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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_1_m06_0/
H A Dmetagga_li4h4_1_m06_0.out1502 85 3.174724 5 Li dxz 143 -3.189271 7 Li dxz
1629 108 -0.918596 6 Li dxz 20 -0.906736 1 Li dxz
3076 143 -3.240849 7 Li dxz 85 3.223705 5 Li dxz
3196 108 -0.765802 6 Li dxz 20 -0.751884 1 Li dxz
3346 79 -0.739692 5 Li dxz 137 0.740877 7 Li dxz
4974 85 3.168947 5 Li dxz 143 -3.177127 7 Li dxz
5103 108 -0.973927 6 Li dxz 20 -0.961320 1 Li dxz
5243 79 -0.723951 5 Li dxz 137 0.724541 7 Li dxz
5252 114 -1.548856 6 Li dxz 26 1.539887 1 Li dxz
6548 85 3.204134 5 Li dxz 143 -3.217128 7 Li dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_1_m06_0/
H A Dmetagga_li4h4_1_m06_0.out1502 85 3.174724 5 Li dxz 143 -3.189271 7 Li dxz
1629 108 -0.918596 6 Li dxz 20 -0.906736 1 Li dxz
3076 143 -3.240849 7 Li dxz 85 3.223705 5 Li dxz
3196 108 -0.765802 6 Li dxz 20 -0.751884 1 Li dxz
3346 79 -0.739692 5 Li dxz 137 0.740877 7 Li dxz
4974 85 3.168947 5 Li dxz 143 -3.177127 7 Li dxz
5103 108 -0.973927 6 Li dxz 20 -0.961320 1 Li dxz
5243 79 -0.723951 5 Li dxz 137 0.724541 7 Li dxz
5252 114 -1.548856 6 Li dxz 26 1.539887 1 Li dxz
6548 85 3.204134 5 Li dxz 143 -3.217128 7 Li dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_nwdft_1ar/
H A Dnwxc_ad_nwdft_1ar.out1349 16 -0.342055 1 Ar dxz
1362 16 -0.399811 1 Ar dxz
2213 16 0.216666 1 Ar dxz
2526 16 -0.364023 1 Ar dxz
3094 16 0.365878 1 Ar dxz
3378 16 -0.172261 1 Ar dxz
3972 16 -0.289457 1 Ar dxz
4266 16 -0.491528 1 Ar dxz
4573 16 -0.391342 1 Ar dxz
4854 16 0.182628 1 Ar dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_nwdft_1ar/
H A Dnwxc_ad_nwdft_1ar.out1349 16 -0.342055 1 Ar dxz
1362 16 -0.399811 1 Ar dxz
2213 16 0.216666 1 Ar dxz
2526 16 -0.364023 1 Ar dxz
3094 16 0.365878 1 Ar dxz
3378 16 -0.172261 1 Ar dxz
3972 16 -0.289457 1 Ar dxz
4266 16 -0.491528 1 Ar dxz
4573 16 -0.391342 1 Ar dxz
4854 16 0.182628 1 Ar dxz
[all …]
/dports/science/openmx/openmx3.8/work/geoopt_example/
H A DC16_RF.out2602 dxz 0 0.009769538 0.009769538 0.019539077 0.000000000
2626 dxz 0 0.020930303 0.020930303 0.041860607 0.000000000
2650 dxz 0 0.019635429 0.019635429 0.039270858 0.000000000
2674 dxz 0 0.018786030 0.018786030 0.037572060 0.000000000
2698 dxz 0 0.018667278 0.018667278 0.037334556 0.000000000
2722 dxz 0 0.018482319 0.018482319 0.036964639 0.000000000
2746 dxz 0 0.018455848 0.018455848 0.036911696 0.000000000
2770 dxz 0 0.018486031 0.018486031 0.036972063 0.000000000
2794 dxz 0 0.018486029 0.018486029 0.036972057 0.000000000
2818 dxz 0 0.018455839 0.018455839 0.036911678 0.000000000
[all …]
H A DC16_EF.out2601 dxz 0 0.009769766 0.009769766 0.019539532 0.000000000
2625 dxz 0 0.020933639 0.020933639 0.041867277 0.000000000
2649 dxz 0 0.019637207 0.019637207 0.039274414 0.000000000
2673 dxz 0 0.018787400 0.018787400 0.037574800 0.000000000
2697 dxz 0 0.018669135 0.018669135 0.037338270 0.000000000
2721 dxz 0 0.018483053 0.018483053 0.036966106 0.000000000
2745 dxz 0 0.018454906 0.018454906 0.036909812 0.000000000
2769 dxz 0 0.018484671 0.018484671 0.036969341 0.000000000
2793 dxz 0 0.018484668 0.018484668 0.036969336 0.000000000
2817 dxz 0 0.018454901 0.018454901 0.036909801 0.000000000
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_0_m11_m11/
H A Dmetagga_li4h4_0_m11_m11.out1147 26 -0.684866 1 Li dxz 85 0.685000 5 Li dxz
1148 114 -0.684144 6 Li dxz 143 0.683987 7 Li dxz
1157 26 -0.648074 1 Li dxz 85 0.647849 5 Li dxz
1158 114 -0.648214 6 Li dxz 143 0.648418 7 Li dxz
1168 26 -0.739870 1 Li dxz 114 0.739881 6 Li dxz
1178 26 -0.607131 1 Li dxz 114 0.607140 6 Li dxz
1188 85 -0.766390 5 Li dxz 143 0.766396 7 Li dxz
1199 85 2.596301 5 Li dxz 143 -2.595679 7 Li dxz
2150 26 -0.684335 1 Li dxz 85 0.684307 5 Li dxz
2151 114 -0.684283 6 Li dxz 143 0.684307 7 Li dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_0_m11_m11/
H A Dmetagga_li4h4_0_m11_m11.out1147 26 -0.684866 1 Li dxz 85 0.685000 5 Li dxz
1148 114 -0.684144 6 Li dxz 143 0.683987 7 Li dxz
1157 26 -0.648074 1 Li dxz 85 0.647849 5 Li dxz
1158 114 -0.648214 6 Li dxz 143 0.648418 7 Li dxz
1168 26 -0.739870 1 Li dxz 114 0.739881 6 Li dxz
1178 26 -0.607131 1 Li dxz 114 0.607140 6 Li dxz
1188 85 -0.766390 5 Li dxz 143 0.766396 7 Li dxz
1199 85 2.596301 5 Li dxz 143 -2.595679 7 Li dxz
2150 26 -0.684335 1 Li dxz 85 0.684307 5 Li dxz
2151 114 -0.684283 6 Li dxz 143 0.684307 7 Li dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_nwdft_4p/
H A Dnwxc_nwdft_4p.out2774 16 -0.256261 1 P dxz
2788 16 -0.445758 1 P dxz
3329 16 -0.252898 1 P dxz
3336 16 0.466913 1 P dxz
3868 16 -0.280798 1 P dxz
4429 16 -0.177057 1 P dxz
4556 16 -0.449089 1 P dxz
5643 16 -0.500104 1 P dxz
6201 16 -0.189950 1 P dxz
6761 16 0.221121 1 P dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_nwdft_4p/
H A Dnwxc_nwdft_4p.out2774 16 -0.256261 1 P dxz
2788 16 -0.445758 1 P dxz
3329 16 -0.252898 1 P dxz
3336 16 0.466913 1 P dxz
3868 16 -0.280798 1 P dxz
4429 16 -0.177057 1 P dxz
4556 16 -0.449089 1 P dxz
5643 16 -0.500104 1 P dxz
6201 16 -0.189950 1 P dxz
6761 16 0.221121 1 P dxz
[all …]
/dports/science/openmx/openmx3.8/work/wf_example/
H A DBenzene.out488 dxz 0 0.003147819 0.003147819 0.006295637 0.000000000
512 dxz 0 0.009674763 0.009674763 0.019349526 0.000000000
536 dxz 0 0.009674763 0.009674763 0.019349526 0.000000000
560 dxz 0 0.003147819 0.003147819 0.006295637 0.000000000
584 dxz 0 0.009674763 0.009674763 0.019349527 0.000000000
608 dxz 0 0.009674763 0.009674763 0.019349527 0.000000000
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/be/
H A Dbe.out415 24 1.971276 1 Be dyz 22 -0.953065 1 Be dxz
416 18 -0.535043 1 Be dyz 16 0.258680 1 Be dxz
422 22 1.976199 1 Be dxz 24 0.948197 1 Be dyz
423 16 -0.536379 1 Be dxz 18 -0.257359 1 Be dyz
702 22 1.560213 1 Be dxz 24 -1.519624 1 Be dyz
703 16 -0.413670 1 Be dxz 18 0.402908 1 Be dyz
709 24 1.560213 1 Be dyz 22 1.519624 1 Be dxz
710 18 -0.413670 1 Be dyz 16 -0.402908 1 Be dxz
960 22 2.201901 1 Be dxz 16 -0.605818 1 Be dxz
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/be/
H A Dbe.out415 24 1.971276 1 Be dyz 22 -0.953065 1 Be dxz
416 18 -0.535043 1 Be dyz 16 0.258680 1 Be dxz
422 22 1.976199 1 Be dxz 24 0.948197 1 Be dyz
423 16 -0.536379 1 Be dxz 18 -0.257359 1 Be dyz
702 22 1.560213 1 Be dxz 24 -1.519624 1 Be dyz
703 16 -0.413670 1 Be dxz 18 0.402908 1 Be dyz
709 24 1.560213 1 Be dyz 22 1.519624 1 Be dxz
710 18 -0.413670 1 Be dyz 16 -0.402908 1 Be dxz
960 22 2.201901 1 Be dxz 16 -0.605818 1 Be dxz
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/scf_feco5/
H A Dscf_feco5.out604 26 0.265015 1 Fe dxz 20 0.259014 1 Fe dxz
720 26 0.915814 1 Fe dxz 20 0.893172 1 Fe dxz
751 20 0.368848 1 Fe dxz 26 0.351891 1 Fe dxz
1210 26 0.236504 1 Fe dxz 20 0.231149 1 Fe dxz
1338 26 0.913601 1 Fe dxz 20 0.891015 1 Fe dxz
1362 20 0.443616 1 Fe dxz 26 0.423221 1 Fe dxz
1842 26 0.255477 1 Fe dxz 20 0.249692 1 Fe dxz
1994 20 0.442713 1 Fe dxz 26 0.422360 1 Fe dxz
2458 26 0.266151 1 Fe dxz 20 0.260125 1 Fe dxz
2575 26 0.915322 1 Fe dxz 20 0.892693 1 Fe dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/scf_feco5/
H A Dscf_feco5.out604 26 0.265015 1 Fe dxz 20 0.259014 1 Fe dxz
720 26 0.915814 1 Fe dxz 20 0.893172 1 Fe dxz
751 20 0.368848 1 Fe dxz 26 0.351891 1 Fe dxz
1210 26 0.236504 1 Fe dxz 20 0.231149 1 Fe dxz
1338 26 0.913601 1 Fe dxz 20 0.891015 1 Fe dxz
1362 20 0.443616 1 Fe dxz 26 0.423221 1 Fe dxz
1842 26 0.255477 1 Fe dxz 20 0.249692 1 Fe dxz
1994 20 0.442713 1 Fe dxz 26 0.422360 1 Fe dxz
2458 26 0.266151 1 Fe dxz 20 0.260125 1 Fe dxz
2575 26 0.915322 1 Fe dxz 20 0.892693 1 Fe dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o2-prop-notrans/
H A Dh2o2-prop-notrans.out726 12 0.757760 1 O dxz 27 -0.749896 2 O dxz
736 14 0.685351 1 O dyz 27 -0.620414 2 O dxz
737 12 0.534746 1 O dxz 30 0.418321 2 O dzz
767 12 -0.580039 1 O dxz 33 -0.384576 3 H px
776 12 1.102607 1 O dxz 27 0.875910 2 O dxz
810 9 0.184365 1 O pz 12 -0.178065 1 O dxz
817 40 -0.519371 4 H pz 27 -0.486265 2 O dxz
818 12 -0.468417 1 O dxz 28 0.470231 2 O dyy
826 27 0.996443 2 O dxz 12 0.730581 1 O dxz
838 27 -0.588144 2 O dxz 13 0.358214 1 O dyy
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o2-prop-notrans/
H A Dh2o2-prop-notrans.out726 12 0.757760 1 O dxz 27 -0.749896 2 O dxz
736 14 0.685351 1 O dyz 27 -0.620414 2 O dxz
737 12 0.534746 1 O dxz 30 0.418321 2 O dzz
767 12 -0.580039 1 O dxz 33 -0.384576 3 H px
776 12 1.102607 1 O dxz 27 0.875910 2 O dxz
810 9 0.184365 1 O pz 12 -0.178065 1 O dxz
817 40 -0.519371 4 H pz 27 -0.486265 2 O dxz
818 12 -0.468417 1 O dxz 28 0.470231 2 O dyy
826 27 0.996443 2 O dxz 12 0.730581 1 O dxz
838 27 -0.588144 2 O dxz 13 0.358214 1 O dyy
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/dft_feco5/
H A Ddft_feco5.out898 17 0.306789 1 Fe dxz 30 -0.250370 2 C px
1028 17 0.373474 1 Fe dxz 61 0.192703 4 O py
1036 17 1.323214 1 Fe dxz 23 -0.387655 1 Fe dxz
1060 17 0.811850 1 Fe dxz 19 -0.565914 1 Fe dyz
1070 19 0.811850 1 Fe dyz 17 0.565914 1 Fe dxz
1250 23 4.686893 1 Fe dxz 25 -2.921561 1 Fe dyz
1260 25 4.686893 1 Fe dyz 23 2.921561 1 Fe dxz
1280 25 1.547360 1 Fe dyz 23 -0.853873 1 Fe dxz
1290 23 1.547360 1 Fe dxz 25 0.853873 1 Fe dyz
1946 17 1.375732 1 Fe dxz 23 -0.383831 1 Fe dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/dft_feco5/
H A Ddft_feco5.out898 17 0.306789 1 Fe dxz 30 -0.250370 2 C px
1028 17 0.373474 1 Fe dxz 61 0.192703 4 O py
1036 17 1.323214 1 Fe dxz 23 -0.387655 1 Fe dxz
1060 17 0.811850 1 Fe dxz 19 -0.565914 1 Fe dyz
1070 19 0.811850 1 Fe dyz 17 0.565914 1 Fe dxz
1250 23 4.686893 1 Fe dxz 25 -2.921561 1 Fe dyz
1260 25 4.686893 1 Fe dyz 23 2.921561 1 Fe dxz
1280 25 1.547360 1 Fe dyz 23 -0.853873 1 Fe dxz
1290 23 1.547360 1 Fe dxz 25 0.853873 1 Fe dyz
1946 17 1.375732 1 Fe dxz 23 -0.383831 1 Fe dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/metagga_li4h4_0_m11_0/
H A Dmetagga_li4h4_0_m11_0.out1115 26 -0.495739 1 Li dxz 85 0.495753 5 Li dxz
1123 26 -0.775724 1 Li dxz 85 0.775743 5 Li dxz
1124 114 -0.775775 6 Li dxz 143 0.775767 7 Li dxz
1164 26 -0.682769 1 Li dxz 114 0.682780 6 Li dxz
1174 26 -0.562170 1 Li dxz 114 0.562172 6 Li dxz
1185 85 0.702075 5 Li dxz 143 -0.702082 7 Li dxz
1195 85 2.466088 5 Li dxz 143 -2.465624 7 Li dxz
2114 26 -0.765500 1 Li dxz 85 0.765487 5 Li dxz
2115 114 -0.765432 6 Li dxz 143 0.765424 7 Li dxz
2126 26 -0.515854 1 Li dxz 85 0.515831 5 Li dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/metagga_li4h4_0_m11_0/
H A Dmetagga_li4h4_0_m11_0.out1115 26 -0.495739 1 Li dxz 85 0.495753 5 Li dxz
1123 26 -0.775724 1 Li dxz 85 0.775743 5 Li dxz
1124 114 -0.775775 6 Li dxz 143 0.775767 7 Li dxz
1164 26 -0.682769 1 Li dxz 114 0.682780 6 Li dxz
1174 26 -0.562170 1 Li dxz 114 0.562172 6 Li dxz
1185 85 0.702075 5 Li dxz 143 -0.702082 7 Li dxz
1195 85 2.466088 5 Li dxz 143 -2.465624 7 Li dxz
2114 26 -0.765500 1 Li dxz 85 0.765487 5 Li dxz
2115 114 -0.765432 6 Li dxz 143 0.765424 7 Li dxz
2126 26 -0.515854 1 Li dxz 85 0.515831 5 Li dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_ad_tddft_1xe/
H A Dnwxc_ad_tddft_1xe.out1422 30 1.864852 5 Xe dxz 24 -0.749323 5 Xe dxz
1515 36 1.817695 5 Xe dxz 30 0.625311 5 Xe dxz
1937 30 1.865808 5 Xe dxz 24 -0.748411 5 Xe dxz
2030 36 1.817736 5 Xe dxz 30 0.622549 5 Xe dxz
2465 30 1.866356 5 Xe dxz 24 -0.747309 5 Xe dxz
2558 36 1.817757 5 Xe dxz 30 0.620998 5 Xe dxz
2997 30 1.866267 5 Xe dxz 24 -0.747305 5 Xe dxz
3090 36 1.817754 5 Xe dxz 30 0.621264 5 Xe dxz
3518 30 1.865812 5 Xe dxz 24 -0.748417 5 Xe dxz
3611 36 1.817736 5 Xe dxz 30 0.622536 5 Xe dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_tddft_1xe/
H A Dnwxc_tddft_1xe.out1422 30 1.864852 5 Xe dxz 24 -0.749323 5 Xe dxz
1515 36 1.817695 5 Xe dxz 30 0.625311 5 Xe dxz
1937 30 1.865808 5 Xe dxz 24 -0.748411 5 Xe dxz
2030 36 1.817736 5 Xe dxz 30 0.622549 5 Xe dxz
2465 30 1.866356 5 Xe dxz 24 -0.747309 5 Xe dxz
2558 36 1.817757 5 Xe dxz 30 0.620998 5 Xe dxz
2997 30 1.866267 5 Xe dxz 24 -0.747305 5 Xe dxz
3090 36 1.817754 5 Xe dxz 30 0.621264 5 Xe dxz
3518 30 1.865812 5 Xe dxz 24 -0.748417 5 Xe dxz
3611 36 1.817736 5 Xe dxz 30 0.622536 5 Xe dxz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/nwxc_mx_tddft_1xe/
H A Dnwxc_mx_tddft_1xe.out1422 30 1.864852 5 Xe dxz 24 -0.749323 5 Xe dxz
1515 36 1.817695 5 Xe dxz 30 0.625311 5 Xe dxz
1937 30 1.865808 5 Xe dxz 24 -0.748411 5 Xe dxz
2030 36 1.817736 5 Xe dxz 30 0.622549 5 Xe dxz
2465 30 1.866356 5 Xe dxz 24 -0.747309 5 Xe dxz
2558 36 1.817757 5 Xe dxz 30 0.620998 5 Xe dxz
2997 30 1.866267 5 Xe dxz 24 -0.747305 5 Xe dxz
3090 36 1.817754 5 Xe dxz 30 0.621264 5 Xe dxz
3518 30 1.865812 5 Xe dxz 24 -0.748417 5 Xe dxz
3611 36 1.817736 5 Xe dxz 30 0.622536 5 Xe dxz
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/nwxc_ad_tddft_1xe/
H A Dnwxc_ad_tddft_1xe.out1422 30 1.864852 5 Xe dxz 24 -0.749323 5 Xe dxz
1515 36 1.817695 5 Xe dxz 30 0.625311 5 Xe dxz
1937 30 1.865808 5 Xe dxz 24 -0.748411 5 Xe dxz
2030 36 1.817736 5 Xe dxz 30 0.622549 5 Xe dxz
2465 30 1.866356 5 Xe dxz 24 -0.747309 5 Xe dxz
2558 36 1.817757 5 Xe dxz 30 0.620998 5 Xe dxz
2997 30 1.866267 5 Xe dxz 24 -0.747305 5 Xe dxz
3090 36 1.817754 5 Xe dxz 30 0.621264 5 Xe dxz
3518 30 1.865812 5 Xe dxz 24 -0.748417 5 Xe dxz
3611 36 1.817736 5 Xe dxz 30 0.622536 5 Xe dxz
[all …]

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