Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 C H H H H 1 2 2 2 2 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0379,.2662,-.1805;-.5151,.8403,.4575;-.0435,-.8578,.6656;-.4794,-.2487,-.9429; 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 93 IntName CH4_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 177 ENuc 13.4772453454 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.368e-04 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.007 sec 6 1 1 1 1 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0379,.2662,-.1805;-.5152,.8403,.4575;-.0435,-.8578,.6656;-.4794,-.2487,-.9429; 0 1 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/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0379,.2662,-.1805;-.5151,.8403,.4575;-.0435,-.8578,.6656;-.4794,-.2487,-.9429; -40.50375095 13.47724535 -53.98099630 -79.93671503 25.95571873 -80.78554798 40.28179703 2.00551003 4.999999144749 4.999999144749 9.999998289498 -6.598152584627 -0.280891172727 -6.879043757354 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -272.4575 -18.0018 -9.8234 -9.8224 -9.8211 1.4719 3.5762 3.5767 3.5772 4.3005 4.3008 4.3011 10.0363 10.0371 10.0376 10.5130 10.5136 10.6600 12.3670 18.1249 18.1253 18.1264 19.2405 19.2418 19.2418 21.0497 21.0503 21.0511 26.8624 26.8648 26.8664 28.6573 30.2254 30.2265 30.2272 31.1813 31.1832 32.1778 41.9024 41.9050 41.9066 46.5602 46.5606 51.2342 51.2355 51.2358 52.2560 52.2567 52.2570 56.5742 58.8652 58.8667 58.8699 60.1870 60.1892 60.1907 64.4261 64.4311 70.5153 72.1003 72.1009 72.2224 72.2247 72.2276 77.9944 77.9961 77.9984 82.3281 82.3315 82.3344 83.9277 85.8264 85.8297 85.8321 88.2622 88.2672 88.2706 91.4228 91.4268 91.4394 97.0337 106.1476 106.1490 106.1499 108.9818 108.9843 114.0924 114.0928 114.0938 147.3637 147.3665 150.4669 150.4679 150.4686 156.5410 159.6208 159.6221 159.6255 165.8861 165.8877 165.8908 167.2873 169.5703 169.5778 169.5795 172.6852 172.6872 172.6878 177.2033 177.9768 177.9833 177.9901 182.8847 184.2001 184.2075 184.2128 185.4330 185.4344 194.4475 204.1012 204.1048 204.4208 204.4259 204.4336 206.0929 206.0960 206.0988 212.9608 212.9656 212.9670 216.5488 216.5526 216.5665 216.8061 216.8073 221.0622 221.0676 221.0744 224.4567 232.7669 232.7685 232.7699 233.2049 233.2166 233.2202 235.6865 235.6883 235.6914 236.9277 236.9317 236.9333 246.3406 246.3483 246.3615 252.9549 252.9566 252.9630 265.7102 265.7210 269.6936 269.6996 269.7022 276.7379 276.7385 282.2354 282.2726 282.2778 282.2795 295.0383 295.0452 295.0543 324.0712 324.0839 324.0985 383.6576 797.8444 4053.6208 -0.0000000 0 1 2 3 4 C H H H H 0.065938 -0.016506 -0.016391 -0.016489 -0.016552 0 1 2 3 4 C H H H H 0.331531 -0.082892 -0.082875 -0.082945 -0.082819 0 1 2 3 4 C H H H H 5.9341 1.0165 1.0164 1.0165 1.0166 6.0000 1.0000 1.0000 1.0000 1.0000 0.0659 -0.0165 -0.0164 -0.0165 -0.0166 3.8811 1.0213 1.0213 1.0213 1.0213 3.8811 1.0213 1.0213 1.0213 1.0213 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9703 0.9703 0.9703 0.9703 0 1 0 2 0 3 0 4 -0.000297474 -40.501101346109 -0.00015 0.00014 -0.00001 0.00003 -0.00004 -0.00001 -0.00043 0.00039 -0.00004 0.00004 0.00011