I'm doing my calculations using G09W. My OS is Windows 7 (64-bit). This error occurs in the frequency calculation. What's even weirder is that it seems to happen right after everything is already calculated (all the energies and corrections). But the output file doesn't contain the fragment that should say that all 4 convergence criteria are satisfied and that a stationary point is located.
It reads 'Error on Z-matrix line number 3: angle Alpha is outside the valid range of 0 to 180. Conversion from Z-matrix to cartesian coordinates failed:'
Apparently, Gaussian doesn't deal well with linear fragments and this molecule is linear. That is generally known. But how do I fix this? I can't really use the results obtained untill the error is dealt with, can I?
My input:
%nprocshared=4
%mem=1400MB
%chk=D:\!HNGH\aug-cc-pwCVTZ\CCSDT XeH2 freq.chk
#p freq=noraman rccsd(t)/genecp maxdisk=15900MB
Title Card Required
0 1
Xe
H 1 R12
H 1 R13 2 A213
R12 = 1.92821600
R13 = 1.92934900
A213 = 180.00000000
Xe 0
S 11 1.00
6456.4000000 0.0002500
974.0610000 0.0016300
214.4290000 0.0047330
31.3308000 -0.0336990
19.6130000 0.2439310
8.8860900 -0.7646530
2.3250800 0.9007940
1.1842200 0.4415130
0.4268540 0.0214160
0.2016450 -0.0030880
0.0921780 0.0008510
S 11 1.00
6456.4000000 -0.0001300
974.0610000 -0.0008850
214.4290000 -0.0023580
31.3308000 0.0072910
19.6130000 -0.0926390
8.8860900 0.3537950
2.3250800 -0.6158300
1.1842200 -0.4130600
0.4268540 0.5793340
0.2016450 0.6254620
0.0921780 0.1423370
S 1 1.00
2.444900D+00 1.000000D+00
S 1 1.00
1.535200D+00 1.000000D+00
S 1 1.00
0.4268540 1.0000000
S 1 1.00
0.2016450 1.0000000
S 1 1.00
0.1143000 1.0000000
S 1 1.00
0.0476000 1.0000000
P 9 1.00
191.1700000 0.0007650
22.5178000 0.0369520
10.0604000 -0.2806880
5.5576200 0.1427170
2.6962500 0.6356540
1.3076400 0.3932570
0.5306750 0.0410560
0.2224610 -0.0022510
0.0868810 0.0007740
P 9 1.00
191.1700000 -0.0003290
22.5178000 -0.0127810
10.0604000 0.1082740
5.5576200 -0.0720510
2.6962500 -0.2845800
1.3076400 -0.1852050
0.5306750 0.3583360
0.2224610 0.5883940
0.0868810 0.2572450
P 1 1.00
5.323800D+00 1.000000D+00
P 1 1.00
1.625100D+00 1.000000D+00
P 1 1.00
0.6953000 1.0000000
P 1 1.00
0.1135000 1.0000000
P 1 1.00
0.0420000 1.0000000
D 9 1.00
142.9710000 0.0007360
41.3057000 0.0053720
10.9222000 -0.0288270
6.8240800 0.1199100
3.6669600 0.3324640
1.9828900 0.3892090
1.0539900 0.2483590
0.5299030 0.0776110
0.2192000 0.0073660
D 1 1.00
2.520100D+00 1.000000D+00
D 1 1.00
1.254800D+00 1.000000D+00
D 1 1.00
0.5299030 1.0000000
D 1 1.00
0.2192000 1.0000000
D 1 1.00
0.0917000 1.0000000
F 1 1.00
5.615800D+00 1.000000D+00
F 1 1.00
1.614800D+00 1.000000D+00
F 1 1.00
0.4779000 1.0000000
F 1 1.00
0.2287000 1.0000000
G 1 1.00
1.753000D+00 1.000000D+00
****
H 0
aug-cc-pVTZ
****
XE 0
XE-ECP 4 28
g potential
1
2 1.0000000 0.0000000
s-g potential
3
2 40.0051840 49.9979620
2 17.8122140 281.0133030
2 9.3041500 61.5382550
p-g potential
4
2 15.7017720 67.4391420
2 15.2586080 134.8747110
2 9.2921840 14.6633000
2 8.5590030 29.3547300
d-g potential
6
2 15.1856000 35.4369080
2 14.2845000 53.1957720
2 7.1218890 9.0462320
2 6.9919630 13.2236810
2 0.6239460 0.0848530
2 0.6472840 0.0441550
f-g potential
4
2 20.8815570 -23.0892950
2 20.7834430 -30.0744750
2 5.2533890 -0.2882270
2 5.3611880 -0.3869240