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GaussianÔËÐÐ;ÖÐÒ»¶¯²»¶¯ £¬´Ó×òÌìÏÂÎ翪ʼһֱͣÔÚI103Õâ¸ö½ø³ÌÀÕâ¸öÎÊÌâ×î½üÒѾÓöµ½¹ý2´Î£¬ÇëÎʸ÷λ´óÉñÓÐÓöµ½¹ýÕâÖÖÇé¿öÂ𣿠ÏÂÃæÊÇoutputÎļþµÄ×îºó¼¸ÐУº Cartesian Forces: Max 0.004141013 RMS 0.000765942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003422431 RMS 0.000409436 Search for a local minimum. Step number 14 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= 2.05D-07 DEPred=-5.90D-07 R=-3.47D-01 Trust test=-3.47D-01 RLast= 2.17D-01 DXMaxT set to 1.45D-01 Eigenvalues --- 0.00257 0.01293 0.02026 0.02065 0.02076 Eigenvalues --- 0.02112 0.02601 0.04327 0.04970 0.10420 Eigenvalues --- 0.10559 0.13437 0.14483 0.15719 0.15969 Eigenvalues --- 0.16014 0.16588 0.17791 0.21423 0.22340 Eigenvalues --- 0.22494 0.23551 0.26264 0.32128 0.33896 Eigenvalues --- 0.35439 0.36832 0.37174 0.37239 0.37354 Eigenvalues --- 0.37417 0.37563 0.37842 0.40260 0.43605 Eigenvalues --- 0.44895 0.45463 0.46765 0.47375 0.79872 Eigenvalues --- 1.09925 5.84058 545.47607 942.92101 999.99580 Eigenvalues --- 999.99756 999.99857 999.99923 999.99924 999.99956 Eigenvalues --- 999.99966 999.99973 999.99979 999.99984 999.99994 Eigenvalues --- 999.99998 999.999991000.000011000.000061000.00008 Eigenvalues --- 1000.000151000.000231000.000371000.000471000.00087 Eigenvalues --- 1000.000991000.001461000.001701000.002361000.00280 Eigenvalues --- 1000.481991461.90969******************** Eigenvalue 43 is 5.45D+02 Eigenvector: D16 D17 D15 D19 D20 1 0.46641 0.39971 0.30278 0.29640 0.25195 D14 D13 D12 D1 D11 1 -0.24249 0.19915 -0.19430 -0.17472 0.17445 Eigenvalue 44 is 9.43D+02 Eigenvector: D13 D10 D9 D21 D16 1 0.46279 0.34617 0.34053 0.29475 0.25807 D4 D11 D5 D7 D24 1 -0.24791 -0.24154 -0.23745 -0.21431 -0.18214 Eigenvalue 45 is 1.00D+03 Eigenvector: A1 A10 A4 A16 A8 1 0.41575 -0.37397 0.32040 0.28396 0.24905 A9 A2 A3 R2 R6 1 0.24879 -0.22278 -0.22214 0.20425 -0.20312 Eigenvalue 46 is 1.00D+03 Eigenvector: D1 D6 D24 D3 D8 1 0.44532 0.40690 0.33841 0.33284 0.30412 D9 D5 D28 D27 D26 1 0.28078 0.21642 -0.19368 0.19366 0.17763 Eigenvalue 47 is 1.00D+03 Eigenvector: A9 A8 A2 A3 A16 1 0.47695 0.47691 0.31330 0.31320 -0.30987 A6 A5 A7 A13 A4 1 0.22440 0.22435 0.21627 -0.16848 -0.14110 Eigenvalue 48 is 1.00D+03 Eigenvector: D14 D15 D12 D4 D21 1 0.50103 0.48575 0.32490 0.24366 0.24246 D9 D22 D19 A1 A2 1 0.18831 0.17900 0.17857 0.16175 0.14023 Eigenvalue 49 is 1.00D+03 Eigenvector: A1 A3 A2 A9 A8 1 0.53877 0.47193 0.47158 -0.22902 -0.22810 A7 D15 D14 A4 D12 1 -0.21679 -0.15369 -0.15325 0.11041 -0.09871 Eigenvalue 50 is 1.00D+03 Eigenvector: D21 D24 D25 D22 D20 1 0.42980 0.40522 -0.39510 -0.33031 -0.29392 |
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