Orca 5.0.4 RELEASE 1 2 3 20s14p4d2f1g 20s14p4d2f1g 7s3p2d1f 9s6p4d2f1g 9s6p4d2f1g 4s3p2d1f 0 1 2 3 4 5 6 P S P H H H H 1 2 1 3 3 3 3 94.01252199999999 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nPSPHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.6538,.441,.2309;.1638,-.7169,-.1668;-1.8347,.2463,-.1292;1.5318,1.7164,.8148;2.9145,-.0746,-.1247;-2.3986,-.9334,.4153;-1.6978,.977,1.0752; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 197 RIJ-COSX (HFX calculated with COS-X)) on IntName H4P2S_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 48 Dim 330 ENuc 200.3922973257 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 1.634e-04 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.030 sec 15 16 15 1 1 1 1 94.01252199999999 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nPSPHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.6538,.441,.2309;.1638,-.7169,-.1668;-1.8347,.2463,-.1292;1.5318,1.7164,.8148;2.9145,-.0746,-.1247;-2.3986,-.9334,.4153;-1.6978,.977,1.0752; 2 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 94.01252199999999 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nPSPHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.6538,.441,.2309;.1638,-.7169,-.1668;-1.8347,.2463,-.1292;1.5318,1.7164,.8148;2.9145,-.0746,-.1247;-2.3986,-.9334,.4153;-1.6978,.977,1.0752; -1081.63878422 200.39229733 -1282.03108155 -1872.39911870 590.36803715 -2162.40566139 1080.76687717 2.00080675 24.000001982154 24.000001982154 48.000003964308 -22.059661850252 -1.039573399925 -23.099235250177 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2483.9752 -2160.4211 -2157.3358 -246.9896 -208.8992 -205.8584 -186.8402 -186.8166 -186.7530 -154.4847 -154.3934 -154.3827 -151.3463 -151.3176 -151.3103 -38.2133 -33.2168 -30.8478 -27.0337 -25.9251 -23.8474 -23.2731 -22.5887 -19.9913 -13.7723 -10.3850 -9.9830 -8.8467 -7.7783 -6.9478 -6.4907 -6.1226 -5.4536 -5.1377 -4.8640 -4.6451 -3.9485 -3.8458 -3.5712 -3.0491 -2.8536 -2.5135 -2.1874 -1.7378 -0.9703 -0.4571 -0.2807 0.0922 0.6475 1.2366 1.6037 1.6595 2.5940 2.7812 3.1511 3.9476 4.2384 4.6686 5.0346 5.4805 7.3898 7.5681 7.8815 8.6881 9.5212 10.2185 10.4334 11.1526 11.3909 11.7649 12.0390 12.7809 12.8802 13.1212 13.6469 13.7799 14.2008 15.2231 15.7589 15.9566 16.1096 16.3081 17.0791 17.4431 17.8537 18.2972 18.7204 18.7452 19.0100 19.3049 19.7911 19.8922 20.4737 20.7102 20.8497 21.0408 21.2459 21.3146 22.0556 22.3511 22.5853 22.8902 23.3710 23.9077 24.5035 25.1834 25.8633 26.9753 27.5295 28.2829 29.4671 30.1772 30.3096 30.6277 31.8442 33.3413 33.9636 34.7467 35.3891 36.2186 36.8200 38.8925 38.9116 40.3901 44.5899 46.0515 46.3525 47.1946 47.5235 48.4104 48.9621 49.2402 49.7775 50.5480 50.9945 51.9714 52.0647 52.6416 52.9519 53.4046 54.2454 54.5095 55.4974 56.3065 56.6736 57.3155 58.2112 58.6688 59.0466 59.3133 60.1108 60.5300 61.0458 61.1650 62.0466 62.1702 62.2880 62.6955 63.0065 63.7779 64.1038 64.2290 65.1396 65.5047 65.5228 66.2278 67.0375 67.5182 67.6010 68.0250 68.1383 68.5213 69.4985 69.6924 70.3617 70.6895 71.0395 71.6843 72.2268 72.4773 72.9347 73.2258 73.5856 74.1060 74.9776 75.9888 76.4975 77.2850 77.7109 78.6910 80.3449 80.9591 81.2496 81.5521 81.9278 82.6288 83.1955 84.0868 84.6908 85.4162 85.7304 86.3028 86.6218 87.1594 87.4711 88.5920 89.3395 89.9258 90.3441 91.8442 92.2804 92.7890 93.7239 94.9201 95.9609 96.4112 97.3204 99.2021 100.0637 101.1852 103.1391 104.3545 106.2708 106.8548 109.3434 109.9193 111.1545 114.7692 119.9763 141.5379 150.0897 150.9668 151.4699 151.8894 151.9830 152.3577 153.3194 153.5342 153.9989 156.4340 156.6257 158.6711 161.7579 162.8206 163.1918 163.3813 163.6989 165.7018 165.8011 166.9073 167.4623 167.6676 169.8152 170.0595 170.6628 171.3013 171.5993 171.6806 172.5540 173.4480 181.4237 181.6508 184.2533 188.1383 192.6324 194.9918 195.7629 197.3762 199.4162 200.4992 200.6055 202.6319 203.8015 203.8908 205.5677 207.9968 208.9663 209.6350 210.0466 210.7850 211.3117 211.3571 211.5841 211.9719 213.2352 215.4623 216.1165 216.1578 217.1681 217.6963 219.0558 224.7339 225.9318 226.8177 227.3817 229.2196 229.8374 231.8448 233.9686 235.4676 235.7372 236.1135 237.2168 237.6626 237.8685 238.5516 247.3775 248.8037 262.5904 264.2160 268.0307 268.4145 477.2419 491.3026 495.4851 502.1532 507.1198 510.9303 558.0243 561.5163 668.9715 788.3308 792.8297 800.4460 1935.9316 1939.3586 2300.5691 10445.8384 10449.3875 12330.9792 2.0000000 0 1 2 3 4 5 6 P S P H H H H 0.577629 0.290687 0.425446 0.226488 0.248251 0.127031 0.104467 0 1 2 3 4 5 6 P S P H H H H 0.952896 0.661631 0.722427 -0.062800 -0.051520 -0.103032 -0.119602 0 1 2 3 4 5 6 P S P H H H H 14.4224 15.7093 14.5746 0.7735 0.7517 0.8730 0.8955 15.0000 16.0000 15.0000 1.0000 1.0000 1.0000 1.0000 0.5776 0.2907 0.4254 0.2265 0.2483 0.1270 0.1045 3.8633 2.8906 2.9104 0.9505 0.9427 0.9894 0.9905 3.8633 2.8906 2.9104 0.9505 0.9427 0.9894 0.9905 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.9126 0.1488 0.8891 0.8845 0.8678 0.9389 0.9432 0 1 0 2 0 3 0 4 1 2 2 5 2 6 -1081.890739849 -0.007307049 -1081.898046898224 0.48523 0.88658 1.37181 0.98781 -0.08521 0.90260 1.95968 -1.24679 0.71289 1.79018 4.55029