Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:;.2619,-.3655,.9658;-.2619,.3655,-.9658; 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 71 IntName CH2_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 117 ENuc 6.2089751048 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 1.607e-04 Time for diagonalization 0.002 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 0.003 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:;.2619,-.3655,.9658;-.2619,.3655,-.9658; 0 3 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:1.2/rA:3nC2HH/rB:s1;s1;/rC:;.2619,-.3655,.9658;-.2619,.3655,-.9658; -39.14067913 6.20897510 -45.34965424 -64.07251988 18.72286564 -78.11336579 38.97268665 2.00431052 4.999993270752 2.999999908381 7.999993179133 -5.858271880087 -0.208289191335 -6.066561071422 2.014668 1.0 2.000000 0.014668 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1.0000 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 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 -274.1212 -17.7743 -12.2579 -6.0962 -6.0961 0.8843 2.8211 3.2675 4.4472 4.4475 8.0590 8.8949 10.6593 10.6593 12.1917 12.6879 12.6880 17.7819 19.0963 19.0970 20.6646 20.6659 23.4641 28.9900 29.5900 29.5905 31.1939 34.4929 40.8052 43.4507 43.4507 45.4128 45.4130 46.5722 46.5722 49.5011 49.5011 51.4908 52.3496 52.3503 61.4727 61.4728 62.9464 64.6654 71.3931 71.3933 72.5044 72.5054 74.7242 74.7244 76.7013 76.7014 81.9124 89.8108 92.5488 95.6095 95.6103 103.5893 117.2920 117.2925 128.8151 128.8155 134.0424 134.0433 135.8600 144.5879 145.4523 145.4529 151.2043 151.2047 155.2471 155.2473 158.4193 158.4194 163.3345 163.3351 163.3486 163.3491 166.1530 168.5758 168.5774 168.8526 181.3472 181.3486 191.0188 191.0197 195.6735 201.9948 202.3700 202.3702 210.6082 210.6101 216.3280 216.3291 219.2832 219.2864 223.5157 227.4948 231.5186 231.5220 240.7419 240.7424 241.7980 241.7990 242.8704 250.1358 250.1367 270.1863 286.4390 286.4399 312.0965 329.8966 329.8973 341.2942 370.3489 816.7708 4073.7827 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 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 -273.2570 -15.1910 -11.7256 -2.0196 -2.0187 2.2948 4.6235 5.2959 6.6016 6.6033 11.2615 11.2618 11.8716 12.4699 14.7658 15.4861 15.4870 19.3277 19.7539 19.7549 23.7370 23.7395 26.2226 30.1965 30.9167 30.9185 32.3944 36.1032 43.1114 43.9415 43.9456 46.1753 46.1769 49.4203 49.4224 52.2234 52.4264 52.4376 53.0647 53.0695 60.9821 60.9864 64.6950 65.8204 71.5430 71.5446 72.1048 72.1053 75.8572 75.8618 75.9103 75.9240 81.6778 89.2511 91.1448 94.6599 94.6661 103.0247 116.2950 116.3054 129.0442 129.0487 134.6159 136.8111 136.8242 143.6166 144.4549 144.4588 151.2899 151.2970 154.9409 154.9436 156.7377 156.7407 163.2487 163.2495 165.3154 166.0491 166.0595 166.4228 166.4343 168.7653 177.0575 177.0596 190.0934 190.0952 192.8137 197.7021 198.5843 198.5898 205.9849 205.9849 211.4626 211.4636 213.5623 213.5664 220.1840 223.0225 225.7394 225.7398 235.0867 235.0898 237.1210 237.1253 239.6929 244.9279 244.9284 265.5025 281.1890 281.1965 308.5025 324.0455 324.0560 336.9593 365.2146 814.6330 4073.0273 DOWN -0.0000000 2.0000000 0 1 2 C H H -0.268146 0.134073 0.134073 2.177940 -0.088970 -0.088970 0 1 2 C H H 0.440255 -0.220128 -0.220127 1.627783 0.186108 0.186108 0 1 2 C H H 6.2681 0.8659 0.8659 6.0000 1.0000 1.0000 -0.2681 0.1341 0.1341 3.8125 1.0292 1.0292 1.9184 1.0140 1.0140 1.8941 0.0151 0.0151 0.9592 0.9592 0 1 0 2 -0.000120601 -39.140408989346 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002