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|
Entering Gaussian System, Link 0=g03
Initial command:
//g03/l1.exe /home/adam/BH3CO/Gau-3612.inp -scrdir=/home/adam/BH3CO/
Entering Link 1 = //g03/l1.exe PID= 3613.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
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 03, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Wallingford CT, 2004.
******************************************
Gaussian 03: IA32L-G03RevC.01 3-Apr-2004
26-Jan-2006
******************************************
%Mem=800MB
%NProcShared=2
Will use up to 2 processors via shared memory.
%chk=bh3co
-----------------------------------------------------------
#p gfinput iop(6/7=3) pop=full nosym density #HF/6-31G* #SP
-----------------------------------------------------------
1/30=1,38=1/1;
2/15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3;
4//1;
5/5=2,32=1,38=5/2;
6/7=3,22=-1,28=1/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Jan 26 17:16:48 2006, MaxMem= 104857600 cpu: 0.2
(Enter //g03/l101.exe)
--------
BH3CO sp
--------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
B 0.06457 -0.0279 0.01364
H 0.03117 -0.02317 1.21604
H 1.16348 0.05251 -0.46818
H -0.66779 -0.82424 -0.51225
Isotopes and Nuclear Properties:
Atom 1 2 3 4
IAtWgt= 11 1 1 1
AtmWgt= 11.0093053 1.0078250 1.0078250 1.0078250
IAtSpn= 3 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
AtQMom= 4.0650000 0.0000000 0.0000000 0.0000000
AtGFac= 2.6886370 2.7928460 2.7928460 2.7928460
Leave Link 101 at Thu Jan 26 17:16:55 2006, MaxMem= 104857600 cpu: 0.1
(Enter //g03/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 5 0 0.064567 -0.027896 0.013639
2 1 0 0.031167 -0.023173 1.216042
3 1 0 1.163475 0.052509 -0.468179
4 1 0 -0.667785 -0.824243 -0.512249
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 B 0.000000
2 H 1.202876 0.000000
3 H 1.202586 2.030874 0.000000
4 H 1.202941 2.029098 2.030800 0.000000
Symmetry turned off by external request.
Stoichiometry BH3
Framework group C1[X(BH3)]
Deg. of freedom 6
Full point group C1 NOp 1
Rotational constants (GHZ): 224.8842512 224.4098725 121.6549033
Leave Link 202 at Thu Jan 26 17:17:02 2006, MaxMem= 104857600 cpu: 0.3
(Enter //g03/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
AO basis set in the form of general basis input:
1 0
S 6 1.00 0.000000000000
0.2068882250D+04 0.1866274590D-02
0.3106495700D+03 0.1425148170D-01
0.7068303300D+02 0.6955161850D-01
0.1986108030D+02 0.2325729330D+00
0.6299304840D+01 0.4670787120D+00
0.2127026970D+01 0.3634314400D+00
SP 3 1.00 0.000000000000
0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01
0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00
0.3594116829D+00 0.1130944484D+01 0.7434568342D+00
SP 1 1.00 0.000000000000
0.1267512469D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.6000000000D+00 0.1000000000D+01
****
2 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
3 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
4 0
S 3 1.00 0.000000000000
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00 0.000000000000
0.1612777588D+00 0.1000000000D+01
****
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
21 basis functions, 40 primitive gaussians, 21 cartesian basis functions
4 alpha electrons 4 beta electrons
nuclear repulsion energy 7.3812487277 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 Big=F
Leave Link 301 at Thu Jan 26 17:17:06 2006, MaxMem= 104857600 cpu: 0.1
(Enter //g03/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 21 RedAO= T NBF= 21
NBsUse= 21 1.00D-06 NBFU= 21
Leave Link 302 at Thu Jan 26 17:17:09 2006, MaxMem= 104857600 cpu: 0.2
(Enter //g03/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Jan 26 17:17:12 2006, MaxMem= 104857600 cpu: 0.0
(Enter //g03/l401.exe)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Harris En= -26.4560203302008
Leave Link 401 at Thu Jan 26 17:17:14 2006, MaxMem= 104857600 cpu: 0.1
(Enter //g03/l502.exe)
Warning! Cutoffs for single-point calculations used.
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on energy=5.00D-05.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep R1 integrals in memory in canonical form, NReq= 480643.
IEnd= 18750 IEndB= 18750 NGot= 104857600 MDV= 104829143
LenX= 104829143
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Cycle 1 Pass 1 IDiag 1:
E= -26.3356457813491
DIIS: error= 5.28D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -26.3356457813491 IErMin= 1 ErrMin= 5.28D-02
ErrMax= 5.28D-02 EMaxC= 1.00D-01 BMatC= 3.81D-02 BMatP= 3.81D-02
IDIUse=3 WtCom= 4.72D-01 WtEn= 5.28D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.595 Goal= None Shift= 0.000
GapD= 0.595 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=9.37D-03 MaxDP=6.75D-02 OVMax= 7.61D-02
Cycle 2 Pass 1 IDiag 1:
E= -26.3717458701379 Delta-E= -0.036100088789 Rises=F Damp=F
DIIS: error= 8.49D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -26.3717458701379 IErMin= 2 ErrMin= 8.49D-03
ErrMax= 8.49D-03 EMaxC= 1.00D-01 BMatC= 8.66D-04 BMatP= 3.81D-02
IDIUse=3 WtCom= 9.15D-01 WtEn= 8.49D-02
Coeff-Com: -0.110D-01 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.101D-01 0.101D+01
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=1.49D-03 MaxDP=1.20D-02 DE=-3.61D-02 OVMax= 9.97D-03
Cycle 3 Pass 1 IDiag 1:
E= -26.3723554098431 Delta-E= -0.000609539705 Rises=F Damp=F
DIIS: error= 7.01D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -26.3723554098431 IErMin= 3 ErrMin= 7.01D-04
ErrMax= 7.01D-04 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 8.66D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.01D-03
Coeff-Com: -0.856D-02 0.160D-01 0.993D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.850D-02 0.159D-01 0.993D+00
Gap= 0.558 Goal= None Shift= 0.000
RMSDP=2.58D-04 MaxDP=1.68D-03 DE=-6.10D-04 OVMax= 2.21D-03
Cycle 4 Pass 1 IDiag 1:
E= -26.3723828174690 Delta-E= -0.000027407626 Rises=F Damp=F
DIIS: error= 3.02D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -26.3723828174690 IErMin= 4 ErrMin= 3.02D-04
ErrMax= 3.02D-04 EMaxC= 1.00D-01 BMatC= 9.67D-07 BMatP= 1.22D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03
Coeff-Com: 0.352D-02-0.237D-01-0.331D+00 0.135D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.350D-02-0.236D-01-0.330D+00 0.135D+01
Gap= 0.558 Goal= None Shift= 0.000
RMSDP=1.09D-04 MaxDP=5.66D-04 DE=-2.74D-05 OVMax= 1.14D-03
Convergence on energy, delta-E=-2.74D-05
SCF Done: E(RHF) = -26.3723828175 A.U. after 4 cycles
Convg = 0.1092D-03 -V/T = 2.0004
S**2 = 0.0000
KE= 2.636066735779D+01 PE=-7.528664364944D+01 EE= 1.517234474646D+01
Leave Link 502 at Thu Jan 26 17:17:16 2006, MaxMem= 104857600 cpu: 0.1
(Enter //g03/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -7.61630 -0.70186 -0.48652 -0.48608
Alpha virt. eigenvalues -- 0.07187 0.30915 0.30950 0.32769 0.56964
Alpha virt. eigenvalues -- 0.56980 0.64771 0.66727 1.15124 1.15206
Alpha virt. eigenvalues -- 1.19122 1.49234 1.49247 1.77279 2.08048
Alpha virt. eigenvalues -- 2.08149 3.75913
Molecular Orbital Coefficients
1 2 3 4 5
O O O O V
EIGENVALUES -- -7.61630 -0.70186 -0.48652 -0.48608 0.07187
1 1 B 1S 0.99624 -0.18852 -0.00006 0.00000 -0.04818
2 2S 0.02363 0.30544 0.00014 0.00001 0.02313
3 2PX -0.00042 0.02043 0.33489 0.15094 -0.13976
4 2PY 0.00089 -0.04345 0.10357 0.16308 0.29598
5 2PZ -0.00024 0.01189 -0.20020 0.33687 -0.08067
6 3S -0.01151 0.24382 0.00000 -0.00001 0.34814
7 3PX -0.00007 -0.00227 0.12004 0.05421 -0.28602
8 3PY 0.00016 0.00485 0.03716 0.05858 0.60599
9 3PZ -0.00005 -0.00133 -0.07177 0.12099 -0.16520
10 4XX -0.00013 0.02586 0.02850 -0.01574 -0.00004
11 4YY -0.00073 0.00176 -0.00754 -0.01525 0.00578
12 4ZZ -0.00001 0.03042 -0.02096 0.03099 -0.00114
13 4XY 0.00042 0.01690 -0.00372 -0.01876 -0.00407
14 4XZ -0.00012 -0.00465 -0.02639 -0.01743 0.00112
15 4YZ 0.00024 0.00972 -0.01185 -0.01060 -0.00235
16 2 H 1S -0.00012 0.16084 -0.14364 0.22960 -0.03815
17 2S 0.00229 0.12543 -0.15872 0.25404 -0.08085
18 3 H 1S -0.00012 0.16088 0.27065 0.00956 -0.03824
19 2S 0.00229 0.12542 0.29916 0.01058 -0.08115
20 4 H 1S -0.00012 0.16082 -0.12707 -0.23918 -0.03815
21 2S 0.00230 0.12542 -0.14040 -0.26463 -0.08084
6 7 8 9 10
V V V V V
EIGENVALUES -- 0.30915 0.30950 0.32769 0.56964 0.56980
1 1 B 1S -0.00003 0.00081 -0.15874 0.00000 0.00000
2 2S 0.00001 -0.00062 0.16571 -0.00176 -0.00030
3 2PX 0.07403 -0.16486 0.02399 -0.84053 -0.39269
4 2PY 0.08013 -0.05072 -0.05336 -0.25586 -0.41549
5 2PZ 0.16581 0.09810 0.01500 0.51683 -0.84433
6 3S 0.00072 -0.01446 2.82052 0.00214 0.00042
7 3PX 0.71276 -1.59237 0.25253 0.88927 0.41479
8 3PY 0.77151 -0.48984 -0.55979 0.27060 0.43879
9 3PZ 1.59660 0.94757 0.15716 -0.54669 0.89168
10 4XX 0.00995 0.01690 0.02576 -0.04108 0.02200
11 4YY 0.00883 -0.00445 0.03136 0.01036 0.02181
12 4ZZ -0.01877 -0.01277 0.02453 0.03040 -0.04385
13 4XY 0.01139 -0.00170 -0.00402 0.00480 0.02685
14 4XZ 0.01110 -0.01627 0.00102 0.03743 0.02552
15 4YZ 0.00594 -0.00773 -0.00234 0.01683 0.01523
16 2 H 1S -0.07622 -0.04706 -0.02042 0.13470 -0.20939
17 2S -1.60647 -0.99750 -1.42045 -0.10493 0.16419
18 3 H 1S -0.00307 0.08966 -0.01987 -0.24905 -0.01217
19 2S -0.06464 1.90345 -1.40440 0.19361 0.00943
20 4 H 1S 0.07924 -0.04179 -0.02041 0.11368 0.22143
21 2S 1.67022 -0.88575 -1.42056 -0.08847 -0.17367
11 12 13 14 15
V V V V V
EIGENVALUES -- 0.64771 0.66727 1.15124 1.15206 1.19122
1 1 B 1S -0.03749 -0.04307 0.00001 -0.00024 0.04648
2 2S -0.54518 -1.51092 -0.00024 0.00688 -1.28524
3 2PX -0.45022 0.22218 -0.25787 0.57178 -0.10057
4 2PY 0.95507 -0.46809 -0.27817 0.17524 0.22123
5 2PZ -0.26047 0.12726 -0.57414 -0.34172 -0.06186
6 3S 1.24748 3.08179 0.00065 -0.01676 3.11587
7 3PX 0.45177 -0.03998 0.48410 -1.07437 0.19390
8 3PY -0.96165 0.07642 0.52221 -0.32930 -0.42751
9 3PZ 0.26280 -0.01957 1.07782 0.64209 0.11970
10 4XX -0.04819 -0.11163 -0.13712 -0.30652 0.04096
11 4YY 0.00880 -0.03569 -0.17925 0.09431 -0.22374
12 4ZZ -0.05909 -0.12620 0.31632 0.21290 0.09445
13 4XY -0.04005 -0.05344 -0.18908 0.06773 0.18782
14 4XZ 0.01094 0.01460 -0.14510 0.25498 -0.05003
15 4YZ -0.02304 -0.03070 -0.13550 0.08740 0.10819
16 2 H 1S -0.15826 -0.19679 0.70752 0.44027 0.63970
17 2S -0.20709 -0.58166 -1.40523 -0.87418 -1.32568
18 3 H 1S -0.15817 -0.19652 0.03028 -0.83767 0.63287
19 2S -0.20536 -0.57898 -0.06018 1.66497 -1.31216
20 4 H 1S -0.15829 -0.19684 -0.73753 0.38799 0.63970
21 2S -0.20718 -0.58178 1.46469 -0.77027 -1.32562
16 17 18 19 20
V V V V V
EIGENVALUES -- 1.49234 1.49247 1.77279 2.08048 2.08149
1 1 B 1S 0.00001 0.00000 0.06813 0.00016 -0.00002
2 2S 0.00005 0.00000 -0.03298 -0.00096 0.00011
3 2PX 0.00416 0.00186 -0.02582 -0.27256 0.11455
4 2PY 0.00134 0.00203 0.05561 -0.08635 0.12891
5 2PZ -0.00250 0.00420 -0.01532 0.15429 0.27465
6 3S -0.00013 -0.00001 -0.58162 0.00033 -0.00003
7 3PX -0.01440 -0.00642 -0.04918 -0.17573 0.07352
8 3PY -0.00447 -0.00696 0.10667 -0.05584 0.08276
9 3PZ 0.00856 -0.01444 -0.02946 0.09954 0.17628
10 4XX 0.31210 0.44923 -0.21942 -0.79074 -0.37222
11 4YY -0.32661 -0.47413 0.70530 0.25886 -0.46508
12 4ZZ 0.01447 0.02489 -0.39825 0.53230 0.83726
13 4XY -0.60663 0.03730 -0.65132 0.19660 -0.48660
14 4XZ 0.28131 0.64153 0.17707 0.66863 -0.35338
15 4YZ 0.64544 -0.54968 -0.37468 0.23002 -0.35269
16 2 H 1S -0.00719 0.01175 0.43562 -0.45824 -0.77725
17 2S -0.00264 0.00418 0.03492 0.12494 0.21354
18 3 H 1S 0.01387 0.00046 0.43404 0.90364 -0.00954
19 2S 0.00500 0.00016 0.03459 -0.24706 0.00266
20 4 H 1S -0.00642 -0.01219 0.43577 -0.44187 0.78643
21 2S -0.00235 -0.00434 0.03492 0.12051 -0.21605
21
V
EIGENVALUES -- 3.75913
1 1 B 1S -0.47185
2 2S 4.19665
3 2PX -0.01452
4 2PY 0.03080
5 2PZ -0.00841
6 3S 1.02910
7 3PX 0.04437
8 3PY -0.09524
9 3PZ 0.02616
10 4XX -2.11013
11 4YY -2.07342
12 4ZZ -2.11681
13 4XY -0.02556
14 4XZ 0.00718
15 4YZ -0.01467
16 2 H 1S 0.19006
17 2S -0.34786
18 3 H 1S 0.19034
19 2S -0.34756
20 4 H 1S 0.19002
21 2S -0.34786
DENSITY MATRIX.
1 2 3 4 5
1 1 B 1S 2.05608
2 2S -0.06809 0.18771
3 2PX -0.00859 0.01256 0.27071
4 2PY 0.01815 -0.02647 0.11682 0.07842
5 2PZ -0.00494 0.00720 -0.03191 0.06737 0.30740
6 3S -0.11486 0.14840 0.00997 -0.02121 0.00579
7 3PX 0.00070 -0.00135 0.09668 0.04274 -0.01159
8 3PY -0.00152 0.00298 0.04277 0.02638 0.02470
9 3PZ 0.00042 -0.00083 -0.01160 0.02471 0.11022
10 4XX -0.01000 0.01580 0.01539 -0.00148 -0.02140
11 4YY -0.00212 0.00104 -0.00959 -0.00669 -0.00722
12 4ZZ -0.01149 0.01857 -0.00344 0.00312 0.03000
13 4XY -0.00553 0.01034 -0.00747 -0.00836 -0.01075
14 4XZ 0.00152 -0.00285 -0.02313 -0.01075 -0.00129
15 4YZ -0.00318 0.00594 -0.01074 -0.00675 -0.00216
16 2 H 1S -0.06086 0.09821 -0.02032 0.03115 0.21603
17 2S -0.04270 0.07669 -0.02449 0.03909 0.23769
18 3 H 1S -0.06092 0.09835 0.19074 0.04520 -0.09810
19 2S -0.04276 0.07681 0.20869 0.05452 -0.10967
20 4 H 1S -0.06085 0.09820 -0.15074 -0.11831 -0.10644
21 2S -0.04270 0.07668 -0.16880 -0.12629 -0.11910
6 7 8 9 10
6 3S 0.11916
7 3PX -0.00111 0.03471
8 3PY 0.00236 0.01525 0.00967
9 3PZ -0.00065 -0.00411 0.00883 0.03959
10 4XX 0.01261 0.00502 0.00052 -0.00797 0.00346
11 4YY 0.00087 -0.00347 -0.00233 -0.00261 0.00014
12 4ZZ 0.01483 -0.00181 0.00237 0.01043 -0.00060
13 4XY 0.00823 -0.00300 -0.00231 -0.00405 0.00125
14 4XZ -0.00226 -0.00820 -0.00405 -0.00042 -0.00120
15 4YZ 0.00473 -0.00404 -0.00203 -0.00089 0.00016
16 2 H 1S 0.07843 -0.01032 0.01779 0.07575 -0.00710
17 2S 0.06110 -0.01113 0.01919 0.08392 -0.01056
18 3 H 1S 0.07846 0.06529 0.02279 -0.03697 0.02344
19 2S 0.06111 0.07240 0.02469 -0.04072 0.02320
20 4 H 1S 0.07843 -0.05717 -0.03590 -0.04006 0.00861
21 2S 0.06111 -0.06297 -0.04022 -0.04422 0.00682
11 12 13 14 15
11 4YY 0.00059
12 4ZZ -0.00052 0.00465
13 4XY 0.00069 0.00002 0.00130
14 4XZ 0.00091 -0.00026 0.00069 0.00204
15 4YZ 0.00054 0.00043 0.00081 0.00090 0.00069
16 2 H 1S -0.00427 0.03004 -0.00211 -0.00192 0.00166
17 2S -0.00492 0.03003 -0.00411 -0.00165 0.00082
18 3 H 1S -0.00381 -0.00097 0.00307 -0.01611 -0.00349
19 2S -0.00440 -0.00426 0.00162 -0.01732 -0.00487
20 4 H 1S 0.00978 0.00028 0.01536 0.01355 0.01120
21 2S 0.01063 -0.00289 0.01522 0.01547 0.01137
16 17 18 19 20
16 2 H 1S 0.19843
17 2S 0.20260 0.21093
18 3 H 1S -0.02161 -0.04070 0.19845
19 2S -0.04074 -0.05811 0.20249 0.21069
20 4 H 1S -0.02159 -0.04084 -0.02161 -0.04075 0.19843
21 2S -0.04084 -0.05842 -0.04070 -0.05813 0.20261
21
21 2S 0.21095
Full Mulliken population analysis:
1 2 3 4 5
1 1 B 1S 2.05608
2 2S -0.01517 0.18771
3 2PX 0.00000 0.00000 0.27071
4 2PY 0.00000 0.00000 0.00000 0.07842
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.30740
6 3S -0.02282 0.12581 0.00000 0.00000 0.00000
7 3PX 0.00000 0.00000 0.06029 0.00000 0.00000
8 3PY 0.00000 0.00000 0.00000 0.01645 0.00000
9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06874
10 4XX -0.00091 0.01142 0.00000 0.00000 0.00000
11 4YY -0.00019 0.00075 0.00000 0.00000 0.00000
12 4ZZ -0.00105 0.01343 0.00000 0.00000 0.00000
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S -0.00172 0.02702 0.00022 0.00005 0.08568
17 2S -0.00453 0.03993 0.00025 0.00006 0.08600
18 3 H 1S -0.00172 0.02707 0.06919 0.00120 0.01560
19 2S -0.00454 0.04000 0.06903 0.00132 0.01591
20 4 H 1S -0.00172 0.02701 0.03641 0.03107 0.01846
21 2S -0.00453 0.03992 0.03720 0.03026 0.01885
6 7 8 9 10
6 3S 0.11916
7 3PX 0.00000 0.03471
8 3PY 0.00000 0.00000 0.00967
9 3PZ 0.00000 0.00000 0.00000 0.03959
10 4XX 0.00795 0.00000 0.00000 0.00000 0.00346
11 4YY 0.00055 0.00000 0.00000 0.00000 0.00005
12 4ZZ 0.00935 0.00000 0.00000 0.00000 -0.00020
13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000
14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 2 H 1S 0.02628 0.00013 0.00003 0.03479 -0.00067
17 2S 0.04189 0.00019 0.00005 0.05212 -0.00368
18 3 H 1S 0.02630 0.02741 0.00070 0.00681 0.00953
19 2S 0.04190 0.04110 0.00103 0.01013 0.01048
20 4 H 1S 0.02628 0.01599 0.01092 0.00805 0.00200
21 2S 0.04189 0.02382 0.01654 0.01201 0.00269
11 12 13 14 15
11 4YY 0.00059
12 4ZZ -0.00017 0.00465
13 4XY 0.00000 0.00000 0.00130
14 4XZ 0.00000 0.00000 0.00000 0.00204
15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069
16 2 H 1S -0.00040 0.01406 0.00000 0.00003 0.00000
17 2S -0.00171 0.01416 0.00000 0.00001 0.00000
18 3 H 1S -0.00037 -0.00015 0.00012 0.00382 0.00006
19 2S -0.00154 -0.00157 0.00002 0.00135 0.00003
20 4 H 1S 0.00252 0.00005 0.00401 0.00234 0.00210
21 2S 0.00428 -0.00107 0.00131 0.00088 0.00070
16 17 18 19 20
16 2 H 1S 0.19843
17 2S 0.13337 0.21093
18 3 H 1S -0.00013 -0.00388 0.19845
19 2S -0.00389 -0.01772 0.13330 0.21069
20 4 H 1S -0.00013 -0.00391 -0.00013 -0.00389 0.19843
21 2S -0.00391 -0.01785 -0.00388 -0.01773 0.13337
21
21 2S 0.21095
Gross orbital populations:
1
1 1 B 1S 1.99717
2 2S 0.52489
3 2PX 0.54329
4 2PY 0.15883
5 2PZ 0.61665
6 3S 0.44455
7 3PX 0.20365
8 3PY 0.05539
9 3PZ 0.23224
10 4XX 0.04211
11 4YY 0.00435
12 4ZZ 0.05148
13 4XY 0.00676
14 4XZ 0.01048
15 4YZ 0.00359
16 2 H 1S 0.50926
17 2S 0.52565
18 3 H 1S 0.50931
19 2S 0.52542
20 4 H 1S 0.50924
21 2S 0.52569
Condensed to atoms (all electrons):
1 2 3 4
1 B 3.664708 0.410241 0.410236 0.410238
2 H 0.410241 0.676096 -0.025621 -0.025801
3 H 0.410236 -0.025621 0.675742 -0.025631
4 H 0.410238 -0.025801 -0.025631 0.676130
Mulliken atomic charges:
1
1 B 0.104577
2 H -0.034915
3 H -0.034726
4 H -0.034936
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 B 0.000000
2 H 0.000000
3 H 0.000000
4 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 35.3134
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.2979 Y= 0.6348 Z= -0.1736 Tot= 0.7224
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.0945 YY= -7.5847 ZZ= -9.3518
XY= -0.8672 XZ= 0.2329 YZ= -0.5165
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.4175 YY= 1.0923 ZZ= -0.6748
XY= -0.8672 XZ= 0.2329 YZ= -0.5165
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -2.9281 YYY= 3.2175 ZZZ= -1.1685 XYY= -0.8820
XXY= 0.9821 XXZ= -0.2098 XZZ= -0.9509 YZZ= 1.0252
YYZ= -0.3234 XYZ= 0.0325
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -21.4973 YYYY= -11.8724 ZZZZ= -22.7465 XXXY= -2.6658
XXXZ= 0.5758 YYYX= -2.6008 YYYZ= -1.5484 ZZZX= 0.7261
ZZZY= -1.6768 XXYY= -5.5717 XXZZ= -7.4803 YYZZ= -5.8723
XXYZ= -0.4757 YYXZ= 0.3439 ZZXY= -0.8681
N-N= 7.381248727730D+00 E-N=-7.528676373606D+01 KE= 2.636066735779D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -7.61630 10.90178
2 O -0.70186 0.85369
3 O -0.48652 0.71248
4 O -0.48608 0.71238
5 V 0.07187 0.52619
6 V 0.30915 0.55943
7 V 0.30950 0.55941
8 V 0.32769 0.85035
9 V 0.56964 1.33357
10 V 0.56980 1.33412
11 V 0.64771 1.54114
12 V 0.66727 1.24746
13 V 1.15124 2.15988
14 V 1.15206 2.16149
15 V 1.19122 2.32068
16 V 1.49234 2.10004
17 V 1.49247 2.10004
18 V 1.77279 2.52161
19 V 2.08048 2.97362
20 V 2.08149 2.97472
21 V 3.75913 7.76513
Total kinetic energy from orbitals= 2.636066735779D+01
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Jan 26 17:17:19 2006, MaxMem= 104857600 cpu: 0.2
(Enter //g03/l9999.exe)
Test job not archived.
1\1\GINC-KOH18\SP\RHF\6-31G(d)\B1H3\ADAM\26-Jan-2006\0\\#P GFINPUT IOP
(6/7=3) POP=FULL NOSYM DENSITY #HF/6-31G* #SP\\BH3CO sp\\0,1\B,0,0.064
567,-0.027896,0.013639\H,0,0.031167,-0.023173,1.216042\H,0,1.163475,0.
052509,-0.468179\H,0,-0.667785,-0.824243,-0.512249\\Version=IA32L-G03R
evC.01\HF=-26.3723828\RMSD=1.092e-04\Dipole=-0.1171996,0.2497466,-0.06
82855\PG=C01 [X(B1H3)]\\@
NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS
-- CHARLES LAMB (1810)
Job cpu time: 0 days 0 hours 0 minutes 18.4 seconds.
File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1
Normal termination of Gaussian 03 at Thu Jan 26 17:17:22 2006.
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