%chk=HP-116-2-1
#p wB97XD/6-31+G(d) Opt(MaxCycles=500) Test
****
0 1
C -6.60970 -1.63330 -0.52880
C -6.77170 -0.32840 -0.03200
C -5.70510 0.38740 0.55270
C -4.45550 -0.24010 0.61380
C -4.27580 -1.54250 0.12460
C -5.35760 -2.23410 -0.44860
C -5.89800 1.76860 1.11070
C -6.22450 2.77080 0.03930
C -7.18690 3.68310 0.15480
O -8.04620 0.16730 -0.15680
C 3.24990 1.90160 -0.13830
C 2.32050 2.93090 -0.23100
C 2.73320 4.23950 0.07790
C 4.05610 4.50690 0.47910
C 5.01260 3.49060 0.58720
C 4.58210 2.20930 0.27640
C 1.73910 5.36560 -0.02490
C 0.66020 5.25850 1.01600
C -0.58610 5.68550 0.82500
O 5.39490 1.05800 0.33600
C -2.94900 -2.18080 0.20390
C -1.89560 -1.73800 -0.60430
C -0.63620 -2.34940 -0.53320
C -0.41480 -3.41650 0.35120
C -1.44290 -3.87430 1.17000
C -2.69950 -3.25180 1.08950
O -3.65160 -3.76300 1.93540
C 0.45240 -1.84910 -1.43990
C 0.85330 -0.36400 -1.16110
C 0.64830 0.52650 -2.39010
O 1.67150 -2.67750 -1.22820
C 2.68420 -1.82940 -0.82140
C 2.29630 -0.47430 -0.76380
C 3.22850 0.46670 -0.35710
C 4.54460 -0.00120 -0.04650
C 4.96760 -1.33010 -0.10910
C 3.98700 -2.27110 -0.50180
O -0.78600 0.65690 -2.49680
O 4.21560 -3.61390 -0.61280
C 6.38590 -1.70660 0.19390
C 6.58650 -2.61430 1.37410
C 5.66600 -2.91020 2.28840
H -7.46300 -2.14430 -0.97180
H -3.60450 0.28700 1.04830
H -5.21000 -3.24080 -0.84220
H -6.67430 1.74600 1.90680
H -4.97580 2.10850 1.63710
H -5.59840 2.69850 -0.85370
H -7.40500 4.41040 -0.61510
H -7.82200 3.79220 1.02160
H -8.10650 1.12450 0.09990
H 1.29140 2.72800 -0.52520
H 4.34820 5.52980 0.71740
H 6.03320 3.69080 0.90050
H 2.24070 6.35290 0.08690
H 1.30500 5.38530 -1.04860
H 0.97830 4.81110 1.96040
H -1.35340 5.62230 1.58300
H -0.94040 6.12970 -0.09290
H -2.05690 -0.90300 -1.29730
H 0.57390 -3.88540 0.38910
H -1.29660 -4.69780 1.86590
H -4.51440 -3.27500 1.86540
H 0.20870 -2.04000 -2.50780
H 0.24180 0.05020 -0.31740
H 1.08270 1.53320 -2.24070
H 1.05230 0.07960 -3.31460
H -1.02500 1.06580 -3.35000
H 5.09310 -3.86620 -0.21090
H 6.84430 -2.15940 -0.71490
H 6.97940 -0.77460 0.37610
H 7.60230 -3.01320 1.44320
H 5.85790 -3.55510 3.13430
H 4.65400 -2.52540 2.27350
--Link1--
%chk=HP-116-2-1
# NMR mPW1PW91/6-311+G(2d,p) scrf=(solvent=dimethylsulfoxide) SPINSPIN guess=read geom=allcheck test
Gaussian 09: ES64L-G09RevE.01 30-Nov-2015
22-Feb-2025
******************************************
%chk=HP-116-2-1
----------------------------------------------------------------------
# NMR mPW1PW91/6-311+G(2d,p) scrf=(solvent=dimethylsulfoxide) SPINSPIN
guess=read geom=allcheck test
----------------------------------------------------------------------
QPErr --- A syntax error was detected in the input line.
f=(solvent=dimethylsulfoxide) SPINSPIN g
'
Last state= "GCL"
TCursr= 3523 LCursr= 62
Error termination via Lnk1e in /public3/home/sc52705/softwares/g09/l1.exe at Sat Feb 22 00:39:03 2025.
Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 51 Scr= 1