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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/uo2_sodft/
H A Duo2_sodft.out730 127 0.000000 -0.264524 1 U dyz 125 -0.264397 0.000000 1 U dxz
740 31 0.002231 -0.264514 1 U dyz 29 0.264387 0.002230 1 U dxz
748 29 0.258308 -0.133673 1 U dxz 31 0.133540 0.258050 1 U dyz
758 125 0.290846 0.000478 1 U dxz 127 0.000478 -0.290556 1 U dyz
1028 43 0.375504 -0.793194 1 U dyz 41 0.793029 0.375430 1 U dxz
1030 35 0.603598 0.285751 1 U dxz 31 0.216562 -0.457454 1 U dyz
1031 29 0.457380 0.216529 1 U dxz 95 0.143279 -0.302655 3 O py
1038 139 0.000002 -0.877588 1 U dyz 137 -0.877407 0.000002 1 U dxz
1040 131 -0.667821 0.000002 1 U dxz 127 0.000001 -0.506126 1 U dyz
1041 125 -0.506045 0.000001 1 U dxz 191 0.000001 -0.334857 3 O py
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/uo2_sodft_grad/
H A Duo2_sodft_grad.out738 31 -0.095063 -0.246852 1 U dyz 29 0.246733 -0.095018 1 U dxz
748 127 -0.000000 0.264524 1 U dyz 125 0.264397 -0.000000 1 U dxz
756 125 0.290846 0.000478 1 U dxz 127 0.000478 -0.290556 1 U dyz
766 29 -0.033237 0.288941 1 U dxz 31 -0.288653 -0.033203 1 U dyz
1036 139 -0.000002 -0.854594 1 U dyz 137 -0.854402 -0.000002 1 U dxz
1038 131 -0.650312 -0.000002 1 U dxz 127 -0.000001 -0.492864 1 U dyz
1039 125 -0.492778 -0.000001 1 U dxz 191 -0.000001 -0.326083 3 O py
1046 43 0.830225 -0.202629 1 U dyz 41 0.202588 0.830037 1 U dxz
1048 35 0.154196 0.631767 1 U dxz 31 0.478810 -0.116861 1 U dyz
1049 29 0.116843 0.478725 1 U dxz 95 0.316785 -0.077316 3 O py
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/uo2_sodft_grad/
H A Duo2_sodft_grad.out738 31 -0.095063 -0.246852 1 U dyz 29 0.246733 -0.095018 1 U dxz
748 127 -0.000000 0.264524 1 U dyz 125 0.264397 -0.000000 1 U dxz
756 125 0.290846 0.000478 1 U dxz 127 0.000478 -0.290556 1 U dyz
766 29 -0.033237 0.288941 1 U dxz 31 -0.288653 -0.033203 1 U dyz
1036 139 -0.000002 -0.854594 1 U dyz 137 -0.854402 -0.000002 1 U dxz
1038 131 -0.650312 -0.000002 1 U dxz 127 -0.000001 -0.492864 1 U dyz
1039 125 -0.492778 -0.000001 1 U dxz 191 -0.000001 -0.326083 3 O py
1046 43 0.830225 -0.202629 1 U dyz 41 0.202588 0.830037 1 U dxz
1048 35 0.154196 0.631767 1 U dxz 31 0.478810 -0.116861 1 U dyz
1049 29 0.116843 0.478725 1 U dxz 95 0.316785 -0.077316 3 O py
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_mx_nwdft_1kr/
H A Dnwxc_mx_nwdft_1kr.out4874 26 1.746798 1 Kr dxz 20 -0.396211 1 Kr dxz
7575 26 1.726833 1 Kr dxz 20 -0.383941 1 Kr dxz
8569 26 1.725610 1 Kr dxz 20 -0.388860 1 Kr dxz
9255 26 1.743265 1 Kr dxz 20 -0.391798 1 Kr dxz
9586 26 1.714319 1 Kr dxz 20 -0.381425 1 Kr dxz
10560 26 1.689855 1 Kr dxz 20 -0.371664 1 Kr dxz
16291 26 1.699555 1 Kr dxz 20 -0.370261 1 Kr dxz
17629 26 1.737460 1 Kr dxz 20 -0.378570 1 Kr dxz
21647 26 1.727286 1 Kr dxz 20 -0.377694 1 Kr dxz
23329 26 1.749689 1 Kr dxz 20 -0.380055 1 Kr dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_nwdft_1kr/
H A Dnwxc_mx_nwdft_1kr.out4874 26 1.746798 1 Kr dxz 20 -0.396211 1 Kr dxz
7575 26 1.726833 1 Kr dxz 20 -0.383941 1 Kr dxz
8569 26 1.725610 1 Kr dxz 20 -0.388860 1 Kr dxz
9255 26 1.743265 1 Kr dxz 20 -0.391798 1 Kr dxz
9586 26 1.714319 1 Kr dxz 20 -0.381425 1 Kr dxz
10560 26 1.689855 1 Kr dxz 20 -0.371664 1 Kr dxz
16291 26 1.699555 1 Kr dxz 20 -0.370261 1 Kr dxz
17629 26 1.737460 1 Kr dxz 20 -0.378570 1 Kr dxz
21647 26 1.727286 1 Kr dxz 20 -0.377694 1 Kr dxz
23329 26 1.749689 1 Kr dxz 20 -0.380055 1 Kr dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_ozone/
H A Ddft_ozone.out551 12 -0.088385 1 O dxz 27 -0.073778 2 O dxz
619 27 -0.853307 2 O dxz 42 0.853307 3 O dxz
638 27 1.194709 2 O dxz 42 1.194709 3 O dxz
681 27 0.341348 2 O dxz 42 0.341348 3 O dxz
1314 12 -0.091139 1 O dxz 27 -0.074843 2 O dxz
1382 27 -0.853000 2 O dxz 42 0.853000 3 O dxz
1401 27 1.193260 2 O dxz 42 1.193260 3 O dxz
1444 27 0.344105 2 O dxz 42 0.344105 3 O dxz
2078 12 -0.092913 1 O dxz 27 -0.076018 2 O dxz
2146 27 -0.853248 2 O dxz 42 0.853248 3 O dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_ozone/
H A Ddft_ozone.out551 12 -0.088385 1 O dxz 27 -0.073778 2 O dxz
619 27 -0.853307 2 O dxz 42 0.853307 3 O dxz
638 27 1.194709 2 O dxz 42 1.194709 3 O dxz
681 27 0.341348 2 O dxz 42 0.341348 3 O dxz
1314 12 -0.091139 1 O dxz 27 -0.074843 2 O dxz
1382 27 -0.853000 2 O dxz 42 0.853000 3 O dxz
1401 27 1.193260 2 O dxz 42 1.193260 3 O dxz
1444 27 0.344105 2 O dxz 42 0.344105 3 O dxz
2078 12 -0.092913 1 O dxz 27 -0.076018 2 O dxz
2146 27 -0.853248 2 O dxz 42 0.853248 3 O dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_scan/
H A Ddft_scan.out750 11 0.401625 2 N pz 29 -0.386301 3 C dxz
769 16 -0.452438 2 N dyz 46 -0.451424 5 F dxz
770 40 -0.398305 5 F s 14 0.360810 2 N dxz
778 29 1.039224 3 C dxz 8 -0.703632 2 N s
800 49 -0.630856 5 F dzz 14 -0.615824 2 N dxz
808 14 1.128264 2 N dxz 16 0.619557 2 N dyz
812 24 -0.275326 3 C px 46 0.276437 5 F dxz
818 46 0.919094 5 F dxz 48 -0.687118 5 F dyz
819 14 -0.541003 2 N dxz 24 -0.521802 3 C px
828 46 1.167648 5 F dxz 23 0.540530 3 C s
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_scan/
H A Ddft_scan.out750 11 0.401625 2 N pz 29 -0.386301 3 C dxz
769 16 -0.452438 2 N dyz 46 -0.451424 5 F dxz
770 40 -0.398305 5 F s 14 0.360810 2 N dxz
778 29 1.039224 3 C dxz 8 -0.703632 2 N s
800 49 -0.630856 5 F dzz 14 -0.615824 2 N dxz
808 14 1.128264 2 N dxz 16 0.619557 2 N dyz
812 24 -0.275326 3 C px 46 0.276437 5 F dxz
818 46 0.919094 5 F dxz 48 -0.687118 5 F dyz
819 14 -0.541003 2 N dxz 24 -0.521802 3 C px
828 46 1.167648 5 F dxz 23 0.540530 3 C s
[all …]
/dports/science/openmx/openmx3.8/work/negf_example/
H A Dlead-au-chain-nc.out11439 dxz 0 0.966551712 0.966551712 1.933103424 0.000000000 90.0000 0.0000
11445 dxz 1 0.000087807 0.000087807 0.000175613 0.000000000 90.0000 0.0000
11469 dxz 0 0.966551712 0.966551712 1.933103424 0.000000000 90.0000 0.0000
11475 dxz 1 0.000087807 0.000087807 0.000175613 0.000000000 90.0000 0.0000
11499 dxz 0 0.966551712 0.966551712 1.933103424 0.000000000 90.0000 0.0000
11543 dxz 0 0.000000000 90.0000 0.0000
11549 dxz 1 0.000000000 90.0000 0.0000
11570 dxz 0 0.000000000 90.0000 0.0000
11576 dxz 1 0.000000000 90.0000 0.0000
11597 dxz 0 0.000000000 90.0000 0.0000
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_4as/
H A Dnwxc_nwdft_4as.out7092 26 1.647691 1 As dxz 20 -0.399003 1 As dxz
8995 26 1.763508 1 As dxz 20 -0.421317 1 As dxz
9407 26 1.767817 1 As dxz 20 -0.432504 1 As dxz
14096 26 1.735244 1 As dxz 20 -0.419952 1 As dxz
14539 26 1.708790 1 As dxz 20 -0.427608 1 As dxz
17901 26 1.688451 1 As dxz 20 -0.463053 1 As dxz
18348 26 1.764397 1 As dxz 20 -0.440125 1 As dxz
18524 26 1.759970 1 As dxz 20 -0.418149 1 As dxz
20448 26 1.741741 1 As dxz 20 -0.408981 1 As dxz
23622 26 1.671202 1 As dxz 20 -0.396035 1 As dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_4as/
H A Dnwxc_nwdft_4as.out7092 26 1.647691 1 As dxz 20 -0.399003 1 As dxz
8995 26 1.763508 1 As dxz 20 -0.421317 1 As dxz
9407 26 1.767817 1 As dxz 20 -0.432504 1 As dxz
14096 26 1.735244 1 As dxz 20 -0.419952 1 As dxz
14539 26 1.708790 1 As dxz 20 -0.427608 1 As dxz
17901 26 1.688451 1 As dxz 20 -0.463053 1 As dxz
18348 26 1.764397 1 As dxz 20 -0.440125 1 As dxz
18524 26 1.759970 1 As dxz 20 -0.418149 1 As dxz
20448 26 1.741741 1 As dxz 20 -0.408981 1 As dxz
23622 26 1.671202 1 As dxz 20 -0.396035 1 As dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/udft_aoresp/
H A Dudft_aoresp.out547 16 0.074825 1 C dxz 35 -0.042949 2 O dxz
566 16 -0.048234 1 C dxz 44 0.030867 3 H pz
614 16 -0.056296 1 C dxz 35 0.038628 2 O dxz
653 16 -0.108275 1 C dxz 44 -0.078972 3 H pz
655 35 0.036844 2 O dxz
672 16 -0.322523 1 C dxz 13 -0.288619 1 C pz
674 35 0.052655 2 O dxz 28 -0.046643 2 O pz
701 16 1.559861 1 C dxz 18 0.757546 1 C dyz
819 35 1.859982 2 O dxz 16 0.984595 1 C dxz
968 16 0.081687 1 C dxz 35 -0.043044 2 O dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/udft_aoresp/
H A Dudft_aoresp.out547 16 0.074825 1 C dxz 35 -0.042949 2 O dxz
566 16 -0.048234 1 C dxz 44 0.030867 3 H pz
614 16 -0.056296 1 C dxz 35 0.038628 2 O dxz
653 16 -0.108275 1 C dxz 44 -0.078972 3 H pz
655 35 0.036844 2 O dxz
672 16 -0.322523 1 C dxz 13 -0.288619 1 C pz
674 35 0.052655 2 O dxz 28 -0.046643 2 O pz
701 16 1.559861 1 C dxz 18 0.757546 1 C dyz
819 35 1.859982 2 O dxz 16 0.984595 1 C dxz
968 16 0.081687 1 C dxz 35 -0.043044 2 O dxz
[all …]
/dports/science/openmx/openmx3.8/work/large_example/
H A DFeBCC.out19517 dxz 0 0.876771455 0.495216183 1.371987638 0.381555271
19541 dxz 0 0.876787897 0.495283570 1.372071466 0.381504327
19565 dxz 0 0.876707607 0.495239076 1.371946683 0.381468532
19589 dxz 0 0.876727482 0.495308714 1.372036196 0.381418768
19613 dxz 0 0.876787898 0.495283573 1.372071471 0.381504326
19637 dxz 0 0.876768349 0.495280135 1.372048484 0.381488214
19661 dxz 0 0.876727487 0.495308730 1.372036217 0.381418758
19685 dxz 0 0.876725149 0.495337202 1.372062351 0.381387946
19709 dxz 0 0.876747018 0.495289364 1.372036382 0.381457654
19733 dxz 0 0.876747018 0.495289364 1.372036382 0.381457654
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_1kr/
H A Dnwxc_nwdft_1kr.out3934 26 1.729873 1 Kr dxz 20 -0.384340 1 Kr dxz
6756 26 1.763357 1 Kr dxz 20 -0.396849 1 Kr dxz
7134 26 1.675602 1 Kr dxz 20 -0.376609 1 Kr dxz
8328 26 1.753717 1 Kr dxz 20 -0.396856 1 Kr dxz
10266 26 1.727112 1 Kr dxz 20 -0.390782 1 Kr dxz
13437 26 1.665957 1 Kr dxz 20 -0.368870 1 Kr dxz
15859 26 1.747901 1 Kr dxz 20 -0.379811 1 Kr dxz
17026 26 1.741873 1 Kr dxz 20 -0.378534 1 Kr dxz
22189 26 1.741659 1 Kr dxz 20 -0.379091 1 Kr dxz
22799 26 1.745311 1 Kr dxz 20 -0.379890 1 Kr dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_1kr/
H A Dnwxc_nwdft_1kr.out3934 26 1.729873 1 Kr dxz 20 -0.384340 1 Kr dxz
6756 26 1.763357 1 Kr dxz 20 -0.396849 1 Kr dxz
7134 26 1.675602 1 Kr dxz 20 -0.376609 1 Kr dxz
8328 26 1.753717 1 Kr dxz 20 -0.396856 1 Kr dxz
10266 26 1.727112 1 Kr dxz 20 -0.390782 1 Kr dxz
13437 26 1.665957 1 Kr dxz 20 -0.368870 1 Kr dxz
15859 26 1.747901 1 Kr dxz 20 -0.379811 1 Kr dxz
17026 26 1.741873 1 Kr dxz 20 -0.378534 1 Kr dxz
22189 26 1.741659 1 Kr dxz 20 -0.379091 1 Kr dxz
22799 26 1.745311 1 Kr dxz 20 -0.379890 1 Kr dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/PhoDMSO_SMD_HF/
H A DPhoDMSO_SMD_HF.out1640 75 0.392409 5 C px 114 -0.365046 7 P dxz
1696 46 0.835584 3 Cl dxz 45 -0.533808 3 Cl dxy
1698 68 -0.465049 4 Cl dzz 65 -0.298318 4 Cl dxz
1719 183 -0.538969 14 H s 114 -0.525994 7 P dxz
1757 65 0.681469 4 Cl dxz 181 -0.661120 13 H s
1766 46 0.712614 3 Cl dxz 47 -0.672778 3 Cl dyy
1768 45 -0.444824 3 Cl dxy 65 -0.313949 4 Cl dxz
1776 65 1.124929 4 Cl dxz 64 -0.978224 4 Cl dxy
2187 144 0.811408 9 O dxz 159 0.664972 10 O dxz
2307 27 0.605198 2 C dxz 80 0.548835 5 C dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/PhoDMSO_SMD_HF/
H A DPhoDMSO_SMD_HF.out1640 75 0.392409 5 C px 114 -0.365046 7 P dxz
1696 46 0.835584 3 Cl dxz 45 -0.533808 3 Cl dxy
1698 68 -0.465049 4 Cl dzz 65 -0.298318 4 Cl dxz
1719 183 -0.538969 14 H s 114 -0.525994 7 P dxz
1757 65 0.681469 4 Cl dxz 181 -0.661120 13 H s
1766 46 0.712614 3 Cl dxz 47 -0.672778 3 Cl dyy
1768 45 -0.444824 3 Cl dxy 65 -0.313949 4 Cl dxz
1776 65 1.124929 4 Cl dxz 64 -0.978224 4 Cl dxy
2187 144 0.811408 9 O dxz 159 0.664972 10 O dxz
2307 27 0.605198 2 C dxz 80 0.548835 5 C dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/CF3COOmWat_SMD_M062X/
H A DCF3COOmWat_SMD_M062X.out1043 92 -0.406201 7 F s 12 0.292615 1 C dxz
1111 93 -0.562404 7 F px 12 -0.511507 1 C dxz
1112 6 -0.426856 1 C s 102 0.362085 7 F dxz
1113 27 0.336178 2 C dxz 38 -0.285604 3 O py
1161 81 0.459604 6 F s 42 0.403295 3 O dxz
1191 42 -0.475894 3 O dxz 57 -0.476039 4 O dxz
1239 42 0.955169 3 O dxz 57 -0.955617 4 O dxz
1241 72 0.328343 5 F dxz 87 -0.328319 6 F dxz
1259 42 -0.659649 3 O dxz 57 -0.658170 4 O dxz
1279 72 0.564129 5 F dxz 87 0.564422 6 F dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/CF3COOmWat_SMD_M062X/
H A DCF3COOmWat_SMD_M062X.out1043 92 -0.406201 7 F s 12 0.292615 1 C dxz
1111 93 -0.562404 7 F px 12 -0.511507 1 C dxz
1112 6 -0.426856 1 C s 102 0.362085 7 F dxz
1113 27 0.336178 2 C dxz 38 -0.285604 3 O py
1161 81 0.459604 6 F s 42 0.403295 3 O dxz
1191 42 -0.475894 3 O dxz 57 -0.476039 4 O dxz
1239 42 0.955169 3 O dxz 57 -0.955617 4 O dxz
1241 72 0.328343 5 F dxz 87 -0.328319 6 F dxz
1259 42 -0.659649 3 O dxz 57 -0.658170 4 O dxz
1279 72 0.564129 5 F dxz 87 0.564422 6 F dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_s12gh/
H A Ddft_s12gh.out626 46 -0.056545 3 H px 23 -0.050219 1 N dxz
646 37 -0.118417 2 H s 23 0.117204 1 N dxz
654 38 -0.492772 2 H s 23 0.241910 1 N dxz
712 23 0.981495 1 N dxz 22 -0.657535 1 N dxy
743 23 1.701863 1 N dxz 9 1.090217 1 N px
754 10 -1.090217 1 N py 23 -0.911843 1 N dxz
803 6 -0.853572 1 N px 23 0.751470 1 N dxz
3672 17 1.066015 1 O dxz 23 -0.714316 1 O dxz
7339 17 1.070832 1 O dxz 23 -0.712354 1 O dxz
9816 17 1.068599 1 O dxz 23 -0.710409 1 O dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_s12gh/
H A Ddft_s12gh.out626 46 -0.056545 3 H px 23 -0.050219 1 N dxz
646 37 -0.118417 2 H s 23 0.117204 1 N dxz
654 38 -0.492772 2 H s 23 0.241910 1 N dxz
712 23 0.981495 1 N dxz 22 -0.657535 1 N dxy
743 23 1.701863 1 N dxz 9 1.090217 1 N px
754 10 -1.090217 1 N py 23 -0.911843 1 N dxz
803 6 -0.853572 1 N px 23 0.751470 1 N dxz
3672 17 1.066015 1 O dxz 23 -0.714316 1 O dxz
7339 17 1.070832 1 O dxz 23 -0.712354 1 O dxz
9816 17 1.068599 1 O dxz 23 -0.710409 1 O dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/lys_qmmm/
H A Dlys_qmmm.out780 27 -0.545107 2 N dxz 11 0.525894 1 F dxy
784 12 0.197659 1 F dxz 22 -0.149835 2 N px
790 27 0.902680 2 N dxz 13 -0.463884 1 F dyy
791 12 -0.443772 1 F dxz 14 -0.429205 1 F dyz
812 12 0.324473 1 F dxz 4 -0.310361 1 F py
822 12 0.453647 1 F dxz 5 -0.286575 1 F pz
832 12 0.424502 1 F dxz 24 -0.214195 2 N pz
840 11 1.125586 1 F dxy 12 -1.087436 1 F dxz
861 27 0.604372 2 N dxz 35 -0.559369 5 H s
870 26 1.134851 2 N dxy 27 -0.894426 2 N dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/lys_qmmm/
H A Dlys_qmmm.out780 27 -0.545107 2 N dxz 11 0.525894 1 F dxy
784 12 0.197659 1 F dxz 22 -0.149835 2 N px
790 27 0.902680 2 N dxz 13 -0.463884 1 F dyy
791 12 -0.443772 1 F dxz 14 -0.429205 1 F dyz
812 12 0.324473 1 F dxz 4 -0.310361 1 F py
822 12 0.453647 1 F dxz 5 -0.286575 1 F pz
832 12 0.424502 1 F dxz 24 -0.214195 2 N pz
840 11 1.125586 1 F dxy 12 -1.087436 1 F dxz
861 27 0.604372 2 N dxz 35 -0.559369 5 H s
870 26 1.134851 2 N dxy 27 -0.894426 2 N dxz
[all …]

12345678910>>...31