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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 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
|
Primary working directories : /lustre/scratch/tmp/pbs.6489172.nova
Secondary working directories : /lustre/scratch/tmp/pbs.6489172.nova
Wavefunction directory : /home/langner/wfu/
Main file repository : /lustre/scratch/tmp/pbs.6489172.nova/
SHA1 : c18f7d37f9f045f75d4f3096db241dde02ddca0a
ARCHNAME : Linux/x86_64
FC : /usr/local/intel/13.1-5/composer_xe_2013.5.192/bin/intel64/ifort
FCVERSION : 13.1.3
BLASLIB : -L/usr/local/intel/13.1-5/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
id : dmwwroc
Nodes nprocs
wn719 1
Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=6; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,divinylbenzene sp scf
gprint,basis,orbital
basis=sto-3g
symmetry,nosym
geometry={angstrom;
q1
c 1 cxx2
c 1 cxx3 2 60.000
c 1 cxx4 3 60.000 2 180.000
c 1 cxx2 4 60.000 3 180.000
c 1 cxx3 5 60.000 4 180.000
c 1 cxx4 6 60.000 5 180.000
c 2 cc8 3 ccc8 4 180.000
c 5 cc8 6 ccc8 7 180.000
h 7 hc10 2 hcc10 1 180.000
h 4 hc10 5 hcc10 1 180.000
h 3 hc12 2 hcc12 1 180.000
h 6 hc12 5 hcc12 1 180.000
c 8 cc14 2 ccc14 3 180.000
c 9 cc14 5 ccc14 6 180.000
h 8 hc16 2 hcc16 3 0.000
h 9 hc16 5 hcc16 6 0.000
h 15 hc18 9 hcc18 5 180.000
h 14 hc18 8 hcc18 2 180.000
h 15 hc20 9 hcc20 5 0.000
h 14 hc20 8 hcc20 2 0.000
}
cxx2= 1.430000
cxx3= 1.403000
cxx4= 1.409000
cc8= 1.450000
ccc8= 120.000
hc10= 1.097000
hcc10= 120.000
hc12= 1.098720
hcc12= 120.000
cc14= 1.342300
ccc14= 120.000
hc16= 1.100000
hcc16= 120.000
hc18= 1.096600
hcc18= 109.471
hc20= 1.095900
hcc20= 126.000
hf
orbprint,9999
pop
{matrop
load,s
print,s}
Variables initialized (774), CPU time= 0.01 sec
Commands initialized (547), CPU time= 0.00 sec, 516 directives.
Default parameters read. Elapsed time= 0.09 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked 19 Sep 2013 14:11:18
**********************************************************************************************************************************
LABEL * divinylbenzene sp scf
Linux-2.6.18-348.3.1.el5/wn719(x86_64) 64 bit serial version DATE: 21-Mar-14 TIME: 05:52:10
**********************************************************************************************************************************
SHA1: c18f7d37f9f045f75d4f3096db241dde02ddca0a
**********************************************************************************************************************************
Variable memory set to 8000000 words, buffer space 230000 words
SETTING BASIS = STO-3G
ZSYMEL=NOSYM
SETTING CXX2 = 1.43000000
SETTING CXX3 = 1.40300000
SETTING CXX4 = 1.40900000
SETTING CC8 = 1.45000000
SETTING CCC8 = 120.00000000
SETTING HC10 = 1.09700000
SETTING HCC10 = 120.00000000
SETTING HC12 = 1.09872000
SETTING HCC12 = 120.00000000
SETTING CC14 = 1.34230000
SETTING CCC14 = 120.00000000
SETTING HC16 = 1.10000000
SETTING HCC16 = 120.00000000
SETTING HC18 = 1.09660000
SETTING HCC18 = 109.47100000
SETTING HC20 = 1.09590000
SETTING HCC20 = 126.00000000
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S STO-3G selected for orbital group 1
Library entry C P STO-3G selected for orbital group 1
Library entry H S STO-3G selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Asymmetric top
Rotational constants: 4.5175466 0.7291342 0.6278060 GHz (calculated with average atomic masses)
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 -2.651107280 0.523546276 0.000000000
2 C 6.00 -0.855682112 2.509407165 0.000000000
3 C 6.00 1.752833457 2.004280937 0.000000000
4 C 6.00 2.651107280 -0.523546276 0.000000000
5 C 6.00 0.855682112 -2.509407165 0.000000000
6 C 6.00 -1.752833457 -2.004280937 0.000000000
7 C 6.00 -5.330164754 1.098711387 0.000000000
8 C 6.00 5.330164754 -1.098711387 0.000000000
9 H 1.00 -3.097427693 -3.582101561 0.000000000
10 H 1.00 3.097427693 3.582101561 0.000000000
11 H 1.00 -1.493258825 4.485371268 0.000000000
12 H 1.00 1.493258825 -4.485371268 0.000000000
13 C 6.00 -7.031309065 -0.782868538 0.000000000
14 C 6.00 7.031309065 0.782868538 0.000000000
15 H 1.00 -5.968484239 3.076977473 0.000000000
16 H 1.00 5.968484239 -3.076977473 0.000000000
17 H 1.00 8.943815173 -0.015027805 0.000000000
18 H 1.00 -8.943815173 0.015027805 0.000000000
19 H 1.00 6.604866888 2.809438193 0.000000000
20 H 1.00 -6.604866888 -2.809438193 0.000000000
Bond lengths in Bohr (Angstrom)
1- 2 2.677161745 1- 6 2.682686392 1- 7 2.740102891 2- 3 2.656973085 2-11 2.076279895
( 1.416692980) ( 1.419616498) ( 1.450000000) ( 1.406009602) ( 1.098720000)
3- 4 2.682686392 3-10 2.073029566 4- 5 2.677161745 4- 8 2.740102891 5- 6 2.656973085
( 1.419616498) ( 1.097000000) ( 1.416692980) ( 1.450000000) ( 1.406009602)
5-12 2.076279895 6- 9 2.073029566 7-13 2.536579386 7-15 2.078698745 8-14 2.536579386
( 1.098720000) ( 1.097000000) ( 1.342300000) ( 1.100000000) ( 1.342300000)
8-16 2.078698745 13-18 2.072273676 13-20 2.070950867 14-17 2.072273676 14-19 2.070950867
( 1.100000000) ( 1.096600000) ( 1.095900000) ( 1.096600000) ( 1.095900000)
Bond angles
1- 2- 3 121.15746356 1- 2-11 120.00000000 1- 6- 5 120.52228233 1- 6- 9 120.00000000
1- 7-13 120.00000000 1- 7-15 120.00000000 2- 1- 6 118.32025410 2- 1- 7 120.00000000
2- 3- 4 120.52228233 2- 3-10 119.47771767 3- 2-11 118.84253644 3- 4- 5 118.32025410
3- 4- 8 121.67974590 4- 3-10 120.00000000 4- 5- 6 121.15746356 4- 5-12 120.00000000
4- 8-14 120.00000000 4- 8-16 120.00000000 5- 4- 8 120.00000000 5- 6- 9 119.47771767
6- 1- 7 121.67974590 6- 5-12 118.84253644 7-13-18 109.47100000 7-13-20 126.00000000
8-14-17 109.47100000 8-14-19 126.00000000 13- 7-15 120.00000000 14- 8-16 120.00000000
17-14-19 124.52900000 18-13-20 124.52900000
BASIS DATA
Nr Sym Nuc Type Exponents Contraction coefficients
1.1 A 1 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
2.1 A 1 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
3.1 A 1 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
4.1 A 1 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
5.1 A 1 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
6.1 A 2 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
7.1 A 2 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
8.1 A 2 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
9.1 A 2 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
10.1 A 2 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
11.1 A 3 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
12.1 A 3 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
13.1 A 3 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
14.1 A 3 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
15.1 A 3 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
16.1 A 4 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
17.1 A 4 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
18.1 A 4 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
19.1 A 4 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
20.1 A 4 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
21.1 A 5 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
22.1 A 5 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
23.1 A 5 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
24.1 A 5 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
25.1 A 5 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
26.1 A 6 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
27.1 A 6 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
28.1 A 6 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
29.1 A 6 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
30.1 A 6 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
31.1 A 7 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
32.1 A 7 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
33.1 A 7 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
34.1 A 7 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
35.1 A 7 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
36.1 A 8 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
37.1 A 8 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
38.1 A 8 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
39.1 A 8 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
40.1 A 8 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
41.1 A 9 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
42.1 A 10 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
43.1 A 11 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
44.1 A 12 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
45.1 A 13 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
46.1 A 13 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
47.1 A 13 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
48.1 A 13 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
49.1 A 13 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
50.1 A 14 1s 71.616837 0.154329
13.045096 0.535328
3.530512 0.444635
51.1 A 14 1s 2.941249 -0.099967
0.683483 0.399513
0.222290 0.700115
52.1 A 14 2px 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
53.1 A 14 2py 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
54.1 A 14 2pz 2.941249 0.155916
0.683483 0.607684
0.222290 0.391957
55.1 A 15 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
56.1 A 16 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
57.1 A 17 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
58.1 A 18 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
59.1 A 19 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
60.1 A 20 1s 3.425251 0.154329
0.623914 0.535328
0.168855 0.444635
NUCLEAR CHARGE: 70
NUMBER OF PRIMITIVE AOS: 180
NUMBER OF SYMMETRY AOS: 180
NUMBER OF CONTRACTIONS: 60 ( 60A )
NUMBER OF CORE ORBITALS: 10 ( 10A )
NUMBER OF VALENCE ORBITALS: 50 ( 50A )
NUCLEAR REPULSION ENERGY 452.43141868
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2
1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1
Eigenvalues of metric
1 0.178E+00 0.185E+00 0.189E+00 0.214E+00 0.221E+00 0.244E+00 0.260E+00 0.281E+00
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
5.767 MB (compressed) written to integral file ( 42.5%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288
Memory used in sort: 2.23 MW
SORT1 READ 1719389. AND WROTE 795052. INTEGRALS IN 3 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.07 SEC
SORT2 READ 795052. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.09 SEC
FILE SIZES: FILE 1: 13.7 MBYTE, FILE 4: 12.6 MBYTE, TOTAL: 26.3 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 10.93 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 1.52 1.42
REAL TIME * 1.99 SEC
DISK USED * 26.78 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.40E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Atom=C basis=cc-pVTZ lmin=0 lmax=1
Atom=H basis=cc-pVTZ lmin=0 lmax=1
Atom=C basis=cc-pVTZ lmin=0 lmax=1
Atom=H basis=cc-pVTZ lmin=0 lmax=1
Orbital guess generated from atomic densities. Full valence occupancy: 35
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -379.70333305 1167.468471 0.00000 0.00000 -0.00000 0 start
2 0.000D+00 0.511D-02 -379.74299742 1161.713384 -0.00000 -0.00000 -0.00000 1 diag
3 0.106D-01 0.167D-02 -379.74608121 1162.314653 0.00000 -0.00000 -0.00000 2 diag
4 0.319D-02 0.525D-03 -379.74655591 1162.158360 0.00000 -0.00000 -0.00000 3 diag
5 0.104D-02 0.159D-03 -379.74660497 1162.147498 -0.00000 0.00000 -0.00000 4 diag
6 0.336D-03 0.410D-04 -379.74660948 1162.145113 0.00000 -0.00000 -0.00000 5 diag
7 0.111D-03 0.152D-04 -379.74660998 1162.144028 -0.00000 -0.00000 -0.00000 6 diag
8 0.442D-04 0.435D-05 -379.74661002 1162.143666 0.00000 -0.00000 -0.00000 7 diag
9 0.111D-04 0.127D-05 -379.74661002 1162.143513 0.00000 0.00000 -0.00000 8 diag
10 0.468D-05 0.157D-06 -379.74661002 1162.143514 0.00000 -0.00000 0.00000 0 orth
Final occupancy: 35
!RHF STATE 1.1 Energy -379.746610021540
Nuclear energy 452.43141868
One-electron energy -1413.24978575
Two-electron energy 581.07175705
Virial quotient -1.00838750
!RHF STATE 1.1 Dipole moment 0.00000000 -0.00000000 0.00000000
Dipole moment /Debye 0.00000000 -0.00000000 0.00000000
ELECTRON ORBITALS
=================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz
3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz
5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz
7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz
9 1s 10 1s 11 1s 12 1s 13 1s 13 1s 13 2px 13 2py 13 2pz 14 1s
14 1s 14 2px 14 2py 14 2pz 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s
1.1 2 -11.0351 -43.4915 0.701460 0.025696 0.000365 -0.000006 -0.000000 0.006924 -0.004770 0.002093 0.002343 -0.000000
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0.000069 -0.000069 0.000064 -0.000064 -0.001114 0.000146 -0.000014 0.000055 -0.000000 0.001114
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2.1 2 -11.0350 -43.4916 0.701530 0.025622 0.000148 0.000042 0.000000 0.004065 -0.004631 0.002119 0.002368 0.000000
0.003740 -0.004595 -0.001048 0.002969 -0.000000 0.701530 0.025622 -0.000148 -0.000042 -0.000000
0.004065 -0.004631 -0.002119 -0.002368 0.000000 0.003740 -0.004595 0.001048 -0.002969 -0.000000
-0.004643 -0.004818 -0.003028 0.000691 -0.000000 -0.004643 -0.004818 0.003028 -0.000691 0.000000
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0.000151 0.000010 -0.000057 -0.000000 0.000084 0.000084 -0.000070 -0.000070 -0.000059 -0.000059
3.1 2 -11.0274 -41.1637 0.005053 -0.004412 0.003066 -0.000561 -0.000000 -0.003788 -0.000011 0.000040 -0.000029 0.000000
0.002864 -0.000050 0.000024 0.000028 0.000000 -0.005053 0.004412 0.003066 -0.000561 -0.000000
0.003788 0.000011 0.000040 -0.000029 0.000000 -0.002864 0.000050 0.000024 0.000028 -0.000000
0.701325 0.025490 -0.000249 -0.000974 -0.000000 -0.701326 -0.025490 -0.000249 -0.000974 -0.000000
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0.004773 -0.002229 -0.002343 0.000000 -0.004727 0.004727 0.000161 -0.000161 0.000020 -0.000020
4.1 2 -11.0274 -41.1638 0.005385 -0.004362 0.003057 -0.000559 -0.000000 -0.005879 -0.000127 0.000022 0.000030 0.000000
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0.701297 0.025479 -0.000256 -0.000973 0.000000 0.701297 0.025479 0.000256 0.000973 0.000000
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5.1 2 -11.0242 -42.6319 0.001456 0.001525 -0.000234 -0.003628 0.000000 0.382961 0.009605 -0.002335 0.000121 -0.000000
0.588139 0.018548 0.001146 -0.000806 0.000000 -0.001456 -0.001525 -0.000234 -0.003628 -0.000000
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-0.000388 -0.000109 -0.000044 -0.000029 -0.000000 0.000388 0.000109 -0.000044 -0.000029 -0.000000
0.003896 -0.003896 -0.002468 0.002468 0.001713 0.000124 0.000105 -0.000066 0.000000 -0.001713
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6.1 2 -11.0241 -42.6492 -0.004246 -0.006443 -0.001879 0.001649 0.000000 0.306357 0.006761 -0.002716 0.000392 0.000000
0.631423 0.020698 0.000991 -0.000595 -0.000000 -0.004246 -0.006443 0.001879 -0.001649 0.000000
0.306357 0.006761 0.002716 -0.000392 -0.000000 0.631423 0.020698 -0.000991 0.000595 -0.000000
0.007271 0.000462 -0.000021 -0.000077 -0.000000 0.007271 0.000462 0.000021 0.000077 0.000000
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7.1 2 -11.0239 -42.5643 -0.008503 -0.007284 -0.002350 -0.000301 0.000000 0.587800 0.024142 0.001927 -0.001047 0.000000
-0.382450 -0.018190 0.002883 -0.000067 -0.000000 0.008503 0.007284 -0.002350 -0.000301 -0.000000
-0.587800 -0.024142 0.001927 -0.001047 0.000000 0.382450 0.018190 0.002883 -0.000067 -0.000000
0.004856 0.000526 0.000092 -0.000101 -0.000000 -0.004856 -0.000526 0.000092 -0.000101 0.000000
-0.002684 0.002684 -0.004009 0.004009 -0.001312 -0.000209 -0.000127 0.000002 0.000000 0.001312
0.000209 -0.000127 0.000002 -0.000000 -0.000088 0.000088 0.000012 -0.000012 -0.000110 0.000110
8.1 2 -11.0239 -42.5468 -0.001711 -0.002251 -0.001442 -0.003366 0.000000 0.631181 0.024842 0.001611 -0.000752 -0.000000
-0.305862 -0.015318 0.003051 -0.000314 -0.000000 -0.001711 -0.002251 0.001442 0.003366 0.000000
0.631181 0.024842 -0.001611 0.000752 -0.000000 -0.305862 -0.015318 -0.003051 0.000314 -0.000000
0.003092 0.000161 -0.000016 -0.000018 0.000000 0.003092 0.000161 0.000016 0.000018 0.000000
0.002098 0.002098 -0.004310 -0.004310 0.000592 -0.000015 -0.000005 -0.000045 -0.000000 0.000592
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9.1 2 -11.0130 -39.2855 0.001002 0.000318 -0.000079 0.000144 -0.000000 0.000282 -0.000010 0.000105 0.000021 0.000000
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-0.000282 0.000010 0.000105 0.000021 0.000000 0.002286 0.000011 0.000194 -0.000016 -0.000000
-0.018059 -0.006196 0.002139 0.002491 0.000000 0.018059 0.006196 0.002139 0.002491 -0.000000
0.000065 -0.000065 -0.000007 0.000007 0.701403 0.025431 0.000755 0.001410 -0.000000 -0.701403
-0.025431 0.000755 0.001410 0.000000 0.000245 -0.000245 0.004813 -0.004813 0.004607 -0.004607
10.1 2 -11.0130 -39.2855 0.000971 0.000319 -0.000076 0.000143 -0.000000 0.000561 -0.000137 0.000009 0.000047 0.000000
0.002330 0.000001 -0.000186 0.000011 -0.000000 0.000971 0.000319 0.000076 -0.000143 0.000000
0.000561 -0.000137 -0.000009 -0.000047 -0.000000 0.002330 0.000001 0.000186 -0.000011 0.000000
-0.018052 -0.006196 0.002138 0.002490 -0.000000 -0.018052 -0.006196 -0.002138 -0.002490 -0.000000
0.000066 0.000066 -0.000009 -0.000009 0.701403 0.025430 0.000755 0.001410 -0.000000 0.701403
0.025430 -0.000755 -0.001410 -0.000000 0.000244 0.000244 -0.004813 -0.004813 -0.004607 -0.004607
11.1 2 -1.0931 -19.2112 -0.108488 0.276768 0.027534 -0.006133 -0.000000 -0.092253 0.235473 0.009931 -0.051189 0.000000
-0.093002 0.237777 -0.027411 -0.043885 -0.000000 -0.108488 0.276768 -0.027534 0.006133 0.000000
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-0.058300 0.148598 0.030358 -0.021422 -0.000000 -0.058300 0.148598 -0.030358 0.021422 0.000000
0.043577 0.043577 0.041835 0.041835 -0.031816 0.080785 0.022985 0.018971 0.000000 -0.031816
0.080785 -0.022985 -0.018971 -0.000000 0.028321 0.028321 0.013961 0.013961 0.018193 0.018193
12.1 2 -1.0331 -17.8524 -0.101660 0.266241 -0.040303 0.001208 0.000000 -0.033384 0.087980 -0.055272 -0.026452 -0.000000
0.043171 -0.114101 -0.040877 0.044813 0.000000 0.101660 -0.266241 -0.040303 0.001208 -0.000000
0.033384 -0.087980 -0.055272 -0.026452 0.000000 -0.043171 0.114101 -0.040877 0.044813 -0.000000
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0.030722 -0.030722 0.021920 -0.021920 -0.081081 0.210422 0.047303 0.046736 -0.000000 0.081081
-0.210422 0.047303 0.046736 0.000000 0.063439 -0.063439 -0.043937 0.043937 -0.048385 0.048385
13.1 2 -0.9797 -16.9473 0.001785 -0.004862 -0.103169 0.010224 -0.000000 0.055173 -0.146319 -0.035061 0.020369 0.000000
0.047680 -0.126075 0.050573 0.002971 -0.000000 0.001785 -0.004862 0.103169 -0.010224 0.000000
0.055173 -0.146319 0.035061 -0.020369 -0.000000 0.047680 -0.126075 -0.050573 -0.002971 -0.000000
-0.114210 0.301307 -0.051075 -0.056242 0.000000 -0.114210 0.301307 0.051075 0.056242 0.000000
-0.019470 -0.019470 -0.029221 -0.029221 -0.112183 0.297532 0.047488 0.060821 -0.000000 -0.112183
0.297532 -0.047488 -0.060821 0.000000 0.072717 0.072717 0.073903 0.073903 0.070325 0.070325
14.1 2 -0.9478 -18.3381 -0.018981 0.051729 0.027646 0.125907 0.000000 -0.132671 0.361533 0.052352 -0.005449 -0.000000
-0.115065 0.313530 -0.068752 0.035756 0.000000 0.018981 -0.051729 0.027646 0.125907 0.000000
0.132671 -0.361533 0.052352 -0.005449 -0.000000 0.115065 -0.313530 -0.068752 0.035756 -0.000000
-0.002787 0.008501 0.021505 0.022475 0.000000 0.002787 -0.008501 0.021505 0.022475 0.000000
-0.088938 0.088938 0.099977 -0.099977 0.014988 -0.039797 -0.006474 0.001571 -0.000000 -0.014988
0.039797 -0.006474 0.001571 -0.000000 0.010457 -0.010457 0.009202 -0.009202 0.016748 -0.016748
15.1 2 -0.9049 -17.3902 0.100271 -0.278512 -0.056345 0.023444 0.000000 0.036968 -0.102955 0.096655 0.038222 -0.000000
-0.076859 0.214035 0.041705 -0.057756 -0.000000 -0.100271 0.278512 -0.056345 0.023444 0.000000
-0.036968 0.102955 0.096655 0.038222 0.000000 0.076859 -0.214035 0.041705 -0.057756 -0.000000
-0.049635 0.132904 -0.128969 -0.044118 0.000000 0.049635 -0.132904 -0.128969 -0.044118 0.000000
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-0.290273 0.012580 0.047246 -0.000000 0.041139 -0.041139 -0.092761 0.092761 -0.073712 0.073712
16.1 2 -0.8026 -16.8095 -0.071781 0.208483 -0.072056 0.123110 -0.000000 -0.002624 0.008504 -0.157489 -0.030185 -0.000000
0.081733 -0.235761 0.018275 -0.067589 -0.000000 -0.071781 0.208483 0.072056 -0.123110 -0.000000
-0.002624 0.008504 0.157489 0.030185 0.000000 0.081733 -0.235761 -0.018275 0.067589 0.000000
-0.051814 0.155421 0.131973 0.079042 0.000000 -0.051814 0.155421 -0.131973 -0.079042 0.000000
-0.114705 -0.114705 0.015651 0.015651 0.081240 -0.236116 0.029466 0.030478 0.000000 0.081240
-0.236116 -0.029466 -0.030478 -0.000000 0.075405 0.075405 -0.094408 -0.094408 -0.107894 -0.107894
17.1 2 -0.7623 -17.3555 0.053419 -0.158252 0.074375 0.181780 0.000000 -0.107458 0.319056 -0.030789 0.074640 0.000000
0.055526 -0.166176 -0.166349 0.089710 0.000000 0.053419 -0.158252 -0.074375 -0.181780 -0.000000
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0.002330 -0.008009 -0.092436 0.045909 0.000000 0.002330 -0.008009 0.092436 -0.045909 -0.000000
-0.086152 -0.086152 0.169182 0.169182 -0.039086 0.117278 -0.052437 0.026557 0.000000 -0.039086
0.117278 0.052437 -0.026557 -0.000000 0.042451 0.042451 0.078126 0.078126 0.017107 0.017107
18.1 2 -0.7264 -15.3860 0.007164 -0.020637 -0.139581 0.055979 0.000000 0.051968 -0.159085 0.002515 0.000574 0.000000
-0.029054 0.088499 0.086213 -0.030735 -0.000000 -0.007164 0.020637 -0.139581 0.055979 0.000000
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-0.095595 0.293722 0.045148 0.118278 -0.000000 0.095595 -0.293722 0.045148 0.118278 0.000000
-0.066982 0.066982 -0.058017 0.058017 0.080741 -0.249379 0.064119 0.122394 0.000000 -0.080741
0.249379 0.064119 0.122394 -0.000000 0.175877 -0.175877 0.108832 -0.108832 0.174692 -0.174692
19.1 2 -0.6897 -16.3291 0.051593 -0.155728 -0.148549 -0.015414 -0.000000 -0.004626 0.017528 0.095766 0.176207 0.000000
-0.050116 0.159663 0.038580 0.194608 0.000000 0.051593 -0.155728 0.148549 0.015414 -0.000000
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0.174531 0.174531 0.100932 0.100932 0.055103 -0.174833 0.070481 0.076251 0.000000 0.055103
-0.174833 -0.070481 -0.076251 0.000000 0.126685 0.126685 -0.096784 -0.096784 -0.103318 -0.103318
20.1 2 -0.6392 -15.6121 0.023501 -0.075498 0.120746 -0.070915 0.000000 0.018705 -0.065772 0.125949 -0.133323 -0.000000
-0.024810 0.073847 -0.110614 -0.085378 -0.000000 0.023501 -0.075498 -0.120746 0.070915 0.000000
0.018705 -0.065772 -0.125949 0.133323 0.000000 -0.024810 0.073847 0.110614 0.085378 0.000000
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-0.071949 0.049051 -0.211635 -0.000000 0.159271 0.159271 0.056903 0.056903 -0.194907 -0.194907
21.1 2 -0.6133 -15.8733 0.019655 -0.064350 0.173473 0.089289 0.000000 -0.027717 0.091233 -0.171289 0.016157 0.000000
0.047634 -0.154796 0.076620 -0.076750 -0.000000 -0.019655 0.064350 0.173473 0.089289 0.000000
0.027717 -0.091233 -0.171289 0.016157 -0.000000 -0.047634 0.154796 0.076620 -0.076750 -0.000000
0.016077 -0.050684 -0.146494 0.197744 -0.000000 -0.016077 0.050684 -0.146494 0.197744 0.000000
0.065673 -0.065673 0.098594 -0.098594 -0.006771 0.024329 -0.197448 0.104285 0.000000 0.006771
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22.1 2 -0.5702 -15.7836 0.068029 -0.229614 -0.102277 0.028026 0.000000 -0.034718 0.120170 0.012759 0.191388 -0.000000
0.027868 -0.098696 -0.130738 -0.218622 -0.000000 -0.068029 0.229614 -0.102277 0.028026 0.000000
0.034718 -0.120170 0.012759 0.191388 0.000000 -0.027868 0.098696 -0.130738 -0.218622 0.000000
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0.267690 -0.267690 0.206648 -0.206648 0.015943 -0.053675 0.121805 -0.075797 -0.000000 -0.015943
0.053675 0.121805 -0.075797 0.000000 0.070484 -0.070484 0.138556 -0.138556 -0.081567 0.081567
23.1 2 -0.5623 -16.5735 0.015599 -0.051545 0.057874 -0.254839 0.000000 -0.021105 0.071727 0.141055 0.140752 -0.000000
0.029543 -0.099162 -0.135251 0.160602 0.000000 -0.015599 0.051545 0.057874 -0.254839 -0.000000
0.021105 -0.071727 0.141055 0.140752 0.000000 -0.029543 0.099162 -0.135251 0.160602 -0.000000
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0.051748 0.048357 0.243798 0.000000 -0.026944 0.026944 -0.007905 0.007905 0.210729 -0.210729
24.1 2 -0.5378 -15.1153 0.020449 -0.068922 -0.015820 -0.038581 -0.000000 -0.024791 0.084543 0.096297 0.022530 -0.000000
0.015943 -0.059499 -0.145587 -0.044555 0.000000 0.020449 -0.068922 0.015820 0.038581 -0.000000
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0.001803 -0.295827 -0.112836 0.000000 -0.178876 -0.178876 -0.213118 -0.213118 -0.063787 -0.063787
25.1 2 -0.5210 -16.7365 0.002671 -0.009481 -0.087646 -0.052184 0.000000 0.026938 -0.086682 -0.164744 0.298021 -0.000000
0.017150 -0.055279 0.252090 0.146520 -0.000000 -0.002671 0.009481 -0.087646 -0.052184 -0.000000
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0.003173 -0.008852 0.078269 -0.015526 -0.000000 -0.003173 0.008852 0.078269 -0.015526 -0.000000
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26.1 2 -0.5035 -14.4852 -0.029556 0.104654 -0.032590 -0.069897 0.000000 0.001528 0.001440 -0.128367 0.133251 -0.000000
0.000665 -0.000388 0.154529 -0.037439 -0.000000 -0.029556 0.104654 0.032590 0.069897 -0.000000
0.001528 0.001440 0.128367 -0.133251 0.000000 0.000665 -0.000388 -0.154529 0.037439 -0.000000
0.024950 -0.097912 -0.004056 -0.161364 0.000000 0.024950 -0.097912 0.004056 0.161364 -0.000000
0.030077 0.030077 0.146302 0.146302 -0.003916 0.008925 -0.151091 0.262007 0.000000 -0.003916
0.008925 0.151091 -0.262007 0.000000 -0.187676 -0.187676 0.216653 0.216653 -0.259574 -0.259574
27.1 2 -0.4848 -16.3109 -0.007195 0.025433 -0.062444 -0.203830 0.000000 0.015524 -0.057082 0.216147 0.059317 0.000000
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-0.000101 -0.000101 0.199311 0.199311 -0.058278 0.429906 0.455963 0.177814 0.000000 -0.058278
0.429906 -0.455963 -0.177814 -0.000000 -0.212575 -0.212575 0.106856 0.106856 -0.119874 -0.119874
56.1 0 0.9490 -14.1655 -0.096068 0.675480 -0.041544 -0.228247 -0.000000 -0.002131 0.029524 0.075155 0.290795 0.000000
-0.041976 0.283978 0.148688 -0.404977 -0.000000 0.096068 -0.675480 -0.041544 -0.228247 0.000000
0.002131 -0.029524 0.075155 0.290795 0.000000 0.041976 -0.283978 0.148688 -0.404977 0.000000
-0.010560 0.093927 -0.451795 0.336331 0.000000 0.010560 -0.093927 -0.451795 0.336331 -0.000000
-0.004773 0.004773 -0.165228 0.165228 0.009871 -0.066565 0.314154 -0.465202 -0.000000 -0.009871
0.066565 0.314154 -0.465202 0.000000 -0.356641 0.356641 -0.349957 0.349957 0.346913 -0.346913
57.1 0 1.0183 -14.1498 0.024879 -0.172250 0.497089 0.072391 -0.000000 -0.009029 0.065586 0.254952 0.156200 0.000000
0.002101 -0.020395 0.348894 0.080363 0.000000 0.024879 -0.172250 -0.497089 -0.072391 0.000000
-0.009029 0.065586 -0.254952 -0.156200 0.000000 0.002101 -0.020395 -0.348894 -0.080363 0.000000
0.014971 -0.136375 0.666640 -0.078921 -0.000000 0.014971 -0.136375 -0.666640 0.078921 0.000000
-0.240270 -0.240270 -0.083416 -0.083416 -0.029710 0.226525 -0.097187 0.610887 0.000000 -0.029710
0.226525 0.097187 -0.610887 -0.000000 0.244537 0.244537 -0.274058 -0.274058 0.378118 0.378118
58.1 0 1.0412 -14.8370 0.009341 -0.067122 -0.165006 -0.474121 -0.000000 -0.047612 0.351473 -0.113795 -0.166263 -0.000000
-0.020093 0.151789 0.225129 -0.118329 0.000000 -0.009341 0.067122 -0.165006 -0.474121 -0.000000
0.047612 -0.351473 -0.113795 -0.166263 0.000000 0.020093 -0.151789 0.225129 -0.118329 -0.000000
0.067325 -0.516805 0.414098 0.622243 0.000000 -0.067325 0.516805 0.414098 0.622243 -0.000000
0.059688 -0.059688 -0.040114 0.040114 -0.076776 0.586906 0.372325 0.547081 -0.000000 0.076776
-0.586906 0.372325 0.547081 -0.000000 -0.135389 0.135389 0.082191 -0.082191 -0.103729 0.103729
59.1 0 1.1212 -15.8154 -0.002387 0.016876 0.102547 0.712112 -0.000000 0.009390 -0.069715 0.528489 0.251219 0.000000
-0.008787 0.062139 0.381911 -0.462634 -0.000000 -0.002387 0.016876 -0.102547 -0.712112 0.000000
0.009390 -0.069715 -0.528489 -0.251219 -0.000000 -0.008787 0.062139 -0.381911 0.462634 0.000000
-0.030122 0.241017 -0.275546 -0.446900 0.000000 -0.030122 0.241017 0.275546 0.446900 -0.000000
0.061739 0.061739 -0.021608 -0.021608 0.043050 -0.342509 -0.229184 -0.333702 0.000000 0.043050
-0.342509 0.229184 0.333702 -0.000000 0.145570 0.145570 0.039091 0.039091 -0.085675 -0.085675
60.1 0 1.1431 -16.1550 -0.034424 0.258837 0.687854 -0.159564 0.000000 0.050224 -0.373494 -0.211133 0.558490 -0.000000
-0.049900 0.371865 -0.412000 -0.465340 0.000000 0.034424 -0.258837 0.687854 -0.159564 0.000000
-0.050224 0.373494 -0.211133 0.558490 0.000000 0.049900 -0.371865 -0.412000 -0.465340 -0.000000
-0.020785 0.146361 0.387991 -0.078749 0.000000 0.020785 -0.146361 0.387991 -0.078749 -0.000000
-0.291725 0.291725 -0.258184 0.258184 -0.002619 0.028854 -0.073395 0.231360 -0.000000 0.002619
-0.028854 -0.073395 0.231360 0.000000 0.081351 -0.081351 0.094093 -0.094093 -0.182543 0.182543
HOMO 35.1 -0.213300 = -5.8042eV
LUMO 36.1 0.198799 = 5.4096eV
LUMO-HOMO 0.412099 = 11.2138eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 10.93 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 4 0.59 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 1.80 0.28 1.42
REAL TIME * 2.42 SEC
DISK USED * 26.78 MB
**********************************************************************************************************************************
1PROGRAM * POP (Mulliken population analysis)
Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1)
Population analysis by basis function type
Unique atom s p d f g Total Charge
2 C 3.11797 2.88497 0.00000 0.00000 0.00000 6.00294 - 0.00294
3 C 3.14091 2.91892 0.00000 0.00000 0.00000 6.05984 - 0.05984
4 C 3.13961 2.92010 0.00000 0.00000 0.00000 6.05971 - 0.05971
5 C 3.11797 2.88497 0.00000 0.00000 0.00000 6.00294 - 0.00294
6 C 3.14091 2.91892 0.00000 0.00000 0.00000 6.05984 - 0.05984
7 C 3.13961 2.92010 0.00000 0.00000 0.00000 6.05971 - 0.05971
8 C 3.13511 2.92246 0.00000 0.00000 0.00000 6.05756 - 0.05756
9 C 3.13511 2.92246 0.00000 0.00000 0.00000 6.05756 - 0.05756
10 H 0.94177 0.00000 0.00000 0.00000 0.00000 0.94177 + 0.05823
11 H 0.94177 0.00000 0.00000 0.00000 0.00000 0.94177 + 0.05823
12 H 0.94377 0.00000 0.00000 0.00000 0.00000 0.94377 + 0.05623
13 H 0.94377 0.00000 0.00000 0.00000 0.00000 0.94377 + 0.05623
14 C 3.15749 2.96746 0.00000 0.00000 0.00000 6.12495 - 0.12495
15 C 3.15749 2.96746 0.00000 0.00000 0.00000 6.12495 - 0.12495
16 H 0.93798 0.00000 0.00000 0.00000 0.00000 0.93798 + 0.06202
17 H 0.93798 0.00000 0.00000 0.00000 0.00000 0.93798 + 0.06202
18 H 0.94105 0.00000 0.00000 0.00000 0.00000 0.94105 + 0.05895
19 H 0.94105 0.00000 0.00000 0.00000 0.00000 0.94105 + 0.05895
20 H 0.93043 0.00000 0.00000 0.00000 0.00000 0.93043 + 0.06957
21 H 0.93043 0.00000 0.00000 0.00000 0.00000 0.93043 + 0.06957
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 10.93 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 4 0.59 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL POP HF INT
CPU TIMES * 1.80 0.00 0.28 1.42
REAL TIME * 2.44 SEC
DISK USED * 26.78 MB
**********************************************************************************************************************************
PROGRAM * MATROP
Overlap matrix loaded to S
MATRIX S
SYMMETRY BLOCK 1.1
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**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 10.93 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 4 0.59 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL MATROP POP HF INT
CPU TIMES * 1.82 0.02 0.00 0.28 1.42
REAL TIME * 2.47 SEC
DISK USED * 26.78 MB
**********************************************************************************************************************************
HF-SCF
-379.74661002
**********************************************************************************************************************************
Variable memory released
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