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 PW6 Correlation B95 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.500000 ScalDFX 0.500000 ScalDFC 0.731000 ScalLDAC 0.731000 Perturbative correction 0.269000 Density functional embedding theory OFF NL short-range parameter 11.100000 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 0.003 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 PWPB95 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; -40.43947727 13.47724537 -53.91672264 -79.91175091 25.99502827 -80.71377612 40.27429885 2.00410134 4.999998967690 4.999998967690 9.999997935381 -3.297692777238 -0.223081078306 -3.520773855544 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 -286.9623 -21.3786 -12.2304 -12.2294 -12.2274 1.5689 3.6047 3.6048 3.6054 4.3404 4.3406 4.3409 10.5003 10.5008 10.5017 10.8635 12.0400 12.0402 12.9040 18.8398 18.8410 18.8412 19.9055 19.9067 19.9068 21.3540 21.3549 21.3551 26.7159 26.7186 26.7210 28.7257 30.0488 30.0492 30.0500 30.3132 30.3147 32.8014 40.5120 40.5151 40.5163 47.5653 47.5674 51.2908 51.2924 51.2929 52.7997 52.8002 52.8017 56.4956 59.3216 59.3238 59.3244 59.8324 59.8350 59.8367 63.4697 63.4737 69.2663 70.5264 70.5270 70.8252 70.8294 70.8298 76.1684 76.1701 76.1723 80.2267 80.2307 80.2331 82.8038 83.3204 83.3247 83.3257 87.7240 87.7265 87.7319 89.1700 89.1748 89.1864 95.1066 104.4887 104.4949 104.4970 106.5490 106.5515 112.9005 112.9019 112.9058 144.9084 144.9096 148.0252 148.0264 148.0265 154.1903 156.9442 156.9459 156.9517 162.2803 162.2833 162.2885 162.6758 165.5127 165.5173 165.5195 168.3556 168.3606 168.3625 172.3886 174.2433 174.2487 174.2544 178.9463 180.1255 180.1331 180.1387 182.2774 182.2778 190.4146 198.5981 198.6039 198.6104 199.7564 199.7617 201.5927 201.5960 201.5981 207.8961 207.9011 207.9039 210.5121 210.5138 211.1981 211.2010 211.2125 214.0141 214.0200 214.0266 220.7155 224.9713 227.5905 227.5909 228.0968 228.0994 228.1013 229.8293 229.8313 229.8353 230.6704 230.6735 230.6742 240.3097 240.3167 240.3282 245.5519 245.5544 245.5593 257.7281 257.7383 263.7507 263.7564 263.7609 268.3312 268.3317 274.7592 274.7676 274.7706 276.0504 287.3214 287.3285 287.3368 315.7077 315.7197 315.7302 374.5540 799.5256 4052.3579 0.0000000 0 1 2 3 4 C H H H H -0.376116 0.094354 0.094066 0.094222 0.093474 0 1 2 3 4 C H H H H 0.320180 -0.080038 -0.080045 -0.080098 -0.079998 0 1 2 3 4 C H H H H 6.3761 0.9056 0.9059 0.9058 0.9065 6.0000 1.0000 1.0000 1.0000 1.0000 -0.3761 0.0944 0.0941 0.0942 0.0935 3.9096 0.9988 0.9993 0.9990 0.9992 3.9096 0.9988 0.9993 0.9990 0.9992 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9771 0.9776 0.9773 0.9776 0 1 0 2 0 3 0 4 -40.500926492 -40.500926491745 -0.00015 0.00032 0.00017 0.00003 -0.00007 -0.00004 -0.00043 0.00051 0.00008 0.00019 0.00048