Orca 5.0.4 RELEASE 1 2 3 4 24s20p10d4f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 11s7p4d4f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Se P C C C C H H H H H H H H H H H 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 157.97656099999995 AuxInfo=1/0/N:4,6,3,5,2,1/E:(1,2)(3,4)/rA:17nSePCCCCHHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:.1678,1.2827,.4922;-.1348,-.5374,-.5086;-1.6675,-.9744,-1.332;-2.4904,-1.9021,-.3961;1.214,-1.7071,-.3698;2.3967,-1.2666,.4861;-1.1267,1.8345,.0691;-1.3791,-1.4965,-2.2531;-2.2141,-.0682,-1.6027;-1.9842,-2.8381,-.1705;-3.3954,-2.1499,-.9542;-2.7935,-1.4106,.5251;.7494,-2.6395,-.0102;1.5034,-1.9171,-1.414;2.902,-.3865,.0897;2.1276,-1.1127,1.5302;3.1279,-2.0749,.4682; 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 426 RIJ-COSX (HFX calculated with COS-X)) on IntName C4H11PSe_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 82 Dim 717 ENuc 541.0058018815 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 5.346e-05 Time for diagonalization 0.135 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.101 sec Total time needed 0.239 sec 34 15 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 157.97656099999995 AuxInfo=1/0/N:4,6,3,5,2,1/E:(1,2)(3,4)/rA:17nSePCCCCHHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:.1678,1.2827,.4922;-.1348,-.5374,-.5086;-1.6675,-.9744,-1.332;-2.4904,-1.9021,-.3961;1.214,-1.7071,-.3698;2.3967,-1.2666,.4861;-1.1267,1.8345,.0691;-1.3791,-1.4965,-2.2531;-2.2141,-.0682,-1.6027;-1.9842,-2.8381,-.1705;-3.3954,-2.1499,-.9542;-2.7935,-1.4106,.5251;.7494,-2.6395,-.0102;1.5034,-1.9171,-1.414;2.902,-.3865,.0897;2.1276,-1.1127,1.5302;3.1279,-2.0749,.4682; 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 8 157.97656099999995 AuxInfo=1/0/N:4,6,3,5,2,1/E:(1,2)(3,4)/rA:17nSePCCCCHHHHHHHHHHH/rB:s1;s2;s3;s2;s5;s1;s3;s3;s4;s4;s4;s5;s5;s6;s6;s6;/rC:.1678,1.2827,.4922;-.1348,-.5374,-.5086;-1.6675,-.9744,-1.332;-2.4904,-1.9021,-.3961;1.214,-1.7071,-.3698;2.3967,-1.2666,.4861;-1.1267,1.8345,.0691;-1.3791,-1.4965,-2.2531;-2.2141,-.0682,-1.6027;-1.9842,-2.8381,-.1705;-3.3954,-2.1499,-.9542;-2.7935,-1.4106,.5251;.7494,-2.6395,-.0102;1.5034,-1.9171,-1.414;2.902,-.3865,.0897;2.1276,-1.1127,1.5302;3.1279,-2.0749,.4682; -2899.70437383 541.00580188 -3440.71017571 -5071.75460082 1631.04442511 -5797.04616997 2897.34179613 2.00081543 41.000030385289 41.000030385289 82.000060770578 -41.041847109512 -1.789187959552 -42.831035069064 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 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 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 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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 -12479.7525 -2159.1427 -1635.1443 -1465.7458 -1465.7456 -1465.7098 -305.4219 -305.3392 -303.4621 -303.1374 -242.9619 -207.6032 -183.4419 -183.3935 -183.3621 -153.1574 -153.0876 -153.0674 -78.1337 -78.0921 -78.0884 -78.0099 -77.9981 -37.1102 -35.1316 -34.7150 -31.4662 -30.4055 -28.1156 -25.2528 -25.1665 -24.8503 -23.5819 -23.1326 -22.6855 -22.3262 -21.7017 -21.3868 -21.2110 -20.8875 -20.3754 -12.1011 -9.0398 -7.8758 -6.7903 -6.4580 -5.6219 -5.4555 -5.1716 -4.5112 -4.4753 -4.0510 -3.9691 -3.7210 -3.5627 -3.3197 -3.0862 -2.9669 -2.5844 -2.2968 -2.2519 -2.1079 -1.9544 -1.5633 -1.4636 -1.4385 -1.1807 -1.0949 -0.7882 -0.5068 -0.2585 0.3706 0.5165 1.0061 1.2935 1.3578 1.5378 1.8444 2.0039 2.4060 2.6688 2.7458 3.1026 3.2569 3.2964 3.6075 3.7096 4.1110 4.2604 4.4958 4.6365 4.7184 5.1160 5.5323 5.9115 6.2174 6.3769 7.1661 7.6312 7.7798 8.1367 8.3144 8.5123 8.9795 9.3491 9.8773 10.0259 10.3110 10.4156 10.4939 10.7826 11.0012 11.6603 12.1802 12.3885 12.6245 12.8500 12.9719 13.2437 13.6315 13.7507 14.0758 14.4024 14.5736 14.7655 15.3420 15.8514 15.9429 16.0209 16.1175 16.6499 16.7798 16.8147 17.0849 17.1276 17.2526 17.4717 17.6879 17.8935 18.0375 18.4648 18.6777 18.7889 19.0398 19.3374 19.6332 20.2026 20.4032 20.4689 20.5312 20.9673 21.1321 21.2636 21.5483 21.7642 21.8408 22.1029 22.4660 22.6061 23.0647 23.3751 23.4678 23.7585 24.1621 24.8397 25.2201 25.3382 25.6239 25.9770 26.2567 26.4473 26.6872 26.9388 27.1817 27.8023 27.9771 28.2016 28.8702 29.0807 29.3457 29.8118 29.9641 30.6446 30.7627 31.0251 31.6924 32.1598 32.2116 32.4374 32.7262 33.0660 33.8941 34.0850 34.2086 34.4152 34.8864 35.0490 35.5166 35.9425 36.0966 36.5743 37.9172 38.4094 38.6261 39.2137 39.4659 40.0515 40.9082 42.8538 43.0256 43.9530 44.0109 44.1120 45.0072 45.4744 45.7380 46.2839 46.5374 46.7830 47.2212 47.4044 48.1967 48.2601 48.5068 48.6076 49.0182 49.5721 49.7579 50.1229 50.2628 50.6042 50.8739 51.1770 51.3304 51.3628 51.7508 51.8437 52.1114 52.3200 52.6294 52.7660 52.9774 53.3079 53.5104 53.7465 53.9610 54.0203 54.4545 54.6618 54.8521 55.0537 55.2898 55.3594 55.8504 56.3128 56.5686 56.8570 57.0508 57.3556 57.4377 57.7049 58.0630 58.3037 58.6041 59.0061 59.3465 59.7707 60.2789 60.5636 60.8955 61.0059 61.2634 61.6885 62.1968 62.6730 62.8151 62.9713 63.5134 63.7390 64.3458 64.4482 64.5953 64.9690 65.4167 65.5767 65.8811 66.1426 66.2984 66.3731 67.2070 67.2819 67.5833 67.6938 68.0956 68.1719 68.5805 68.8073 68.9928 69.3255 69.6320 69.7587 70.2971 70.5857 70.9643 71.3467 71.5146 71.7134 72.1541 72.3547 72.4764 72.9482 73.0901 73.4222 73.5642 73.8291 74.2199 74.6084 74.6723 75.0405 75.4746 75.7473 76.1911 76.4123 76.8425 77.0102 77.3503 77.9390 78.6778 79.0490 79.3641 79.4478 80.1907 80.4887 80.8689 81.0258 81.2201 81.4917 81.9043 82.2000 82.5026 83.0276 83.1136 83.4690 83.8479 84.1990 85.0685 85.2184 85.4953 85.7868 86.0763 86.6435 87.0568 87.4850 87.7830 88.2756 88.6595 89.1079 89.4519 89.6446 90.6213 90.9653 91.6194 92.1712 92.5170 92.7285 93.5275 93.8554 95.2374 95.4900 96.4516 96.5849 97.2210 97.6619 97.9253 98.6307 99.2891 100.0147 100.3161 100.5840 102.1305 102.2379 102.4081 102.5732 102.6852 102.9713 103.4010 103.6864 103.8965 104.5922 105.0376 106.1668 106.4369 107.5840 108.1782 110.6068 111.3613 112.1953 112.2545 114.6045 115.1923 115.4791 117.3360 121.3456 121.5538 121.9735 123.1025 125.6033 126.7400 129.4178 130.0826 134.9377 135.4385 136.4755 137.1669 137.4367 138.2853 139.0191 140.1058 143.8711 144.1304 145.0042 145.5964 145.7237 146.9596 148.2248 148.4174 149.0680 149.5639 150.5729 151.8634 152.0670 152.4191 153.0389 153.3769 153.5656 154.2424 154.3185 154.9398 155.1121 155.7985 156.0705 156.6721 156.9305 157.4123 157.6685 157.9530 158.1744 158.2580 158.3931 158.8584 159.2225 159.4055 159.7838 159.9807 160.3621 160.7179 160.8917 161.2604 161.9601 162.4451 162.8063 163.7971 163.9869 164.3040 164.6753 164.9067 165.2778 165.7904 166.1067 166.5197 166.7050 166.7866 167.1049 167.2325 167.9487 168.2302 168.4921 169.1728 169.4349 169.7830 170.1196 170.8157 171.0513 171.2921 171.6733 172.0309 172.1658 172.8353 173.0215 173.2733 173.5743 174.3526 174.5332 175.0694 175.5520 175.9917 176.2064 176.5287 177.9288 178.5344 178.6232 179.4049 179.7539 179.8108 180.0523 180.2271 180.6188 180.9224 181.5025 182.5564 183.2735 183.5694 185.5757 186.4652 186.9083 187.2425 187.7653 188.0718 189.7047 190.2248 190.9546 191.7245 192.4654 192.8113 193.2646 193.9849 194.4484 194.9720 195.9707 196.1336 196.9453 197.5071 198.0727 199.2078 199.2841 199.3771 199.7557 200.8081 200.9122 201.0352 201.1116 201.8026 202.2731 202.4663 202.6675 203.4747 203.6136 203.7657 204.0382 204.3404 204.6250 205.1590 205.3447 206.1718 206.3117 206.9891 207.4414 207.5007 208.2127 208.2437 208.4352 208.5758 209.2540 209.6743 209.9854 210.2982 210.6008 210.8527 211.3290 211.6797 211.9572 212.0772 212.2113 212.7319 213.1719 213.9176 214.9969 215.5686 215.6646 216.5133 217.3962 217.6393 219.4389 220.2942 220.4455 222.3602 222.5175 222.5476 223.4493 223.8903 224.1139 224.2383 224.3029 224.5674 224.7766 225.0516 225.5136 225.9898 226.2808 226.4150 226.5964 227.0505 227.4444 227.6506 227.8950 228.0893 228.5329 228.6154 229.2322 229.5163 229.7887 229.9228 230.1682 230.3018 230.3957 230.8145 231.0718 231.4587 232.7108 232.8659 233.5832 233.9816 235.0231 235.4705 236.5323 237.2456 237.3184 237.7226 238.4566 238.8751 239.1636 239.2569 240.0025 241.1402 241.5996 241.8441 242.8686 243.5370 244.0214 244.2465 244.9890 245.3176 245.9190 246.1061 246.1944 247.3791 249.7423 253.8791 256.6092 258.8571 262.8300 262.9330 263.1054 263.6193 264.1927 264.5344 265.5033 266.0093 266.9498 267.2896 267.9445 268.1565 268.5261 269.0344 269.2674 269.4537 269.5097 270.8846 271.9959 274.8857 275.1173 276.4295 278.1141 280.4068 280.9812 283.9171 284.0764 286.8471 287.1526 321.0638 321.8337 325.8369 326.0499 327.8551 329.6018 348.5188 349.7972 352.6727 360.6580 361.3189 366.4720 369.6145 484.3289 509.0445 520.3719 567.5527 690.0827 792.5390 793.1487 798.6199 799.7965 841.2608 841.6684 842.0628 842.2360 843.3882 845.1977 849.2264 1945.0662 2237.7257 4055.7127 4056.3831 4061.7864 4063.1142 7622.0886 10459.9227 43713.9003 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Se P C C C C H H H H H H H H H H H 0.455330 0.577173 -0.085075 -0.114967 -0.098099 -0.109767 0.158643 0.144788 0.131809 0.090121 0.144979 0.097851 0.148419 0.147277 0.083721 0.088253 0.139544 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Se P C C C C H H H H H H H H H H H 1.059028 0.702209 0.052300 0.294122 0.034307 0.266358 -0.143976 -0.013730 -0.025525 -0.044474 -0.014923 -0.044852 -0.007945 -0.004955 -0.045107 -0.045540 -0.017297 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Se P C C C C H H H H H H H H H H H 33.5447 14.4228 6.0851 6.1150 6.0981 6.1098 0.8414 0.8552 0.8682 0.9099 0.8550 0.9021 0.8516 0.8527 0.9163 0.9117 0.8605 34.0000 15.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4553 0.5772 -0.0851 -0.1150 -0.0981 -0.1098 0.1586 0.1448 0.1318 0.0901 0.1450 0.0979 0.1484 0.1473 0.0837 0.0883 0.1395 2.8251 4.1175 3.8556 3.8615 3.8597 3.8619 0.9942 0.9849 0.9875 0.9968 0.9902 0.9938 0.9844 0.9821 0.9893 0.9894 0.9986 2.8251 4.1175 3.8556 3.8615 3.8597 3.8619 0.9942 0.9849 0.9875 0.9968 0.9902 0.9938 0.9844 0.9821 0.9893 0.9894 0.9986 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.7464 0.9489 0.9981 1.0102 0.9123 0.9100 0.9295 0.9596 0.9401 0.9580 0.9550 0.9004 0.8916 0.9573 0.9590 0.9511 0 1 0 6 1 2 1 4 2 3 2 7 2 8 3 9 3 10 3 11 4 5 4 12 4 13 5 14 5 15 5 16 -2900.412863444 -0.013739002 -2900.426602445811 -3.93490 3.20325 -0.73165 -26.09348 24.49818 -1.59530 -8.10144 6.97495 -1.12649 2.08549 5.30090