| 查看: 2863 | 回复: 16 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
【求助】请高手指点出错原因
|
|||
|
这是输入文件： %chk=3.chk %nproc=4 %mem=1000Mb #p b3lyp/6-31g opt freq 3 1 1 C 0 8.60295087 -0.23472694 5.39226585 C 0 9.55869018 -0.39516667 4.35909047 C 0 9.41111159 -1.41080265 3.43649040 C 0 8.29476138 -2.30018813 3.46731308 C 0 7.35000928 -2.13600603 4.53590740 C 0 7.52845103 -1.09729380 5.48914963 C 0 8.08036585 -3.30480178 2.48113794 C 0 6.97914792 -4.13063183 2.57208143 C 0 6.04835120 -4.00562467 3.63359048 C 0 6.22712443 -3.02715835 4.59678517 O 0 10.37007926 -1.54451949 2.39946897 O 0 5.39228547 -2.82005377 5.68263179 C 0 4.14463062 -3.58000120 5.83159014 C 0 3.01548753 -3.01909268 4.96716879 C 0 1.69188636 -3.77813054 5.18292928 C 0 0.53539650 -3.22038665 4.33308935 C 0 -0.78778468 -3.98138915 4.53234148 C 0 -1.94291214 -3.43101292 3.67658544 C 0 -3.26595387 -4.19444200 3.87147814 C 0 -4.41325736 -3.64130467 3.01136599 C 0 11.37981690 -2.58576887 2.58542570 C 0 12.53618858 -2.06871282 3.45007805 N -1 15.93184242 -3.51753037 4.84473022 C 0 16.61826069 -3.98932598 3.57140632 C 0 16.93894837 -2.74867115 5.69155646 C 0 15.44169979 -4.72077004 5.63583391 C 0 13.63112546 -3.14097926 3.65885647 C 0 14.75608284 -2.55841614 4.51432042 H 0 8.72152347 0.57176220 6.10808557 H 0 10.39748662 0.28615054 4.26709119 H 0 6.79511782 -0.99067711 6.27787712 H 0 8.76312198 -3.38013833 1.64377094 H 0 6.80452903 -4.88670245 1.81319806 H 0 5.19599771 -4.67198808 3.66501642 H 0 3.91105080 -3.47424634 6.89359727 H 0 4.33196127 -4.64174533 5.62691983 H 0 3.29773912 -3.06269722 3.90710998 H 0 2.88370348 -1.95815638 5.21545371 H 0 1.41221260 -3.73353298 6.24645508 H 0 1.83397661 -4.84381205 4.94554558 H 0 0.81735729 -3.25289327 3.26966420 H 0 0.38516187 -2.15853624 4.57957022 H 0 -1.07311600 -3.94152863 5.59482791 H 0 -0.63477493 -5.04549232 4.29466185 H 0 -1.65785687 -3.46602553 2.61366689 H 0 -2.09984343 -2.36831128 3.91749036 H 0 -3.55135949 -4.15618334 4.93320589 H 0 -3.10789939 -5.25698271 3.63431333 H 0 -5.34095258 -4.20157045 3.17447345 H 0 -4.16994440 -3.70081557 1.94303607 H 0 -4.61222954 -2.58865027 3.24874341 H 0 11.72369034 -2.83252801 1.57682651 H 0 10.92353810 -3.47834192 3.03305275 H 0 12.13311566 -1.75240905 4.42079291 H 0 12.95945482 -1.17952341 2.96616390 H 0 15.92354027 -4.59043304 2.98718368 H 0 17.48665205 -4.58995647 3.84532396 H 0 16.93446908 -3.11738625 2.99728075 H 0 16.44612401 -2.40660655 6.60232572 H 0 17.30189442 -1.89376559 5.11966331 H 0 17.76928466 -3.41005103 5.94230481 H 0 14.93539974 -4.36832684 6.53536518 H 0 16.30254362 -5.33278751 5.90822889 H 0 14.75520775 -5.30139665 5.02236629 H 0 14.00878785 -3.46073134 2.67977678 H 0 13.18140955 -4.01640398 4.14364093 H 0 15.21649319 -1.70064203 4.01476346 H 0 14.37219011 -2.22816634 5.48437517 N 0 17.23395811 -1.63167392 11.87872826 C 0 16.03009414 -0.85095812 11.64013141 C 0 16.57507700 0.45398686 10.93646526 N 0 18.01091668 0.22947011 10.87761751 C 0 18.39706324 -0.98189884 11.45730974 N 0 15.07700188 -1.37974087 10.67687649 C 0 14.95579514 -0.58081046 9.53646658 N 0 15.85565663 0.47991802 9.67232603 O 0 19.55881767 -1.35737916 11.66089112 O 0 14.12668398 -0.72399185 8.62875169 N 0 19.12780652 1.58275000 9.14421028 C 0 18.21314445 2.44047975 8.40777347 C 0 18.99273920 2.74154603 7.06778838 N 0 20.23025955 1.99225255 7.22356764 C 0 20.32221735 1.34494387 8.45860542 N 0 16.96874770 1.84431286 7.94501159 C 0 16.87344481 1.79747085 6.55144870 N 0 18.07247112 2.29511516 6.03400463 O 0 21.31735159 0.75984921 8.90519365 O 0 15.87341337 1.47436546 5.89751273 N 0 21.33188997 1.50690674 5.07099571 C 0 20.61666848 2.04307533 3.92359815 C 0 21.15166500 1.17137473 2.71899947 N 0 22.08747014 0.25690585 3.35583106 C 0 22.21729783 0.48106140 4.72924500 N 0 19.17831519 1.82956607 3.87955330 C 0 18.78217444 1.00796915 2.82114705 N 0 19.94021954 0.59622516 2.15655767 O 0 23.03679724 -0.05870018 5.48373673 O 0 17.61731686 0.77188050 2.47496929 N 0 22.51821457 -1.77833038 2.03134590 C 0 21.77047085 -1.81048539 0.78305539 C 0 21.73809472 -3.34633609 0.41747997 N 0 22.50016552 -3.96474871 1.49028005 C 0 22.97985277 -3.03870246 2.42076140 N 0 20.36387716 -1.44772009 0.84262712 C 0 19.51297521 -2.52085841 0.56431818 N 0 20.31514100 -3.64571165 0.35431290 O 0 23.75688559 -3.27634657 3.35442169 O 0 18.28461435 -2.46216517 0.42353365 N 0 22.02469971 -6.36912649 1.76669731 C 0 21.02304181 -6.85794351 0.83228447 C 0 20.47516061 -8.16262087 1.53446210 N 0 21.24495677 -8.22947294 2.76661155 C 0 22.17281783 -7.19168513 2.88642092 N 0 19.82974581 -6.04518489 0.65393221 C 0 18.66891638 -6.67581457 1.11051857 N 0 19.04849891 -7.90506455 1.65681886 O 0 23.03955213 -7.08353193 3.76352356 O 0 17.50936009 -6.27040147 0.95900649 N 0 20.14556284 -9.58123921 4.51232259 C 0 18.88009948 -10.15541115 4.08451575 C 0 18.13921067 -10.46373462 5.44456761 N 0 19.07627431 -9.98948609 6.45216272 C 0 20.26865564 -9.51045003 5.90271954 N 0 17.95190104 -9.27588232 3.38925123 C 0 16.76468203 -9.06952365 4.09704832 N 0 16.88281346 -9.74358638 5.31554287 O 0 21.28414741 -9.18452773 6.53085639 O 0 15.75538657 -8.48815092 3.67820850 N 0 17.99576231 -9.50903670 8.61645795 C 0 16.56459515 -9.77093520 8.61677709 C 0 16.03379442 -8.89712917 9.82170155 N 0 17.23940244 -8.26697376 10.33697961 C 0 18.39231393 -8.65397733 9.64841232 N 0 15.79966140 -9.27838093 7.48213534 C 0 14.88797842 -8.27917821 7.83238825 N 0 15.04637769 -8.02985930 9.19803203 O 0 19.55742253 -8.37274231 9.95761648 O 0 14.02968062 -7.78050206 7.09270813 C 0 18.98838453 1.25014237 10.54950506 C 0 21.39379591 2.14827318 6.37093756 C 0 23.04109490 -0.56910289 2.63925196 C 0 22.99121410 -5.32980640 1.46584459 C 0 21.29142580 -9.38348875 3.64460806 C 0 18.96976758 -10.28238199 7.86927072 C 0 15.80458515 1.62509432 8.78290942 C 0 18.20911397 2.61097470 4.62460415 C 0 19.86942498 -0.08425221 0.87712558 C 0 19.75960886 -4.86924623 -0.19311829 C 0 18.06036334 -8.91457912 1.98822182 C 0 15.73790720 -9.92941993 6.18696471 C 0 17.61101089 -5.13809335 11.94774196 N 0 16.79017713 -6.22989621 11.65248556 C 0 15.37281520 -5.91075947 11.73375422 C 0 15.36528049 -4.37010733 12.08028577 N 0 16.77820019 -4.03802988 12.17045332 N 0 14.60454627 -5.98342952 10.50118148 C 0 14.13452471 -4.73679451 10.07914888 N 0 14.61265070 -3.78299417 10.98175287 O 0 13.35313465 -4.52933121 9.14185788 O 0 18.84024368 -5.16494386 12.09026700 C 0 17.32344270 -7.57860523 11.61138728 C 0 14.09337854 -7.21342570 9.92623709 C 0 17.29640938 -2.80418697 12.73091450 C 0 14.11043391 -2.42172146 10.96851940 H 0 15.52116680 -0.64963779 12.59500471 H 0 16.36462112 1.37366741 11.50323128 H 0 17.99530830 3.34391551 8.99755136 H 0 19.21975023 3.80924921 6.92657183 H 0 20.83740454 3.11587980 3.81610322 H 0 21.67410639 1.76303758 1.95206436 H 0 22.28141957 -1.19388705 0.02791481 H 0 22.20914668 -3.57328763 -0.55108058 H 0 21.48912309 -7.05357368 -0.14537179 H 0 20.63859840 -9.07607690 0.94267604 H 0 19.06671622 -11.05391325 3.47677113 H 0 17.93910316 -11.53509548 5.59813970 H 0 16.38408876 -10.84859228 8.74815560 H 0 15.55783895 -9.49323601 10.61499900 H 0 19.95976304 0.86892313 10.87884176 H 0 18.74013742 2.16874671 11.10535461 H 0 22.23458575 1.69450950 6.90447423 H 0 21.58323357 3.22412816 6.22387844 H 0 23.79190341 -0.88609572 3.36954682 H 0 23.51862254 0.04267899 1.85637152 H 0 23.76898039 -5.39706630 2.23261991 H 0 23.42741430 -5.52880664 0.47361060 H 0 22.15841339 -9.24332451 4.29732060 H 0 21.42845973 -10.28889894 3.03158809 H 0 19.94779303 -10.06216177 8.30800243 H 0 18.73904679 -11.35318796 7.99300170 H 0 15.62721945 2.53100102 9.38518250 H 0 14.96046436 1.45917228 8.10657650 H 0 18.46418302 3.67865841 4.52586577 H 0 17.23506922 2.41926578 4.16420543 H 0 20.42081718 0.50945914 0.13029453 H 0 18.81015499 -0.12818226 0.60623146 H 0 20.26520812 -5.09197727 -1.14695834 H 0 18.69782170 -4.67559005 -0.37376974 H 0 18.27667455 -9.82388775 1.40393799 H 0 17.08718363 -8.50917716 1.69481247 H 0 15.58437975 -11.00968453 6.34136300 H 0 14.87496535 -9.50379944 5.66583027 H 0 14.89537070 -6.53312390 12.50589969 H 0 14.86841713 -4.14100418 13.03535316 H 0 18.38721412 -7.50120176 11.85613059 H 0 16.80921260 -8.18594652 12.37409338 H 0 13.64949596 -7.82112784 10.73142934 H 0 13.31807684 -6.92598992 9.20947535 H 0 16.75712192 -2.58949655 13.66771032 H 0 18.35546970 -2.97781349 12.94461526 H 0 13.35337954 -2.37658434 10.17962978 H 0 13.64516829 -2.20714128 11.94440634 X -1 36.07194564 -6.13648484 15.63904909 1 2 1.5 6 2.0 29 1.0 2 3 2.0 30 1.0 3 4 1.5 11 1.0 4 5 1.5 7 1.5 5 6 1.5 10 1.5 6 31 1.0 7 8 2.0 32 1.0 8 9 1.5 33 1.0 9 10 2.0 34 1.0 10 12 1.0 11 21 1.0 12 13 1.0 13 14 1.0 35 1.0 36 1.0 14 15 1.0 37 1.0 38 1.0 15 16 1.0 39 1.0 40 1.0 16 17 1.0 41 1.0 42 1.0 17 18 1.0 43 1.0 44 1.0 18 19 1.0 45 1.0 46 1.0 19 20 1.0 47 1.0 48 1.0 20 49 1.0 50 1.0 51 1.0 21 22 1.0 52 1.0 53 1.0 22 27 1.0 54 1.0 55 1.0 23 24 1.0 25 1.0 26 1.0 28 1.0 24 56 1.0 57 1.0 58 1.0 25 59 1.0 60 1.0 61 1.0 26 62 1.0 63 1.0 64 1.0 27 28 1.0 65 1.0 66 1.0 28 67 1.0 68 1.0 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 1.0 73 1.0 163 1.0 70 71 1.0 74 1.0 165 1.0 71 72 1.0 76 1.0 166 1.0 72 73 1.0 139 1.0 73 77 2.0 74 75 1.0 164 1.0 75 76 1.0 78 2.0 76 145 1.0 77 78 79 80 1.0 83 1.0 139 1.0 80 81 1.0 84 1.0 167 1.0 81 82 1.0 86 1.0 168 1.0 82 83 1.0 140 1.0 83 87 2.0 84 85 1.0 145 1.0 85 86 1.0 88 2.0 86 146 1.0 87 88 89 90 1.0 93 1.0 140 1.0 90 91 1.0 94 1.0 169 1.0 91 92 1.0 96 1.0 170 1.0 92 93 1.0 141 1.0 93 97 2.0 94 95 1.0 146 1.0 95 96 1.0 98 2.0 96 147 1.0 97 98 99 100 1.0 103 1.0 141 1.0 100 101 1.0 104 1.0 171 1.0 101 102 1.0 106 1.0 172 1.0 102 103 1.0 142 1.0 103 107 2.0 104 105 1.0 147 1.0 105 106 1.0 108 2.0 106 148 1.0 107 108 109 110 1.0 113 1.0 142 1.0 110 111 1.0 114 1.0 173 1.0 111 112 1.0 116 1.0 174 1.0 112 113 1.0 143 1.0 113 117 2.0 114 115 1.0 148 1.0 115 116 1.0 118 2.0 116 149 1.0 117 118 119 120 1.0 123 1.0 143 1.0 120 121 1.0 124 1.0 175 1.0 121 122 1.0 126 1.0 176 1.0 122 123 1.0 144 1.0 123 127 2.0 124 125 1.0 149 1.0 125 126 1.0 128 2.0 126 150 1.0 127 128 129 130 1.0 133 1.0 144 1.0 130 131 1.0 134 1.0 177 1.0 131 132 1.0 136 1.0 178 1.0 132 133 1.0 161 1.0 133 137 2.0 134 135 1.0 150 1.0 135 136 1.0 138 2.0 136 162 1.0 137 138 139 179 1.0 180 1.0 140 181 1.0 182 1.0 141 183 1.0 184 1.0 142 185 1.0 186 1.0 143 187 1.0 188 1.0 144 189 1.0 190 1.0 145 191 1.0 192 1.0 146 193 1.0 194 1.0 147 195 1.0 196 1.0 148 197 1.0 198 1.0 149 199 1.0 200 1.0 150 201 1.0 202 1.0 151 152 1.0 155 1.0 160 2.0 152 153 1.0 161 1.0 153 154 1.0 156 1.0 203 1.0 154 155 1.0 158 1.0 204 1.0 155 163 1.0 156 157 1.0 162 1.0 157 158 1.0 159 2.0 158 164 1.0 159 160 161 205 1.0 206 1.0 162 207 1.0 208 1.0 163 209 1.0 210 1.0 164 211 1.0 212 1.0 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 这是部分输出文件： ...... (Enter /home/gentai/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 1908599 words used for storage of precomputed grid. IEnd= 7783961 IEndB= 7783961 NGot= 131072000 MDV= 124975236 LenX= 124975236 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Petite list used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 15 NFxU= 8. PrismC: NFx= 2048 NFxT= 15 NFxU= 8. PrismC: NFx= 2048 NFxT= 15 NFxU= 8. PrismC: NFx= 2048 NFxT= 15 NFxU= 9. E= -5993.56739249679 DIIS: error= 9.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5993.56739249679 IErMin= 1 ErrMin= 9.75D-03 ErrMax= 9.75D-03 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 GapD= 0.208 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.35D-04 MaxDP=2.64D-02 OVMax= 3.40D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.34D-04 CP: 9.99D-01 PrismC: NFx= 2048 NFxT= 15 NFxU= 7. PrismC: NFx= 2048 NFxT= 15 NFxU= 6. PrismC: NFx= 2048 NFxT= 15 NFxU= 7. PrismC: NFx= 2048 NFxT= 15 NFxU= 6. E= -5993.84531849147 Delta-E= -0.277925994684 Rises=F Damp=F DIIS: error= 8.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5993.84531849147 IErMin= 2 ErrMin= 8.22D-04 ErrMax= 8.22D-04 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 1.29D-01 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03 Coeff-Com: -0.707D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.702D-01 0.107D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=8.76D-05 MaxDP=3.85D-03 DE=-2.78D-01 OVMax= 7.27D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.76D-05 CP: 9.99D-01 1.08D+00 PrismC: NFx= 2048 NFxT= 15 NFxU= 8. PrismC: NFx= 2048 NFxT= 15 NFxU= 8. PrismC: NFx= 2048 NFxT= 15 NFxU= 8. PrismC: NFx= 2048 NFxT= 15 NFxU= 8. E= -5993.84666990177 Delta-E= -0.001351410305 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5993.84666990177 IErMin= 2 ErrMin= 8.22D-04 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 2.00D-03 BMatP= 1.45D-03 IDIUse=3 WtCom= 2.37D-01 WtEn= 7.63D-01 Coeff-Com: -0.489D-01 0.658D+00 0.390D+00 Coeff-En: 0.000D+00 0.182D+00 0.818D+00 Coeff: -0.116D-01 0.295D+00 0.717D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=8.58D-05 MaxDP=7.57D-03 DE=-1.35D-03 OVMax= 1.29D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 6.22D-05 CP: 9.98D-01 1.09D+00 2.50D-01 PrismC: NFx= 2048 NFxT= 15 NFxU= 8. PrismC: NFx= 2048 NFxT= 15 NFxU= 8. PrismC: NFx= 2048 NFxT= 15 NFxU= 8. PrismC: NFx= 2048 NFxT= 15 NFxU= 7. E= -5993.84566517431 Delta-E= 0.001004727463 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -5993.84666990177 IErMin= 2 ErrMin= 8.22D-04 ErrMax= 1.49D-03 EMaxC= 1.00D-01 BMatC= 3.16D-03 BMatP= 1.45D-03 IDIUse=3 WtCom= 2.06D-01 WtEn= 7.94D-01 Coeff-Com: -0.187D-01 0.233D+00 0.487D+00 0.298D+00 Coeff-En: 0.000D+00 0.000D+00 0.589D+00 0.411D+00 Coeff: -0.385D-02 0.480D-01 0.568D+00 0.388D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=4.86D-05 MaxDP=5.02D-03 DE= 1.00D-03 OVMax= 6.38D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.47D-05 CP: 9.98D-01 1.09D+00 6.32D-01 4.36D-01 PrismC: NFx= 2048 NFxT= 15 NFxU= 6. PrismC: NFx= 2048 NFxT= 15 NFxU= 7. PrismC: NFx= 2048 NFxT= 15 NFxU= 7. PrismC: NFx= 2048 NFxT= 15 NFxU= 7. E= -5993.84820617140 Delta-E= -0.002540997091 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -5993.84820617140 IErMin= 5 ErrMin= 2.23D-04 ErrMax= 2.23D-04 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.152D-02 0.707D-02 0.337D+00 0.244D+00 0.413D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.151D-02 0.705D-02 0.336D+00 0.244D+00 0.414D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=8.93D-06 MaxDP=5.55D-04 DE=-2.54D-03 OVMax= 6.29D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: PrismC: NFx= 2048 NFxT= 15 NFxU= 14. PrismC: NFx= 2048 NFxT= 15 NFxU= 14. PrismC: NFx= 2048 NFxT= 15 NFxU= 14. PrismC: NFx= 2048 NFxT= 15 NFxU= 14. E= -5993.84889365367 Delta-E= -0.000687482272 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -5993.84889365367 IErMin= 1 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 1.63D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=8.93D-06 MaxDP=5.55D-04 DE=-6.87D-04 OVMax= 5.26D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.95D-05 CP: 1.00D+00 PrismC: NFx= 2048 NFxT= 15 NFxU= 14. PrismC: NFx= 2048 NFxT= 15 NFxU= 14. PrismC: NFx= 2048 NFxT= 15 NFxU= 14. PrismC: NFx= 2048 NFxT= 15 NFxU= 14. E= -5993.84890338068 Delta-E= -0.000009727009 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -5993.84890338068 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.63D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.425D+00 0.575D+00 Coeff-En: 0.130D+00 0.870D+00 Coeff: 0.424D+00 0.576D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=5.75D-06 MaxDP=4.53D-04 DE=-9.73D-06 OVMax= 6.91D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.64D-06 CP: 1.00D+00 9.81D-01 PrismC: NFx= 2048 NFxT= 15 NFxU= 11. PrismC: NFx= 2048 NFxT= 15 NFxU= 12. PrismC: NFx= 2048 NFxT= 15 NFxU= 11. PrismC: NFx= 2048 NFxT= 15 NFxU= 11. E= -5993.84890477989 Delta-E= -0.000001399210 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -5993.84890477989 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 9.56D-06 BMatP= 1.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.206D-01 0.479D+00 0.500D+00 Coeff-En: 0.000D+00 0.470D+00 0.530D+00 Coeff: 0.205D-01 0.479D+00 0.500D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=2.46D-04 DE=-1.40D-06 OVMax= 3.96D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.00D+00 5.29D-01 PrismC: NFx= 2048 NFxT= 15 NFxU= 11. PrismC: NFx= 2048 NFxT= 15 NFxU= 12. PrismC: NFx= 2048 NFxT= 15 NFxU= 11. PrismC: NFx= 2048 NFxT= 15 NFxU= 11. 就这样突然就不能计算了，就停止了，不知道这是什么原因？请高手指点。 |
回复此楼» 猜你喜欢
夏威夷大学生物胶体与界面实验室诚招全奖博士生和博士后
已经有1人回复
-
200年来人们一直无法破解的难题： 气液临界点状态方程
已经有7人回复
-
物理化学论文润色/翻译怎么收费?
已经有269人回复
-
细胞培养，这22个细节一定要注意！（一）
已经有0人回复
-
关于引力延迟下双星系统角动量不守恒的疑惑---求高手解答！
已经有10人回复
-
求助立方晶体In(OH)3的CIF卡片
已经有2人回复
-
CSC访学博后项目获批，外方学校暂停合作该怎么办？
已经有51人回复
-
[电子教材]天津大学物理化学（第七版）上、下册
已经有1人回复
-
阴离子交换膜电解二氧化碳还原
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- ＶＡＳＰ计算出错，请高手指点
已经有19人回复
- 请高手指点 Error termination in NtrErr错误原因
已经有4人回复
- 安装 TECPLOT 360时出错 请各位高手指点
已经有6人回复
- checkcif 报告中出现问题，请高人指点
已经有12人回复
- MS discover 计算出错，请高手指点一下
已经有4人回复
- 请高手指点NBS溴化苄基问题
已经有16人回复
- 请高人指点烯胺的水解问题
已经有3人回复
- 使用autodock4.2处理分子对接问题，在run autogrid时总是出错，请各位高人指点啊？？
已经有10人回复
- 关于MS的问题，请高手指点迷津
已经有6人回复
- 【求助】请CAD高手指点----关于CAD设置问题
已经有4人回复
- 数字图像处理 ，图像提取问题，和识别问题 请高手指点一下
已经有19人回复
- 请高人指点小弟，关于公派出国的一些基础问题
已经有7人回复
- 【求助】请高人指点国标测食品中菌落总数问题~~~~~
已经有12人回复
» 抢金币啦！回帖就可以得到:
-
北京理工大学郑长松教授课题组诚招2026年秋季博士/硕士研究生
+3/455
-
上海交通大学医学院王戈林课题组招聘博士后和助理研究员
+1/272
-
DNA甲基化位点定量试剂盒（qPCR版）-适合特定基因位点5mC定量检测
+1/96
-
科瑞赛生物内皮细胞培养基试用装限时大放送，助力你的实验高效进阶！
+1/89
-
澳门大学智慧城市物联网国重“结构智能感知、健康监测与无损检测”研究方向博士后招聘
+1/79
-
内蒙古大学能源材料化学研究院招聘2026年博士生
+1/77
-
香港理工大学-应用生物与化学科技学系 招收2025年博士研究生
+2/50
-
中国科学院大连化学物理研究所DNL0902研究组招聘博士后和职工
+1/32
-
征女友 @长安
+1/24
-
上海大学昝鹏教授、军事医学研究院伯晓晨研究员/倪铭副研究员 课题组招聘博士生
+2/16
-
中科院深圳理工大学网络课题组招聘博后/RA/实习生
+1/12
-
大叔征婚
+1/11
-
博士/硕士招生
+1/10
-
【博士后/科研助理招聘-北京理工大学-集成电路与电子学院-国家杰青团队】
+1/7
-
上海理工大学“新能源材料”专业-赵斌教授招收申请考核制博士生【能源催化方向】
+1/3
-
上海大学张进教授课题组诚招2026年秋季博士研究生
+1/2
-
英国博导招CSC博士生
+1/2
-
抗体制剂「隐形杀手」：如何用 QCM-D 实时捕捉亚可见颗粒的形成？
+1/2
-
求博导收留
+1/1
-
👉划重点！硼替佐米药物研发质控必备
+1/1
8楼2011-03-21 09:25:07
2楼2011-03-17 11:55:13
3楼2011-03-17 13:47:40
4楼2011-03-17 20:28:59