For an IRC calculation, I am getting this error:
Q-Chem fatal error occurred in module Software/trunk/rpathman/first_irc_step.F, line 42:
Bad initial gradient
Here is my input:
$molecule
0 1
Ge -0.2418471535 0.2242384133 0.8809716268
Si 2.3013830546 1.5923168903 -0.5194929385
N 1.2966762392 0.1117918589 -0.2268926933
C 4.0828624100 1.0131947820 -0.9475089500
H 4.2093760260 0.0712162845 -0.3987844452
C 4.2752780605 0.6587228432 -2.4280777223
H 4.2284544652 1.5501172445 -3.0751030949
H 3.5221939346 -0.0591428696 -2.7849546816
H 5.2638993296 0.1970084150 -2.5874024423
C 5.1995146396 1.9563542403 -0.4791191449
H 6.1866664414 1.5262556702 -0.7181829769
H 5.1779140758 2.1378073770 0.6059178627
H 5.1528751015 2.9395032831 -0.9737966566
C 1.7246154105 2.6166227864 -2.0267605903
H 2.0840430423 2.0225277353 -2.8822115026
C 2.4564382666 3.9640873557 -2.1183341766
H 2.2096227570 4.4751011941 -3.0640731451
H 3.5505685185 3.8491165168 -2.0893678424
H 2.1773172650 4.6474499030 -1.3020478589
C 0.2176349009 2.7850699112 -2.2039689672
H -0.2312971778 3.3845874193 -1.3972722536
H -0.2958440355 1.8142431241 -2.2028458506
H -0.0168278765 3.2912504653 -3.1566568721
C 2.4158339981 2.7761768760 0.9767899507
H 3.2662354453 3.4018500300 0.6428847689
C 1.2403431523 3.7251827354 1.2237901389
H 0.4010437192 3.1919192018 1.6861671474
H 0.8610996913 4.2074588666 0.3122567090
H 1.5346567312 4.5268372622 1.9225402077
C 2.8196549127 2.1257048249 2.3019411293
H 3.0377014841 2.8941120383 3.0624784138
H 3.7078235856 1.4855879520 2.2156941912
H 1.9969802665 1.5072177924 2.6999623282
C 1.8827649418 -1.1488418293 -0.6037912451
C 2.8354347106 -1.7862744970 0.2441513973
C 3.1075775638 -1.3734358093 1.6901712330
H 2.4754473440 -0.5036895129 1.9181773059
C 4.5684755357 -0.9914020558 1.9701309147
H 5.2410215096 -1.8397751703 1.7689589545
H 4.6902634857 -0.7231714926 3.0310381248
H 4.9217747912 -0.1430924194 1.3718360916
C 2.7359920742 -2.5058514673 2.6607654403
H 1.7289610055 -2.9022921302 2.4898534646
H 2.7851014601 -2.1528961064 3.7020175114
H 3.4338660678 -3.3515800427 2.5604373981
C 3.5377203092 -2.8973657259 -0.2306087151
H 4.2844278205 -3.3679056949 0.4140624863
C 3.3021365796 -3.4256927270 -1.4921014914
H 3.8722965410 -4.2852116684 -1.8503902558
C 2.2970514343 -2.8711841897 -2.2717734277
H 2.0681738177 -3.3188602939 -3.2411742354
C 1.5647774403 -1.7574967094 -1.8458462309
C 0.4186760472 -1.2866572425 -2.7326784463
H -0.2397619269 -0.6643273278 -2.1037406333
C -0.3939221752 -2.4736869850 -3.2699578158
H 0.1302928915 -2.9686095520 -4.1021660877
H -1.3677963754 -2.1335773747 -3.6511493639
H -0.5786588358 -3.2342160268 -2.4991845605
C 0.8910133243 -0.4425912434 -3.9197701192
H 1.3879088050 0.4804615900 -3.6048609299
H 0.0413937705 -0.1670209428 -4.5655696483
H 1.6024979699 -1.0142538310 -4.5373090062
Mn -1.4296778994 -2.0571075753 1.3874737554
O -3.6389238045 -0.2077666311 2.1797537644
O 0.6129991710 -3.9839029070 0.3470598172
O -0.0098151341 -1.4035333439 3.9320347476
O -2.6515784028 -2.3560311132 -1.3196553889
O -2.8925452427 -4.3893061104 2.4561100217
C -2.7877564234 -0.9035500060 1.8738425793
C -0.0812723338 -3.1716653173 0.7396183991
C -0.5303550859 -1.6788753077 2.9534075360
C -2.1570653930 -2.1617956881 -0.3101061095
C -2.3235650775 -3.4920164465 2.0365666860
C -1.9105900697 1.6978752317 0.2573893545
C -2.3639950579 1.0087402622 -0.6739917358
C -2.3292739344 4.1251321248 0.4659448571
C -4.5036860858 0.0477824036 -1.3774051866
C -3.2045047037 0.4780337498 -1.7088544579
C -2.0477881725 2.8992750708 1.0837384123
C -2.7722523865 0.3855019072 -3.0419244677
C -1.9519608331 2.8361885674 2.4783857480
C -2.4854596968 5.2754794782 1.2364777285
C -3.6154474684 -0.1431517817 -4.0151493409
C -2.1223444088 3.9849116490 3.2448311533
C -4.8935082443 -0.5871423577 -3.6765555613
C -5.3352881373 -0.4832135656 -2.3562809715
C -2.3794864234 5.2089334824 2.6257045533
H -2.5003005737 6.1115621808 3.2280017107
H -6.3391266118 -0.8186655650 -2.0871415085
H -5.5480778803 -1.0086688444 -4.4418150663
H -2.6919138699 6.2299260168 0.7473280925
H -2.0443709982 3.9261675605 4.3326655464
H -1.7726926308 0.7306223480 -3.3094672930
H -3.2670449207 -0.2122311501 -5.0482036267
H -1.7186214893 1.8812155273 2.9549520178
H -2.4193730918 4.1680672932 -0.6218533996
H -4.8462428221 0.1319306096 -0.3435807927
$end
$rem
JOBTYPE freq
METHOD wB97M-V
BASIS def2-SVP
MAX_SCF_CYCLES 1200
SCF_ALGORITHM gdm
MEM_TOTAL 240000
MEM_STATIC 10000
SYMMETRY false
SYM_IGNORE true
$end
@@@
$rem
JOBTYPE rpath
SCF_GUESS read
Method wB97M-V
BASIS def2-SVP
MAX_SCF_CYCLES 1200
GEOM_OPT_HESSIAN read
RPATH_MAX_CYCLES 100
RPATH_TOL_DISPLACEMENT 2000
MEM_TOTAL 240000
MEM_STATIC 10000
$end
$molecule
read
$end
If I remove RPATH_TOL_DISPLACEMENT the job can be run successfully, but It goes 3 points forward and 3 points backward. Would you help me with this problem?