Orca 5.0.4 RELEASE 1 2 22s7p4d3f2g 7s4p3d2f 6s5p4d3f2g 5s4p3d2f 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:;1.0423,.2673,-.1812;-.5173,.8437,.4596;-.0437,-.8613,.6685;-.4813,-.2497,-.9469; Method Hartree-Fock(GTOs) IntName CH4_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 264 ENuc 13.4212018664 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 1 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 1.923e-05 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 sec 6 1 1 1 1 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0423,.2673,-.1812;-.5173,.8437,.4596;-.0437,-.8613,.6685;-.4813,-.2497,-.9469; 0 1 SP CCSD(T) aug-cc-pVQZ def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 0 1 2 3 4 C H H H H 1.299954 -0.324984 -0.324985 -0.324988 -0.324997 0 1 2 3 4 C H H H H 6.9670 0.7583 0.7583 0.7583 0.7582 6.0000 1.0000 1.0000 1.0000 1.0000 -0.9670 0.2417 0.2417 0.2417 0.2418 3.7614 0.9584 0.9584 0.9584 0.9584 3.7614 0.9584 0.9584 0.9584 0.9584 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9403 0.9403 0.9403 0.9403 0 1 0 2 0 3 0 4 0.0000000 0 1 2 3 4 C H H H H -0.967000 0.241744 0.241748 0.241749 0.241759 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0423,.2673,-.1812;-.5173,.8437,.4596;-.0437,-.8613,.6685;-.4813,-.2497,-.9469; -40.21610087 13.42120187 -53.63730274 -79.71072565 26.07342291 -80.37332299 40.15722212 2.00146621 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.9570 -25.6275 -14.8139 -14.8137 -14.8135 0.7460 1.2294 1.2294 1.2295 2.8924 2.8924 2.8925 3.3555 5.0308 5.0308 5.0309 5.6299 5.6299 7.2901 7.3854 7.3854 7.3855 7.6244 7.6244 7.6244 7.9525 7.9526 7.9526 9.0461 10.6534 10.6534 10.6534 10.6847 10.6849 14.8780 14.8781 14.8782 15.1026 15.1026 16.4946 18.5647 18.5647 18.5648 19.4260 19.4260 19.4260 19.8837 19.8838 19.8839 20.3357 20.9386 20.9387 20.9388 21.7475 21.7477 21.7478 24.0092 24.0092 24.0093 24.0807 24.7901 24.7901 26.7811 26.7813 29.0572 29.0574 29.0577 30.1822 31.1997 31.1998 31.1999 33.4890 33.4892 33.4893 37.2205 37.2205 37.2206 40.6679 40.6681 40.6683 41.3051 42.3720 42.3721 42.3722 44.9016 44.9016 49.6058 49.6060 49.6064 50.2581 50.2584 50.2587 51.3259 51.7266 51.7268 51.9589 51.9593 51.9599 53.1252 54.4744 54.4745 54.4746 54.5740 54.5744 56.5308 56.5309 56.5312 57.0343 57.0345 57.0348 58.5755 59.1569 60.9663 60.9664 60.9666 62.3550 62.3551 62.3552 65.4405 65.4406 65.4407 72.1114 72.1117 72.1119 73.0401 73.0402 75.9113 75.9114 75.9115 76.1104 76.1202 76.1202 76.1204 81.1706 81.1708 81.8579 81.8580 81.8581 85.4676 85.4678 85.4682 86.8268 91.4514 91.4516 100.0143 100.0147 100.0155 100.2023 100.2024 100.2026 104.9687 105.5544 105.5546 105.5549 108.7178 108.7179 108.7180 112.0183 112.0186 112.0188 113.4009 115.8988 115.8991 116.9084 116.9086 116.9088 117.1653 117.1659 128.2158 128.2167 128.2172 133.9716 133.9722 133.9727 139.9404 165.7155 165.7162 167.6388 167.6390 167.6394 169.6513 169.6514 169.6515 176.5451 182.9704 184.8788 184.8790 184.8792 186.7803 186.7803 186.7804 187.4161 187.4169 187.4177 189.7924 189.7928 189.7940 195.8450 195.8452 195.8453 200.4634 204.4028 206.3687 206.3688 206.3691 211.4142 211.4145 213.3798 213.3809 213.3817 213.8396 213.8398 213.8400 219.3349 219.3352 230.7298 230.7298 230.7299 230.9101 232.8614 232.8639 234.8985 234.8993 234.8998 247.4102 247.4107 247.4109 249.9522 249.9523 249.9524 252.1391 252.1396 252.1398 256.2051 256.2056 256.2065 261.1154 261.1164 264.1047 270.3066 270.3081 273.0863 273.0867 273.0871 278.7888 278.7888 278.7889 279.4242 279.4243 287.4399 287.4407 287.4413 296.6050 297.9940 297.9947 297.9953 312.3408 312.3418 312.3424 357.6395 357.6401 357.6418 375.6323 804.8416 -40.216100873 -0.259036387 -40.475137260 0.007723424 -0.007315473 -0.266351860 -40.475137260 -40.482452733 0.0000000 0 1 2 3 4 C H H H H -0.979293 0.244818 0.244821 0.244822 0.244831 0 1 2 3 4 C H H H H 1.275840 -0.318956 -0.318956 -0.318959 -0.318969 0 1 2 3 4 C H H H H 6.9793 0.7552 0.7552 0.7552 0.7552 6.0000 1.0000 1.0000 1.0000 1.0000 -0.9793 0.2448 0.2448 0.2448 0.2448 3.8643 0.9792 0.9792 0.9792 0.9792 3.5174 0.9083 0.9083 0.9083 0.9083 0.3468 0.0710 0.0710 0.0710 0.0710 0.8794 0.8794 0.8794 0.8794 0 1 0 2 0 3 0 4 -40.482452732905 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 MDCI