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ÕâÊÇÊäÈëÎļþ£º %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 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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 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(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. ¾ÍÕâÑùͻȻ¾Í²»ÄܼÆËãÁË£¬¾ÍÍ£Ö¹ÁË£¬²»ÖªµÀÕâÊÇʲôÔÒò£¿Çë¸ßÊÖÖ¸µã¡£ |
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