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[求助]
Gaussian的oniom计算中固定MM区优化报错
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所进行的计算是固定MM区，只对QM区进行几何构型优化，MM区是用amber立场优化过的，现在为了节省机时，在接下来的优化中固定住MM区，但不知道为什么会出现这样的错误，请指教～～ 输入文件是： %chk=0.chk %mem=16GB %nproc=12 # opt oniom(cam-b3lyp/6-311+g(d,p):amber) geom=connectivity Title Card Required 0 1 1 1 1 1 N-N3-0.141400 -1 -52.27363600 40.48805300 22.80701600 L C-CT-0.096200 -1 -52.09407400 41.78122000 23.49292300 L C-C-0.616300 -1 -50.82731500 42.53639500 23.06929900 L O-O--0.572200 -1 -50.78030500 43.74798800 23.29408700 L C-CT--0.059700 -1 -52.19672800 41.66212700 25.01801000 L H-HC-0.030000 -1 -51.38680600 41.05351300 25.41318500 L H-HC-0.030000 -1 -53.15529500 41.22412700 25.28983200 L H-HC-0.030000 -1 -52.13627200 42.65455200 25.46490700 L H-HP-0.088900 -1 -52.92767500 42.40850700 23.17849300 L H-H-0.199700 -1 -53.18776600 40.10552900 23.02615600 L H-H-0.199700 -1 -51.57081900 39.82211000 23.10504900 L H-H-0.199700 -1 -52.22921400 40.59750800 21.80646300 L N-N--0.347900 -1 -49.84589400 41.90893900 22.39114600 L C-CT--0.263700 -1 -48.79908700 42.60105500 21.61078000 L C-C-0.734100 -1 -49.43181900 43.73931300 20.79779200 L O-O--0.589400 -1 -50.39136800 43.51561700 20.06688700 L C-CT--0.000700 -1 -48.04391500 41.59692600 20.71650700 L C-CT-0.039000 -1 -47.12551600 40.67180000 21.53646900 L C-CT-0.048600 -1 -46.26387800 39.73597300 20.68070100 L N-N2--0.529500 -1 -47.05859800 38.72735100 19.95305100 L C-CA-0.807600 -1 -46.67667600 37.50702800 19.62360600 L N-N2--0.862700 -1 -45.53813700 36.99392600 19.96412000 L N-N2--0.862700 -1 -47.45601100 36.74139400 18.91965200 L H-H1-0.156000 -1 -48.09063200 43.03647800 22.31510100 L H-HC-0.032700 -1 -47.42691500 42.15197300 20.00781600 L H-HC-0.032700 -1 -48.76329300 41.00094100 20.15253400 L H-HC-0.028500 -1 -47.71657000 40.06616100 22.21658100 L H-HC-0.028500 -1 -46.45474000 41.28746900 22.13659700 L H-H1-0.068700 -1 -45.56537300 39.23913900 21.35318400 L H-H1-0.068700 -1 -45.68229500 40.32414400 19.96929300 L H-H-0.345600 -1 -47.99612200 38.96183700 19.65409800 L H-H-0.447800 -1 -45.34955800 36.04625300 19.69306400 L H-H-0.447800 -1 -44.97569700 37.41071000 20.71650000 L H-H-0.447800 -1 -47.21381000 35.75750900 18.88802500 L H-H-0.447800 -1 -48.37536700 37.07027500 18.66427900 L H-H-0.274700 -1 -49.81127500 40.88870000 22.42319900 L N-N--0.415700 -1 -48.95969100 44.96892500 21.03332100 L C-CT--0.038900 -1 -49.79504300 46.19286600 21.09563700 L C-C-0.597300 -1 -50.73760500 46.47279900 19.91921400 L O-O--0.567900 -1 -51.76690900 47.11395300 20.12567200 L C-CT-0.365400 -1 -48.94340800 47.43505400 21.39954300 L O-OH--0.676100 -1 -49.77467300 48.50209600 21.79201700 L C-CT--0.243800 -1 -48.08137700 47.91115600 20.22901800 L H-H1-0.100700 -1 -50.45204700 46.05994400 21.95663600 L H-H1-0.004300 -1 -48.28236800 47.20152300 22.23505700 L H-HO-0.410200 -1 -50.54870400 48.49516300 21.21118800 L H-HC-0.064200 -1 -48.70472500 48.26011100 19.40505000 L H-HC-0.064200 -1 -47.45314100 48.73816800 20.55954800 L H-HC-0.064200 -1 -47.44135500 47.10095000 19.87999800 L H-H-0.271900 -1 -48.14379000 44.97059200 21.62197700 L N-N--0.347900 -1 -50.38506600 46.04505200 18.70562600 L C-CT--0.240000 -1 -51.25214300 45.94901900 17.52714700 L C-C-0.734100 -1 -50.83846700 44.71054000 16.72568700 L O-O--0.589400 -1 -49.67322700 44.32305000 16.74410000 L C-CT--0.009400 -1 -51.16382200 47.23795900 16.67336000 L C-CT-0.018700 -1 -52.25134400 48.28460500 16.97916400 L C-CT--0.047900 -1 -53.68149200 47.79273300 16.66245300 L C-CT--0.014300 -1 -54.46450500 48.69660600 15.69620500 L N-N3--0.385400 -1 -53.91185000 48.71642300 14.31969300 L H-H-0.340000 -1 -53.93714900 47.82097500 13.83112700 L H-H-0.340000 -1 -52.95126500 49.01377800 14.32546800 L H-H-0.340000 -1 -54.38736100 49.42644100 13.75749000 L H-HP-0.113500 -1 -55.50167100 48.35806400 15.65876900 L H-HP-0.113500 -1 -54.46305900 49.71489300 16.09801000 L H-HC-0.062100 -1 -53.66407200 46.78031900 16.26295800 L H-HC-0.062100 -1 -54.23281300 47.75201500 17.60286100 L H-HC-0.010300 -1 -52.19449600 48.56855100 18.02908000 L H-HC-0.010300 -1 -52.03780300 49.18326100 16.40040300 L H-HC-0.036200 -1 -50.18096300 47.69580800 16.80291000 L H-HC-0.036200 -1 -51.25464700 46.98502200 15.62055300 L H-H1-0.142600 -1 -52.27730100 45.78980700 17.86137700 L H-H-0.274700 -1 -49.53194400 45.50210900 18.65030900 L N-N--0.415700 -1 -51.79162500 44.12342400 16.00427700 L C-CT--0.003100 -1 -51.63154300 43.07842700 14.98129600 L C-C-0.597300 -1 -51.20429500 41.68006700 15.46863200 L O-O--0.567900 -1 -51.80598700 40.69603700 15.04984400 L C-CT--0.003600 -1 -50.71720100 43.54473900 13.83314200 L C-CT--0.064500 -1 -50.91770900 44.98072000 13.32730500 L C-C-0.695100 -1 -52.37661700 45.36491000 13.11943100 L O-O--0.608600 -1 -53.01871300 45.93575200 13.99431700 L N-N--0.940700 -1 -52.94554200 45.09135400 11.97332300 L H-H1-0.085000 -1 -52.62042700 42.93479900 14.54205800 L H-HC-0.017100 -1 -50.86734200 42.85988600 12.99895400 L H-HC-0.017100 -1 -49.68156800 43.46098600 14.15902100 L H-HC-0.035200 -1 -50.37851200 45.10724600 12.39178400 L H-HC-0.035200 -1 -50.46773000 45.67096300 14.03601900 L H-H-0.425100 -1 -53.61009100 45.83733700 11.79282500 L H-H-0.425100 -1 -52.35668000 44.81536700 11.20704800 L H-H-0.271900 -1 -52.69485700 44.56995500 16.02861900 L N-N--0.415700 -1 -50.13380900 41.54977900 16.25891900 L C-CT--0.038900 -1 -49.39077200 40.28411900 16.44124900 L C-C-0.597300 -1 -50.05314400 39.28977700 17.41949100 L O-O--0.567900 -1 -49.45365200 38.87491100 18.41499700 L C-CT-0.365400 -1 -47.92400200 40.56131800 16.83862700 L O-OH--0.676100 -1 -47.44565100 41.75548000 16.26813400 L C-CT--0.243800 -1 -46.97263400 39.46658000 16.35816200 L H-H1-0.100700 -1 -49.36548600 39.78796000 15.47103800 L H-H1-0.004300 -1 -47.84550800 40.66350100 17.92012900 L H-HO-0.410200 -1 -47.57918300 41.71527600 15.30144000 L H-HC-0.064200 -1 -46.92567900 39.45923800 15.26897200 L H-HC-0.064200 -1 -45.97191800 39.65670700 16.74816100 L H-HC-0.064200 -1 -47.30552500 38.49396700 16.71567100 L H-H-0.271900 -1 -49.66235600 42.40621300 16.54027200 L N-N--0.415700 -1 -51.26938700 38.84113900 17.10216100 L C-CT-0.033700 -1 -51.89068000 37.62707600 17.64409200 L C-C-0.597300 -1 -51.22046700 36.35771300 17.05392300 L O-O--0.567900 -1 -50.07163100 36.42094800 16.58796300 L C-CT--0.182500 -1 -53.39781600 37.70807700 17.34889200 L H-H1-0.082300 -1 -51.75741900 37.60767900 18.72585200 L H-HC-0.060300 -1 -53.92663800 36.87955400 17.82418500 L H-HC-0.060300 -1 -53.80811000 38.63654700 17.74820300 L H-HC-0.060300 -1 -53.58010200 37.67303500 16.27374300 L H-H-0.271900 -1 -51.70904100 39.26522600 16.29197900 L N-N--0.347900 -1 -51.92076500 35.21182300 17.04375800 L C-CT--0.263700 -1 -51.44742100 33.96612600 16.41526800 L C-C-0.734100 -1 -51.07639300 34.16638900 14.94659700 L O-O--0.589400 -1 -49.90457400 34.02439800 14.61322500 L C-CT--0.000700 -1 -52.46208200 32.83318600 16.61993400 L C-CT-0.039000 -1 -51.81503000 31.47409100 16.31730900 L C-CT-0.048600 -1 -52.85388300 30.37058700 16.45913500 L N-N2--0.529500 -1 -52.27763400 29.02197100 16.35917600 L 中间省略 H-H1-0.075400 -1 35.83213300 40.92469100 -4.45883000 L H-H1-0.098500 -1 35.01007200 43.80962200 -2.10724100 L H-HC-0.071800 -1 33.29215800 45.28672800 -3.55541400 L H-HC-0.071800 -1 33.06688600 43.53206100 -3.56538900 L O-O--0.588100 -1 41.77877500 49.45409700 -8.28346000 L C-C-0.567700 -1 40.96303100 48.56000400 -8.44546900 L N-NA--0.434000 -1 40.71494600 48.13022600 -9.71855400 L H-H-0.342000 -1 41.26759500 48.53131400 -10.45324100 L C-C-0.519400 -1 39.69820400 47.29431000 -10.08350300 L O-O--0.556300 -1 39.43935400 47.21097000 -11.27114300 L C-CM-0.002500 -1 38.95762400 46.68326500 -8.98110200 L C-CT--0.226900 -1 37.84414100 45.68669000 -9.25656200 L H-HC-0.077000 -1 37.37805100 45.34251700 -8.33171100 L H-HC-0.077000 -1 38.25064200 44.82504000 -9.78242100 L H-HC-0.077000 -1 37.08794700 46.14228400 -9.88983500 L C-CM--0.220900 -1 39.22461800 47.04666200 -7.69980800 L H-H4-0.260700 -1 38.67611800 46.58414200 -6.88959800 L N-N*--0.023900 -1 40.19453100 47.99225000 -7.41996800 L C-CT-0.068000 -1 40.41302200 48.50400700 -6.03869500 L C-CT--0.085400 -1 39.59290600 49.77815700 -5.78763700 L H-HC-0.071800 -1 40.09920300 50.41895200 -5.06422100 L H-HC-0.071800 -1 39.37936300 50.33563600 -6.69975300 L C-CT-0.071300 -1 38.33893000 49.18424600 -5.17356200 L O-OH--0.654900 -1 37.58403700 50.10037300 -4.42540900 L H-HO-0.439600 -1 36.99424200 49.54416500 -3.88708200 L H-H1-0.098500 -1 37.73163800 48.71458100 -5.94395800 L C-CT-0.162900 -1 38.93877600 48.10549000 -4.28451400 L O-OS--0.369100 -1 39.98001000 47.55470500 -5.06678000 L H-H1-0.117600 -1 39.35965200 48.55953500 -3.38829400 L C-CT--0.006900 -1 37.92172900 47.03436000 -3.89218000 L H-H1-0.075400 -1 38.40951500 46.30635600 -3.25106900 L H-H1-0.075400 -1 37.58745900 46.50992900 -4.78795100 L O-OS--0.495400 -1 36.78638600 47.56160700 -3.21797800 L P-P-1.165900 -1 35.79337700 46.56887100 -2.40718500 L O-O2--0.776100 -1 34.43208600 47.13557300 -2.50575900 L O-O2--0.776100 -1 36.39449500 46.24663000 -1.11446600 L H-H2-0.180400 -1 41.48030600 48.70178600 -5.91879300 L 输出文件报错信息是： 25081 1 0.000000000 0.000000000 0.000000000 25082 8 0.000000000 0.000000000 0.000000000 25083 15 0.000000000 0.000000000 0.000000000 25084 8 0.000000000 0.000000000 0.000000000 25085 8 0.000000000 0.000000000 0.000000000 25086 1 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.087721664 RMS 0.001364559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080588063 RMS 0.017641769 Search for a local minimum. Step number 1 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) NRF ne Abs NRFX Error termination via Lnk1e in /vol-th/home/jgao/local/g09/g09/l103.exe at Fri Jul 20 11:26:04 2012. Job cpu time: 0 days 3 hours 31 minutes 14.3 seconds. File lengths (MBytes): RWF= 1149 Int= 0 D2E= 0 Chk= 738 Scr= 1 另外：之前用oniom计算过别的蛋白质，在固定住MM区优化QM区时，并没有出现过这样的错误。 |
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