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W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter PostSCFGGA off RI-approximation to the Coulomb term is turned on functions 2081 IntName Nidppf_e2_3PyOTf_A1 HFTyp RHF Charge 0 Mult 1 NEL 430 Dim 1235 ENuc 10244.2367281331 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Method DFT(GTOs) Functional kind Exchange Functional name Re-regularized SCAN exchange by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter PostSCFGGA off RI-approximation to the Coulomb term is turned on functions 2081 IntName Nidppf_e2_3PyOTf_A1 HFTyp RHF Charge 0 Mult 1 NEL 430 Dim 1235 ENuc 10338.9819931549 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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H C H C H H H C C C C H C H C H H H C C C C H C H C H H H Ni C C C H C H H C H O S O O C F F F N 6.1113 6.2966 5.7270 6.1971 6.1825 0.8447 0.8173 0.8312 0.8461 6.1652 6.1341 6.1882 0.8456 6.2585 0.8452 5.7561 0.8267 0.8159 26.4065 14.6020 14.5531 5.9741 6.2145 6.1903 6.1622 0.8225 6.2195 0.8308 6.1235 0.8496 0.8478 0.8487 5.9215 6.1616 6.1951 6.1896 0.8085 6.2135 0.8397 6.1384 0.8434 0.8514 0.8491 5.9751 6.1870 6.1303 6.2232 0.7894 6.2156 0.8380 6.1251 0.8478 0.8520 0.8513 5.9415 6.1972 6.1829 6.1695 0.8278 6.2332 0.8192 6.1308 0.8502 0.8481 0.8498 28.3147 6.4719 5.7218 6.2005 0.8463 6.1636 0.8116 0.8268 6.0666 0.8646 8.1599 14.9320 8.5160 8.5268 5.5648 9.1515 9.1660 9.1566 7.1070 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 26.0000 15.0000 15.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 28.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 8.0000 16.0000 8.0000 8.0000 6.0000 9.0000 9.0000 9.0000 7.0000 -0.1113 -0.2966 0.2730 -0.1971 -0.1825 0.1553 0.1827 0.1688 0.1539 -0.1652 -0.1341 -0.1882 0.1544 -0.2585 0.1548 0.2439 0.1733 0.1841 -0.4065 0.3980 0.4469 0.0259 -0.2145 -0.1903 -0.1622 0.1775 -0.2195 0.1692 -0.1235 0.1504 0.1522 0.1513 0.0785 -0.1616 -0.1951 -0.1896 0.1915 -0.2135 0.1603 -0.1384 0.1566 0.1486 0.1509 0.0249 -0.1870 -0.1303 -0.2232 0.2106 -0.2156 0.1620 -0.1251 0.1522 0.1480 0.1487 0.0585 -0.1972 -0.1829 -0.1695 0.1722 -0.2332 0.1808 -0.1308 0.1498 0.1519 0.1502 -0.3147 -0.4719 0.2782 -0.2005 0.1537 -0.1636 0.1884 0.1732 -0.0666 0.1354 -0.1599 1.0680 -0.5160 -0.5268 0.4352 -0.1515 -0.1660 -0.1566 -0.1070 3.8412 4.1023 3.3968 4.0272 3.9360 0.9725 0.9641 0.9682 0.9723 3.8972 3.8560 4.0009 0.9721 4.0744 0.9729 3.4160 0.9662 0.9644 5.7532 4.0001 4.0166 3.6418 3.7804 3.9153 3.8094 0.9546 3.8242 0.9591 3.7993 0.9682 0.9684 0.9673 3.5451 3.7665 3.8699 3.8286 0.9528 3.8302 0.9651 3.7846 0.9657 0.9689 0.9679 3.4749 3.9101 3.7817 3.8515 0.9463 3.8096 0.9661 3.7650 0.9679 0.9689 0.9684 3.6367 3.8288 3.8776 3.8110 0.9589 3.8407 0.9588 3.8070 0.9684 0.9684 0.9676 3.7874 3.8679 3.5323 3.6876 0.9696 3.9048 0.9526 0.9590 3.8968 0.9685 1.6664 5.0341 1.8331 1.8750 4.0565 1.0448 1.0282 1.0407 2.9360 3.8412 4.1023 3.3968 4.0272 3.9360 0.9725 0.9641 0.9682 0.9723 3.8972 3.8560 4.0009 0.9721 4.0744 0.9729 3.4160 0.9662 0.9644 5.7532 4.0001 4.0166 3.6418 3.7804 3.9153 3.8094 0.9546 3.8242 0.9591 3.7993 0.9682 0.9684 0.9673 3.5451 3.7665 3.8699 3.8286 0.9528 3.8302 0.9651 3.7846 0.9657 0.9689 0.9679 3.4749 3.9101 3.7817 3.8515 0.9463 3.8096 0.9661 3.7650 0.9679 0.9689 0.9684 3.6367 3.8288 3.8776 3.8110 0.9589 3.8407 0.9588 3.8070 0.9684 0.9684 0.9676 3.7874 3.8679 3.5323 3.6876 0.9696 3.9048 0.9526 0.9590 3.8968 0.9685 1.6664 5.0341 1.8331 1.8750 4.0565 1.0448 1.0282 1.0407 2.9360 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.1819 1.1235 0.9300 0.5188 1.0404 0.9326 0.6511 1.0516 0.3740 0.8367 1.2011 0.9307 0.6298 0.9319 0.5904 1.1214 1.1830 0.9326 0.5875 1.1801 0.9338 0.5287 1.0439 0.9336 0.6295 1.0465 0.9324 0.6432 0.3646 0.8567 0.8273 0.7112 1.1013 0.6904 0.8687 1.1292 1.3554 1.4120 1.4120 0.9296 1.4148 0.9355 1.4005 0.9493 1.4026 0.9443 0.9473 1.3819 1.3873 1.4303 0.9216 1.4243 0.9218 1.3899 0.9428 1.4022 0.9505 0.9506 1.4078 1.3504 1.4545 0.9087 1.3971 0.9398 1.3768 0.9464 1.4083 0.9453 0.9498 1.3677 1.4032 1.4207 0.9235 1.4178 0.9282 1.4033 0.9494 1.4079 0.9427 0.9478 0.6174 0.6852 0.8827 0.9503 1.1810 1.1921 0.7142 0.9382 1.4933 1.1690 0.9062 0.1092 0.9740 1.6258 0.8380 1.6218 1.7046 0.7422 1.0264 1.0136 1.0352 0 1 0 4 0 5 0 18 1 2 1 6 1 18 2 3 2 18 2 19 3 4 3 7 3 18 4 8 4 18 9 10 9 11 9 12 9 18 10 13 10 14 10 18 11 15 11 16 11 18 13 15 13 17 13 18 15 18 15 20 19 21 19 32 19 65 20 43 20 54 20 65 21 22 21 23 22 24 22 25 23 26 23 27 24 28 24 29 26 28 26 30 28 31 32 33 32 34 33 35 33 36 34 37 34 38 35 39 35 40 37 39 37 41 39 42 43 44 43 45 44 46 44 47 45 48 45 49 46 50 46 51 48 50 48 52 50 53 54 55 54 56 55 57 55 58 56 59 56 60 57 61 57 62 59 61 59 63 61 64 65 66 65 67 66 67 66 72 66 83 67 70 67 75 68 69 68 70 68 73 70 71 70 83 73 74 73 83 75 76 76 77 76 78 76 79 79 80 79 81 79 82 -0.062127175 -5976.065267125247 30.879056841 -28.242379589 2.636677251 3.723552274 -4.199642125 -0.476089851 -8.928403485 8.508977744 -0.419425741 SCF 2.711945137 6.893216726 298.15 1.00 840.25 -5976.06526713 0.62153232 0.04406740 0.00141627 0.00141627 -5975.39683486 0.04689994 0.62153232 0.66843226 -5975.39683486 0.00094421 -5975.39589065 0.00000000 0.07944956 0.01853815 0.02188582 0.11987353 -5975.39589065 -0.11987353 -5975.51576419 0.54950294