Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2322,.4038,-.9229; 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 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 8 Parameter 0 : c1 parameter Parameter 1 : c2 parameter Parameter 2 : d parameter Parameter 3 : k1 parameter Parameter 4 : taur parameter Parameter 5 : alphar parameter Parameter 6 : eta parameter Parameter 7 : 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 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 0 PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 60 IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 87 ENuc 2.8334763996 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 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 TolErr 5.000e-07 Smallest eigenvalue 3.707e-04 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2322,.4038,-.9229; 0 2 SP r2SCAN-3C def2-QZVP def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2322,.4038,-.9229; -38.46439712 2.83347640 -41.29787352 -56.65327653 15.35540301 -76.78899493 38.32459781 2.00364777 3.999996342837 2.999999207184 6.999995550021 -5.417972265745 -0.179356412824 -5.597328678570 0.754427 0.5 0.750000 0.004427 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1.0000 1.0000 1.0000 1.0000 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 -276.0664 -16.8369 -7.9859 -6.3865 -4.8473 1.4636 4.6383 4.6551 4.7421 5.7507 9.9432 11.4263 11.7536 12.7533 13.1286 18.7446 20.5980 20.6463 21.0835 22.0947 22.1065 26.0905 31.6524 44.2152 44.3527 46.1271 46.2402 46.3079 46.4833 49.6279 49.9114 50.3427 53.2989 54.7195 54.8253 63.4292 65.8447 65.9129 68.2934 68.3540 73.4236 73.6943 74.0956 88.1904 93.9871 94.2011 102.5014 130.5151 130.5384 132.7231 132.7314 137.1392 137.3603 147.3790 148.4824 149.0193 157.9968 158.5166 161.0910 161.2722 161.8158 161.9363 162.5566 163.1759 163.1881 171.4351 171.4563 174.1557 180.4870 181.3732 190.8061 204.4583 204.6572 207.6761 207.7750 210.2484 222.0301 224.4213 224.4534 238.0281 238.1440 262.4134 269.4559 269.5926 327.1637 752.4815 4005.8560 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1.0000 1.0000 1.0000 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 0.0000 -275.6304 -15.5756 -7.4069 -4.4022 -2.9018 2.0100 5.2633 5.6595 5.9773 6.5676 11.6031 11.6973 12.0608 14.3288 14.3304 19.0936 21.6137 21.6670 22.0870 22.8538 23.3206 26.2868 32.4987 44.7358 44.7816 46.3557 46.9975 48.2130 48.2309 51.2990 51.8200 51.9333 53.6846 54.6292 55.3614 64.6436 65.8719 65.9941 67.4304 67.6739 73.7109 74.7762 75.4558 87.6547 93.6076 94.1071 102.2350 131.7455 131.7485 136.0881 136.1984 137.2431 137.3868 147.2439 149.0540 149.6478 157.7990 158.4938 162.3734 162.7134 163.1073 164.8783 164.9303 165.2478 165.6947 169.4630 169.4656 173.1098 180.5874 181.1550 192.3416 202.6574 202.7500 205.9938 206.1236 208.6241 220.5531 221.8448 221.8536 235.6751 235.7291 260.5856 267.3709 267.5076 325.2908 751.8148 4005.5450 DOWN -0.0000000 1.0000000 0 1 C H -0.014722 0.014722 1.041411 -0.041411 0 1 C H 0.247661 -0.247661 0.906757 0.093243 0 1 C H 6.0147 0.9853 6.0000 1.0000 -0.0147 0.0147 1.9018 0.9277 0.9245 0.9245 0.9773 0.0031 0.9245 0 1 -0.000053272 -38.464317560064 -0.21789 0.08719 -0.13069 0.37883 -0.15165 0.22718 -0.86584 0.34629 -0.51955 0.58191 1.47910