Orca 5.0.4 RELEASE 1 2 3 4 24s20p10d4f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 11s7p4d4f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 Se P O H H H 1 2 3 4 4 4 125.93316099999998 AuxInfo=1/0/N:3,2,1/CRV:1.1,3.3/rA:6nSe3PO1HHH/rB:s1;s1;s1;s2;s2;/rC:.5084,.2854,-.0824;-1.8029,-.198,-.0441;1.208,-1.1274,.3194;.4098,1.0873,1.178;-1.7942,-.5934,1.3129;-2.2136,1.1275,.2488; 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 191 RIJ-COSX (HFX calculated with COS-X)) on IntName H3OPSe_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 306 ENuc 266.0991979575 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 2.505e-04 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.024 sec 34 15 8 1 1 1 125.93316099999998 AuxInfo=1/0/N:3,2,1/CRV:1.1,3.3/rA:6nSe3PO1HHH/rB:s1;s1;s1;s2;s2;/rC:.5084,.2854,-.0824;-1.8029,-.198,-.0441;1.208,-1.1274,.3194;.4098,1.0873,1.178;-1.7942,-.5934,1.3129;-2.2136,1.1275,.2488; 0 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 8 125.93316099999998 AuxInfo=1/0/N:3,2,1/CRV:1.1,3.3/rA:6nSe3PO1HHH/rB:s1;s1;s1;s2;s2;/rC:.5084,.2854,-.0824;-1.8029,-.198,-.0441;1.208,-1.1274,.3194;.4098,1.0873,1.178;-1.7942,-.5934,1.3129;-2.2136,1.1275,.2488; -2818.67094261 266.09919796 -3084.77014057 -4450.39456384 1365.62442327 -5635.26500810 2816.59406549 2.00073737 30.000007263438 30.000007263438 60.000014526876 -36.443692868737 -1.421770544074 -37.865463412810 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 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 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 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0.0000 0.0000 0.0000 -12470.0926 -2146.3434 -1625.3936 -1456.0156 -1455.9838 -1455.9720 -543.4233 -233.2494 -194.9486 -173.7474 -173.7204 -173.6297 -140.4376 -140.4302 -140.4223 -68.4844 -68.4611 -68.3567 -68.3311 -68.2957 -31.7762 -23.4387 -20.5295 -14.9159 -13.9604 -13.3770 -12.3704 -10.7320 -9.6616 -8.9852 0.2249 0.8542 1.5046 1.9995 2.4865 3.9517 4.2074 4.7920 5.2142 5.4884 5.6905 6.6712 6.8249 7.9456 8.0948 8.3163 8.9700 9.2930 9.8245 10.6246 11.6007 12.3449 12.5333 13.1538 13.5318 13.6986 15.4867 16.4639 17.8361 18.0128 18.9652 19.4244 20.0437 20.2134 21.6221 21.8606 22.5866 23.1810 23.6309 24.4373 24.8920 25.6983 25.8763 26.3633 27.0458 27.4198 28.4845 28.8307 29.4246 29.9964 30.2455 30.7988 31.1781 31.8025 32.1758 32.5761 32.9611 34.1463 34.9716 35.1408 36.2319 36.9794 37.7447 38.5714 38.8747 39.2510 39.7410 41.3881 42.2296 42.6323 43.5607 43.9476 44.4317 44.8127 45.7096 47.0536 47.5853 50.9542 52.4624 53.3735 56.0383 56.6751 57.3725 57.5111 58.6334 59.1286 59.7032 59.9786 60.6713 62.2220 63.2394 63.4856 63.6741 64.0315 65.5459 66.4190 66.9817 67.5092 68.1735 68.7764 68.9725 69.6367 69.9523 70.5321 71.3041 71.7119 72.0353 72.8993 73.7164 74.3706 75.0726 75.2989 75.7592 76.7374 77.0804 78.2061 79.1937 79.6937 80.5953 81.3728 82.2961 82.8193 83.4076 83.7237 84.5461 85.7313 86.6601 86.8841 87.6208 89.9149 90.7773 91.1671 92.0355 92.8388 93.7427 94.8247 95.6836 96.0930 97.1731 98.4597 98.8091 101.6311 103.0648 103.6592 104.0543 105.4404 106.7472 109.2819 109.8399 110.9326 112.2779 114.5236 114.9440 115.7082 116.2290 117.3810 121.0796 122.0228 124.3196 126.0718 126.8250 131.5652 134.9188 139.6092 140.3199 142.0950 149.1950 149.8382 151.3612 161.7072 161.9530 162.2943 162.6795 163.0109 163.7768 166.5203 168.3879 169.2970 170.7033 171.4098 173.3812 175.2430 176.7154 177.1601 177.5410 178.6611 180.5896 180.8525 181.6071 181.9789 182.8907 183.4299 185.7767 189.9723 192.9486 203.9870 209.0560 209.1136 210.8592 213.2081 214.1128 214.8055 217.1981 220.3302 221.0731 221.2790 221.8279 222.4617 223.1233 223.6907 226.5279 227.9179 228.6695 231.3805 235.4733 235.6560 237.5267 237.7408 238.1973 238.8088 239.6626 240.7413 243.9359 245.0908 247.2122 247.4487 247.8273 247.8994 248.4710 250.8494 251.0015 251.0215 251.2673 253.8036 254.4191 262.3270 262.9656 266.1384 271.5354 278.5694 281.2777 309.1982 309.2991 313.1010 314.3604 325.4801 325.9823 328.4690 338.0790 339.0858 345.8017 346.1446 352.8680 368.7960 372.9709 378.0446 388.8194 500.8847 507.1752 510.7554 572.0786 698.8798 850.9896 851.7087 853.1906 853.6590 854.2978 856.7447 861.1445 1321.7728 1950.0427 2246.2982 6929.1375 7630.6322 10459.9265 43721.3130 0.0000000 0 1 2 3 4 5 Se P O H H H 0.600954 0.060751 -0.689665 0.003408 0.024857 -0.000305 0 1 2 3 4 5 Se P O H H H 0.641375 0.352176 -0.408990 -0.212815 -0.182162 -0.189584 0 1 2 3 4 5 Se P O H H H 33.3990 14.9392 8.6897 0.9966 0.9751 1.0003 34.0000 15.0000 8.0000 1.0000 1.0000 1.0000 0.6010 0.0608 -0.6897 0.0034 0.0249 -0.0003 3.4352 2.9744 1.6775 0.9786 1.0069 1.0062 3.4352 2.9744 1.6775 0.9786 1.0069 1.0062 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9306 1.5511 0.9243 0.9869 0.9739 0 1 0 2 0 3 1 4 1 5 -2819.160733267 -0.005579775 -2819.166313041719 -6.97696 5.94249 -1.03447 -1.25461 2.65711 1.40251 3.46203 -3.37113 0.09090 1.74511 4.43572