echo start cytosine_oh permanent_dir /dtemp/nwchem_user memory stack 1300 mb heap 100 mb global 2000 mb noverify geometry units bohr noautosym C -0.88585950 -2.67531900 -0.80252415 C 1.83250395 -1.94806964 -0.92232063 C 2.46979608 0.59626734 -0.06738289 N 0.81506782 2.35228727 0.44314268 C -1.72632547 1.87745746 -0.06014199 N -2.37724606 -0.45255919 -1.16224647 O -3.38053327 3.44647379 0.33508870 N 4.94688010 1.13240987 0.21358662 H -1.35612541 -4.08910710 -2.24485177 H 3.28179767 -3.38084721 -1.21836650 H -4.28198798 -0.71685946 -1.16156268 H 5.41251821 2.86592369 0.88241272 H 6.28781773 -0.21710736 0.06809531 O -1.36453915 -3.96811090 1.54700866 H -1.18842914 -2.71714154 2.88370944 end basis spherical H S 33.8650140 0.0060680 5.0947880 0.0453160 1.1587860 0.2028460 0.3258400 0.5037090 H S 0.1027410 1.0000000 H S 0.0324000 1.0000000 H P 1.1588000 0.1884400 0.3258000 0.8824200 H P 0.1027000 0.1178000 0.0324000 0.0042000 #BASIS SET: (10s,6p,4d) -> [5s,3p,2d] C S 5240.6353000 0.0009370 782.2048000 0.0072280 178.3508300 0.0363440 50.8159420 0.1306000 16.8235620 0.3189310 C S 6.1757760 0.4387420 2.4180490 0.2149740 C S 0.5119000 1.0000000 C S 0.1565900 1.0000000 C S 0.0479000 1.0000000 C P 18.8418000 0.0138870 4.1592400 0.0862790 1.2067100 0.2887440 0.3855400 0.4994110 C P 0.1219400 1.0000000 C P 0.0385680 1.0000000 C D 1.2067000 0.2628500 0.3855000 0.8043000 C D 0.1219000 0.6535000 0.0386000 0.8636000 #BASIS SET: (10s,6p,4d) -> [5s,3p,2d] N S 8104.0716000 0.0008020 1216.0215000 0.0061740 277.2342800 0.0312330 76.9040230 0.1151980 25.8744190 0.2969510 N S 9.3467670 0.4473490 3.5797940 0.2450030 N S 0.7396100 1.0000000 N S 0.2226170 1.0000000 N S 0.0670060 1.0000000 N P 26.8689870 0.0144780 5.9912270 0.0911560 1.7508420 0.2974200 0.5605110 0.4937960 N P 0.1759480 1.0000000 N P 0.0552310 1.0000000 N D 1.7508000 0.2247700 0.5605000 0.6595600 N D 0.1795900 0.8713600 0.0552000 0.7042200 #BASIS SET: (10s,6p,4d) -> [5s,3p,2d] O S 10662.2850000 0.0007990 1599.7097000 0.0061530 364.7252600 0.0311570 103.6517900 0.1155960 33.9058050 0.3015520 O S 12.2874690 0.4448700 4.7568050 0.2431720 O S 1.0042710 1.0000000 O S 0.3006860 1.0000000 O S 0.0900300 1.0000000 O P 34.8564630 0.0156480 7.8431310 0.0981970 2.3062490 0.3077680 0.7231640 0.4924700 O P 0.2148820 1.0000000 O P 0.0638500 1.0000000 O D 2.3062000 0.2027000 0.7232000 0.5791000 O D 0.2149000 0.7854500 0.0639000 0.5338700 end scf thresh 1e-10 tol2e 1e-10 doublet uhf end tce freeze atomic tilesize 40 thresh 1e-4 ccsd nroots 1 end task tce energy