Orca 5.0.4 RELEASE 1 2 3 4 20s14p4d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 P Se P O H H H H 1 2 1 3 4 4 4 4 156.906922 AuxInfo=1/0/N:4,1,3,2/E:(2,3)/CRV:1.1,4.3/rA:8nPSe3PO1HHHH/rB:s1;s2;s2;s1;s1;s3;s3;/rC:-1.9026,-.7557,-.0193;.0734,.4775,.3374;1.7206,-1.0606,-.3566;.0323,1.592,-.8462;-1.4712,-1.9184,.6667;-1.5202,-1.2479,-1.2885;1.3525,-2.0598,.579;.9707,-1.6397,-1.4065; 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 253 RIJ-COSX (HFX calculated with COS-X)) on IntName H4OP2Se_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 76 Dim 406 ENuc 452.8145658164 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 2.226e-04 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.050 sec 15 34 15 8 1 1 1 1 156.906922 AuxInfo=1/0/N:4,1,3,2/E:(2,3)/CRV:1.1,4.3/rA:8nPSe3PO1HHHH/rB:s1;s2;s2;s1;s1;s3;s3;/rC:-1.9026,-.7557,-.0193;.0734,.4775,.3374;1.7206,-1.0606,-.3566;.0323,1.592,-.8462;-1.4712,-1.9184,.6667;-1.5202,-1.2479,-1.2885;1.3525,-2.0598,.579;.9707,-1.6397,-1.4065; 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 8 156.906922 AuxInfo=1/0/N:4,1,3,2/E:(2,3)/CRV:1.1,4.3/rA:8nPSe3PO1HHHH/rB:s1;s2;s2;s1;s1;s3;s3;/rC:-1.9026,-.7557,-.0193;.0734,.4775,.3374;1.7206,-1.0606,-.3566;.0323,1.592,-.8462;-1.4712,-1.9184,.6667;-1.5202,-1.2479,-1.2885;1.3525,-2.0598,.579;.9707,-1.6397,-1.4065; -3160.36070739 452.81456582 -3613.17527320 -5295.84420071 1682.66892751 -6318.36645534 3158.00574795 2.00074571 38.000019993046 38.000019993046 76.000039986092 -43.570306921797 -1.766962539476 -45.337269461273 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12469.9841 -2146.3030 -2146.2989 -1625.2714 -1455.8819 -1455.8794 -1455.8390 -543.3752 -233.1213 -194.9076 -194.9038 -173.6146 -173.5915 -173.4965 -140.3975 -140.3933 -140.3898 -140.3862 -140.3799 -140.3765 -68.3394 -68.3373 -68.2208 -68.1986 -68.1663 -31.7279 -23.6151 -21.4492 -19.6440 -14.2738 -13.9665 -13.4797 -13.0932 -12.2390 -11.1247 -10.3417 -8.8368 -8.7191 -0.1107 0.5999 1.3358 1.3615 2.1990 2.3858 2.6363 3.8606 4.2300 4.3292 4.6919 4.8921 5.0784 5.3262 5.7680 6.1723 6.5377 7.2173 7.3635 8.0848 8.2347 8.6330 8.7158 9.0606 9.3582 9.3863 10.5815 10.8337 11.6529 12.1460 12.3306 12.6803 12.7528 13.5032 14.1316 14.3247 15.0880 15.4170 15.7012 17.0541 17.6336 18.8445 19.1769 19.7228 19.8187 20.4193 20.8138 21.3010 21.4189 21.6759 22.4287 23.1821 23.3629 23.7349 23.9499 24.0503 24.3810 25.1948 25.5543 25.7134 26.0894 26.6347 26.9086 26.9924 27.5491 28.1694 28.3646 28.7538 29.2091 29.5125 30.2628 30.3882 30.4714 31.0259 31.3855 31.4746 31.9646 32.6772 33.1266 34.3251 34.7832 35.0391 35.1267 35.2461 36.1321 36.2775 37.1268 37.1854 38.1675 38.7509 38.9151 39.3377 39.7468 40.0719 40.9322 42.2215 42.5681 42.7234 42.9940 43.2636 44.6634 44.7655 46.1164 46.3910 47.6955 47.7627 48.4866 49.6036 50.2121 52.8652 53.6511 56.2703 56.4029 57.2552 57.7037 57.8170 58.4065 58.5049 59.0684 59.8681 59.9060 60.3424 61.5162 61.6607 62.0548 62.3886 62.7481 63.2711 64.0937 64.4951 64.7368 65.2753 66.0262 66.7801 67.2873 67.5511 68.1021 68.4156 68.8596 69.2275 69.9440 70.6618 70.9601 71.4420 71.6493 71.7697 72.2187 72.3082 72.9420 73.5199 74.0369 74.1734 75.1289 75.5510 75.8876 76.6527 77.0547 77.3818 77.6705 77.8862 78.2423 78.7306 79.1459 80.0123 81.1065 81.3727 81.7014 81.9214 82.3255 82.6641 83.2759 83.4664 83.4887 84.2032 84.6734 84.9265 85.1846 86.5064 86.7977 87.1407 87.5810 88.0759 88.9822 89.9672 90.8620 93.0656 93.2977 93.7981 94.3005 94.8574 95.2450 95.7864 96.3554 97.1250 97.6420 98.8810 100.1209 101.0805 101.8370 103.0309 103.2587 103.8389 104.0406 104.6341 105.5302 106.9198 107.0064 109.5297 109.8444 110.1671 111.8411 113.1001 114.1344 115.0668 115.6265 116.4059 116.5583 118.2355 118.3302 118.5815 121.2506 123.3836 124.2161 127.1896 127.7908 132.2857 139.7982 140.7329 142.6347 142.8839 149.9878 151.2543 152.6547 161.8666 161.9292 162.1153 162.4302 162.8464 162.9590 163.5828 163.8765 166.2239 168.1025 168.4217 168.4733 171.2389 171.4881 173.4795 173.7976 176.6875 176.7266 176.9260 176.9942 177.3411 178.1280 179.6404 180.4503 181.0103 182.1517 182.5994 182.9376 183.2539 183.9873 184.0645 189.9426 190.9184 192.1131 194.8792 203.7056 208.4577 209.2496 209.4197 209.5634 210.8224 211.3436 213.4072 213.6297 215.0495 216.2751 219.9582 220.4420 220.6530 221.1980 221.3062 222.1115 222.7135 223.1529 223.3999 225.7327 225.9067 226.5224 227.6135 228.2233 228.7177 231.0118 237.4093 237.7477 237.9786 238.0826 238.2662 239.4103 239.6965 239.8166 240.6418 240.8818 242.1412 242.2844 244.6381 245.6957 247.6174 247.9675 248.2731 248.6921 249.1577 250.7523 250.8635 251.0048 251.0173 253.9821 254.5697 262.9774 263.0990 266.7955 271.6582 271.9195 278.8426 279.1447 309.1852 309.2397 313.1292 313.7667 325.4742 325.6365 328.8846 338.2708 338.9522 345.6879 346.3308 352.6876 368.1694 373.9214 376.4442 389.6739 500.0222 502.2649 507.1814 509.2412 510.8397 511.0169 571.5225 573.9457 699.2506 851.3369 851.9183 852.5317 852.7081 853.8257 853.9282 859.0398 1322.5755 1949.5824 1951.7249 2246.7100 6930.0431 7631.0111 10459.1807 10462.6113 43721.9175 -0.0000000 0 1 2 3 4 5 6 7 P Se P O H H H H 0.069512 0.531779 0.076199 -0.695407 0.001271 0.011566 -0.001001 0.006081 0 1 2 3 4 5 6 7 P Se P O H H H H 0.347341 0.464970 0.346626 -0.404113 -0.190600 -0.185973 -0.190474 -0.187776 0 1 2 3 4 5 6 7 P Se P O H H H H 14.9305 33.4682 14.9238 8.6954 0.9987 0.9884 1.0010 0.9939 15.0000 34.0000 15.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.0695 0.5318 0.0762 -0.6954 0.0013 0.0116 -0.0010 0.0061 2.9878 3.4467 2.9864 1.6824 1.0086 1.0106 1.0095 1.0111 2.9878 3.4467 2.9864 1.6824 1.0086 1.0106 1.0095 1.0111 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9298 0.9755 0.9844 0.9300 1.5245 0.9758 0.9840 0 1 0 4 0 5 1 2 1 3 2 6 2 7 -3160.934704906 -0.010404459 -3160.945109364934 -1.21890 1.15610 -0.06280 -9.70762 7.93289 -1.77472 -4.50754 5.21659 0.70906 1.91216 4.86032