Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 10s7p1d 7s4p1d 10s7p1d 14s9p5d1f 14s9p5d1f 7s4p1d 4s1p 4s3p1d 3s2p1d 4s3p1d 5s3p2d1f 5s3p2d1f 3s2p1d 2s1p 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 Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Al Al Co Ni O O C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 5 2 2 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2065.7801759999966 AuxInfo=1/0/N:103;97;98;99;100;40,46,73,84,86,65,33,67,79,56,42,49,81,83,47,50,80,87,27,52,77,82,53,90,31,91,95,37,62,30,32,78,45,38,94,74,48,85,39,76,41,93,58,59,43,88,34,36,96,89,29,28,69,60,44,92,75,66,35,71,54,51,61,70,57,64,55,72,68,63,1,21,8,25,2,20,10,22,12,23,9,24,4,26,6,3,18,15,7,19,5,11,17,14,16,13;101;102/E:;;;;;(1,2,4,5)(3,6)(7,9)(8,10)(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)(60,61)(64,65)(66,67)(68,69)(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);;/CRV:;;;;;3-1,6-1,8-1,10-1,29.1,30.1,35.1,36.1;;/rA:135SiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiOOOO3OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO3OOOOOOOOOOOO3OOOOOOOOOOOOOOOOOOOO3OOAl5Al5CoNiOOCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;s12;s11s23;s5s12;s15;s4;s7;s8;s6s10;s3s6;s3s22;s3;s11;s2s8;s1;s4s8;s2;s4s10;s7s9;s5;s1;s10;s1s9;s2;s10;s5s11;s12;s9;s3s14;s13s19;s25;s13s15;s2s18;s15s20;s15s24;s14s17;s18;s13s16;s7s16;s21;s14s26;s8;s11s13;s9s18;s16s18;s6s17;s5s16;s1;s14;s4s17;s20s25;s23;s19;s25;s22;s20;s23;s20;s21;s21s24;s21;s22;s22s26;s19s23;s24;s26;s19s24;s25s26;s17;s6;s7s12;s30s56s65s74;s62s67s73s94;s62s94s98;s30s74s97s99;s99s100;s99s100;;s103;s103;s103;s103;s27;s31;s32;s33;s37;s38;s40;s42;s45;s46;s47;s49;s50;s52;s53;s77;s78;s79;s80;s81;s82;s83;s84;s86;s87;s90;s91;s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Density functional embedding theory OFF NL short-range parameter 6.400000 RI-approximation to the Coulomb term is turned on functions 5535 IntName coni_rc1_ms1 HFTyp UHF Charge 0 Mult 2 NEL 1059 Dim 1748 ENuc 45852.3165547599 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.996e-03 Time for diagonalization 0.497 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.374 sec Total time needed 0.892 sec 0 2 QMMM pbe d3bj def2-svp maxcore 1800 -16364.614443701297 2065.7801759999966 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463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 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35.5572 35.6794 35.7253 35.7940 36.1547 36.2050 36.2963 36.3146 36.4393 36.4710 36.6103 36.6239 36.6757 36.7179 36.7792 36.8797 36.9591 37.0359 37.0406 37.0736 37.1252 37.1378 37.2502 37.2868 37.3563 37.3985 37.4291 37.4641 37.5137 37.6038 37.6901 37.7483 37.9013 37.9528 38.0974 38.1459 38.2268 38.4053 38.4517 38.5290 38.7153 38.7619 38.7875 39.0705 39.2539 39.3150 39.7766 39.9423 40.2047 40.3569 40.4908 41.0364 41.2213 41.3611 42.8525 44.6667 48.0616 48.3085 48.3473 48.4330 48.4459 48.4985 48.7535 48.8385 48.9208 49.0134 49.0383 49.0774 49.0840 49.1901 49.2920 49.3793 49.4198 49.4430 49.4456 49.4719 49.7473 49.7908 49.8980 49.9405 49.9464 49.9771 50.1080 50.2350 50.3476 50.8090 50.8988 58.3772 58.4436 58.5203 58.5826 58.6234 58.6556 58.7091 58.7427 58.8030 58.8614 58.9425 59.0115 59.0238 59.0756 59.0834 59.0916 59.1116 59.1480 59.1925 59.2143 59.2334 59.2449 59.2579 59.2738 59.3132 59.3310 59.3526 59.3830 59.4142 59.4395 59.4745 59.4796 59.5189 59.5438 59.5613 59.5896 59.6067 59.6509 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65.3563 65.3873 65.5850 65.6586 65.8036 65.8285 65.8920 65.9328 66.0627 66.0720 66.1220 66.2048 66.2794 66.2910 66.4160 66.5010 66.5429 66.7852 66.8461 66.9672 66.9887 67.1825 67.2589 67.2639 67.3416 67.4880 67.7594 67.8115 67.8747 68.1722 68.2069 68.2701 68.2842 68.3828 68.4579 68.5026 68.6039 68.6708 68.7613 68.8333 68.8870 68.9213 68.9349 69.2337 69.2733 69.3482 69.3969 69.4306 69.4863 69.5008 69.5647 69.5881 69.6254 69.6474 69.6777 69.7111 69.7590 69.8246 69.8301 69.8512 69.8777 69.8836 69.9405 69.9672 70.0074 70.0419 70.2206 70.2280 70.2725 70.3026 70.3742 70.3970 70.4919 70.5614 70.5935 70.6474 70.7197 70.7646 70.8017 70.8297 70.9426 71.2189 71.2903 71.3407 71.3519 71.3937 71.4386 71.5478 71.6471 71.7347 71.8047 71.8495 71.9962 72.1186 72.2889 72.3752 72.4553 72.5669 72.7230 72.8604 72.8887 72.9966 73.0325 73.1374 73.2017 73.5185 73.5914 73.7844 73.8947 73.9767 74.1640 74.2348 74.3618 74.5596 74.6775 74.9659 75.1653 75.2159 75.2824 75.4204 75.6507 75.6774 75.7032 75.8185 75.9370 75.9874 76.1334 76.1742 76.2895 76.3453 76.4518 76.4725 76.6786 76.6957 76.7539 76.7583 76.8223 76.9291 76.9641 77.0595 77.2623 77.3040 77.4340 77.5077 77.6148 77.6422 77.6653 77.7100 77.7551 77.8462 77.9171 77.9829 78.0421 78.1194 78.2507 78.3144 78.4198 78.4989 78.6089 78.6197 78.6653 78.7514 78.7676 78.9145 78.9612 79.1736 79.2131 79.2452 79.3063 79.4193 79.5177 79.5657 79.7469 79.8357 80.0921 88.0755 88.2775 88.6377 88.7192 88.8709 88.8819 88.8929 89.0760 89.2512 89.2586 89.3739 89.3850 89.4097 89.4801 89.5124 89.6180 89.6326 89.6957 89.7526 89.8603 89.9002 89.9712 89.9871 90.1967 90.2842 90.4687 90.4866 90.5398 117.3594 117.7820 118.1881 118.6257 119.0324 121.5399 122.6269 136.5211 136.7787 136.8767 137.0371 137.3396 138.5484 139.1241 UP 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 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