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) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 93 RIJ-COSX (HFX calculated with COS-X)) on IntName CH4_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 177 ENuc 13.4772453694 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 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 0.006 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 WB97X-D4 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; -40.56058459 13.47724537 -54.03782996 -79.90883125 25.87100128 -80.88149601 40.32091142 2.00594414 4.999998961959 4.999998961959 9.999997923919 -4.182546107910 -0.368370659100 -4.550916767010 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 -278.9636 -22.5088 -13.6817 -13.6806 -13.6791 2.5730 4.5911 4.5912 4.5914 5.3727 5.3730 5.3731 11.4037 11.4044 11.4053 11.7845 13.0849 13.0855 13.9408 19.8805 19.8811 19.8816 21.0063 21.0075 21.0076 22.3755 22.3760 22.3761 27.6011 27.6033 27.6054 29.7435 31.0626 31.0633 31.0642 31.3901 31.3914 33.4786 41.4405 41.4432 41.4446 48.2369 48.2378 52.0325 52.0340 52.0344 53.4904 53.4908 53.4915 57.3186 59.9055 59.9071 59.9090 60.6738 60.6762 60.6778 64.3609 64.3651 70.0348 71.2806 71.2812 71.5603 71.5632 71.5650 76.9280 76.9295 76.9317 81.0941 81.0981 81.1005 83.5203 84.2613 84.2648 84.2665 88.1972 88.2005 88.2047 89.9847 89.9893 90.0013 95.7967 105.0640 105.0667 105.0678 107.2559 107.2585 113.4140 113.4148 113.4165 145.6545 145.6568 148.8288 148.8298 148.8301 154.8453 157.7008 157.7023 157.7062 163.0882 163.0902 163.0939 163.5277 166.3434 166.3478 166.3502 169.2100 169.2146 169.2160 173.3020 175.0819 175.0885 175.0949 179.9183 180.9480 180.9556 180.9604 183.0681 183.0688 191.1020 199.5932 199.5987 199.6056 200.6062 200.6105 202.3333 202.3365 202.3387 208.6854 208.6908 208.6936 211.4552 211.4571 211.9396 211.9427 211.9545 215.0488 215.0546 215.0608 221.2842 226.0173 228.3881 228.3885 229.0546 229.0564 229.0571 230.6626 230.6649 230.6685 231.4838 231.4868 231.4877 241.2848 241.2913 241.3031 246.6497 246.6514 246.6568 259.0326 259.0425 264.9198 264.9265 264.9295 269.5233 269.5235 275.8540 275.8609 275.8615 277.4048 288.8540 288.8609 288.8695 317.2463 317.2584 317.2703 376.3334 794.8677 4033.0268 -0.0000000 0 1 2 3 4 C H H H H -0.153311 0.038425 0.038343 0.038387 0.038155 0 1 2 3 4 C H H H H 0.324684 -0.081175 -0.081166 -0.081231 -0.081112 0 1 2 3 4 C H H H H 6.1533 0.9616 0.9617 0.9616 0.9618 6.0000 1.0000 1.0000 1.0000 1.0000 -0.1533 0.0384 0.0383 0.0384 0.0382 3.9164 1.0097 1.0099 1.0098 1.0098 3.9164 1.0097 1.0099 1.0098 1.0098 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9790 0.9792 0.9791 0.9791 0 1 0 2 0 3 0 4 -0.001515051 -40.562099643950 -0.00015 0.00019 0.00004 0.00003 -0.00005 -0.00002 -0.00043 0.00043 -0.00001 0.00004 0.00011