Orca 5.0.4 RELEASE 1 2 3 4 20s14p4d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 P Si F P H H H H 1 2 3 1 4 4 4 4 109.0314252 AuxInfo=1/0/N:3,2;1;4/CRV:2.1;2*1.2/rA:8nP2Si1FP2HHHH/rB:;s2;;s1;s1;s4;s4;/rC:-2.0128,-.5415,.0758;.0323,.2547,.1534;.09,1.8327,.2022;1.9206,-.7065,-.4306;-2.4755,.2415,1.1562;-1.7137,-1.7139,.8032;1.7188,-1.8486,.3749;2.7094,.0297,.4811; 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 246 RIJ-COSX (HFX calculated with COS-X)) on IntName FH4P2Si_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 56 Dim 387 ENuc 265.3426546423 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 1.533e-04 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.043 sec 15 14 9 15 1 1 1 1 109.0314252 AuxInfo=1/0/N:3,2;1;4/CRV:2.1;2*1.2/rA:8nP2Si1FP2HHHH/rB:;s2;;s1;s1;s4;s4;/rC:-2.0128,-.5415,.0758;.0323,.2547,.1534;.09,1.8327,.2022;1.9206,-.7065,-.4306;-2.4755,.2415,1.1562;-1.7137,-1.7139,.8032;1.7188,-1.8486,.3749;2.7094,.0297,.4811; 1 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 8 109.0314252 AuxInfo=1/0/N:3,2;1;4/CRV:2.1;2*1.2/rA:8nP2Si1FP2HHHH/rB:;s2;;s1;s1;s4;s4;/rC:-2.0128,-.5415,.0758;.0323,.2547,.1534;.09,1.8327,.2022;1.9206,-.7065,-.4306;-2.4755,.2415,1.1562;-1.7137,-1.7139,.8032;1.7188,-1.8486,.3749;2.7094,.0297,.4811; -1073.26997809 265.34265464 -1338.61263274 -2003.90698889 665.29435615 -2145.50743863 1072.23746054 2.00096296 27.999992184653 27.999992184653 55.999984369305 -23.858450633478 -1.190512495865 -25.048963129344 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2151.0970 -2151.0766 -1852.0687 -704.5710 -199.7464 -199.7278 -165.9373 -145.2506 -145.2322 -145.2295 -145.2237 -145.2108 -145.2052 -117.1740 -117.0252 -116.9369 -45.1060 -27.5385 -26.6865 -23.8659 -21.8181 -21.6826 -19.5894 -18.7105 -18.5563 -16.8669 -15.6367 -14.4411 -6.2377 -4.1360 -3.9988 -3.0095 -2.3353 -2.1911 -1.9928 -1.5500 -0.5314 -0.4605 -0.2921 -0.0315 0.3424 0.4732 1.1115 1.2649 1.8126 1.9203 1.9482 3.1159 3.3497 3.6243 3.8177 4.2541 4.5862 5.3287 5.3971 5.9676 5.9857 6.7177 7.3740 7.6578 7.8836 8.5083 8.8867 9.2416 9.3971 9.5046 10.0494 10.1409 11.0988 11.8468 13.1665 13.2080 13.4173 13.7687 13.9435 14.5350 14.5767 15.5189 15.6070 16.1780 16.7580 16.9217 17.1409 17.1580 17.4978 17.7427 18.4337 18.5497 19.1503 19.7986 19.8611 20.0554 20.4868 20.6843 20.7218 20.9466 22.1708 22.7739 22.9561 23.0769 23.8302 24.3741 24.5048 25.1803 25.4091 25.6672 26.1285 26.4991 26.7325 26.8731 26.9834 27.3355 28.5132 28.8042 29.7182 30.1412 30.5274 31.3825 32.4312 32.6411 32.7052 33.0101 33.9043 33.9784 34.9992 35.7677 35.9265 37.6958 37.9748 38.8430 39.6518 39.6909 40.1606 41.5963 43.5988 43.6381 45.5604 46.2795 46.2987 47.2524 47.5928 48.0251 48.7078 50.1583 50.3549 51.1233 51.2783 51.3019 51.6849 52.3276 53.1850 53.5249 53.7722 54.8308 55.0527 55.3763 55.3930 55.8359 56.1550 56.3890 56.9046 57.5225 57.9233 58.0896 58.3510 59.2903 59.7158 60.0724 60.2481 60.8953 61.0926 61.3594 62.1419 62.7336 63.2353 63.7447 64.3946 64.6830 65.3365 65.9503 66.9935 67.2026 67.2561 68.0112 68.5994 69.3551 69.4514 69.9467 70.0821 70.7280 71.3285 71.5081 71.7794 72.2484 72.6563 73.2709 73.9247 74.0347 75.0587 75.4636 75.9544 76.8704 77.1196 77.2771 77.9792 78.3045 78.8217 79.3953 80.0685 80.6720 80.7099 81.5286 81.8177 82.5265 84.3869 85.2297 85.6780 86.2777 87.5146 87.8458 89.0977 89.1957 89.9190 90.3552 91.0868 91.4285 93.1965 93.4172 94.4367 94.5002 96.2415 97.1737 97.2936 98.7940 99.9132 102.4165 102.5201 104.4539 104.9516 105.3591 105.8179 112.5235 112.6577 113.1123 113.2778 115.7692 116.3890 118.5808 120.1766 121.6085 123.9497 124.3154 126.6288 128.4542 135.4476 137.4095 142.7276 144.7477 151.4513 154.0505 155.3364 157.0011 157.0214 157.4440 157.5103 157.5427 158.1180 158.5922 158.9968 159.6874 162.3127 162.9333 163.0883 163.8942 163.9820 165.6445 167.9603 168.0715 168.3332 168.6053 168.6908 171.4241 171.5022 173.0524 173.1642 173.8939 174.3579 176.8328 176.9139 177.2166 177.2724 177.6561 177.7693 177.8263 178.9829 179.1027 183.6892 186.4606 186.8703 190.7170 190.7829 196.7807 199.8148 204.5892 204.7151 205.7053 206.1597 207.4229 207.7512 209.7478 210.0474 210.4164 210.7971 215.9424 216.0979 216.6620 216.7210 217.0202 217.3353 217.5675 217.6251 219.6795 220.0005 221.4913 221.7897 222.9369 223.3376 224.2071 224.6707 230.8909 231.1186 234.8753 234.9280 235.8955 236.3576 241.2322 241.6040 243.0678 243.1288 243.7092 243.8766 268.2194 268.5760 274.2393 274.3454 309.4909 312.7509 313.4963 313.5461 313.5587 313.5617 314.5237 315.0248 316.3559 316.7555 343.6795 343.9685 401.9386 402.1982 405.6405 406.0604 412.5299 414.1139 414.3660 433.3999 438.0306 439.3958 446.9538 449.4031 452.2924 460.6053 500.4285 500.4820 504.1176 504.5567 508.9793 511.1747 569.0178 569.4074 1496.4734 1591.7129 1946.8361 1947.2344 7812.8769 8651.7074 10457.7376 10458.4017 1.0000000 0 1 2 3 4 5 6 7 P Si F P H H H H 0.116597 0.794291 -0.313256 0.118207 0.080111 0.062101 0.062134 0.079816 0 1 2 3 4 5 6 7 P Si F P H H H H 0.684935 -0.221527 0.298577 0.684216 -0.107977 -0.115276 -0.114789 -0.108158 0 1 2 3 4 5 6 7 P Si F P H H H H 14.8834 13.2057 9.3133 14.8818 0.9199 0.9379 0.9379 0.9202 15.0000 14.0000 9.0000 15.0000 1.0000 1.0000 1.0000 1.0000 0.1166 0.7943 -0.3133 0.1182 0.0801 0.0621 0.0621 0.0798 3.1386 3.6302 1.1228 3.1369 1.0078 1.0060 1.0059 1.0078 3.1386 3.6302 1.1228 3.1369 1.0078 1.0060 1.0059 1.0078 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1713 0.9484 0.9472 1.1010 1.1697 0.9467 0.9488 0 1 0 4 0 5 1 2 1 3 3 6 3 7 -1073.622918024 -0.009705866 -1073.632623890808 0.22143 -0.16732 0.05411 -3.68529 2.71462 -0.97068 2.76217 -2.16943 0.59274 1.13863 2.89417