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求助使用ECP基组优化含La催化剂中的语法错误
对La使用ECP基组，使用的是Linux系统下的Gaussian 16进行计算，出现 Wanted an integer as input. Found a floating point number as input. 7142.4190000 0.000035 ? Error termination via Lnk1e in /public1/home/sch2180/software-sch2180/g16/l301.exe at Tue Feb 27 09:56:32 2024.报错，应该如何调整解决呢？先行感谢老师和其他小伙伴。
输入文件：
%chk=la2_3.chk
%mem=32GB
%nprocshared=96
#p opt freq b3lyp/genecp scrf=(smd,solvent=DiMethylSulfoxide) 5d 7f em=gd3 integral=(acc2e=11,grid=ultrafine)
1a
0 1
La 0.52567500 -0.14625100 -1.09783100
P -1.00091800 2.13817000 0.25863300
P 3.10964900 -0.51275500 0.55803300
P -0.55220986 -2.49114109 -0.87570541
O -0.72468200 3.73197000 0.20324100
O -2.25131100 2.05772800 1.23716100
O 3.53258100 0.22136600 1.93931500
O -1.76172090 -3.36137467 -1.51561858
O 0.48734377 -2.15178109 -1.91970996
O 3.03474100 0.53276700 -0.53984000
O -1.27872800 1.64649900 -1.16456400
O 0.21745400 1.36247000 0.79306100
O 0.09567360 -3.48875274 0.23914504
O -1.25966000 -1.35832300 -0.13706500
O 4.29143200 -1.59992400 0.30545500
O 1.80761700 -1.30009100 0.69352000
H 1.03969423 -3.60714265 0.04982004
H -1.41620374 -4.02510990 -2.13381833
H 3.42066400 -0.37512100 2.69760500
H 5.14611800 -1.15863000 0.16862500
H -2.60351800 1.10693900 1.31415200
H -0.66906200 4.10829100 1.09653600
H P O 0
6-31G**
****
! ECP28MWB_GUESS: Startorbitale fuer ECP28MWB mit Basis ECP28MWB_ANO
La 0
S 14 1.00
60228.6130000 0.000003
7142.4190000 0.000035
1034.3051000 0.000329
563.4427000 -0.000106
123.5532000 0.003280
34.5544000 -0.222323
24.6330000 0.607379
11.2660000 -1.030824
2.9062000 0.929707
1.5433000 0.462011
0.5672000 0.028123
0.2539000 -0.001908
0.0467000 0.000218
0.0200000 -0.000572
S 14 1.00
60228.6130000 -0.000001
7142.4190000 -0.000020
1034.3051000 -0.000111
563.4427000 -0.000066
123.5532000 -0.001086
34.5544000 0.094207
24.6330000 -0.272441
11.2660000 0.517136
2.9062000 -0.659383
1.5433000 -0.547229
0.5672000 0.788901
0.2539000 0.579512
0.0467000 0.080581
0.0200000 0.021336
S 14 1.00
60228.6130000 0.000001
7142.4190000 0.000008
1034.3051000 0.000037
563.4427000 0.000038
123.5532000 0.000370
34.5544000 -0.035416
24.6330000 0.103742
11.2660000 -0.200526
2.9062000 0.263834
1.5433000 0.256816
0.5672000 -0.459938
0.2539000 -0.449341
0.0467000 0.854574
0.0200000 0.341398
P 13 1.00
3966.3547000 0.000004
1143.9280000 0.000033
446.9977000 0.000034
229.5466000 0.000362
27.3267000 -0.007136
19.4864000 0.206654
13.9024000 -0.445113
4.2361000 0.453472
2.2936000 0.569296
1.1258000 0.159288
0.5279000 0.005078
0.2292000 0.002351
0.0800000 -0.000236
P 13 1.00
3966.3547000 -0.000003
1143.9280000 -0.000004
446.9977000 -0.000063
229.5466000 -0.000090
27.3267000 -0.005345
19.4864000 -0.062585
13.9024000 0.173466
4.2361000 -0.241908
2.2936000 -0.352910
1.1258000 0.041106
0.5279000 0.628570
0.2292000 0.459780
0.0800000 0.044465
D 10 1.00
367.7157000 0.000074
113.5768000 0.000612
33.5588000 0.007687
14.4198000 -0.076510
7.3159000 0.151754
3.9483000 0.421873
2.0150000 0.421277
0.9581000 0.165720
0.3109000 0.011367
0.0954000 -0.001046
D 10 1.00
367.7157000 -0.000035
113.5768000 -0.000127
33.5588000 -0.002839
14.4198000 0.026810
7.3159000 -0.064807
3.9483000 -0.108606
2.0150000 -0.192037
0.9581000 0.192617
0.3109000 0.594831
0.0954000 0.454944
F 8 1.00
124.7971000 0.001150
43.9427000 0.014333
19.2668000 0.062594
8.4893000 0.164000
3.7672000 0.285863
1.5902000 0.370104
0.6098000 0.360173
0.1973000 0.216612
*******
La 0
ECP28MWB 5 28
H-Komponente
1
2 1.000000 0.000000
S-H
1
2 19.441418 585.201953
P-H
1
2 16.016353 330.109510
D-H
1
2 15.128259 186.058232
F-H
1
2 23.103875 -49.433352
G-H
1
2 15.639020 -20.123020
! [31] X. Cao, M. Dolg, J. Chem. Phys. 115, 7348 (2001) cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 581, 139 (2002).
输出文件：
Entering Gaussian System, Link 0=/public1/home/sch2180/software-sch2180/g16/g16
Input=la2_3.com
Output=la2_3.log
Initial command:
/public1/home/sch2180/software-sch2180/g16/l1.exe "/public1/home/sch2180/software-sch2180/gaussian16-test/tmp/Gau-44247.inp" -scrdir="/public1/home/sch2180/software-sch2180/gaussian16-test/tmp/"
Entering Link 1 = /public1/home/sch2180/software-sch2180/g16/l1.exe PID= 44248.
Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
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 16, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019.
******************************************
Gaussian 16: ES64L-G16RevC.01 3-Jul-2019
27-Feb-2024
******************************************
%chk=la2_3.chk
%mem=32GB
%nprocshared=96
Will use up to 96 processors via shared memory.
----------------------------------------------------------------------
#p opt freq b3lyp/genecp scrf=(smd,solvent=DiMethylSulfoxide) 5d 7f em
=gd3 integral=(acc2e=11,grid=ultrafine)
----------------------------------------------------------------------
1/18=20,19=15,26=6,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=7,8=11,11=2,16=1,17=8,25=1,27=11,30=1,70=32201,71=1,72=21,74=-5,75=-5,124=31/1,2,3;
4//1;
5/5=2,38=5,53=21,87=11/2;
6/7=2,8=2,9=2,10=2,28=1,87=11/1;
7/87=11/1,2,3,16;
1/18=20,19=15,26=6/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=7,6=1,8=11,11=2,16=1,17=8,25=1,27=11,30=1,70=32205,71=1,72=21,74=-5,75=-5,82=7,124=31/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5,53=21,87=11/2;
7/87=11/1,2,3,16;
1/18=20,19=15,26=6/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1,87=11/1;
99/9=1/99;
Leave Link 1 at Tue Feb 27 09:56:28 2024, MaxMem= 4294967296 cpu: 16.8 elap: 0.2
(Enter /public1/home/sch2180/software-sch2180/g16/l101.exe)
--
1a
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
La 0.52568 -0.14625 -1.09783
P -1.00092 2.13817 0.25863
P 3.10965 -0.51276 0.55803
P -0.55221 -2.49114 -0.87571
O -0.72468 3.73197 0.20324
O -2.25131 2.05773 1.23716
O 3.53258 0.22137 1.93932
O -1.76172 -3.36137 -1.51562
O 0.48734 -2.15178 -1.91971
O 3.03474 0.53277 -0.53984
O -1.27873 1.6465 -1.16456
O 0.21745 1.36247 0.79306
O 0.09567 -3.48875 0.23915
O -1.25966 -1.35832 -0.13707
O 4.29143 -1.59992 0.30546
O 1.80762 -1.30009 0.69352
H 1.03969 -3.60714 0.04982
H -1.4162 -4.02511 -2.13382
H 3.42066 -0.37512 2.69761
H 5.14612 -1.15863 0.16863
H -2.60352 1.10694 1.31415
H -0.66906 4.10829 1.09654
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1
NAtoms= 22 NQM= 22 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 139 31 31 31 16 16 16 16 16 16
AtmWgt= 138.9061000 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146
NucSpn= 7 1 1 1 0 0 0 0 0 0
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 20.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7832000 1.1316000 1.1316000 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 57.0000000 15.0000000 15.0000000 15.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 16 16 16 16 16 16 1 1 1 1
AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 0 1 1 1 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Atom 21 22
IAtWgt= 1 1
AtmWgt= 1.0078250 1.0078250
NucSpn= 1 1
AtZEff= -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000
Leave Link 101 at Tue Feb 27 09:56:30 2024, MaxMem= 4294967296 cpu: 74.3 elap: 0.9
(Enter /public1/home/sch2180/software-sch2180/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 3.0642 estimate D2E/DX2 !
! R2 R(1,3) 3.0908 estimate D2E/DX2 !
! R3 R(1,4) 2.5903 estimate D2E/DX2 !
! R4 R(1,9) 2.1677 estimate D2E/DX2 !
! R5 R(1,10) 2.6585 estimate D2E/DX2 !
! R6 R(1,11) 2.5445 estimate D2E/DX2 !
! R7 R(1,12) 2.4386 estimate D2E/DX2 !
! R8 R(1,14) 2.3621 estimate D2E/DX2 !
! R9 R(1,16) 2.4867 estimate D2E/DX2 !
! R10 R(2,5) 1.6185 estimate D2E/DX2 !
! R11 R(2,6) 1.5898 estimate D2E/DX2 !
! R12 R(2,11) 1.5311 estimate D2E/DX2 !
! R13 R(2,12) 1.5401 estimate D2E/DX2 !
! R14 R(3,7) 1.6204 estimate D2E/DX2 !
! R15 R(3,10) 1.5179 estimate D2E/DX2 !
! R16 R(3,15) 1.6255 estimate D2E/DX2 !
! R17 R(3,16) 1.5276 estimate D2E/DX2 !
! R18 R(4,8) 1.6216 estimate D2E/DX2 !
! R19 R(4,9) 1.5119 estimate D2E/DX2 !
! R20 R(4,13) 1.6303 estimate D2E/DX2 !
! R21 R(4,14) 1.5262 estimate D2E/DX2 !
! R22 R(5,22) 0.9709 estimate D2E/DX2 !
! R23 R(6,21) 1.0168 estimate D2E/DX2 !
! R24 R(7,19) 0.9712 estimate D2E/DX2 !
! R25 R(8,18) 0.9706 estimate D2E/DX2 !
! R26 R(13,17) 0.9701 estimate D2E/DX2 !
! R27 R(15,20) 0.9716 estimate D2E/DX2 !
! A1 A(2,1,3) 105.5305 estimate D2E/DX2 !
! A2 A(2,1,4) 115.4433 estimate D2E/DX2 !
! A3 A(2,1,9) 148.0785 estimate D2E/DX2 !
! A4 A(2,1,10) 100.7701 estimate D2E/DX2 !
! A5 A(2,1,14) 79.9759 estimate D2E/DX2 !
! A6 A(2,1,16) 106.4911 estimate D2E/DX2 !
! A7 A(3,1,4) 101.2214 estimate D2E/DX2 !
! A8 A(3,1,9) 96.2114 estimate D2E/DX2 !
! A9 A(3,1,11) 133.6664 estimate D2E/DX2 !
! A10 A(3,1,12) 76.3268 estimate D2E/DX2 !
! A11 A(3,1,14) 110.6787 estimate D2E/DX2 !
! A12 A(4,1,10) 127.2965 estimate D2E/DX2 !
! A13 A(4,1,11) 110.1801 estimate D2E/DX2 !
! A14 A(4,1,12) 116.1665 estimate D2E/DX2 !
! A15 A(4,1,16) 74.4965 estimate D2E/DX2 !
! A16 A(9,1,10) 109.4244 estimate D2E/DX2 !
! A17 A(9,1,11) 129.0032 estimate D2E/DX2 !
! A18 A(9,1,12) 149.7849 estimate D2E/DX2 !
! A19 A(9,1,14) 70.4952 estimate D2E/DX2 !
! A20 A(9,1,16) 81.5443 estimate D2E/DX2 !
! A21 A(10,1,11) 119.6585 estimate D2E/DX2 !
! A22 A(10,1,12) 78.3766 estimate D2E/DX2 !
! A23 A(10,1,14) 139.3773 estimate D2E/DX2 !
! A24 A(10,1,16) 58.72 estimate D2E/DX2 !
! A25 A(11,1,12) 59.6552 estimate D2E/DX2 !
! A26 A(11,1,14) 80.5733 estimate D2E/DX2 !
! A27 A(11,1,16) 135.3488 estimate D2E/DX2 !
! A28 A(12,1,14) 84.6378 estimate D2E/DX2 !
! A29 A(12,1,16) 78.0915 estimate D2E/DX2 !
! A30 A(14,1,16) 81.8677 estimate D2E/DX2 !
! A31 A(1,2,5) 129.3434 estimate D2E/DX2 !
! A32 A(1,2,6) 128.7996 estimate D2E/DX2 !
! A33 A(5,2,6) 101.8369 estimate D2E/DX2 !
! A34 A(5,2,11) 108.3829 estimate D2E/DX2 !
! A35 A(5,2,12) 111.8914 estimate D2E/DX2 !
! A36 A(6,2,11) 114.4033 estimate D2E/DX2 !
! A37 A(6,2,12) 112.5289 estimate D2E/DX2 !
! A38 A(11,2,12) 107.7194 estimate D2E/DX2 !
! A39 A(1,3,7) 128.4006 estimate D2E/DX2 !
! A40 A(1,3,15) 127.1468 estimate D2E/DX2 !
! A41 A(7,3,10) 108.5038 estimate D2E/DX2 !
! A42 A(7,3,15) 104.2232 estimate D2E/DX2 !
! A43 A(7,3,16) 112.3561 estimate D2E/DX2 !
! A44 A(10,3,15) 112.5918 estimate D2E/DX2 !
! A45 A(10,3,16) 112.1539 estimate D2E/DX2 !
! A46 A(15,3,16) 106.7823 estimate D2E/DX2 !
! A47 A(1,4,8) 139.6695 estimate D2E/DX2 !
! A48 A(1,4,13) 116.5652 estimate D2E/DX2 !
! A49 A(8,4,9) 111.1498 estimate D2E/DX2 !
! A50 A(8,4,13) 103.761 estimate D2E/DX2 !
! A51 A(8,4,14) 104.0969 estimate D2E/DX2 !
! A52 A(9,4,13) 109.6524 estimate D2E/DX2 !
! A53 A(9,4,14) 119.0983 estimate D2E/DX2 !
! A54 A(13,4,14) 107.9053 estimate D2E/DX2 !
! A55 A(2,5,22) 111.098 estimate D2E/DX2 !
! A56 A(2,6,21) 111.49 estimate D2E/DX2 !
! A57 A(3,7,19) 110.9289 estimate D2E/DX2 !
! A58 A(4,8,18) 110.6582 estimate D2E/DX2 !
! A59 A(4,13,17) 109.1444 estimate D2E/DX2 !
! A60 A(3,15,20) 110.9563 estimate D2E/DX2 !
! D1 D(3,1,2,5) 76.2324 estimate D2E/DX2 !
! D2 D(3,1,2,6) -101.8359 estimate D2E/DX2 !
! D3 D(4,1,2,5) -172.9201 estimate D2E/DX2 !
! D4 D(4,1,2,6) 9.0116 estimate D2E/DX2 !
! D5 D(9,1,2,5) -152.5844 estimate D2E/DX2 !
! D6 D(9,1,2,6) 29.3473 estimate D2E/DX2 !
! D7 D(10,1,2,5) 46.4059 estimate D2E/DX2 !
! D8 D(10,1,2,6) -131.6624 estimate D2E/DX2 !
! D9 D(14,1,2,5) -174.919 estimate D2E/DX2 !
! D10 D(14,1,2,6) 7.0127 estimate D2E/DX2 !
! D11 D(16,1,2,5) 106.7433 estimate D2E/DX2 !
! D12 D(16,1,2,6) -71.325 estimate D2E/DX2 !
! D13 D(2,1,3,7) 5.6546 estimate D2E/DX2 !
! D14 D(2,1,3,15) 179.2667 estimate D2E/DX2 !
! D15 D(4,1,3,7) -114.9907 estimate D2E/DX2 !
! D16 D(4,1,3,15) 58.6214 estimate D2E/DX2 !
! D17 D(9,1,3,7) -150.7486 estimate D2E/DX2 !
! D18 D(9,1,3,15) 22.8634 estimate D2E/DX2 !
! D19 D(11,1,3,7) 17.5067 estimate D2E/DX2 !
! D20 D(11,1,3,15) -168.8813 estimate D2E/DX2 !
! D21 D(12,1,3,7) -0.5076 estimate D2E/DX2 !
! D22 D(12,1,3,15) 173.1044 estimate D2E/DX2 !
! D23 D(14,1,3,7) -79.2849 estimate D2E/DX2 !
! D24 D(14,1,3,15) 94.3272 estimate D2E/DX2 !
! D25 D(2,1,4,8) 77.7168 estimate D2E/DX2 !
! D26 D(2,1,4,13) -101.3779 estimate D2E/DX2 !
! D27 D(3,1,4,8) -168.9126 estimate D2E/DX2 !
! D28 D(3,1,4,13) 11.9927 estimate D2E/DX2 !
! D29 D(10,1,4,8) -153.7828 estimate D2E/DX2 !
! D30 D(10,1,4,13) 27.1226 estimate D2E/DX2 !
! D31 D(11,1,4,8) 45.7143 estimate D2E/DX2 !
! D32 D(11,1,4,13) -133.3804 estimate D2E/DX2 !
! D33 D(12,1,4,8) 110.9351 estimate D2E/DX2 !
! D34 D(12,1,4,13) -68.1596 estimate D2E/DX2 !
! D35 D(16,1,4,8) 178.9179 estimate D2E/DX2 !
! D36 D(16,1,4,13) -0.1768 estimate D2E/DX2 !
! D37 D(1,2,5,22) -127.5277 estimate D2E/DX2 !
! D38 D(6,2,5,22) 50.9342 estimate D2E/DX2 !
! D39 D(11,2,5,22) 171.8971 estimate D2E/DX2 !
! D40 D(12,2,5,22) -69.4709 estimate D2E/DX2 !
! D41 D(1,2,6,21) -6.4581 estimate D2E/DX2 !
! D42 D(5,2,6,21) 175.0681 estimate D2E/DX2 !
! D43 D(11,2,6,21) 58.394 estimate D2E/DX2 !
! D44 D(12,2,6,21) -64.9743 estimate D2E/DX2 !
! D45 D(1,3,7,19) 103.661 estimate D2E/DX2 !
! D46 D(10,3,7,19) 168.7284 estimate D2E/DX2 !
! D47 D(15,3,7,19) -71.0898 estimate D2E/DX2 !
! D48 D(16,3,7,19) 44.1445 estimate D2E/DX2 !
! D49 D(1,3,15,20) 121.6108 estimate D2E/DX2 !
! D50 D(7,3,15,20) -63.5499 estimate D2E/DX2 !
! D51 D(10,3,15,20) 53.8425 estimate D2E/DX2 !
! D52 D(16,3,15,20) 177.3532 estimate D2E/DX2 !
! D53 D(1,4,8,18) 104.0826 estimate D2E/DX2 !
! D54 D(9,4,8,18) 41.0241 estimate D2E/DX2 !
! D55 D(13,4,8,18) -76.7511 estimate D2E/DX2 !
! D56 D(14,4,8,18) 170.4275 estimate D2E/DX2 !
! D57 D(1,4,13,17) -57.1881 estimate D2E/DX2 !
! D58 D(8,4,13,17) 123.4151 estimate D2E/DX2 !
! D59 D(9,4,13,17) 4.6052 estimate D2E/DX2 !
! D60 D(14,4,13,17) -126.5465 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 132 maximum allowed number of steps= 132.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Tue Feb 27 09:56:30 2024, MaxMem= 4294967296 cpu: 3.3 elap: 0.1
(Enter /public1/home/sch2180/software-sch2180/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 57 0 0.525675 -0.146251 -1.097831
2 15 0 -1.000918 2.138170 0.258633
3 15 0 3.109649 -0.512755 0.558033
4 15 0 -0.552210 -2.491141 -0.875705
5 8 0 -0.724682 3.731970 0.203241
6 8 0 -2.251311 2.057728 1.237161
7 8 0 3.532581 0.221366 1.939315
8 8 0 -1.761721 -3.361375 -1.515619
9 8 0 0.487344 -2.151781 -1.919710
10 8 0 3.034741 0.532767 -0.539840
11 8 0 -1.278728 1.646499 -1.164564
12 8 0 0.217454 1.362470 0.793061
13 8 0 0.095674 -3.488753 0.239145
14 8 0 -1.259660 -1.358323 -0.137065
15 8 0 4.291432 -1.599924 0.305455
16 8 0 1.807617 -1.300091 0.693520
17 1 0 1.039694 -3.607143 0.049820
18 1 0 -1.416204 -4.025110 -2.133818
19 1 0 3.420664 -0.375121 2.697605
20 1 0 5.146118 -1.158630 0.168625
21 1 0 -2.603518 1.106939 1.314152
22 1 0 -0.669062 4.108291 1.096536
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 La 0.000000
2 P 3.064157 0.000000
3 P 3.090814 4.900388 0.000000
4 P 2.590306 4.787336 4.402139 0.000000
5 O 4.277473 1.618510 5.731113 6.318305 0.000000
6 O 4.245158 1.589802 5.984020 5.295598 2.490517
7 O 4.289625 5.201100 1.620415 5.653985 5.784685
8 O 3.967839 5.828532 6.012064 1.621639 7.371938
9 O 2.167742 5.036247 3.962588 1.511880 6.371378
10 O 2.658539 4.416041 1.517911 4.703514 4.992027
11 O 2.544460 1.531146 5.185323 4.210859 2.554809
12 O 2.438588 1.540050 3.454924 4.269366 2.617258
13 O 3.625565 5.732814 4.247623 1.630299 7.267263
14 O 2.362120 3.528312 4.504332 1.526222 5.129629
15 O 4.273559 6.479545 1.625529 5.064610 7.321266
16 O 2.486697 4.460789 1.527594 3.074061 5.654604
17 H 3.682267 6.100518 3.757423 2.153187 7.549777
18 H 4.459788 6.624372 6.329774 2.163884 8.130949
19 H 4.778983 5.640532 2.166435 5.747157 6.346175
20 H 4.896664 6.975890 2.171635 5.944506 7.641038
21 H 4.144876 2.178505 5.986268 4.685032 3.413933
22 H 4.933941 2.166469 5.993556 6.888824 0.970921
6 7 8 9 10
6 O 0.000000
7 O 6.108899 0.000000
8 O 6.097882 7.266514 0.000000
9 O 5.931781 5.458697 2.585478 0.000000
10 O 5.781486 2.547749 6.254801 3.949693 0.000000
11 O 2.623606 5.900319 5.043344 4.256311 4.498521
12 O 2.602962 3.688643 5.617993 4.447688 3.225235
13 O 6.104738 5.335531 2.558385 2.569349 5.041583
14 O 3.813302 5.456404 2.482880 2.619050 4.709600
15 O 7.553409 2.561728 6.561987 4.441508 2.615754
16 O 5.295790 2.615786 4.676468 3.049175 2.527129
17 H 6.658172 4.943901 3.218529 2.510422 4.633224
18 H 7.004415 7.688527 0.970617 2.679309 6.567033
19 H 6.342157 0.971250 7.316152 5.751564 3.384412
20 H 8.136872 2.764640 7.443588 5.201122 2.796544
21 H 1.016847 6.231114 5.355563 5.534487 5.962963
22 H 2.593857 5.785522 7.988314 7.044396 5.401875
11 12 13 14 15
11 O 0.000000
12 O 2.480228 0.000000
13 O 5.498199 4.884262 0.000000
14 O 3.175700 3.232602 2.552880 0.000000
15 O 6.612632 5.060715 4.601789 5.573941 0.000000
16 O 4.654073 3.102863 2.815572 3.178278 2.531764
17 H 5.869460 5.091712 0.970070 3.221668 3.829892
18 H 5.755476 6.345193 2.864334 3.335158 6.663984
19 H 6.409960 4.111820 5.176320 5.559449 2.825024
20 H 7.136161 5.571139 5.562502 6.416176 0.971571
21 H 2.861857 2.880055 5.437063 3.160617 7.475621
22 H 3.397747 2.901300 7.683425 5.635108 7.603685
16 17 18 19 20
16 O 0.000000
17 H 2.515262 0.000000
18 H 5.080609 3.312764 0.000000
19 H 2.733834 4.808924 7.749862 0.000000
20 H 3.382472 4.782473 7.522102 3.160193 0.000000
21 H 5.063308 6.090492 6.295724 6.356195 8.154869
22 H 5.962127 7.971410 8.783258 6.276166 7.900493
21 22
21 H 0.000000
22 H 3.577372 0.000000
Stoichiometry H6LaO12P3
Framework group C1[X(H6LaO12P3)]
Deg. of freedom 60
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 57 0 0.046051 0.228421 -0.783038
2 15 0 2.877060 -0.294920 0.266040
3 15 0 -1.653412 -2.161307 0.193770
4 15 0 -1.198899 2.215558 0.317448
5 8 0 3.997458 -1.329316 -0.276460
6 8 0 3.611977 0.355370 1.516836
7 8 0 -1.215503 -3.372702 1.176878
8 8 0 -1.234981 3.835804 0.260750
9 8 0 -1.605616 1.614127 -1.008691
10 8 0 -0.840108 -2.259939 -1.084064
11 8 0 2.546834 0.691975 -0.857080
12 8 0 1.572521 -1.014262 0.656524
13 8 0 -2.308523 1.842417 1.452073
14 8 0 0.180356 1.894131 0.886387
15 8 0 -3.241163 -2.403941 -0.056268
16 8 0 -1.515785 -0.793593 0.860073
17 1 0 -2.970697 1.247813 1.066058
18 1 0 -2.015197 4.144066 -0.227444
19 1 0 -1.579841 -3.245194 2.068128
20 1 0 -3.395706 -3.244549 -0.518270
21 1 0 3.056523 1.100614 1.929219
22 1 0 4.329042 -1.893274 0.440959
---------------------------------------------------------------------
Rotational constants (GHZ): 0.3524421 0.2949952 0.1943276
Leave Link 202 at Tue Feb 27 09:56:31 2024, MaxMem= 4294967296 cpu: 8.4 elap: 0.1
(Enter /public1/home/sch2180/software-sch2180/g16/l301.exe)
General basis read from cards: (5D, 7F)
Centers: 17 18 19 20 21 22 2 3 4 5
Centers: 6 7 8 9 10 11 12 13 14 15
Centers: 16
6-31G**
****
======================================================================================================
Pseudopotential Parameters
======================================================================================================
Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient
======================================================================================================
Wanted an integer as input.
Found a floating point number as input.
7142.4190000 0.000035
?
Error termination via Lnk1e in /public1/home/sch2180/software-sch2180/g16/l301.exe at Tue Feb 27 09:56:32 2024.
Job cpu time: 0 days 0 hours 1 minutes 56.5 seconds.
Elapsed time: 0 days 0 hours 0 minutes 1.8 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
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发表于 Post on 2024-2-25 11:22:20
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