 1 -0.25 -0.05 -0.14 -0.07 0.19 0.06 -0.23 0.10 0.11
25 6 0.03 0.13 0.11 -0.17 0.12 -0.07 -0.04 0.07 -0.05
26 1 0.00 -0.01 -0.02 -0.09 0.11 0.00 0.08 -0.06 -0.02
27 1 -0.05 0.12 0.03 -0.06 0.11 0.01 -0.11 0.17 -0.03
28 1 0.15 0.25 0.25 -0.22 0.07 -0.14 -0.02 0.08 -0.13
10 11 12
A A A
Frequencies -- 353.8243 396.2161 412.3413
Red. masses -- 5.5177 6.5640 3.1001
Frc consts -- 0.4070 0.6071 0.3106
IR Inten -- 0.4530 0.8902 0.1070
Atom AN X Y Z X Y Z X Y Z
1 7 0.07 -0.05 0.02 -0.03 0.22 0.10 0.00 0.00 0.00
2 6 0.11 -0.03 0.23 -0.03 0.18 -0.05 0.00 0.00 0.00
3 6 0.12 0.10 0.27 0.00 0.16 -0.02 0.00 0.00 -0.01
4 8 0.01 0.04 -0.13 0.00 0.23 0.03 0.00 0.00 0.01
5 6 0.07 0.12 0.06 0.00 0.20 -0.11 0.00 0.00 0.00
6 1 0.03 0.20 -0.07 0.00 0.22 -0.22 0.00 0.00 0.00
7 6 0.04 -0.04 0.04 0.05 0.01 -0.12 0.00 0.00 0.00
8 6 -0.06 -0.01 -0.13 0.09 -0.12 -0.03 -0.06 0.06 -0.13
9 6 -0.09 0.00 -0.10 -0.02 -0.14 0.02 0.07 -0.06 0.13
10 6 -0.05 -0.04 -0.05 0.02 -0.08 0.01 0.07 -0.06 0.13
11 1 -0.12 0.02 -0.20 0.09 -0.16 0.04 -0.13 0.13 -0.26
12 6 -0.10 -0.03 -0.05 -0.09 -0.13 0.05 -0.06 0.06 -0.12
13 1 -0.13 -0.03 -0.16 -0.02 -0.30 0.03 0.14 -0.13 0.26
14 6 -0.01 -0.13 0.12 -0.16 -0.07 -0.07 0.00 0.00 0.00
15 1 -0.05 0.01 -0.06 0.07 0.00 0.10 0.13 -0.12 0.26
16 1 -0.11 0.00 -0.10 -0.07 -0.15 0.09 -0.13 0.13 -0.25
17 1 0.06 -0.20 0.28 -0.23 0.00 -0.13 0.00 0.00 0.00
18 6 0.07 0.06 0.03 -0.06 0.00 0.09 0.00 0.00 0.00
19 6 -0.07 -0.02 -0.13 0.04 -0.13 0.01 0.07 0.07 0.11
20 6 -0.03 -0.04 -0.14 -0.06 -0.11 0.07 -0.07 -0.08 -0.12
21 6 -0.07 0.00 -0.05 0.11 -0.11 -0.02 -0.07 -0.08 -0.11
22 1 -0.12 -0.02 -0.22 0.05 -0.28 0.03 0.15 0.15 0.24
23 6 -0.03 -0.03 -0.06 0.00 -0.07 0.01 0.07 0.07 0.11
24 1 -0.06 -0.09 -0.20 -0.05 -0.13 0.05 -0.15 -0.15 -0.24
25 6 0.05 0.10 0.14 0.15 -0.09 0.02 0.00 0.00 0.00
26 1 -0.11 -0.01 -0.08 0.11 -0.13 -0.04 -0.14 -0.15 -0.24
27 1 -0.04 -0.10 -0.08 -0.05 0.02 -0.06 0.15 0.14 0.24
28 1 0.13 0.18 0.32 0.20 -0.04 0.03 0.01 0.00 0.01
13 14 15
A A A
Frequencies -- 416.9518 505.8193 510.6813
Red. masses -- 3.1084 3.8327 5.7534
Frc consts -- 0.3184 0.5778 0.8840
IR Inten -- 0.0802 0.3968 3.5477
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.00 -0.01 0.05 -0.05 -0.07 0.10 0.11
2 6 0.00 0.00 0.00 0.00 0.05 0.04 -0.14 0.05 0.20
3 6 0.00 0.00 0.01 -0.02 0.04 -0.05 -0.14 -0.07 0.25
4 8 0.00 0.00 0.00 0.00 0.06 -0.01 0.04 0.01 -0.18
5 6 0.00 0.00 0.00 0.00 0.05 0.06 -0.05 -0.11 0.11
6 1 0.00 0.00 0.00 0.00 0.05 0.14 0.01 -0.20 -0.03
7 6 0.00 0.00 -0.01 0.13 -0.09 0.19 -0.03 0.01 -0.18
8 6 0.06 -0.06 0.12 0.03 -0.02 -0.02 0.08 -0.01 -0.05
9 6 -0.07 0.06 -0.14 0.00 -0.02 0.00 0.07 -0.07 -0.07
10 6 -0.07 0.06 -0.12 -0.04 0.03 -0.11 0.06 0.02 0.07
11 1 0.13 -0.13 0.26 -0.06 0.06 -0.19 0.21 -0.04 0.05
12 6 0.06 -0.06 0.12 -0.07 0.03 -0.09 0.02 -0.06 0.05
13 1 -0.14 0.13 -0.27 -0.10 0.02 -0.18 0.12 -0.17 0.03
14 6 0.00 -0.01 0.01 0.04 -0.09 0.14 -0.04 0.09 -0.07
15 1 -0.13 0.12 -0.25 -0.12 0.16 -0.28 0.14 0.01 0.22
16 1 0.12 -0.13 0.25 -0.16 0.12 -0.28 0.01 -0.16 0.20
17 1 0.00 -0.01 0.01 0.06 -0.11 0.20 -0.08 0.12 -0.07
18 6 0.01 0.00 0.01 -0.13 -0.10 -0.17 -0.03 -0.02 -0.19
19 6 0.08 0.08 0.12 0.01 -0.02 0.00 0.06 0.07 -0.09
20 6 -0.07 -0.08 -0.12 -0.02 -0.02 0.01 0.08 0.02 -0.07
21 6 -0.07 -0.07 -0.11 0.07 0.04 0.08 0.02 0.06 0.05
22 1 0.16 0.16 0.25 0.11 0.04 0.16 0.12 0.20 0.01
23 6 0.07 0.07 0.11 0.05 0.04 0.10 0.06 -0.01 0.07
24 1 -0.15 -0.16 -0.24 0.09 0.07 0.16 0.24 0.06 0.02
25 6 0.00 0.00 0.00 -0.05 -0.10 -0.12 -0.06 -0.09 -0.05
26 1 -0.14 -0.15 -0.24 0.17 0.14 0.24 0.01 0.18 0.20
27 1 0.15 0.14 0.23 0.14 0.17 0.25 0.16 0.01 0.22
28 1 0.00 0.00 0.00 -0.07 -0.12 -0.17 -0.09 -0.12 -0.05
16 17 18
A A A
Frequencies -- 562.7841 612.6875 632.2112
Red. masses -- 4.4081 4.9492 6.4157
Frc consts -- 0.8226 1.0946 1.5108
IR Inten -- 15.8389 1.8482 0.1039
Atom AN X Y Z X Y Z X Y Z
1 7 0.08 -0.14 0.00 0.00 0.01 -0.27 0.00 0.01 0.04
2 6 0.16 -0.06 0.01 -0.02 0.00 0.09 0.00 0.00 -0.05
3 6 0.17 0.07 0.03 -0.03 -0.01 0.22 -0.01 0.00 0.04
4 8 -0.08 -0.02 -0.01 0.00 0.00 0.29 0.00 0.01 -0.02
5 6 0.05 0.14 0.00 0.01 -0.01 -0.25 -0.01 0.00 0.00
6 1 -0.05 0.32 -0.05 0.05 -0.01 -0.79 0.00 0.00 -0.03
7 6 -0.07 0.11 -0.09 0.00 -0.02 -0.01 -0.08 0.06 0.08
8 6 -0.06 0.03 -0.02 0.00 -0.03 -0.01 0.01 0.25 0.12
9 6 -0.07 0.08 0.01 0.04 0.00 -0.02 -0.25 -0.06 0.09
10 6 0.03 -0.08 0.07 -0.03 0.00 0.02 0.27 0.07 -0.11
11 1 -0.06 -0.07 0.14 0.04 -0.02 -0.01 -0.12 0.20 0.14
12 6 0.04 -0.02 0.10 0.00 0.02 0.01 0.00 -0.27 -0.13
13 1 0.00 0.02 0.15 0.04 -0.02 -0.01 -0.23 0.08 0.13
14 6 -0.07 0.01 -0.12 0.00 0.02 0.01 0.09 -0.06 -0.07
15 1 0.11 -0.17 0.23 -0.03 0.01 0.03 0.23 -0.07 -0.17
16 1 0.19 -0.06 0.24 -0.02 0.00 0.02 0.12 -0.20 -0.18
17 1 -0.05 0.00 -0.14 0.02 0.00 0.00 -0.16 0.12 0.14
18 6 -0.08 -0.12 -0.10 0.01 0.02 -0.05 0.04 0.03 -0.05
19 6 -0.07 -0.07 0.01 0.06 -0.01 -0.07 0.14 -0.03 -0.06
20 6 -0.06 -0.04 -0.03 0.00 0.06 -0.06 -0.01 0.14 -0.07
21 6 0.05 0.03 0.10 0.01 -0.04 0.05 0.01 -0.15 0.08
22 1 0.03 0.02 0.16 0.09 0.07 -0.03 0.13 0.04 -0.08
23 6 0.04 0.09 0.07 -0.05 0.01 0.05 -0.15 0.03 0.07
24 1 -0.02 0.09 0.15 0.09 0.06 -0.03 0.06 0.10 -0.09
25 6 -0.08 -0.03 -0.13 -0.03 -0.04 0.01 -0.04 -0.04 0.05
26 1 0.22 0.11 0.25 -0.02 0.02 0.12 -0.07 -0.11 0.11
27 1 0.15 0.21 0.24 -0.01 0.00 0.12 -0.13 -0.04 0.10
28 1 -0.07 -0.01 -0.13 0.03 0.01 -0.02 0.09 0.06 -0.08
19 20 21
A A A
Frequencies -- 636.8276 680.7929 684.6767
Red. masses -- 6.2393 4.6415 5.1543
Frc consts -- 1.4908 1.2675 1.4236
IR Inten -- 0.4101 5.4770 14.2377
Atom AN X Y Z X Y Z X Y Z
1 7 0.02 -0.03 0.08 0.02 -0.02 -0.05 0.06 -0.05 0.03
2 6 0.04 -0.01 -0.07 0.00 -0.03 0.09 -0.02 -0.08 -0.03
3 6 0.04 0.01 -0.10 -0.03 0.03 -0.08 -0.02 0.08 -0.02
4 8 -0.01 0.00 -0.08 0.03 -0.01 0.01 0.06 0.01 -0.01
5 6 0.01 0.03 0.06 0.03 0.01 0.02 0.06 0.05 0.00
6 1 -0.02 0.06 0.26 0.04 -0.02 0.11 0.09 -0.01 0.10
7 6 0.05 -0.01 -0.03 0.08 -0.11 0.18 -0.10 -0.12 -0.02
8 6 -0.01 -0.14 -0.06 -0.07 0.07 -0.13 -0.11 0.02 0.08
9 6 0.12 0.06 -0.03 -0.06 0.05 -0.16 0.06 -0.09 -0.07
10 6 -0.15 -0.05 0.05 0.07 -0.07 0.17 -0.12 0.04 0.07
11 1 0.03 -0.12 -0.07 -0.16 0.19 -0.36 0.02 0.08 0.05
12 6 -0.01 0.17 0.08 0.09 -0.10 0.15 0.06 -0.07 -0.08
13 1 0.10 -0.02 -0.06 -0.16 0.16 -0.35 0.11 0.03 0.02
14 6 -0.05 0.01 0.04 -0.06 0.08 -0.13 0.10 0.12 0.01
15 1 -0.13 0.04 0.07 -0.02 0.00 -0.01 -0.15 -0.14 0.02
16 1 -0.05 0.15 0.09 -0.03 -0.03 -0.01 -0.08 -0.16 -0.01
17 1 0.08 -0.09 -0.09 -0.15 0.17 -0.30 0.13 0.10 0.03
18 6 0.07 0.04 -0.07 -0.11 0.03 -0.08 -0.01 0.19 0.13
19 6 0.22 -0.08 -0.07 0.07 0.09 0.01 -0.01 0.02 -0.17
20 6 -0.03 0.23 -0.11 -0.03 0.02 0.11 -0.15 -0.07 -0.02
21 6 0.02 -0.27 0.14 0.00 0.00 -0.12 0.12 0.13 0.04
22 1 0.18 0.03 -0.14 0.15 0.06 0.13 -0.08 -0.21 -0.30
23 6 -0.26 0.07 0.10 -0.11 -0.06 -0.01 -0.03 0.04 0.20
24 1 0.05 0.18 -0.15 0.09 0.03 0.16 -0.16 -0.25 -0.25
25 6 -0.07 -0.03 0.09 0.10 -0.04 0.06 0.04 -0.17 -0.08
26 1 -0.09 -0.24 0.15 -0.06 0.08 -0.03 -0.12 0.11 -0.06
27 1 -0.24 -0.07 0.14 -0.11 0.08 0.00 -0.18 0.08 -0.03
28 1 0.14 0.13 -0.17 0.15 0.00 0.11 -0.04 -0.25 -0.24
22 23 24
A A A
Frequencies -- 689.6527 709.2156 720.5824
Red. masses -- 3.1222 3.2463 3.8363
Frc consts -- 0.8749 0.9620 1.1736
IR Inten -- 18.5429 3.4163 19.8558
Atom AN X Y Z X Y Z X Y Z
1 7 -0.05 0.05 -0.01 0.01 -0.03 -0.07 -0.01 0.04 -0.11
2 6 -0.02 0.04 0.00 0.03 0.00 0.18 -0.02 0.00 0.27
3 6 -0.01 -0.05 -0.02 -0.03 -0.02 -0.12 0.03 0.00 -0.20
4 8 -0.01 0.01 0.01 -0.01 -0.07 0.01 0.01 0.10 0.02
5 6 -0.04 -0.05 -0.01 -0.01 -0.05 0.01 -0.01 0.05 0.02
6 1 -0.03 -0.07 0.03 -0.01 -0.08 0.18 -0.01 0.03 0.28
7 6 0.09 -0.01 0.10 0.05 0.11 -0.03 -0.05 -0.07 0.00
8 6 0.02 0.01 -0.09 0.10 -0.01 -0.06 -0.06 0.03 0.01
9 6 -0.04 0.05 -0.04 -0.05 0.07 0.06 0.02 -0.07 -0.09
10 6 0.08 -0.05 0.05 0.09 -0.01 -0.10 -0.06 0.04 0.02
11 1 -0.11 0.09 -0.26 0.12 -0.18 0.21 0.13 -0.04 0.22
12 6 0.01 -0.02 0.10 -0.07 0.08 0.03 0.02 -0.09 -0.08
13 1 -0.15 0.10 -0.24 0.04 -0.14 0.24 0.17 -0.13 0.19
14 6 -0.06 -0.02 -0.05 -0.08 -0.10 -0.02 0.04 0.09 -0.03
15 1 0.01 0.11 -0.10 0.26 0.02 0.20 0.06 -0.20 0.27
16 1 -0.03 0.09 -0.09 0.20 0.03 0.23 0.05 -0.29 0.24
17 1 -0.16 0.07 -0.22 0.03 -0.21 0.26 0.17 -0.04 0.32
18 6 0.13 0.02 0.12 -0.04 0.08 0.02 0.04 -0.08 -0.02
19 6 -0.06 -0.08 -0.03 0.03 0.06 -0.05 -0.01 -0.07 0.09
20 6 0.02 -0.02 -0.12 -0.07 -0.01 0.05 0.06 0.03 -0.02
21 6 0.03 0.02 0.14 0.05 0.07 -0.03 -0.03 -0.09 0.07
22 1 -0.22 -0.16 -0.29 -0.04 -0.12 -0.18 -0.10 -0.06 -0.04
23 6 0.11 0.08 0.05 -0.06 0.00 0.09 0.05 0.03 -0.05
24 1 -0.18 -0.14 -0.32 -0.10 -0.16 -0.14 -0.06 0.02 -0.08
25 6 -0.10 0.02 -0.06 0.07 -0.07 0.01 -0.05 0.09 0.01
26 1 -0.03 -0.15 -0.09 -0.16 0.02 -0.16 0.03 -0.21 -0.07
27 1 0.01 -0.15 -0.11 -0.20 -0.01 -0.14 0.02 -0.14 -0.11
28 1 -0.22 -0.11 -0.26 -0.04 -0.18 -0.18 -0.10 0.03 -0.13
25 26 27
A A A
Frequencies -- 763.0959 773.0075 823.6334
Red. masses -- 1.5221 1.9151 1.4646
Frc consts -- 0.5222 0.6742 0.5854
IR Inten -- 70.5666 18.9521 11.8261
Atom AN X Y Z X Y Z X Y Z
1 7 0.02 -0.01 0.00 0.02 -0.01 -0.04 0.00 0.00 0.01
2 6 0.02 -0.01 0.01 0.00 -0.01 0.16 0.00 0.00 -0.01
3 6 0.01 0.01 0.04 0.01 0.00 -0.09 0.00 0.00 0.09
4 8 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.02
5 6 0.01 0.03 0.02 0.00 0.00 -0.01 0.01 0.00 -0.18
6 1 0.00 0.07 -0.15 -0.02 0.00 0.21 -0.05 -0.03 0.97
7 6 -0.03 0.02 -0.05 -0.07 0.06 -0.13 0.00 0.00 0.00
8 6 0.00 -0.01 0.03 0.03 -0.02 0.04 0.00 0.00 0.00
9 6 0.01 -0.02 0.02 0.02 -0.03 0.05 0.00 0.00 0.00
10 6 -0.01 0.00 0.01 0.03 -0.01 0.02 0.00 0.00 0.00
11 1 -0.04 0.04 -0.06 -0.06 0.07 -0.14 0.00 0.00 0.00
12 6 0.01 -0.01 0.00 0.01 -0.02 0.02 0.00 0.00 0.00
13 1 -0.04 0.04 -0.08 -0.09 0.08 -0.16 0.00 0.00 0.00
14 6 0.02 -0.01 0.03 0.03 -0.04 0.07 0.00 0.00 0.00
15 1 -0.09 0.06 -0.15 -0.16 0.18 -0.35 0.00 0.00 0.00
16 1 -0.09 0.07 -0.16 -0.19 0.17 -0.36 0.00 0.00 0.01
17 1 -0.09 0.10 -0.19 -0.25 0.23 -0.45 0.01 0.00 0.01
18 6 -0.07 -0.07 -0.11 0.03 0.03 0.04 -0.02 -0.01 -0.02
19 6 0.02 0.03 0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00
20 6 0.02 0.02 0.05 -0.02 -0.01 -0.01 0.01 0.00 0.00
21 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00
22 1 -0.11 -0.11 -0.16 0.04 0.03 0.06 0.01 0.01 0.02
23 6 0.01 0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00
24 1 -0.10 -0.11 -0.15 0.03 0.04 0.06 0.00 0.00 0.00
25 6 0.04 0.04 0.06 -0.01 -0.02 -0.02 0.01 0.00 0.01
26 1 -0.20 -0.21 -0.33 0.08 0.07 0.12 -0.02 -0.01 -0.02
27 1 -0.20 -0.20 -0.33 0.06 0.09 0.13 -0.01 -0.04 -0.04
28 1 -0.26 -0.26 -0.42 0.12 0.11 0.16 -0.05 -0.05 -0.06
28 29 30
A A A
Frequencies -- 855.1441 857.6604 908.1280
Red. masses -- 1.2470 1.2445 4.8144
Frc consts -- 0.5373 0.5393 2.3393
IR Inten -- 0.3746 0.8758 40.5451
Atom AN X Y Z X Y Z X Y Z
1 7 0.01 0.01 0.00 0.00 0.00 0.00 -0.11 -0.23 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.14 -0.03
3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.02
4 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.15 0.36 0.01
5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.02 -0.01
6 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.22 -0.57 0.00
7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01
8 6 0.00 0.00 0.00 0.03 -0.03 0.06 -0.01 0.02 -0.04
9 6 0.00 0.00 0.00 -0.03 0.03 -0.06 -0.04 0.05 -0.01
10 6 0.00 0.00 0.00 0.03 -0.03 0.06 0.05 0.00 -0.02
11 1 0.01 -0.01 0.03 -0.20 0.20 -0.40 0.14 -0.13 0.25
12 6 0.00 0.00 0.00 -0.03 0.03 -0.06 -0.01 0.06 0.04
13 1 -0.01 0.01 -0.02 0.21 -0.21 0.41 0.10 -0.09 0.26
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.04
15 1 0.01 -0.01 0.03 -0.20 0.20 -0.40 0.03 0.06 -0.06
16 1 -0.02 0.01 -0.03 0.20 -0.19 0.39 0.02 0.14 -0.05
17 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.13 0.10 -0.30
18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01
19 6 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00
20 6 -0.04 -0.04 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00
21 6 0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.02 0.00
22 1 -0.24 -0.25 -0.39 -0.02 -0.02 -0.03 0.00 0.00 0.00
23 6 -0.03 -0.03 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.00
24 1 0.25 0.25 0.38 0.02 0.02 0.02 0.01 0.02 0.04
25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01
26 1 -0.21 -0.21 -0.35 -0.01 -0.01 -0.02 -0.03 0.00 -0.04
27 1 0.21 0.22 0.35 0.01 0.01 0.02 0.01 0.04 0.04
28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03
31 32 33
A A A
Frequencies -- 913.7581 922.2569 943.8677
Red. masses -- 1.3350 1.4639 7.8083
Frc consts -- 0.6567 0.7336 4.0986
IR Inten -- 2.1337 4.6260 5.0299
Atom AN X Y Z X Y Z X Y Z
1 7 0.01 0.00 0.00 -0.03 0.04 0.00 0.51 0.15 0.02
2 6 0.01 0.00 -0.01 -0.02 0.03 -0.02 0.14 -0.05 -0.02
3 6 0.00 0.00 0.02 0.01 0.02 0.00 -0.09 -0.17 0.01
4 8 -0.01 0.00 0.00 -0.01 -0.07 0.00 -0.20 0.13 0.00
5 6 0.00 0.01 -0.01 0.04 0.01 0.00 -0.34 -0.08 -0.02
6 1 0.00 0.01 0.02 -0.02 0.10 0.00 -0.31 -0.18 -0.03
7 6 0.00 0.00 0.00 0.03 -0.01 0.04 0.04 0.01 0.04
8 6 0.00 0.00 0.00 -0.04 0.03 -0.07 -0.01 0.00 0.00
9 6 0.00 0.00 -0.01 -0.04 0.03 -0.08 -0.01 0.01 -0.06
10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 -0.01
11 1 0.01 -0.01 0.03 0.21 -0.23 0.45 0.06 -0.01 0.05
12 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.04 0.01
13 1 0.02 -0.02 0.03 0.25 -0.25 0.47 0.16 -0.17 0.26
14 6 0.00 0.00 0.01 0.05 -0.03 0.08 0.02 -0.01 0.02
15 1 0.00 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.11 0.16
16 1 -0.01 0.01 -0.02 -0.06 0.03 -0.09 -0.10 0.03 -0.17
17 1 -0.01 0.01 -0.03 -0.22 0.22 -0.44 -0.04 0.05 -0.14
18 6 -0.02 -0.02 -0.04 0.00 0.01 0.00 0.03 -0.03 0.01
19 6 0.04 0.04 0.06 0.00 0.00 0.00 0.01 0.02 0.00
20 6 0.04 0.05 0.07 0.00 0.00 -0.01 -0.02 -0.01 -0.01
21 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.06
22 1 -0.25 -0.26 -0.40 0.01 0.01 0.02 -0.03 -0.01 -0.06
23 6 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 0.04
24 1 -0.28 -0.29 -0.45 0.03 0.02 0.03 0.04 0.08 0.12
25 6 -0.04 -0.05 -0.07 0.00 0.00 0.00 0.01 -0.01 0.01
26 1 0.03 0.03 0.04 0.01 0.00 0.02 0.05 0.16 0.13
27 1 0.06 0.05 0.09 -0.01 -0.02 -0.02 -0.11 -0.05 -0.11
28 1 0.25 0.25 0.41 -0.02 -0.01 -0.02 -0.03 -0.05 -0.02
34 35 36
A A A
Frequencies -- 949.9066 954.3129 962.4009
Red. masses -- 1.3434 1.3459 1.1618
Frc consts -- 0.7142 0.7222 0.6340
IR Inten -- 0.7437 0.3289 0.2596
Atom AN X Y Z X Y Z X Y Z
1 7 0.03 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00
3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00
4 8 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00
5 6 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00
6 1 -0.02 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00
7 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00
8 6 0.00 0.00 -0.01 -0.04 0.03 -0.07 0.00 0.00 0.00
9 6 0.00 0.00 0.00 0.03 -0.03 0.06 0.00 0.00 0.00
10 6 0.00 0.00 0.00 0.03 -0.03 0.07 0.00 0.00 0.00
11 1 0.02 -0.02 0.04 0.19 -0.20 0.40 0.00 0.01 -0.01
12 6 0.00 0.00 -0.01 -0.04 0.03 -0.08 0.00 0.00 0.00
13 1 0.00 0.00 -0.01 -0.20 0.19 -0.39 0.00 -0.01 0.01
14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00
15 1 -0.01 0.00 -0.01 -0.18 0.17 -0.34 0.01 -0.01 0.02
16 1 0.02 -0.02 0.03 0.23 -0.24 0.45 0.00 0.00 0.00
17 1 -0.01 0.01 -0.03 -0.05 0.05 -0.09 0.00 0.00 -0.01
18 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.02
19 6 -0.04 -0.04 -0.06 0.01 0.00 0.00 -0.01 -0.01 -0.02
20 6 0.03 0.04 0.05 0.00 0.00 0.00 0.00 -0.01 0.00
21 6 0.04 0.04 0.06 0.00 0.00 -0.01 0.03 0.03 0.05
22 1 0.21 0.22 0.35 -0.01 -0.02 -0.03 0.14 0.14 0.22
23 6 -0.04 -0.05 -0.07 0.00 0.00 0.01 0.02 0.02 0.04
24 1 -0.22 -0.21 -0.33 0.01 0.02 0.03 0.10 0.09 0.15
25 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.06
26 1 -0.22 -0.21 -0.34 0.01 0.02 0.01 -0.26 -0.27 -0.43
27 1 0.27 0.27 0.43 -0.03 -0.02 -0.04 -0.21 -0.21 -0.34
28 1 -0.05 -0.06 -0.08 0.01 0.01 0.02 0.26 0.27 0.43
37 38 39
A A A
Frequencies -- 963.7523 992.9477 1020.8006
Red. masses -- 1.1615 8.1670 6.2523
Frc consts -- 0.6356 4.7443 3.8386
IR Inten -- 0.1428 16.7615 0.2137
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.00 -0.25 0.06 -0.01 0.01 0.01 0.00
2 6 0.00 0.00 0.00 0.19 0.20 0.01 -0.01 0.00 0.00
3 6 0.00 0.00 0.00 0.30 -0.19 0.01 0.00 0.00 0.00
4 8 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.00
5 6 0.00 0.00 0.00 -0.08 -0.16 -0.01 0.00 0.01 0.00
6 1 0.00 0.00 0.00 -0.15 -0.04 0.00 -0.01 0.01 0.02
7 6 0.01 -0.01 0.02 0.13 0.16 -0.01 0.00 0.00 0.00
8 6 0.01 -0.01 0.02 -0.03 0.01 0.04 0.01 -0.04 -0.02
9 6 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.04 0.00 0.02
10 6 -0.03 0.03 -0.06 -0.18 0.00 0.08 0.00 0.00 0.00
11 1 -0.12 0.13 -0.26 -0.12 0.04 -0.04 0.01 -0.04 -0.03
12 6 -0.02 0.02 -0.04 0.04 -0.16 -0.09 0.00 0.00 0.00
13 1 -0.09 0.09 -0.17 0.03 -0.09 0.00 -0.03 0.00 0.03
14 6 0.03 -0.03 0.06 0.02 0.02 0.00 0.03 0.03 0.00
15 1 0.24 -0.23 0.46 -0.19 -0.11 0.09 0.01 0.00 0.00
16 1 0.19 -0.18 0.36 -0.04 -0.19 -0.10 -0.01 0.00 0.00
17 1 -0.24 0.22 -0.46 0.02 0.00 -0.01 0.03 0.04 0.01
18 6 0.00 0.00 0.00 0.18 -0.20 0.01 -0.01 0.01 0.00
19 6 0.00 0.00 0.00 0.02 0.03 -0.03 0.33 0.02 -0.22
20 6 0.00 0.00 0.00 -0.03 -0.02 0.04 -0.07 -0.31 0.24
21 6 0.00 0.00 0.00 0.04 0.20 -0.14 -0.01 -0.03 0.03
22 1 -0.01 -0.01 -0.01 0.02 0.09 -0.06 0.33 0.05 -0.25
23 6 0.00 0.00 0.00 -0.23 0.01 0.13 0.03 0.00 -0.03
24 1 0.00 0.00 0.00 -0.09 -0.04 0.03 -0.13 -0.32 0.24
25 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.26 0.29 -0.02
26 1 0.01 0.01 0.01 -0.05 0.25 -0.13 -0.02 -0.01 0.02
27 1 0.00 0.00 0.00 -0.28 0.13 0.09 0.03 0.03 0.00
28 1 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.27 0.30 -0.03
40 41 42
A A A
Frequencies -- 1021.3225 1054.9802 1064.7833
Red. masses -- 6.2601 2.9028 2.0029
Frc consts -- 3.8473 1.9035 1.3380
IR Inten -- 0.3256 2.4988 1.2559
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.00 0.02 0.03 0.00 0.02 -0.02 0.00
2 6 0.00 0.00 0.00 -0.05 -0.02 0.00 -0.03 -0.03 0.00
3 6 0.00 0.00 0.00 0.03 -0.01 0.00 -0.05 0.03 0.00
4 8 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.02 0.02 0.00 0.02 0.03 0.00
6 1 -0.01 0.00 0.00 -0.04 0.13 0.01 0.03 0.00 0.00
7 6 0.00 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00
8 6 -0.11 0.32 0.21 -0.06 0.00 0.03 0.05 -0.01 -0.03
9 6 0.35 -0.02 -0.19 0.02 -0.06 -0.04 -0.01 0.05 0.03
10 6 0.03 0.00 -0.02 0.16 -0.06 -0.11 -0.06 0.05 0.06
11 1 -0.11 0.33 0.23 -0.26 -0.11 0.09 0.24 0.08 -0.07
12 6 -0.01 0.03 0.02 -0.09 0.12 0.11 0.06 -0.05 -0.06
13 1 0.35 -0.06 -0.21 -0.03 -0.25 -0.11 0.04 0.25 0.12
14 6 -0.25 -0.30 -0.02 0.06 0.08 0.01 -0.05 -0.06 0.00
15 1 0.01 -0.02 -0.01 0.11 -0.31 -0.20 -0.01 0.29 0.14
16 1 -0.01 0.02 0.01 -0.36 0.00 0.19 0.29 0.05 -0.12
17 1 -0.25 -0.32 -0.03 0.06 0.10 0.02 -0.07 -0.06 0.00
18 6 0.00 0.00 0.00 0.04 -0.05 0.00 -0.02 0.02 0.00
19 6 0.03 0.00 -0.03 -0.01 -0.04 0.03 -0.01 -0.06 0.04
20 6 -0.01 -0.03 0.03 0.05 0.00 -0.03 0.06 0.01 -0.04
21 6 0.00 0.00 0.00 0.06 0.10 -0.10 0.07 0.06 -0.08
22 1 0.04 0.01 -0.02 0.04 -0.20 0.10 0.07 -0.30 0.15
23 6 0.01 0.00 0.00 -0.12 -0.04 0.10 -0.07 -0.06 0.08
24 1 -0.02 -0.04 0.02 0.21 -0.09 -0.09 0.29 -0.10 -0.11
25 6 -0.03 0.03 0.00 -0.05 0.06 -0.01 -0.07 0.08 0.00
26 1 -0.01 0.00 0.00 0.28 0.00 -0.17 0.34 -0.06 -0.17
27 1 0.00 0.00 0.00 -0.06 -0.24 0.19 0.02 -0.34 0.20
28 1 -0.03 0.03 0.00 -0.06 0.07 -0.01 -0.09 0.08 0.00
43 44 45
A A A
Frequencies -- 1109.0648 1113.1152 1119.5365
Red. masses -- 2.0849 1.6226 1.9078
Frc consts -- 1.5110 1.1845 1.4089
IR Inten -- 0.5373 4.8887 1.3025
Atom AN X Y Z X Y Z X Y Z
1 7 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.05 0.00
2 6 -0.09 -0.04 -0.01 0.01 0.01 0.00 -0.07 -0.04 0.01
3 6 0.06 -0.03 0.01 -0.01 0.02 0.01 0.04 -0.03 -0.01
4 8 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00
5 6 0.04 0.01 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00
6 1 -0.06 0.19 0.01 0.03 -0.11 0.02 -0.09 0.24 0.00
7 6 -0.11 -0.08 0.03 0.03 0.01 -0.01 -0.05 -0.12 -0.02
8 6 0.00 -0.08 -0.04 0.01 0.04 0.01 0.05 0.07 0.01
9 6 0.05 0.05 0.00 -0.04 -0.03 0.01 -0.09 -0.04 0.03
10 6 0.08 0.04 -0.02 -0.04 -0.01 0.01 -0.03 0.01 0.02
11 1 -0.04 -0.12 -0.02 0.12 0.09 -0.01 0.50 0.27 -0.09
12 6 0.02 -0.01 -0.02 0.00 0.02 0.01 0.01 0.10 0.04
13 1 0.16 0.43 0.16 -0.08 -0.18 -0.06 -0.13 -0.18 -0.02
14 6 -0.07 -0.01 0.03 0.03 -0.01 -0.02 0.03 -0.06 -0.04
15 1 0.17 0.36 0.09 -0.07 -0.13 -0.03 -0.04 -0.04 0.00
16 1 0.03 -0.01 -0.02 0.06 0.05 0.00 0.31 0.24 -0.04
17 1 -0.27 0.15 0.21 0.14 -0.10 -0.12 0.27 -0.25 -0.27
18 6 0.09 -0.07 -0.02 0.01 0.06 -0.04 0.06 -0.08 0.01
19 6 -0.04 0.04 0.00 -0.09 0.05 0.03 0.03 0.00 -0.01
20 6 0.00 -0.05 0.03 0.04 -0.09 0.03 -0.02 0.01 0.00
21 6 -0.02 0.00 0.01 0.01 -0.07 0.04 -0.01 0.04 -0.02
22 1 -0.13 0.32 -0.13 -0.19 0.31 -0.09 0.01 0.05 -0.05
23 6 -0.06 0.03 0.02 -0.06 0.01 0.03 -0.01 0.02 0.00
24 1 0.01 -0.08 0.02 0.41 -0.27 -0.10 -0.20 0.09 0.06
25 6 0.05 -0.01 -0.03 0.04 0.05 -0.05 0.01 -0.03 0.01
26 1 -0.04 0.01 0.02 0.25 -0.19 -0.03 -0.14 0.10 0.02
27 1 -0.15 0.27 -0.08 -0.12 0.18 -0.03 -0.04 0.08 -0.03
28 1 0.18 0.09 -0.17 0.29 0.25 -0.34 -0.04 -0.07 0.07
46 47 48
A A A
Frequencies -- 1164.7581 1195.1352 1195.7709
Red. masses -- 2.6626 1.0927 1.0926
Frc consts -- 2.1283 0.9196 0.9205
IR Inten -- 32.8832 0.0216 0.0058
Atom AN X Y Z X Y Z X Y Z
1 7 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 8 0.23 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00
5 6 -0.24 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
6 1 -0.61 0.70 0.01 0.00 0.00 0.00 0.00 0.00 0.00
7 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00
8 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00
9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.01
11 1 -0.02 -0.01 0.00 0.02 0.01 -0.01 -0.16 -0.07 0.04
12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.02 0.01
13 1 0.01 0.05 0.01 -0.01 -0.03 -0.01 0.03 0.14 0.06
14 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.03 -0.04
15 1 0.01 0.02 0.01 -0.02 -0.08 -0.03 0.11 0.45 0.16
16 1 0.00 0.00 0.00 0.08 0.04 -0.02 -0.42 -0.20 0.11
17 1 -0.02 0.01 0.02 -0.08 0.06 0.07 0.43 -0.33 -0.38
18 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.03 -0.02 -0.01 0.01 0.00 0.00
22 1 -0.01 -0.01 0.00 -0.04 0.13 -0.06 -0.01 0.02 -0.01
23 6 0.00 0.00 0.00 -0.01 0.04 -0.02 0.00 0.01 0.00
24 1 -0.01 -0.01 -0.01 0.16 -0.07 -0.06 0.03 -0.01 -0.01
25 6 0.00 0.00 0.00 -0.04 -0.03 0.04 -0.01 -0.01 0.01
26 1 0.02 -0.02 -0.01 0.40 -0.19 -0.13 0.07 -0.03 -0.02
27 1 0.01 -0.01 0.01 -0.14 0.44 -0.19 -0.03 0.08 -0.04
28 1 0.00 0.00 0.00 -0.39 -0.32 0.43 -0.07 -0.06 0.08
49 50 51
A A A
Frequencies -- 1217.7535 1219.8353 1284.1652
Red. masses -- 1.1374 1.1401 2.8661
Frc consts -- 0.9938 0.9995 2.7847
IR Inten -- 1.5349 1.3088 1.7507
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.10 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.04 0.00
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.11 0.01
4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.04 -0.01
6 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.21 -0.71 -0.01
7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.14 -0.02
8 6 -0.02 -0.01 0.01 0.05 0.02 -0.02 -0.03 -0.02 0.01
9 6 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.02 -0.02 0.00
10 6 0.00 0.02 0.01 -0.01 -0.04 -0.01 0.05 0.02 -0.02
11 1 -0.16 -0.07 0.04 0.42 0.19 -0.11 0.13 0.05 -0.04
12 6 0.02 0.01 0.00 -0.04 -0.02 0.01 0.00 0.05 0.02
13 1 -0.04 -0.16 -0.06 0.11 0.43 0.17 0.04 0.23 0.09
14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00
15 1 0.04 0.15 0.06 -0.10 -0.40 -0.15 0.08 0.13 0.02
16 1 0.15 0.07 -0.04 -0.41 -0.20 0.11 0.14 0.12 -0.01
17 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01
18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.07
19 6 -0.02 0.05 -0.02 -0.01 0.02 -0.01 -0.01 -0.01 0.02
20 6 -0.05 0.02 0.02 -0.02 0.01 0.01 -0.04 0.01 0.02
21 6 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.02 0.02
22 1 -0.14 0.42 -0.19 -0.05 0.16 -0.07 0.06 -0.29 0.12
23 6 0.01 -0.04 0.02 0.00 -0.01 0.01 0.02 -0.02 0.00
24 1 -0.40 0.19 0.14 -0.15 0.07 0.05 -0.12 0.04 0.04
25 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01
26 1 0.42 -0.20 -0.13 0.16 -0.08 -0.05 0.11 -0.08 -0.02
27 1 0.12 -0.38 0.16 0.04 -0.14 0.06 0.02 -0.01 -0.01
28 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.04 -0.03 0.04
52 53 54
A A A
Frequencies -- 1331.7543 1348.7689 1355.6703
Red. masses -- 2.9219 1.9778 2.0179
Frc consts -- 3.0533 2.1199 2.1851
IR Inten -- 11.8570 5.6185 1.1009
Atom AN X Y Z X Y Z X Y Z
1 7 0.04 -0.04 0.00 -0.02 0.05 0.00 0.00 -0.01 0.00
2 6 -0.10 -0.02 0.00 0.07 -0.03 0.01 0.02 0.04 -0.01
3 6 -0.10 0.14 0.00 -0.06 0.02 -0.01 0.04 0.03 -0.01
4 8 0.05 -0.09 0.00 0.00 -0.03 0.00 0.01 -0.03 0.00
5 6 -0.09 0.17 0.00 -0.01 0.06 0.00 -0.05 0.03 0.00
6 1 0.35 -0.57 0.01 0.14 -0.19 0.00 0.08 -0.20 0.00
7 6 0.02 0.09 0.03 0.10 -0.11 -0.10 -0.11 0.04 0.07
8 6 0.03 0.01 -0.01 -0.03 0.01 0.02 0.01 -0.01 -0.01
9 6 0.01 0.01 0.00 -0.02 0.02 0.02 0.01 -0.03 -0.02
10 6 -0.02 -0.02 0.00 0.01 0.07 0.03 0.01 -0.06 -0.03
11 1 0.00 0.00 0.00 -0.38 -0.15 0.11 0.31 0.12 -0.09
12 6 0.02 -0.02 -0.02 -0.07 -0.01 0.03 0.06 0.03 -0.02
13 1 -0.04 -0.21 -0.08 0.08 0.45 0.18 -0.04 -0.23 -0.10
14 6 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01
15 1 -0.03 -0.02 0.00 -0.07 -0.25 -0.08 0.08 0.24 0.08
16 1 -0.10 -0.08 0.01 0.26 0.15 -0.06 -0.16 -0.08 0.04
17 1 0.01 -0.01 -0.01 0.05 -0.04 -0.05 -0.04 0.04 0.04
18 6 0.17 -0.12 -0.04 -0.03 -0.09 0.07 -0.11 -0.09 0.11
19 6 0.02 -0.07 0.03 0.02 0.00 -0.01 0.01 0.03 -0.02
20 6 0.03 -0.03 0.00 0.03 0.00 -0.02 0.03 0.01 -0.02
21 6 -0.03 0.06 -0.02 0.04 0.00 -0.03 0.08 -0.02 -0.03
22 1 -0.03 0.11 -0.05 -0.08 0.33 -0.15 -0.10 0.37 -0.18
23 6 -0.05 -0.02 0.04 -0.02 0.04 -0.02 -0.01 0.08 -0.04
24 1 -0.37 0.15 0.14 0.19 -0.08 -0.07 0.36 -0.15 -0.14
25 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.02
26 1 -0.09 0.10 -0.01 -0.20 0.12 0.05 -0.27 0.15 0.08
27 1 -0.15 0.26 -0.08 0.04 -0.12 0.06 0.11 -0.28 0.11
28 1 0.00 0.01 0.00 -0.04 -0.03 0.04 -0.06 -0.05 0.07
55 56 57
A A A
Frequencies -- 1380.8989 1383.8745 1422.2075
Red. masses -- 2.7210 2.9803 4.6288
Frc consts -- 3.0570 3.3629 5.5162
IR Inten -- 0.3902 0.5076 47.4761
Atom AN X Y Z X Y Z X Y Z
1 7 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.13 0.18 0.00
2 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.35 -0.14 0.00
3 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.23 -0.12 0.00
4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00
5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.09 0.12 0.01
6 1 0.01 -0.04 0.00 0.00 0.02 0.00 0.20 -0.02 0.00
7 6 0.00 0.00 0.00 -0.07 0.05 0.06 -0.07 -0.02 0.00
8 6 0.02 0.01 -0.01 0.18 0.10 -0.05 -0.04 0.00 0.02
9 6 -0.01 -0.02 -0.01 -0.06 -0.19 -0.07 -0.03 -0.03 0.00
10 6 0.00 -0.01 0.00 -0.03 -0.11 -0.04 -0.01 -0.10 -0.04
11 1 -0.09 -0.04 0.03 -0.47 -0.20 0.13 0.24 0.15 -0.07
12 6 0.01 0.00 0.00 0.11 0.06 -0.03 0.08 0.07 -0.01
13 1 0.02 0.09 0.04 0.11 0.49 0.19 -0.03 -0.01 -0.01
14 6 -0.02 0.01 0.01 -0.14 0.10 0.12 0.01 0.00 -0.01
15 1 -0.01 -0.05 -0.02 -0.05 -0.17 -0.06 0.12 0.42 0.14
16 1 0.04 0.02 -0.01 0.15 0.07 -0.03 -0.24 -0.08 0.08
17 1 0.04 -0.04 -0.04 0.28 -0.22 -0.25 -0.21 0.17 0.18
18 6 -0.05 -0.04 0.06 0.01 0.02 -0.01 0.03 0.00 0.00
19 6 -0.06 0.17 -0.07 0.01 -0.02 0.01 0.01 0.00 -0.01
20 6 0.18 -0.09 -0.05 -0.03 0.01 0.01 0.01 0.00 -0.02
21 6 0.10 -0.05 -0.03 -0.02 0.01 0.01 -0.05 0.03 0.01
22 1 0.13 -0.46 0.20 -0.01 0.04 -0.01 0.04 -0.06 0.03
23 6 -0.04 0.10 -0.04 0.01 -0.02 0.01 0.02 -0.05 0.02
24 1 -0.46 0.21 0.15 0.05 -0.02 -0.02 -0.11 0.08 0.04
25 6 -0.12 -0.09 0.13 0.02 0.01 -0.02 -0.01 0.00 0.01
26 1 0.16 -0.08 -0.05 -0.01 0.00 0.00 0.16 -0.06 -0.06
27 1 -0.07 0.18 -0.07 0.01 -0.02 0.01 -0.07 0.22 -0.09
28 1 0.25 0.20 -0.28 -0.03 -0.03 0.03 0.12 0.10 -0.14
58 59 60
A A A
Frequencies -- 1483.6620 1502.8795 1504.9545
Red. masses -- 3.0433 2.5185 2.4604
Frc consts -- 3.9469 3.3515 3.2832
IR Inten -- 19.2184 4.9264 7.7581
Atom AN X Y Z X Y Z X Y Z
1 7 0.03 -0.13 0.00 -0.02 0.07 0.00 -0.04 0.05 0.00
2 6 0.09 0.26 0.00 -0.06 -0.13 -0.01 0.07 -0.06 -0.01
3 6 -0.09 0.02 -0.01 0.10 -0.03 -0.01 -0.04 -0.05 0.01
4 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00
5 6 0.00 -0.03 0.00 -0.02 0.06 0.00 0.02 0.05 0.00
6 1 -0.05 0.06 0.00 0.09 -0.13 0.00 0.07 -0.02 0.00
7 6 -0.07 -0.02 0.03 -0.02 0.03 0.03 -0.10 0.08 0.08
8 6 -0.08 -0.06 0.01 0.04 -0.02 -0.03 -0.02 -0.09 -0.03
9 6 0.03 -0.06 -0.05 0.03 0.06 0.01 0.09 0.04 -0.02
10 6 0.06 0.02 -0.02 0.01 0.06 0.03 0.09 0.10 0.01
11 1 0.32 0.11 -0.09 -0.11 -0.09 0.00 0.20 0.00 -0.11
12 6 -0.09 -0.03 0.03 0.01 -0.04 -0.02 -0.08 -0.10 -0.01
13 1 0.11 0.21 0.05 -0.04 -0.24 -0.10 0.05 -0.19 -0.12
14 6 0.00 0.05 0.02 -0.04 0.00 0.02 -0.07 0.05 0.06
15 1 0.08 0.04 -0.02 -0.07 -0.26 -0.09 -0.01 -0.34 -0.16
16 1 0.38 0.20 -0.10 -0.03 -0.07 -0.02 0.34 0.08 -0.13
17 1 0.20 -0.10 -0.15 0.09 -0.12 -0.10 0.37 -0.28 -0.32
18 6 -0.03 -0.04 0.05 -0.08 -0.06 0.08 0.04 0.03 -0.04
19 6 0.06 -0.05 -0.01 0.07 0.00 -0.04 -0.04 0.03 0.01
20 6 0.01 0.05 -0.04 -0.06 0.09 -0.02 0.00 -0.04 0.02
21 6 -0.06 0.07 -0.01 -0.10 0.09 0.01 0.04 -0.05 0.01
22 1 0.00 0.18 -0.10 0.08 0.02 -0.07 0.00 -0.13 0.08
23 6 0.05 -0.10 0.03 0.09 -0.07 -0.01 -0.04 0.06 -0.01
24 1 -0.01 0.07 -0.03 0.29 -0.07 -0.14 -0.05 -0.02 0.05
25 6 -0.04 -0.01 0.03 -0.04 -0.06 0.06 0.03 0.02 -0.03
26 1 0.17 -0.03 -0.09 0.40 -0.15 -0.16 -0.12 0.02 0.06
27 1 -0.09 0.33 -0.16 0.02 0.18 -0.13 0.03 -0.18 0.10
28 1 0.20 0.19 -0.24 0.31 0.22 -0.33 -0.15 -0.13 0.17
61 62 63
A A A
Frequencies -- 1547.9656 1568.5095 1632.6411
Red. masses -- 2.2829 3.1917 5.5565
Frc consts -- 3.2230 4.6265 8.7263
IR Inten -- 7.8572 0.7157 9.3734
Atom AN X Y Z X Y Z X Y Z
1 7 0.02 -0.03 0.00 0.01 -0.06 0.00 -0.02 0.04 0.00
2 6 -0.03 0.05 0.00 0.10 0.19 0.01 0.06 -0.09 0.01
3 6 -0.03 -0.04 0.00 -0.08 0.00 0.00 -0.08 0.30 0.00
4 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00
5 6 0.00 0.07 0.00 0.01 0.00 0.00 0.01 -0.25 0.00
6 1 0.09 -0.07 0.01 0.00 0.01 0.00 -0.32 0.22 0.00
7 6 0.04 0.02 -0.01 -0.12 -0.15 -0.01 0.08 -0.05 -0.08
8 6 -0.03 0.01 0.02 0.08 -0.01 -0.05 -0.11 -0.01 0.05
9 6 0.00 -0.05 -0.02 -0.04 0.06 0.05 -0.02 0.10 0.06
10 6 -0.01 -0.05 -0.02 0.02 0.16 0.07 0.06 -0.08 -0.07
11 1 0.10 0.08 -0.01 -0.31 -0.22 0.06 0.15 0.12 -0.02
12 6 -0.05 0.00 0.02 0.15 0.06 -0.05 0.10 -0.04 -0.07
13 1 0.06 0.18 0.07 -0.15 -0.32 -0.09 -0.10 -0.18 -0.05
14 6 0.04 0.02 -0.01 -0.06 -0.09 -0.01 -0.15 0.11 0.13
15 1 0.05 0.18 0.06 -0.13 -0.42 -0.13 0.11 0.06 -0.03
16 1 0.12 0.09 -0.02 -0.40 -0.21 0.10 -0.05 -0.12 -0.03
17 1 -0.01 0.07 0.04 -0.11 -0.09 0.01 0.22 -0.17 -0.20
18 6 0.09 -0.09 0.00 0.05 -0.04 0.00 0.10 -0.02 -0.06
19 6 0.00 0.10 -0.06 0.00 0.03 -0.02 0.04 -0.12 0.05
20 6 -0.09 0.00 0.06 -0.01 -0.01 0.02 -0.03 -0.05 0.05
21 6 -0.12 0.02 0.06 -0.05 0.01 0.03 -0.04 0.09 -0.03
22 1 0.17 -0.39 0.14 0.06 -0.14 0.05 -0.04 0.14 -0.07
23 6 -0.02 0.12 -0.07 -0.02 0.05 -0.02 -0.01 0.16 -0.09
24 1 0.31 -0.20 -0.06 0.06 -0.05 0.00 0.08 -0.12 0.01
25 6 0.07 -0.06 0.00 0.04 -0.01 -0.02 -0.05 -0.13 0.11
26 1 0.35 -0.21 -0.08 0.11 -0.07 -0.02 0.14 0.02 -0.10
27 1 0.16 -0.40 0.15 0.04 -0.14 0.06 0.12 -0.22 0.07
28 1 0.05 -0.11 0.04 -0.01 -0.06 0.05 0.20 0.06 -0.16
64 65 66
A A A
Frequencies -- 1643.0778 1653.9231 1672.5907
Red. masses -- 5.4912 6.2135 5.5530
Frc consts -- 8.7344 10.0142 9.1529
IR Inten -- 2.4902 3.5263 0.1411
Atom AN X Y Z X Y Z X Y Z
1 7 -0.01 -0.01 0.00 -0.03 0.06 0.00 0.00 -0.01 0.00
2 6 0.02 0.02 -0.01 0.08 -0.14 -0.01 0.06 0.07 0.00
3 6 -0.03 -0.05 0.01 -0.03 0.25 -0.01 -0.02 0.00 0.00
4 8 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00
5 6 0.01 0.03 0.00 0.01 -0.21 0.00 0.00 0.00 0.00
6 1 0.04 0.00 0.01 -0.26 0.16 -0.01 0.00 0.00 0.00
7 6 -0.10 0.07 0.08 -0.15 0.12 0.12 -0.15 -0.19 -0.02
8 6 0.09 -0.01 -0.05 0.14 -0.01 -0.07 0.23 0.18 -0.03
9 6 0.02 -0.09 -0.06 0.06 -0.10 -0.08 0.13 0.27 0.07
10 6 -0.05 0.08 0.06 -0.07 0.09 0.08 -0.12 -0.24 -0.05
11 1 -0.11 -0.11 0.00 -0.14 -0.14 -0.01 -0.38 -0.10 0.15
12 6 -0.08 0.03 0.06 -0.14 0.02 0.08 -0.20 -0.17 0.02
13 1 0.09 0.14 0.02 0.12 0.14 0.00 -0.03 -0.40 -0.18
14 6 0.12 -0.10 -0.11 0.16 -0.11 -0.14 0.08 0.11 0.01
15 1 -0.10 -0.09 0.01 -0.13 -0.09 0.02 0.00 0.29 0.14
16 1 0.05 0.11 0.03 0.12 0.16 0.01 0.28 0.06 -0.12
17 1 -0.18 0.13 0.16 -0.20 0.17 0.18 0.10 0.11 0.00
18 6 0.15 0.11 -0.16 -0.08 -0.05 0.07 0.02 -0.01 0.00
19 6 -0.04 -0.13 0.10 0.09 -0.06 -0.02 -0.01 0.01 0.00
20 6 -0.16 0.00 0.10 0.16 -0.07 -0.05 -0.02 0.01 0.00
21 6 0.15 0.03 -0.12 -0.18 0.08 0.06 0.01 -0.01 0.00
22 1 -0.15 0.20 -0.02 0.07 0.06 -0.08 0.00 -0.02 0.01
23 6 0.08 0.11 -0.12 -0.09 0.08 0.01 0.01 -0.01 0.00
24 1 0.21 -0.18 -0.02 -0.19 0.08 0.05 0.02 -0.01 -0.01
25 6 -0.19 -0.15 0.21 0.12 0.00 -0.07 -0.01 0.00 0.00
26 1 -0.12 0.18 -0.04 0.24 -0.12 -0.07 -0.02 0.01 0.01
27 1 0.17 -0.11 -0.03 -0.04 -0.12 0.10 0.00 0.01 -0.01
28 1 0.26 0.22 -0.30 -0.03 -0.14 0.10 0.00 0.01 -0.01
67 68 69
A A A
Frequencies -- 1677.9554 3206.4522 3209.0730
Red. masses -- 6.1146 1.0861 1.0860
Frc consts -- 10.1432 6.5793 6.5894
IR Inten -- 12.2318 2.6999 0.0816
Atom AN X Y Z X Y Z X Y Z
1 7 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 -0.08 0.24 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 1 -0.19 0.12 0.00 -0.01 0.00 0.00 0.00 0.00 0.00
7 6 -0.03 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00
8 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01
9 6 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01
10 6 0.00 0.03 0.02 0.00 0.00 0.00 -0.04 0.00 0.02
11 1 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.04 0.12 0.07
12 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 -0.04 -0.02
13 1 0.03 0.03 0.00 0.00 0.00 0.00 0.13 -0.01 -0.07
14 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.04 0.04 0.00
15 1 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.43 -0.02 -0.23
16 1 0.01 0.03 0.01 0.00 0.00 0.00 -0.13 0.43 0.28
17 1 -0.03 0.02 0.03 0.00 0.00 0.00 -0.42 -0.51 -0.03
18 6 0.16 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00
19 6 -0.12 0.25 -0.08 0.01 0.00 0.00 0.00 0.00 0.00
20 6 -0.21 0.16 0.03 -0.01 -0.04 0.03 0.00 0.00 0.00
21 6 0.16 -0.14 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00
22 1 0.08 -0.37 0.19 -0.08 0.00 0.05 0.00 0.00 0.00
23 6 0.11 -0.21 0.06 0.04 0.00 -0.03 0.00 0.00 0.00
24 1 0.33 -0.10 -0.16 0.10 0.46 -0.37 0.00 0.01 -0.01
25 6 -0.06 0.10 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00
26 1 -0.21 0.03 0.12 0.05 0.24 -0.18 0.00 -0.01 0.00
27 1 -0.03 0.24 -0.14 -0.49 -0.02 0.32 0.00 0.00 0.00
28 1 -0.10 0.08 0.01 0.29 -0.32 0.02 0.00 0.00 0.00
70 71 72
A A A
Frequencies -- 3213.3587 3219.0273 3222.1152
Red. masses -- 1.0886 1.0899 1.0927
Frc consts -- 6.6228 6.6540 6.6839
IR Inten -- 0.9679 9.8274 18.4875
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00
9 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00
10 6 0.00 0.00 0.00 -0.05 0.00 0.03 0.00 0.00 0.00
11 1 0.00 0.00 0.00 -0.06 0.21 0.13 0.00 0.00 0.00
12 6 0.00 0.00 0.00 -0.01 0.05 0.03 0.00 0.00 0.00
13 1 0.01 0.00 0.00 -0.21 0.01 0.11 0.00 0.00 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 1 -0.01 0.00 0.01 0.59 -0.03 -0.31 0.01 0.00 -0.01
16 1 0.00 0.00 0.00 0.16 -0.53 -0.35 0.00 -0.01 -0.01
17 1 0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00
18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.02
20 6 -0.01 -0.04 0.03 0.00 0.00 0.00 0.01 0.03 -0.03
21 6 0.01 0.04 -0.03 0.00 0.00 0.00 0.01 0.03 -0.03
22 1 0.22 0.01 -0.15 -0.01 0.00 0.00 0.27 0.01 -0.18
23 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 -0.02
24 1 0.09 0.43 -0.34 0.00 0.01 -0.01 -0.08 -0.38 0.30
25 6 0.02 -0.03 0.00 0.00 0.00 0.00 -0.03 0.03 0.00
26 1 -0.11 -0.49 0.38 0.00 0.00 0.00 -0.09 -0.37 0.29
27 1 -0.10 -0.01 0.07 0.00 0.00 0.00 -0.42 -0.02 0.27
28 1 -0.29 0.33 -0.03 -0.01 0.01 0.00 0.27 -0.30 0.02
73 74 75
A A A
Frequencies -- 3229.3693 3231.0236 3237.7951
Red. masses -- 1.0941 1.0953 1.0977
Frc consts -- 6.7227 6.7368 6.7802
IR Inten -- 28.0723 26.9439 7.2582
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
9 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
10 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00
11 1 -0.09 0.30 0.19 0.01 -0.03 -0.02 0.00 -0.02 -0.01
12 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.29 -0.02 -0.16 -0.01 0.00 0.01 0.02 0.00 -0.01
14 6 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 1 0.31 -0.02 -0.17 -0.01 0.00 0.01 0.01 0.00 -0.01
16 1 -0.09 0.29 0.19 0.01 -0.03 -0.02 0.00 0.00 0.00
17 1 0.44 0.54 0.04 -0.03 -0.04 0.00 0.00 0.00 0.00
18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 6 0.00 0.00 0.00 -0.04 0.00 0.03 -0.05 0.00 0.03
20 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01
21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.03
22 1 0.03 0.00 -0.02 0.49 0.02 -0.32 0.58 0.02 -0.37
23 6 0.00 0.00 0.00 -0.04 0.00 0.03 0.02 0.00 -0.01
24 1 0.00 0.01 -0.01 0.04 0.20 -0.16 -0.02 -0.09 0.07
25 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.03 -0.03 0.00
26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.40 -0.31
27 1 0.04 0.00 -0.02 0.46 0.02 -0.30 -0.23 -0.01 0.15
28 1 0.03 -0.03 0.00 0.35 -0.40 0.03 -0.27 0.31 -0.02
76 77 78
A A A
Frequencies -- 3239.6543 3242.0826 3304.1638
Red. masses -- 1.0942 1.0965 1.0990
Frc consts -- 6.7665 6.7905 7.0693
IR Inten -- 12.4531 2.5669 0.1933
Atom AN X Y Z X Y Z X Y Z
1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.05 -0.01
6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.51 0.06
7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 6 0.01 -0.06 -0.03 0.01 -0.03 -0.02 0.00 0.00 0.00
9 6 0.04 0.00 -0.02 -0.06 0.00 0.03 0.00 0.00 0.00
10 6 0.03 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00
11 1 -0.18 0.62 0.40 -0.10 0.36 0.23 0.00 0.00 0.00
12 6 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.00 0.00 0.00
13 1 -0.46 0.02 0.25 0.64 -0.03 -0.35 0.00 0.00 0.00
14 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00
15 1 -0.29 0.01 0.15 -0.25 0.01 0.13 0.00 0.00 0.00
16 1 -0.04 0.13 0.08 0.09 -0.30 -0.19 0.00 0.00 0.00
17 1 -0.04 -0.06 -0.01 -0.15 -0.19 -0.01 0.00 0.00 0.00
18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 1 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01
25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
26 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 7 and mass 14.00307
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 8 and mass 15.99491
Atom 5 has atomic number 6 and mass 12.00000
Atom 6 has atomic number 1 and mass 1.00783
Atom 7 has atomic number 6 and mass 12.00000
Atom 8 has atomic number 6 and mass 12.00000
Atom 9 has atomic number 6 and mass 12.00000
Atom 10 has atomic number 6 and mass 12.00000
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 6 and mass 12.00000
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 6 and mass 12.00000
Atom 15 has atomic number 1 and mass 1.00783
Atom 16 has atomic number 1 and mass 1.00783
Atom 17 has atomic number 1 and mass 1.00783
Atom 18 has atomic number 6 and mass 12.00000
Atom 19 has atomic number 6 and mass 12.00000
Atom 20 has atomic number 6 and mass 12.00000
Atom 21 has atomic number 6 and mass 12.00000
Atom 22 has atomic number 1 and mass 1.00783
Atom 23 has atomic number 6 and mass 12.00000
Atom 24 has atomic number 1 and mass 1.00783
Atom 25 has atomic number 6 and mass 12.00000
Atom 26 has atomic number 1 and mass 1.00783
Atom 27 has atomic number 1 and mass 1.00783
Atom 28 has atomic number 1 and mass 1.00783
Molecular mass: 221.08406 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 2666.317314612.542566760.08855
X 0.99992 0.01080 -0.00643
Y -0.01080 0.99994 -0.00011
Z 0.00643 0.00018 0.99998
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.03248 0.01878 0.01281
Rotational constants (GHZ): 0.67687 0.39127 0.26697
Zero-point vibrational energy 579917.9 (Joules/Mol)
138.60371 (Kcal/Mol)
Warning -- explicit consideration of 17 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 55.57 61.19 103.55 164.26 181.47
(Kelvin) 214.21 357.84 432.67 442.24 509.07
570.07 593.27 599.90 727.76 734.76
809.72 881.52 909.61 916.25 979.51
985.10 992.26 1020.40 1036.76 1097.92
1112.18 1185.02 1230.36 1233.98 1306.59
1314.69 1326.92 1358.01 1366.70 1373.04
1384.68 1386.62 1428.63 1468.70 1469.45
1517.88 1531.98 1595.69 1601.52 1610.76
1675.82 1719.53 1720.45 1752.07 1755.07
1847.62 1916.10 1940.58 1950.50 1986.80
1991.08 2046.24 2134.66 2162.31 2165.29
2227.17 2256.73 2349.00 2364.02 2379.62
2406.48 2414.20 4613.36 4617.13 4623.30
4631.46 4635.90 4646.34 4648.72 4658.46
4661.13 4664.63 4753.95
Zero-point correction= 0.220879 (Hartree/Particle)
Thermal correction to Energy= 0.233620
Thermal correction to Enthalpy= 0.234564
Thermal correction to Gibbs Free Energy= 0.180236
Sum of electronic and zero-point Energies= -707.193961
Sum of electronic and thermal Energies= -707.181220
Sum of electronic and thermal Enthalpies= -707.180276
Sum of electronic and thermal Free Energies= -707.234604
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 146.599 51.078 114.342
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 42.083
Rotational 0.889 2.981 32.786
Vibrational 144.821 45.116 39.473
Vibration 1 0.594 1.981 5.329
Vibration 2 0.595 1.980 5.138
Vibration 3 0.598 1.967 4.099
Vibration 4 0.607 1.938 3.197
Vibration 5 0.611 1.927 3.004
Vibration 6 0.618 1.904 2.686
Vibration 7 0.662 1.765 1.740
Vibration 8 0.693 1.672 1.413
Vibration 9 0.697 1.660 1.376
Vibration 10 0.730 1.567 1.149
Vibration 11 0.763 1.478 0.977
Vibration 12 0.776 1.443 0.918
Vibration 13 0.780 1.433 0.902
Vibration 14 0.861 1.237 0.644
Vibration 15 0.866 1.226 0.632
Vibration 16 0.919 1.112 0.518
Vibration 17 0.972 1.005 0.428
Q Log10(Q) Ln(Q)
Total Bot 0.125112D-82 -82.902702 -190.890527
Total V=0 0.494769D+19 18.694403 43.045453
Vib (Bot) 0.296659D-97 -97.527742 -224.565926
Vib (Bot) 1 0.535779D+01 0.728985 1.678551
Vib (Bot) 2 0.486411D+01 0.687003 1.581884
Vib (Bot) 3 0.286496D+01 0.457119 1.052555
Vib (Bot) 4 0.179234D+01 0.253420 0.583521
Vib (Bot) 5 0.161784D+01 0.208936 0.481094
Vib (Bot) 6 0.136239D+01 0.134300 0.309238
Vib (Bot) 7 0.785214D+00 -0.105012 -0.241799
Vib (Bot) 8 0.632151D+00 -0.199179 -0.458628
Vib (Bot) 9 0.616127D+00 -0.210330 -0.484302
Vib (Bot) 10 0.520145D+00 -0.283875 -0.653647
Vib (Bot) 11 0.451089D+00 -0.345738 -0.796091
Vib (Bot) 12 0.428315D+00 -0.368237 -0.847897
Vib (Bot) 13 0.422105D+00 -0.374579 -0.862500
Vib (Bot) 14 0.323243D+00 -0.490471 -1.129352
Vib (Bot) 15 0.318768D+00 -0.496526 -1.143293
Vib (Bot) 16 0.275418D+00 -0.560008 -1.289466
Vib (Bot) 17 0.240527D+00 -0.618836 -1.424921
Vib (V=0) 0.117317D+05 4.069362 9.370053
Vib (V=0) 1 0.588107D+01 0.769456 1.771738
Vib (V=0) 2 0.538974D+01 0.731568 1.684497
Vib (V=0) 3 0.340827D+01 0.532533 1.226204
Vib (V=0) 4 0.236077D+01 0.373054 0.858989
Vib (V=0) 5 0.219334D+01 0.341107 0.785428
Vib (V=0) 6 0.195124D+01 0.290311 0.668465
Vib (V=0) 7 0.143089D+01 0.155607 0.358298
Vib (V=0) 8 0.130599D+01 0.115939 0.266959
Vib (V=0) 9 0.129348D+01 0.111760 0.257337
Vib (V=0) 10 0.122149D+01 0.086891 0.200073
Vib (V=0) 11 0.117341D+01 0.069450 0.159914
Vib (V=0) 12 0.115837D+01 0.063848 0.147015
Vib (V=0) 13 0.115435D+01 0.062337 0.143537
Vib (V=0) 14 0.109539D+01 0.039568 0.091108
Vib (V=0) 15 0.109297D+01 0.038608 0.088898
Vib (V=0) 16 0.107084D+01 0.029723 0.068441
Vib (V=0) 17 0.105485D+01 0.023189 0.053394
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.129209D+09 8.111291 18.676939
Rotational 0.326399D+07 6.513749 14.998461
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 7 -0.000038800 -0.000028996 -0.000005611
2 6 -0.000007464 -0.000010124 -0.000010316
3 6 0.000017958 0.000049940 0.000002545
4 8 0.000026260 0.000033296 -0.000000518
5 6 0.000038210 -0.000057933 0.000014123
6 1 -0.000025990 0.000009119 -0.000010828
7 6 0.000004012 0.000009799 0.000001655
8 6 -0.000000562 0.000000912 0.000000056
9 6 -0.000003045 -0.000001563 0.000001016
10 6 0.000000883 -0.000002972 -0.000001416
11 1 -0.000000207 0.000000126 -0.000000364
12 6 0.000002942 0.000003423 -0.000000384
13 1 0.000003607 -0.000000099 0.000001673
14 6 -0.000005253 0.000000394 0.000003181
15 1 -0.000000828 0.000003615 -0.000001181
16 1 -0.000000265 -0.000000718 0.000000817
17 1 0.000000843 0.000000513 -0.000001110
18 6 -0.000012990 0.000001589 -0.000004185
19 6 0.000000452 -0.000002592 -0.000002206
20 6 0.000004901 -0.000004497 0.000002776
21 6 -0.000001468 -0.000000588 0.000000858
22 1 -0.000002221 0.000001523 0.000000839
23 6 -0.000002244 0.000000348 -0.000000024
24 1 0.000000089 -0.000001127 -0.000000968
25 6 0.000002573 -0.000002622 0.000003524
26 1 -0.000001021 0.000000583 0.000002235
27 1 0.000000845 -0.000000701 0.000001588
28 1 -0.000001218 -0.000000648 0.000002225
-------------------------------------------------------------------
Cartesian Forces: Max 0.000057933 RMS 0.000012772
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000059246 RMS 0.000008644
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
Eigenvalues --- 0.00146 0.00428 0.00756 0.01568 0.01613
Eigenvalues --- 0.01629 0.01661 0.01676 0.01700 0.01788
Eigenvalues --- 0.02132 0.02272 0.02337 0.02378 0.02390
Eigenvalues --- 0.02461 0.02523 0.02610 0.02628 0.02639
Eigenvalues --- 0.02654 0.02660 0.02719 0.05929 0.07168
Eigenvalues --- 0.11070 0.11080 0.11598 0.11623 0.12102
Eigenvalues --- 0.12192 0.12566 0.12585 0.13071 0.13101
Eigenvalues --- 0.14457 0.17296 0.18103 0.19299 0.19560
Eigenvalues --- 0.19603 0.19651 0.19839 0.19907 0.20062
Eigenvalues --- 0.22241 0.27083 0.29954 0.30093 0.32198
Eigenvalues --- 0.33598 0.35819 0.36386 0.36489 0.36556
Eigenvalues --- 0.36599 0.36628 0.36737 0.36746 0.36944
Eigenvalues --- 0.37002 0.37690 0.41230 0.41938 0.42095
Eigenvalues --- 0.42616 0.43117 0.44377 0.47297 0.47350
Eigenvalues --- 0.47568 0.47615 0.51213 0.51294 0.51556
Eigenvalues --- 0.55928 0.99115 2.469171000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
Angle between quadratic step and forces= 75.51 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00030441 RMS(Int)= 0.00000011
Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.50037 0.00001 0.00000 -0.00002 -0.00002 2.50034
R2 2.64354 0.00005 0.00000 0.00016 0.00016 2.64370
R3 2.71720 -0.00001 0.00000 0.00005 0.00005 2.71725
R4 2.78342 -0.00001 0.00000 -0.00002 -0.00002 2.78340
R5 2.57937 -0.00003 0.00000 -0.00009 -0.00009 2.57928
R6 2.77809 0.00000 0.00000 -0.00001 -0.00001 2.77808
R7 3.89855 0.00001 0.00000 -0.00027 -0.00027 3.89828
R8 2.04108 -0.00002 0.00000 -0.00004 -0.00004 2.04103
R9 2.65104 0.00000 0.00000 0.00000 0.00000 2.65104
R10 2.65071 0.00000 0.00000 0.00000 0.00000 2.65071
R11 2.63420 0.00000 0.00000 0.00001 0.00001 2.63421
R12 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941
R13 2.63501 0.00000 0.00000 -0.00001 -0.00001 2.63500
R14 2.04871 0.00000 0.00000 0.00001 0.00001 2.04872
R15 2.64019 0.00000 0.00000 -0.00001 -0.00001 2.64018
R16 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108
R17 2.63973 0.00000 0.00000 0.00001 0.00001 2.63974
R18 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109
R19 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120
R20 2.65333 0.00000 0.00000 0.00001 0.00001 2.65334
R21 2.65149 0.00000 0.00000 0.00001 0.00001 2.65150
R22 2.63391 0.00000 0.00000 0.00000 0.00000 2.63391
R23 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961
R24 2.63649 0.00000 0.00000 -0.00001 -0.00001 2.63648
R25 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216
R26 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086
R27 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119
R28 2.63837 0.00000 0.00000 0.00000 0.00000 2.63837
R29 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124
R30 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095
A1 1.84710 0.00001 0.00000 -0.00005 -0.00005 1.84705
A2 1.94825 0.00001 0.00000 0.00003 0.00003 1.94828
A3 2.08112 0.00000 0.00000 -0.00003 -0.00003 2.08109
A4 2.25369 -0.00001 0.00000 0.00000 0.00000 2.25369
A5 1.79423 0.00003 0.00000 0.00002 0.00002 1.79426
A6 2.26884 -0.00004 0.00000 -0.00014 -0.00014 2.26869
A7 2.21941 0.00000 0.00000 0.00012 0.00012 2.21953
A8 2.09239 0.00000 0.00000 0.00001 0.00001 2.09240
A9 2.10488 0.00000 0.00000 -0.00001 -0.00001 2.10488
A10 2.08567 0.00000 0.00000 -0.00001 -0.00001 2.08566
A11 2.09700 0.00000 0.00000 0.00000 0.00000 2.09700
A12 2.07757 0.00000 0.00000 0.00001 0.00001 2.07758
A13 2.10861 0.00000 0.00000 -0.00001 -0.00001 2.10860
A14 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628
A15 2.08943 0.00000 0.00000 -0.00001 -0.00001 2.08942
A16 2.09745 0.00000 0.00000 0.00001 0.00001 2.09746
A17 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769
A18 2.08939 0.00000 0.00000 -0.00002 -0.00002 2.08937
A19 2.09609 0.00000 0.00000 0.00002 0.00002 2.09611
A20 2.09823 0.00000 0.00000 0.00000 0.00000 2.09824
A21 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840
A22 2.09654 0.00000 0.00000 -0.00001 -0.00001 2.09653
A23 2.09148 0.00000 0.00000 -0.00001 -0.00001 2.09147
A24 2.09597 0.00000 0.00000 0.00002 0.00002 2.09599
A25 2.09574 0.00000 0.00000 -0.00001 -0.00001 2.09572
A26 2.10759 0.00000 0.00000 -0.00001 -0.00001 2.10758
A27 2.09844 0.00001 0.00000 0.00003 0.00003 2.09847
A28 2.07683 0.00000 0.00000 -0.00002 -0.00002 2.07681
A29 2.10060 0.00000 0.00000 0.00001 0.00001 2.10062
A30 2.08431 0.00000 0.00000 -0.00001 -0.00001 2.08430
A31 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826
A32 2.10365 0.00000 0.00000 0.00001 0.00001 2.10367
A33 2.08152 0.00000 0.00000 0.00000 0.00000 2.08151
A34 2.09790 0.00000 0.00000 -0.00001 -0.00001 2.09790
A35 2.09959 0.00000 0.00000 0.00000 0.00000 2.09960
A36 2.08795 0.00000 0.00000 -0.00001 -0.00001 2.08794
A37 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562
A38 2.09636 0.00000 0.00000 0.00000 0.00000 2.09637
A39 2.08974 0.00000 0.00000 -0.00001 -0.00001 2.08974
A40 2.09703 0.00000 0.00000 0.00000 0.00000 2.09704
A41 2.08929 0.00000 0.00000 -0.00001 -0.00001 2.08927
A42 2.09695 0.00000 0.00000 0.00000 0.00000 2.09696
A43 2.09695 0.00000 0.00000 0.00001 0.00001 2.09695
A44 3.70457 0.00006 0.00000 0.00028 0.00028 3.70485
A45 0.21059 0.00000 0.00000 -0.00109 -0.00109 0.20950
D1 -0.00625 0.00000 0.00000 0.00001 0.00001 -0.00623
D2 -3.13246 0.00000 0.00000 -0.00007 -0.00007 -3.13253
D3 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300
D4 3.10577 0.00000 0.00000 0.00008 0.00008 3.10585
D5 3.12729 0.00000 0.00000 0.00009 0.00009 3.12738
D6 -0.05312 0.00000 0.00000 0.00017 0.00017 -0.05295
D7 -0.62959 0.00000 0.00000 -0.00023 -0.00023 -0.62981
D8 2.48787 0.00000 0.00000 -0.00023 -0.00023 2.48763
D9 2.53044 0.00000 0.00000 -0.00033 -0.00033 2.53011
D10 -0.63529 0.00000 0.00000 -0.00033 -0.00033 -0.63562
D11 -0.74255 0.00000 0.00000 0.00015 0.00015 -0.74240
D12 2.42656 0.00000 0.00000 0.00014 0.00014 2.42670
D13 2.35153 0.00000 0.00000 0.00025 0.00025 2.35178
D14 -0.76254 0.00000 0.00000 0.00024 0.00024 -0.76230
D15 3.12034 0.00000 0.00000 -0.00004 -0.00004 3.12030
D16 -0.01892 0.00000 0.00000 -0.00005 -0.00005 -0.01896
D17 0.00262 0.00000 0.00000 -0.00003 -0.00003 0.00259
D18 -3.13664 0.00000 0.00000 -0.00004 -0.00004 -3.13668
D19 -3.12282 0.00000 0.00000 0.00004 0.00004 -3.12278
D20 0.01165 0.00000 0.00000 0.00008 0.00008 0.01173
D21 -0.00528 0.00000 0.00000 0.00003 0.00003 -0.00524
D22 3.12920 0.00000 0.00000 0.00007 0.00007 3.12927
D23 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287
D24 3.14000 0.00000 0.00000 0.00003 0.00003 3.14004
D25 -3.14110 0.00000 0.00000 0.00001 0.00001 -3.14109
D26 -0.00397 0.00000 0.00000 0.00004 0.00004 -0.00393
D27 0.00246 0.00000 0.00000 -0.00001 -0.00001 0.00245
D28 3.13835 0.00000 0.00000 -0.00001 -0.00001 3.13834
D29 -3.13198 0.00000 0.00000 -0.00005 -0.00005 -3.13203
D30 0.00391 0.00000 0.00000 -0.00004 -0.00004 0.00387
D31 -0.00571 0.00000 0.00000 0.00002 0.00002 -0.00569
D32 3.13711 0.00000 0.00000 0.00002 0.00002 3.13713
D33 3.14036 0.00000 0.00000 -0.00001 -0.00001 3.14035
D34 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001
D35 0.00304 0.00000 0.00000 -0.00002 -0.00002 0.00302
D36 -3.13977 0.00000 0.00000 -0.00002 -0.00002 -3.13979
D37 -3.13282 0.00000 0.00000 -0.00002 -0.00002 -3.13284
D38 0.00755 0.00000 0.00000 -0.00002 -0.00002 0.00753
D39 -3.11589 0.00000 0.00000 -0.00002 -0.00002 -3.11591
D40 0.02217 0.00000 0.00000 -0.00003 -0.00003 0.02213
D41 -0.00147 0.00000 0.00000 -0.00001 -0.00001 -0.00148
D42 3.13658 0.00000 0.00000 -0.00002 -0.00002 3.13656
D43 3.10859 0.00000 0.00000 0.00002 0.00002 3.10861
D44 -0.04911 0.00000 0.00000 0.00000 0.00000 -0.04911
D45 -0.00597 0.00000 0.00000 0.00001 0.00001 -0.00596
D46 3.11952 0.00000 0.00000 -0.00001 -0.00001 3.11950
D47 0.00614 0.00000 0.00000 0.00001 0.00001 0.00615
D48 3.14052 0.00000 0.00000 -0.00001 -0.00001 3.14051
D49 -3.13188 0.00000 0.00000 0.00002 0.00002 -3.13186
D50 0.00249 0.00000 0.00000 0.00001 0.00001 0.00250
D51 0.00877 0.00000 0.00000 -0.00001 -0.00001 0.00876
D52 3.14032 0.00000 0.00000 0.00001 0.00001 3.14033
D53 -3.11656 0.00000 0.00000 0.00001 0.00001 -3.11655
D54 0.01498 0.00000 0.00000 0.00003 0.00003 0.01502
D55 -0.00337 0.00000 0.00000 -0.00001 -0.00001 -0.00338
D56 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048
D57 -3.13771 0.00000 0.00000 0.00001 0.00001 -3.13771
D58 0.00613 0.00000 0.00000 0.00002 0.00002 0.00615
D59 -0.00406 0.00000 0.00000 0.00001 0.00001 -0.00405
D60 3.13528 0.00000 0.00000 0.00000 0.00000 3.13527
D61 -3.13557 0.00000 0.00000 -0.00001 -0.00001 -3.13558
D62 0.00377 0.00000 0.00000 -0.00002 -0.00002 0.00375
Item Value Threshold Converged?
Maximum Force 0.000059 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.001088 0.001800 YES
RMS Displacement 0.000305 0.001200 YES
Predicted change in Energy=-1.781581D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3231 -DE/DX = 0.0 !
! R2 R(1,4) 1.3989 -DE/DX = 0.0 !
! R3 R(2,3) 1.4379 -DE/DX = 0.0 !
! R4 R(2,7) 1.4729 -DE/DX = 0.0 !
! R5 R(3,5) 1.3649 -DE/DX = 0.0 !
! R6 R(3,18) 1.4701 -DE/DX = 0.0 !
! R7 R(4,6) 2.063 -DE/DX = 0.0 !
! R8 R(5,6) 1.0801 -DE/DX = 0.0 !
! R9 R(7,8) 1.4029 -DE/DX = 0.0 !
! R10 R(7,9) 1.4027 -DE/DX = 0.0 !
! R11 R(8,10) 1.394 -DE/DX = 0.0 !
! R12 R(8,11) 1.0845 -DE/DX = 0.0 !
! R13 R(9,12) 1.3944 -DE/DX = 0.0 !
! R14 R(9,13) 1.0841 -DE/DX = 0.0 !
! R15 R(10,14) 1.3971 -DE/DX = 0.0 !
! R16 R(10,15) 1.0854 -DE/DX = 0.0 !
! R17 R(12,14) 1.3969 -DE/DX = 0.0 !
! R18 R(12,16) 1.0854 -DE/DX = 0.0 !
! R19 R(14,17) 1.0854 -DE/DX = 0.0 !
! R20 R(18,19) 1.4041 -DE/DX = 0.0 !
! R21 R(18,20) 1.4031 -DE/DX = 0.0 !
! R22 R(19,21) 1.3938 -DE/DX = 0.0 !
! R23 R(19,22) 1.0846 -DE/DX = 0.0 !
! R24 R(20,23) 1.3952 -DE/DX = 0.0 !
! R25 R(20,24) 1.086 -DE/DX = 0.0 !
! R26 R(21,25) 1.3975 -DE/DX = 0.0 !
! R27 R(21,26) 1.0854 -DE/DX = 0.0 !
! R28 R(23,25) 1.3962 -DE/DX = 0.0 !
! R29 R(23,27) 1.0855 -DE/DX = 0.0 !
! R30 R(25,28) 1.0853 -DE/DX = 0.0 !
! A1 A(2,1,4) 105.8312 -DE/DX = 0.0 !
! A2 A(1,2,3) 111.6265 -DE/DX = 0.0 !
! A3 A(1,2,7) 119.2395 -DE/DX = 0.0 !
! A4 A(3,2,7) 129.1269 -DE/DX = 0.0 !
! A5 A(2,3,5) 102.8019 -DE/DX = 0.0 !
! A6 A(2,3,18) 129.9948 -DE/DX = 0.0 !
! A7 A(5,3,18) 127.1628 -DE/DX = 0.0 !
! A8 A(2,7,8) 119.885 -DE/DX = 0.0 !
! A9 A(2,7,9) 120.6008 -DE/DX = 0.0 !
! A10 A(8,7,9) 119.4998 -DE/DX = 0.0 !
! A11 A(7,8,10) 120.1493 -DE/DX = 0.0 !
! A12 A(7,8,11) 119.0361 -DE/DX = 0.0 !
! A13 A(10,8,11) 120.8145 -DE/DX = 0.0 !
! A14 A(7,9,12) 120.108 -DE/DX = 0.0 !
! A15 A(7,9,13) 119.7155 -DE/DX = 0.0 !
! A16 A(12,9,13) 120.1752 -DE/DX = 0.0 !
! A17 A(8,10,14) 120.1889 -DE/DX = 0.0 !
! A18 A(8,10,15) 119.7134 -DE/DX = 0.0 !
! A19 A(14,10,15) 120.0972 -DE/DX = 0.0 !
! A20 A(9,12,14) 120.2199 -DE/DX = 0.0 !
! A21 A(9,12,16) 119.6565 -DE/DX = 0.0 !
! A22 A(14,12,16) 120.1228 -DE/DX = 0.0 !
! A23 A(10,14,12) 119.8329 -DE/DX = 0.0 !
! A24 A(10,14,17) 120.0902 -DE/DX = 0.0 !
! A25 A(12,14,17) 120.0768 -DE/DX = 0.0 !
! A26 A(3,18,19) 120.756 -DE/DX = 0.0 !
! A27 A(3,18,20) 120.2318 -DE/DX = 0.0 !
! A28 A(19,18,20) 118.9938 -DE/DX = 0.0 !
! A29 A(18,19,21) 120.3558 -DE/DX = 0.0 !
! A30 A(18,19,22) 119.4221 -DE/DX = 0.0 !
! A31 A(21,19,22) 120.2218 -DE/DX = 0.0 !
! A32 A(18,20,23) 120.5305 -DE/DX = 0.0 !
! A33 A(18,20,24) 119.262 -DE/DX = 0.0 !
! A34 A(23,20,24) 120.201 -DE/DX = 0.0 !
! A35 A(19,21,25) 120.2978 -DE/DX = 0.0 !
! A36 A(19,21,26) 119.6307 -DE/DX = 0.0 !
! A37 A(25,21,26) 120.0702 -DE/DX = 0.0 !
! A38 A(20,23,25) 120.1127 -DE/DX = 0.0 !
! A39 A(20,23,27) 119.7336 -DE/DX = 0.0 !
! A40 A(25,23,27) 120.1512 -DE/DX = 0.0 !
! A41 A(21,25,23) 119.7072 -DE/DX = 0.0 !
! A42 A(21,25,28) 120.1465 -DE/DX = 0.0 !
! A43 A(23,25,28) 120.1461 -DE/DX = 0.0 !
! A44 L(3,5,6,2,-1) 212.2563 -DE/DX = 0.0001 !
! A45 L(3,5,6,2,-2) 12.0657 -DE/DX = 0.0 !
! D1 D(4,1,2,3) -0.3578 -DE/DX = 0.0 !
! D2 D(4,1,2,7) -179.4765 -DE/DX = 0.0 !
! D3 D(1,2,3,5) 0.1718 -DE/DX = 0.0 !
! D4 D(1,2,3,18) 177.9476 -DE/DX = 0.0 !
! D5 D(7,2,3,5) 179.1804 -DE/DX = 0.0 !
! D6 D(7,2,3,18) -3.0438 -DE/DX = 0.0 !
! D7 D(1,2,7,8) -36.0727 -DE/DX = 0.0 !
! D8 D(1,2,7,9) 142.5443 -DE/DX = 0.0 !
! D9 D(3,2,7,8) 144.9834 -DE/DX = 0.0 !
! D10 D(3,2,7,9) -36.3995 -DE/DX = 0.0 !
! D11 D(2,3,18,19) -42.5453 -DE/DX = 0.0 !
! D12 D(2,3,18,20) 139.0314 -DE/DX = 0.0 !
! D13 D(5,3,18,19) 134.7328 -DE/DX = 0.0 !
! D14 D(5,3,18,20) -43.6905 -DE/DX = 0.0 !
! D15 D(2,7,8,10) 178.7823 -DE/DX = 0.0 !
! D16 D(2,7,8,11) -1.0838 -DE/DX = 0.0 !
! D17 D(9,7,8,10) 0.15 -DE/DX = 0.0 !
! D18 D(9,7,8,11) -179.7161 -DE/DX = 0.0 !
! D19 D(2,7,9,12) -178.9246 -DE/DX = 0.0 !
! D20 D(2,7,9,13) 0.6674 -DE/DX = 0.0 !
! D21 D(8,7,9,12) -0.3023 -DE/DX = 0.0 !
! D22 D(8,7,9,13) 179.2897 -DE/DX = 0.0 !
! D23 D(7,8,10,14) 0.1644 -DE/DX = 0.0 !
! D24 D(7,8,10,15) 179.909 -DE/DX = 0.0 !
! D25 D(11,8,10,14) -179.9719 -DE/DX = 0.0 !
! D26 D(11,8,10,15) -0.2273 -DE/DX = 0.0 !
! D27 D(7,9,12,14) 0.1409 -DE/DX = 0.0 !
! D28 D(7,9,12,16) 179.8141 -DE/DX = 0.0 !
! D29 D(13,9,12,14) -179.4492 -DE/DX = 0.0 !
! D30 D(13,9,12,16) 0.224 -DE/DX = 0.0 !
! D31 D(8,10,14,12) -0.3271 -DE/DX = 0.0 !
! D32 D(8,10,14,17) 179.743 -DE/DX = 0.0 !
! D33 D(15,10,14,12) 179.9293 -DE/DX = 0.0 !
! D34 D(15,10,14,17) -0.0006 -DE/DX = 0.0 !
! D35 D(9,12,14,10) 0.1743 -DE/DX = 0.0 !
! D36 D(9,12,14,17) -179.8958 -DE/DX = 0.0 !
! D37 D(16,12,14,10) -179.4973 -DE/DX = 0.0 !
! D38 D(16,12,14,17) 0.4326 -DE/DX = 0.0 !
! D39 D(3,18,19,21) -178.5271 -DE/DX = 0.0 !
! D40 D(3,18,19,22) 1.2702 -DE/DX = 0.0 !
! D41 D(20,18,19,21) -0.0845 -DE/DX = 0.0 !
! D42 D(20,18,19,22) 179.7128 -DE/DX = 0.0 !
! D43 D(3,18,20,23) 178.109 -DE/DX = 0.0 !
! D44 D(3,18,20,24) -2.8139 -DE/DX = 0.0 !
! D45 D(19,18,20,23) -0.3419 -DE/DX = 0.0 !
! D46 D(19,18,20,24) 178.7352 -DE/DX = 0.0 !
! D47 D(18,19,21,25) 0.3519 -DE/DX = 0.0 !
! D48 D(18,19,21,26) 179.9385 -DE/DX = 0.0 !
! D49 D(22,19,21,25) -179.4437 -DE/DX = 0.0 !
! D50 D(22,19,21,26) 0.1428 -DE/DX = 0.0 !
! D51 D(18,20,23,25) 0.5025 -DE/DX = 0.0 !
! D52 D(18,20,23,27) 179.9269 -DE/DX = 0.0 !
! D53 D(24,20,23,25) -178.5659 -DE/DX = 0.0 !
! D54 D(24,20,23,27) 0.8585 -DE/DX = 0.0 !
! D55 D(19,21,25,23) -0.1929 -DE/DX = 0.0 !
! D56 D(19,21,25,28) 179.9362 -DE/DX = 0.0 !
! D57 D(26,21,25,23) -179.7777 -DE/DX = 0.0 !
! D58 D(26,21,25,28) 0.3514 -DE/DX = 0.0 !
! D59 D(20,23,25,21) -0.2327 -DE/DX = 0.0 !
! D60 D(20,23,25,28) 179.6382 -DE/DX = 0.0 !
! D61 D(27,23,25,21) -179.6547 -DE/DX = 0.0 !
! D62 D(27,23,25,28) 0.2162 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
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MAN IS THE MEASURE OF ALL THINGS.
-- PROTAGORAS (5TH CENTURY B.C.)
Job cpu time: 2 days 19 hours 48 minutes 17.4 seconds.
File lengths (MBytes): RWF= 38358 Int= 0 D2E= 0 Chk= 8 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 23 03:45:28 2015.
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