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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 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-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。 |
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