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[求助]
gaussian 09 含Yb化合物优化出错 WANTED AN INTEGER AS INPUT
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输入文件如下 坐标是从gaussian view 中取的 %nproc=8 %mem=10GB # b3lyp/genECP opt test no title 0 2 C 0.870994 -0.575791 2.387037 C 3.934681 0.213797 0.251696 C 0.840941 2.439941 0.047495 C 4.436810 1.471857 -0.434436 C -0.332131 2.690387 0.978600 C 1.394986 -1.637308 3.353061 C 1.343026 3.652379 -0.751570 C -0.314009 0.246343 2.880745 C 4.469247 -0.760453 1.295363 C -4.493222 0.508157 0.721130 C -4.516065 1.989775 0.767161 C -5.672588 -0.419507 0.731717 H 1.630486 0.067479 2.289968 H 3.718578 0.812127 1.023216 H 1.607722 2.199282 0.642578 H 5.004432 1.994877 0.201289 H 3.657596 2.029463 -0.720960 H 4.979345 1.221041 -1.236112 H -0.101695 3.426048 1.615426 H -0.534500 1.856601 1.492322 H -1.133935 2.953733 0.442015 H 1.646279 -1.205374 4.219206 H 2.198665 -2.081360 2.957052 H 0.683346 -2.320702 3.516017 H 1.588511 4.389055 -0.121498 H 0.621323 3.968117 -1.367687 H 2.146382 3.390268 -1.286382 H -0.079383 0.681557 3.749958 H -1.104441 -0.352238 3.010983 H -0.536651 0.949766 2.205702 H 5.037818 -0.266229 1.952966 H 5.017506 -1.464824 0.844605 H 3.703537 -1.189984 1.774123 H -4.400983 0.541560 1.716373 H -5.090380 2.337897 0.026308 H -3.585962 2.341433 0.660593 H -4.887236 2.290825 1.645544 H -6.418040 -0.005884 1.254412 H -5.411122 -1.287165 1.154646 H -5.975798 -0.584657 -0.206824 O 0.513830 -1.178477 1.160653 O 3.136636 -0.508245 -0.662879 O 0.493956 1.399029 -0.841723 O -3.435406 -0.047307 -0.004287 O -1.157215 -1.243522 -1.566619 Na -1.793153 -1.411966 0.794296 Na -3.588766 -1.443405 -1.799863 Na -1.812421 1.079599 -1.141359 Yb 0.956655 -0.763550 -0.969840 C H O Na 0 6-31G* **** Yb 0 Yb 0 S 10 1.00 3904.9209000 0.0018267 581.4207000 0.0078226 60.2058010 -0.0718147 35.4151770 0.6111663 20.8324570 -1.1560736 5.0623380 0.9634173 2.5668820 0.4212674 0.9305220 0.0210475 0.3950970 -0.0025999 0.0639760 0.0016015 S 10 1.00 3904.9209000 0.0011896 581.4207000 0.0050206 60.2058010 -0.0243774 35.4151770 0.2670157 20.8324570 -0.5573827 5.0623380 0.6884317 2.5668820 0.4423966 0.9305220 -0.7497303 0.3950970 -0.6211232 0.0639760 -0.0387583 S 10 1.00 3904.9209000 0.0002980 581.4207000 0.0012603 60.2058010 -0.0057303 35.4151770 0.0642205 20.8324570 -0.1353270 5.0623380 0.1767051 2.5668820 0.1166437 0.9305220 -0.2262156 0.3950970 -0.3892739 0.0639760 0.5621010 S 1 1.00 0.0213480 1.0000000 S 1 1.00 0.0376330 1.0000000 P 7 1.00 2181.7019000 0.0008167 518.8123000 0.0061056 165.8531600 0.0215928 54.6092410 0.0512497 14.0623580 -0.2651420 8.3744620 0.5179153 3.7346160 0.6290642 P 7 1.00 2181.7019000 -0.0004861 518.8123000 -0.0033905 165.8531600 -0.0132652 54.6092410 -0.0263858 14.0623580 0.1128065 8.3744620 -0.3134685 3.7346160 -0.3107733 P 1 1.00 0.2500910 1.0000000 P 1 1.00 0.6449070 1.0000000 P 1 1.00 1.4920890 1.0000000 D 5 1.00 411.8827200 0.0026090 125.0636600 0.0203004 48.1732400 0.0751750 20.3183860 0.1505321 8.2583120 0.3355484 D 1 1.00 0.8036420 1.0000000 D 1 1.00 1.8859960 1.0000000 D 1 1.00 3.9927740 1.0000000 F 6 1.00 177.1395600 -0.0033253 62.9667650 -0.0329596 28.0155460 -0.1369792 12.9925490 -0.2673437 5.9129910 -0.3509445 2.5840960 -0.3312719 F 1 1.00 0.3590210 1.0000000 F 1 1.00 1.0387640 1.0000000 **** YB 0 YB-ECP 5 28 h-ul potential 1 2 1.000000000 0.000000000 s-ul potential 1 2 32.424484000 891.013777000 p-ul potential 1 2 18.656232000 264.036953000 d-ul potential 1 2 10.490222000 73.923919000 f-ul potential 1 2 20.774183000 -39.592173000 g-ul potential 1 2 28.431028000 -34.638638000 报错信息 Rotational constants (GHZ): 0.3009999 0.1352849 0.1324731 General basis read from cards: (5D, 7F) Warning: center 49 has no basis functions! ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== WANTED AN INTEGER AS INPUT. FOUND AN END-OF-LINE FOR INPUT. Error termination via Lnk1e in /opt/Gaussian/g09/l301.exe at Tue Jul 3 04:58:00 2012. Job cpu time: 0 days 0 hours 0 minutes 1.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
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正确的是这样的，注意一些空格等格式，我不知道贴上去会变不，我这里是正常运算了. 你YB的价基组多出了一行Yb 0, 并且这里不要空格，要紧跟在****之后, 输入和结果如下: 输入： %nproc=8 %mem=10GB # b3lyp/genecp opt test no title 0 2 C 0.870994 -0.575791 2.387037 C 3.934681 0.213797 0.251696 C 0.840941 2.439941 0.047495 C 4.436810 1.471857 -0.434436 C -0.332131 2.690387 0.978600 C 1.394986 -1.637308 3.353061 C 1.343026 3.652379 -0.751570 C -0.314009 0.246343 2.880745 C 4.469247 -0.760453 1.295363 C -4.493222 0.508157 0.721130 C -4.516065 1.989775 0.767161 C -5.672588 -0.419507 0.731717 H 1.630486 0.067479 2.289968 H 3.718578 0.812127 1.023216 H 1.607722 2.199282 0.642578 H 5.004432 1.994877 0.201289 H 3.657596 2.029463 -0.720960 H 4.979345 1.221041 -1.236112 H -0.101695 3.426048 1.615426 H -0.534500 1.856601 1.492322 H -1.133935 2.953733 0.442015 H 1.646279 -1.205374 4.219206 H 2.198665 -2.081360 2.957052 H 0.683346 -2.320702 3.516017 H 1.588511 4.389055 -0.121498 H 0.621323 3.968117 -1.367687 H 2.146382 3.390268 -1.286382 H -0.079383 0.681557 3.749958 H -1.104441 -0.352238 3.010983 H -0.536651 0.949766 2.205702 H 5.037818 -0.266229 1.952966 H 5.017506 -1.464824 0.844605 H 3.703537 -1.189984 1.774123 H -4.400983 0.541560 1.716373 H -5.090380 2.337897 0.026308 H -3.585962 2.341433 0.660593 H -4.887236 2.290825 1.645544 H -6.418040 -0.005884 1.254412 H -5.411122 -1.287165 1.154646 H -5.975798 -0.584657 -0.206824 O 0.513830 -1.178477 1.160653 O 3.136636 -0.508245 -0.662879 O 0.493956 1.399029 -0.841723 O -3.435406 -0.047307 -0.004287 O -1.157215 -1.243522 -1.566619 Na -1.793153 -1.411966 0.794296 Na -3.588766 -1.443405 -1.799863 Na -1.812421 1.079599 -1.141359 Yb 0.956655 -0.763550 -0.969840 C H O Na 0 6-31G* **** Yb 0 S 10 1.00 3904.9209000 0.0018267 581.4207000 0.0078226 60.2058010 -0.0718147 35.4151770 0.6111663 20.8324570 -1.1560736 5.0623380 0.9634173 2.5668820 0.4212674 0.9305220 0.0210475 0.3950970 -0.0025999 0.0639760 0.0016015 S 10 1.00 3904.9209000 0.0011896 581.4207000 0.0050206 60.2058010 -0.0243774 35.4151770 0.2670157 20.8324570 -0.5573827 5.0623380 0.6884317 2.5668820 0.4423966 0.9305220 -0.7497303 0.3950970 -0.6211232 0.0639760 -0.0387583 S 10 1.00 3904.9209000 0.0002980 581.4207000 0.0012603 60.2058010 -0.0057303 35.4151770 0.0642205 20.8324570 -0.1353270 5.0623380 0.1767051 2.5668820 0.1166437 0.9305220 -0.2262156 0.3950970 -0.3892739 0.0639760 0.5621010 S 1 1.00 0.0213480 1.0000000 S 1 1.00 0.0376330 1.0000000 P 7 1.00 2181.7019000 0.0008167 518.8123000 0.0061056 165.8531600 0.0215928 54.6092410 0.0512497 14.0623580 -0.2651420 8.3744620 0.5179153 3.7346160 0.6290642 P 7 1.00 2181.7019000 -0.0004861 518.8123000 -0.0033905 165.8531600 -0.0132652 54.6092410 -0.0263858 14.0623580 0.1128065 8.3744620 -0.3134685 3.7346160 -0.3107733 P 1 1.00 0.2500910 1.0000000 P 1 1.00 0.6449070 1.0000000 P 1 1.00 1.4920890 1.0000000 D 5 1.00 411.8827200 0.0026090 125.0636600 0.0203004 48.1732400 0.0751750 20.3183860 0.1505321 8.2583120 0.3355484 D 1 1.00 0.8036420 1.0000000 D 1 1.00 1.8859960 1.0000000 D 1 1.00 3.9927740 1.0000000 F 6 1.00 177.1395600 -0.0033253 62.9667650 -0.0329596 28.0155460 -0.1369792 12.9925490 -0.2673437 5.9129910 -0.3509445 2.5840960 -0.3312719 F 1 1.00 0.3590210 1.0000000 F 1 1.00 1.0387640 1.0000000 **** YB 0 YB-ECP 5 28 h-ul potential 1 2 1.000000000 0.000000000 s-ul potential 1 2 32.424484000 891.013777000 p-ul potential 1 2 18.656232000 264.036953000 d-ul potential 1 2 10.490222000 73.923919000 f-ul potential 1 2 20.774183000 -39.592173000 g-ul potential 1 2 28.431028000 -34.638638000 初步结果： --------------------------------------------------------------------- Rotational constants (GHZ): 0.3009999 0.1352849 0.1324731 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 11 No pseudopotential on this center. 47 11 No pseudopotential on this center. 48 11 No pseudopotential on this center. 49 70 42 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 32.4244840 891.01377700 0.00000000 P - H 2 18.6562320 264.03695300 0.00000000 D - H 2 10.4902220 73.92391900 0.00000000 F - H 2 20.7741830 -39.59217300 0.00000000 G - H 2 28.4310280 -34.63863800 0.00000000 ====================================================================================================== There are 409 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 409 basis functions, 943 primitive gaussians, 442 cartesian basis functions 108 alpha electrons 107 beta electrons nuclear repulsion energy 3004.6117928200 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 83656 LenC2= 11080 LenP2D= 43873. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 409 RedAO= T NBF= 409 NBsUse= 409 1.00D-06 NBFU= 409 Defaulting to unpruned grid for atomic number 70. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.13D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 70. Defaulting to unpruned grid for atomic number 70. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. |
3楼2012-07-09 14:56:12
