| 5 | 1/1 | 返回列表 |
| 查看: 1971 | 回復(fù): 3 | ||
| 當(dāng)前只顯示滿足指定條件的回帖,點(diǎn)擊這里查看本話題的所有回帖 | ||
[求助]
每次計(jì)算都在這個(gè)位置自己停止計(jì)算,也不出錯(cuò) 已有2人參與
|
||
|
輸入文件:%chk=ts.chk %mem=5500mb %nprocs=12 # b3lyp/genecp opt=(calcfc,ts,noeigen,maxcycle=200) freq=noraman opt 0 2 C 0.00000000 0.00000000 0.00000000 C 1.55403946 0.00000000 0.00000000 C 2.01179457 1.49709871 0.00000000 C 2.28378958 0.56643975 -1.22718965 C 0.73554071 2.24938769 -0.15632848 C -0.35318722 1.47291420 -0.23526170 C -0.71160089 -1.04938450 -0.90871230 C -2.22377893 -1.08299278 -0.59573130 C -0.48265368 -0.86620899 -2.42114356 C 2.20569042 -1.05543925 0.87129850 C 3.64210763 0.11885955 -1.60148147 C 4.04658396 -0.08707375 -2.86605081 C 3.09849196 1.99887787 0.86390333 C 3.00478471 3.07022617 1.66702123 O 0.37662701 3.99255407 -0.73056809 C -0.62353534 4.71664630 -0.80490658 C -0.67816460 6.12185160 -0.25214472 O -1.88182826 4.20924284 -1.23298076 H -0.30270425 -0.26499257 1.02950953 H 1.66381406 0.81754328 -2.08111192 H -1.36797303 1.82052934 -0.38224164 H -0.29863324 -2.03165397 -0.62649032 H -2.71528592 -1.89695533 -1.14209724 H -2.40752372 -1.23514032 0.47487402 H -2.71046076 -0.14498934 -0.89031013 H -1.07893184 -1.59550998 -2.98356493 H 0.56567064 -1.01185887 -2.69647241 H -0.78665615 0.13632146 -2.74734840 H 1.83155710 -0.98511149 1.89997871 H 1.97268356 -2.06191524 0.49836238 H 3.29470838 -0.96859036 0.91146251 H 4.35463675 -0.06303254 -0.79909466 H 5.05178007 -0.42592967 -3.09669420 H 3.38054237 0.06216408 -3.71218545 H 4.02679213 1.43037900 0.85331405 H 3.83198858 3.36906125 2.30398364 H 2.10413926 3.67394664 1.70577387 H -1.21985934 6.09958703 0.70478947 H -1.22759091 6.78733862 -0.92156050 H 0.33346424 6.49460082 -0.07787771 Au 2.13663192 5.77001442 -0.95569932 H 4.62339595 3.39259392 -7.60692283 C 3.93407573 2.70822859 -7.09992398 C 2.86997686 3.48674503 -6.29016301 H 4.52583238 2.05728991 -6.44500941 H 3.45519751 2.07731079 -7.85846973 C 3.51924481 4.43954113 -5.28942018 C 1.87588345 2.51413678 -5.61929906 H 2.30228105 4.10505379 -7.00087100 C 4.29276107 3.98084449 -4.21863558 C 3.41369411 5.81847831 -5.44699108 H 1.40651626 1.86529888 -6.36862910 H 1.08796280 3.05748088 -5.08933259 H 2.38404680 1.87289677 -4.88979551 C 4.96679452 4.84599779 -3.34077886 H 4.40951189 2.91166457 -4.06695284 C 4.03032930 6.74806310 -4.58556400 H 2.84278445 6.20127598 -6.28970720 C 5.90768544 4.10997285 -2.36045833 C 4.81502541 6.26293363 -3.49898719 C 3.73218611 8.20884671 -5.00883529 H 5.52700674 3.07989178 -2.34755447 C 7.35445322 4.01899636 -2.91172621 C 5.91238404 4.55858627 -0.88971147 C 5.66101828 7.20291240 -2.66280709 C 4.66050868 9.35403918 -4.56193851 C 2.24736769 8.54622274 -4.70173686 H 3.81582903 8.19196757 -6.10637058 H 7.94210882 3.32121192 -2.30180640 H 7.36113321 3.65625812 -3.94580841 H 7.85714149 4.99047184 -2.88388324 H 6.44706654 3.81212243 -0.28848152 H 4.89233335 4.62835844 -0.50078859 H 6.41537718 5.51714183 -0.74702581 C 6.95711556 7.44284990 -3.17252370 C 5.30099947 7.85602887 -1.45199563 H 4.34335352 10.27420561 -5.06855112 H 5.70160995 9.16470558 -4.83632082 H 4.63115384 9.54234702 -3.48642786 H 1.57116995 7.88923661 -5.25792685 H 2.02035903 8.41129223 -3.64064606 H 2.02078626 9.58275027 -4.98111952 C 7.87656045 8.27759179 -2.53695002 H 7.23163427 6.95765389 -4.10295388 C 6.23860048 8.70169288 -0.82342089 P 3.61220988 7.69052917 -0.57867833 C 7.51410244 8.91549274 -1.34923533 H 8.86107026 8.42926091 -2.96765903 H 5.97277768 9.20638993 0.09751327 C 4.00768625 7.80905727 1.31524111 C 2.72532942 9.36378351 -1.02690092 H 8.20907086 9.57267454 -0.83656906 C 4.97908019 6.70233255 1.77635492 C 2.69511222 7.76720028 2.13233473 H 4.48515363 8.78326018 1.48160797 C 3.30563161 10.62651773 -0.33407612 C 1.19300414 9.30018174 -0.86101267 H 2.93717584 9.43833912 -2.09785436 C 5.26679963 6.81943455 3.28882212 H 4.53245099 5.72123033 1.56995552 H 5.91772222 6.75094252 1.21402596 C 2.97665863 7.85311287 3.64937072 H 2.03334278 8.59048072 1.84033685 H 2.15726577 6.83649728 1.90535911 C 2.30250002 11.81581568 -0.38731115 H 3.54332936 10.43214533 0.71826500 H 4.24579324 10.90647608 -0.82494555 C 0.52943103 10.47646079 -1.63095395 H 0.93258719 9.35663808 0.20259965 H 0.80135651 8.34295308 -1.22112163 C 3.96791445 6.76975986 4.11411392 H 5.94635134 6.01373388 3.59549695 H 5.79124297 7.76664842 3.48927970 H 2.03016640 7.76538449 4.19781850 H 3.38718106 8.84689306 3.88678409 C 1.41261954 11.75473999 -1.64062964 H 1.66008431 11.79444686 0.50417318 H 2.85702814 12.76144606 -0.34744904 H -0.44250307 10.69636063 -1.17157779 H 0.32312587 10.16758953 -2.66322402 H 3.50328233 5.77924496 4.00008870 H 4.18982073 6.89303751 5.18204287 H 0.77834804 12.64752313 -1.70050402 H 2.04999258 11.76935419 -2.53634372 C H O P 0 6-31G **** Au 0 Lanl2dz **** Au 0 Lanl2dz 輸出文件:1644 Defaulting to unpruned grid for atomic number 79. 1645 Defaulting to unpruned grid for atomic number 79. 1646 Defaulting to unpruned grid for atomic number 79. 1647 Defaulting to unpruned grid for atomic number 79. 1648 Defaulting to unpruned grid for atomic number 79. 1649 Defaulting to unpruned grid for atomic number 79. 1650 Defaulting to unpruned grid for atomic number 79. 1651 Defaulting to unpruned grid for atomic number 79. 1652 Defaulting to unpruned grid for atomic number 79. 1653 Defaulting to unpruned grid for atomic number 79. 1654 Defaulting to unpruned grid for atomic number 79. 1655 Defaulting to unpruned grid for atomic number 79. 1656 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1657 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1658 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1659 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1660 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1661 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1662 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1663 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1664 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1665 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1666 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1667 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1668 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1669 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1670 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1671 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1672 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1673 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1674 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1675 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1676 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1677 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1678 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1679 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1680 There are 375 degrees of freedom in the 1st order CPHF. 1681 372 vectors were produced by pass 0. 1682 AX will form 124 AO Fock derivatives at one time. 1683 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1684 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1685 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1686 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1687 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1688 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1689 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1690 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1691 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1692 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1693 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1694 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1695 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1696 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1697 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1698 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1699 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1700 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1701 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1702 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1703 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1704 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1705 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1706 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1707 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1708 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1709 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1710 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1711 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1712 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1713 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1714 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1715 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1716 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1717 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1718 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1719 372 vectors were produced by pass 1. 1720 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1721 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1722 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1723 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1724 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1725 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1726 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1727 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1728 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1729 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1730 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1731 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1732 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1733 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1734 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1735 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1736 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1737 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1738 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1739 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1740 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1741 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1742 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1743 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1744 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1745 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1746 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1747 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1748 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1749 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1750 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1751 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1752 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1753 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1754 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1755 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1756 372 vectors were produced by pass 2. 計(jì)算了一晚上只有一個(gè)E(SCF Done),這該怎么處理啊,求指點(diǎn)啊 |
木蟲 (著名寫手)
木蟲 (著名寫手)
瞌睡木蟲

| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 265求調(diào)劑 +5 | 梁梁校校 2026-03-19 | 5/250 |
|
|---|---|---|---|---|
|
[考研] 求調(diào)劑 +3 | 暗涌afhb 2026-03-16 | 3/150 |
|
|
[論文投稿]
申請回稿延期一個(gè)月,編輯同意了。但系統(tǒng)上的時(shí)間沒變,給編輯又寫郵件了,沒回復(fù)
10+3
|
wangf9518 2026-03-17 | 4/200 |
|
|
[考研] 0703化學(xué)調(diào)劑 +4 | 18889395102 2026-03-18 | 4/200 |
|
|
[考研] 一志愿福大288有機(jī)化學(xué),求調(diào)劑 +3 | 小木蟲200408204 2026-03-18 | 3/150 |
|
|
[考研] 材料080500調(diào)劑求收留 +4 | 一顆meteor 2026-03-13 | 4/200 |
|
|
[考研] 本科鄭州大學(xué)物理學(xué)院,一志愿華科070200學(xué)碩,346求調(diào)劑 +4 | 我不是一根蔥 2026-03-18 | 4/200 |
|
|
[考研] 304求調(diào)劑 +6 | 司空. 2026-03-18 | 6/300 |
|
|
[考研] 材料工程專碩調(diào)劑 +5 | 204818@lcx 2026-03-17 | 6/300 |
|
|
[考研] 26調(diào)劑/材料/英一數(shù)二/總分289/已過A區(qū)線 +7 | 步川酷紫123 2026-03-13 | 7/350 |
|
|
[考研] 280求調(diào)劑 +6 | 咕嚕曉曉 2026-03-18 | 7/350 |
|
|
[考研] 278求調(diào)劑 +5 | 煙火先于春 2026-03-17 | 5/250 |
|
|
[考研] 332求調(diào)劑 +6 | Zz版 2026-03-13 | 6/300 |
|
|
[考研] 一志愿南京大學(xué),080500材料科學(xué)與工程,調(diào)劑 +4 | Jy? 2026-03-16 | 4/200 |
|
|
[考研] 333求調(diào)劑 +3 | 文思客 2026-03-16 | 7/350 |
|
|
[考研] 0703化學(xué)調(diào)劑 290分有科研經(jīng)歷,論文在投 +7 | 膩膩gk 2026-03-14 | 7/350 |
|
|
[考研] 085601材料工程315分求調(diào)劑 +3 | yang_0104 2026-03-15 | 3/150 |
|
|
[考研] 288求調(diào)劑 +4 | 奇點(diǎn)0314 2026-03-14 | 4/200 |
|
|
[考研] 080500,材料學(xué)碩302分求調(diào)劑學(xué)校 +4 | 初識可樂 2026-03-14 | 5/250 |
|
|
[考研] 289求調(diào)劑 +4 | 這么名字咋樣 2026-03-14 | 6/300 |
|