OH radical #P wB97XD/6-311++g** opt Full point group C*V NOp 4 SCF Done: E(UwB97XD) = -75.7343761552 A.U. after 8 cycles 8 0.00000 0.00000 0.10785 1 0.00000 0.00000 -0.86283 OH-CCSD radical #P CCSD/6-31++G** opt Full point group C*V NOp 4 DE(Corr)= -0.16291087 E(CORR)= -75.555839500 Delta=-7.10D-09 8 0.00000 0.00000 0.10843 1 0.00000 0.00000 -0.86747 OHn-scrf anion #P wB97XD/6-311++g** opt scrf=cosmo Full point group C*V NOp 4 SCF Done: E(RwB97XD) = -75.9403788045 A.U. after 9 cycles 8 0.00000 0.00000 0.10666 1 0.00000 0.00000 -0.85332 water #P wB97XD/6-311++g** opt Full point group C2V SCF Done: E(RwB97XD) = -76.4323463891 SCF Done: E(RwB97XD) = -76.4450323398 with SCRF 8 0.00000 0.00000 0.11639 1 0.00000 0.76087 -0.46557 1 0.00000 -0.76087 -0.46557 water-CCSD #P ccsd/6-31++g** opt Full point group C2V NOp 4 DE(Corr)= -0.21068707 E(CORR)= -76.241204337 Delta=-7.51D-09 8 0.00000 0.00000 0.11658 1 0.00000 0.76554 -0.46634 1 0.00000 -0.76554 -0.46634 pyridine #P wB97XD/6-311++g** opt Full point group C2V SCF Done: E(RwB97XD) = -248.255922551 SCF Done: E(RwB97XD) = -248.264773796 SCRF 7 0.00000 0.00000 1.41289 6 0.00000 0.00000 -1.37908 6 0.00000 1.13752 0.71937 6 0.00000 -1.13752 0.71937 6 0.00000 1.19346 -0.66992 6 0.00000 -1.19346 -0.66992 1 0.00000 0.00000 -2.46361 1 0.00000 2.05260 1.30514 1 0.00000 -2.05260 1.30514 1 0.00000 2.15033 -1.17794 1 0.00000 -2.15033 -1.17794 pyridine-CCSD #P ccsd/6-31++g** opt Full point group C2V NOp 4 DE(Corr)= -0.85667469 E(CORR)= -247.56732373 Delta=-6.67D-10 7 0.00000 0.00000 1.42560 6 0.00000 0.00000 -1.38804 6 0.00000 1.14468 0.72210 6 0.00000 -1.14468 0.72210 6 0.00000 1.19978 -0.67462 6 0.00000 -1.19978 -0.67462 1 0.00000 0.00000 -2.47080 1 0.00000 2.05709 1.30677 1 0.00000 -2.05709 1.30677 1 0.00000 2.15555 -1.18174 1 0.00000 -2.15555 -1.18174 pyridine-H radical #P wB97XD/6-311++g** opt Full point group CS NOp 2 SCF Done: E(UwB97XD) = -248.817480934 A.U. after 20 cycles 7 0.00000 1.34400 0.00000 6 -1.20800 0.65200 0.00000 6 -1.21200 -0.70600 0.00000 6 0.00000 -1.44200 0.00000 6 1.21200 -0.70600 0.00000 6 1.20800 0.65200 0.00000 1 -2.10500 1.25400 0.00000 1 -2.16700 -1.21700 0.00000 1 0.00000 -2.52300 0.00000 1 2.16700 -1.21700 0.00000 1 2.10500 1.25400 0.00000 1 0.00000 2.34700 0.00000 pyridine-H-CCSD radical #P CCSD/6-31++g** opt Full point group C2V NOp 4 DE(Corr)= -0.85528968 E(CORR)= -248.11550471 Delta=-4.24D-09 7 0.00000 0.00000 1.35218 6 0.00000 1.21364 0.65562 6 0.00000 1.21897 -0.71080 6 0.00000 0.00000 -1.45081 6 0.00000 -1.21897 -0.71080 6 0.00000 -1.21364 0.65562 1 0.00000 2.10882 1.25896 1 0.00000 2.17342 -1.22068 1 0.00000 0.00000 -2.53036 1 0.00000 -2.17342 -1.22068 1 0.00000 -2.10882 1.25896 1 0.00000 0.00000 2.35559 pyridine-Hp-scrf cation #P wB97XD/6-311++g** opt scrf=cosmo Full point group CS NOp 2 SCF Done: E(RwB97XD) = -248.721816822 A.U. after 9 cycles 7 0.00000 1.30190 0.00000 6 -1.18031 0.66391 0.00000 6 -1.20521 -0.71372 0.00000 6 -0.00024 -1.40871 0.00000 6 1.20507 -0.71357 0.00000 6 1.18068 0.66363 0.00000 1 -2.06525 1.28493 0.00000 1 -2.15639 -1.22792 0.00000 1 0.00041 -2.49212 0.00000 1 2.15565 -1.22890 0.00000 1 2.06542 1.28488 0.00000 1 0.00024 2.31666 0.00000 pyridine-npi #P wB97XD/6-311++g** td(nstate=2,root=1) opt Full point group C2V NOp 4 Total Energy, E(TD-HF/TD-KS) = -248.087198770 7 0.00000 0.00000 1.30418 6 0.00000 0.00000 -1.36135 6 0.00000 1.22657 0.73096 6 0.00000 -1.22657 0.73096 6 0.00000 1.22078 -0.64231 6 0.00000 -1.22078 -0.64231 1 0.00000 0.00000 -2.44193 1 0.00000 2.10900 1.35391 1 0.00000 -2.10900 1.35391 1 0.00000 2.18098 -1.14550 1 0.00000 -2.18098 -1.14550 pyridine-npi-SAC #P sac-ci=(singlet=(nstate=(0,0,1,0)),MaxR2Op=1000000, TargetState=(Sp Full point group C2V NOp 4 Total energy in au = -247.140573 7 0.00000 0.00000 1.30626 6 0.00000 0.00000 -1.36249 6 0.00000 1.22484 0.72914 6 0.00000 -1.22484 0.72914 6 0.00000 1.22128 -0.64216 6 0.00000 -1.22128 -0.64216 1 0.00000 0.00000 -2.43407 1 0.00000 2.10040 1.34546 1 0.00000 -2.10040 1.34546 1 0.00000 2.17584 -1.13474 1 0.00000 -2.17584 -1.13474 pyridine.h2o-gs-linear #P wB97XD/6-311++g** opt Full point group CS SCF Done: E(RwB97XD) = -324.700520391 SCF Done: E(RwB97XD) = -324.717340299 SCRF 7 0.00000 0.64242 0.00000 6 -0.92118 -0.32224 0.00000 6 -0.60451 -1.67453 0.00000 6 0.73434 -2.04111 0.00000 6 1.69982 -1.04344 0.00000 6 1.28292 0.28131 0.00000 1 -1.95474 0.01099 0.00000 1 -1.39232 -2.41758 0.00000 1 1.02067 -3.08688 0.00000 1 2.75670 -1.28056 0.00000 1 2.00905 1.08854 0.00000 1 -0.96557 2.31466 0.00000 8 -1.67396 2.98073 0.00000 1 -1.23045 3.82811 0.00000 pyridine.h2o-gs-linear-CCSD #P ccsd/6-31++g** opt Full point group CS NOp 2 DE(Corr)= -1.0702988 E(CORR)= -323.81971922 Delta=-8.63D-10 7 0.00000 0.64190 0.00000 6 -0.91793 -0.34023 0.00000 6 -0.59017 -1.69811 0.00000 6 0.75802 -2.05910 0.00000 6 1.72200 -1.04910 0.00000 6 1.29407 0.28011 0.00000 1 -1.95229 -0.01780 0.00000 1 -1.37296 -2.44469 0.00000 1 1.05078 -3.10132 0.00000 1 2.77905 -1.27926 0.00000 1 2.01320 1.09041 0.00000 1 -1.01292 2.36593 0.00000 8 -1.72637 3.02614 0.00000 1 -1.28991 3.88294 0.00000 pyridine.h2o-gs-linearP non-planar structure #P wB97XD/6-311++g** opt Full point group CS NOp 2 SCF Done: E(RwB97XD) = -324.700765849 A.U. after 8 cycles 7 0.02085 0.59215 0.00000 6 0.01908 -0.09477 1.14241 6 0.01908 -1.48260 1.19472 6 0.01964 -2.18990 0.00000 6 0.01908 -1.48260 -1.19472 6 0.01908 -0.09477 -1.14241 1 0.01482 0.49575 2.05360 1 0.01687 -1.99101 2.15102 1 0.01889 -3.27416 0.00000 1 0.01687 -1.99101 -2.15102 1 0.01482 0.49575 -2.05360 1 -0.12163 2.51476 0.00000 8 -0.17683 3.48607 0.00000 1 0.73236 3.78412 0.00000 pyridine.h2o-gs-linearP-CCSD non-planar structure #P CCSD/6-31++g** opt Full point group CS NOp 2 DE(Corr)= -1.0704395 E(CORR)= -323.82008148 Delta= 7.16D-10 7 0.06069 0.59333 0.00000 6 0.05713 -0.10422 1.14874 6 0.05713 -1.49983 1.20093 6 0.05602 -2.21156 0.00000 6 0.05713 -1.49983 -1.20093 6 0.05713 -0.10422 -1.14874 1 0.05410 0.48381 2.05862 1 0.05331 -2.00730 2.15625 1 0.05526 -3.29410 0.00000 1 0.05331 -2.00730 -2.15625 1 0.05410 0.48381 -2.05862 1 -0.20170 2.56618 0.00000 8 -0.34244 3.52833 0.00000 1 0.53904 3.91299 0.00000 pyridine.h2o-npi-linear GS= -324.672083, TD Singlet= -324.524542, TD Triplet= -324.545044 Open-shell Triplet= -324.545067, Open-shell Triplet + SCRF= -324.561514 7 0.00000 0.66058 0.00000 6 0.66480 -0.46704 0.00000 6 -0.06453 -1.63723 0.00000 6 -1.50994 -1.51894 0.00000 6 -2.09767 -0.27997 0.00000 6 -1.34835 0.91518 0.00000 1 1.75167 -0.42615 0.00000 1 0.45890 -2.58380 0.00000 1 -2.12507 -2.40929 0.00000 1 -3.17965 -0.17361 0.00000 1 -1.72633 1.92331 0.00000 1 2.30649 2.11949 0.00000 8 3.10159 1.58180 0.00000 1 3.83546 2.19964 0.00000 pyridine.h2o-npi-linear-SAC #P sac-ci=(singlet=(nstate=(0,1)),MaxR2Op=1000000, TargetState=(SpinSt Full point group CS NOp 2 Total energy in au = -323.253188 7 0.00000 0.47602 0.00000 6 -1.03959 -0.35568 0.00000 6 -0.76091 -1.69326 0.00000 6 0.61507 -2.10946 0.00000 6 1.61619 -1.15569 0.00000 6 1.33901 0.21114 0.00000 1 -2.03193 0.05614 0.00000 1 -1.57774 -2.38693 0.00000 1 0.86574 -3.15117 0.00000 1 2.65652 -1.42248 0.00000 1 2.05952 0.99868 0.00000 1 -0.68319 2.64299 0.00000 8 -1.37132 3.30046 0.00000 1 -0.93696 4.14457 0.00000 pyridine.h2o-npi-linearP non-planar structure #P wB97XD/6-311++g** td(nstate=1,root=1) opt Full point group CS NOp 2 Total Energy, E(TD-HF/TD-KS) = -324.524478730 7 0.19273 0.48669 0.00000 6 -0.07088 -0.05503 1.21874 6 -0.07088 -1.43021 1.22121 6 0.02516 -2.13778 0.00000 6 -0.07088 -1.43021 -1.22121 6 -0.07088 -0.05503 -1.21874 1 -0.24820 0.57312 2.08225 1 -0.22685 -1.93934 2.16588 1 0.00037 -3.21934 0.00000 1 -0.22685 -1.93934 -2.16588 1 -0.24820 0.57312 -2.08225 1 -0.61337 2.80498 0.00000 8 0.10814 3.43699 0.00000 1 0.89898 2.89365 0.00000 pyridine.h2o-npi-linearP-SAC non-planar structure #P sac-ci=(singlet=(nstate=(1)),MaxR2Op=1000000, TargetState=(SpinStat Full point group CS Total energy in au = -323.234302 7 0.19273 0.56361 0.00000 6 -0.07088 0.02189 1.21874 6 -0.07088 -1.35329 1.22121 6 0.02516 -2.06086 0.00000 6 -0.07088 -1.35329 -1.22121 6 -0.07088 0.02189 -1.21874 1 -0.24820 0.65005 2.08225 1 -0.22685 -1.86242 2.16588 1 0.00037 -3.14241 0.00000 1 -0.22685 -1.86242 -2.16588 1 -0.24820 0.65005 -2.08225 1 -0.61337 2.48190 0.00000 8 0.10814 3.11391 0.00000 1 0.89898 2.57057 0.00000 pyridine.h2o-npi-top #P wB97XD/6-311++g** td(nstate=2,root=1) opt Full point group CS NOp 2 Total Energy, E(TD-HF/TD-KS) = -324.529750520 7 -0.32343 -1.23891 0.00000 6 -0.65746 -0.72286 1.21252 6 -0.65746 -0.72286 -1.21252 6 -0.65746 0.65344 1.22346 6 -0.65746 0.65344 -1.22346 6 -0.53526 1.35552 0.00000 1 -0.88784 -1.36163 2.05572 1 -0.88784 -1.36163 -2.05572 1 -0.85357 1.16757 2.15801 1 -0.85357 1.16757 -2.15801 1 -0.56864 2.43740 0.00000 1 2.24158 0.77454 0.00000 1 1.88952 -0.68935 0.00000 8 2.64686 -0.09527 0.00000 pyridine.h2o-npi-top-SAC #P sac-ci=(singlet=(nstate=(2,0)),MaxR2Op=1000000,maxitlin=400,maxitsa Full point group CS NOp 2 Total energy in au = -323.250714 7 -0.44802 -1.29888 0.00000 6 -0.64733 -0.74088 1.19369 6 -0.64733 -0.74088 -1.19369 6 -0.64733 0.63527 1.22426 6 -0.64733 0.63527 -1.22426 6 -0.58502 1.33060 0.00000 1 -0.76033 -1.36632 2.05989 1 -0.76033 -1.36632 -2.05989 1 -0.79780 1.12199 2.16889 1 -0.79780 1.12199 -2.16889 1 -0.64827 2.40160 0.00000 1 2.29712 0.88109 0.00000 1 1.98802 -0.60150 0.00000 8 2.70770 0.02292 0.00000 pyridine.h2o-npi-PCETP non-planar structure #P wB97XD/6-311++g** td(nstate=1,root=1) opt Full point group C1 NOp 1 Total Energy, E(TD-HF/TD-KS) = -324.573128662 7 -0.22017 1.29602 0.40168 6 -0.68631 1.00197 -0.83827 6 -0.93512 -0.29497 -1.17388 6 -0.75442 -1.30160 -0.21012 6 -0.36345 -0.95366 1.08074 6 -0.08890 0.35972 1.36140 1 -0.73872 1.82374 -1.53933 1 -1.19478 -0.53832 -2.19499 1 -0.89853 -2.34147 -0.46799 1 -0.24781 -1.69181 1.86109 1 0.20124 0.71287 2.33945 1 -0.01693 2.25389 0.63319 8 2.35550 -0.18020 -0.44473 1 2.56188 -0.71815 -1.20451 pyridine.h2o-npi-PCETP-SAC non-planar structure #P sac-ci=(singlet=(nstate=(1)),MaxR2Op=1000000, TargetState=(SpinStat Full point group C1 Total energy in au = -323.233487 7 -0.21792 1.32081 0.37939 6 -0.68883 0.98358 -0.86733 6 -0.93571 -0.32036 -1.17233 6 -0.75501 -1.31089 -0.18536 6 -0.36251 -0.93182 1.10784 6 -0.08731 0.38173 1.36594 1 -0.74290 1.77998 -1.58289 1 -1.21014 -0.58169 -2.17774 1 -0.90368 -2.34728 -0.42429 1 -0.24772 -1.65477 1.89358 1 0.20495 0.74740 2.33061 1 -0.01637 2.27123 0.58627 8 2.35715 -0.19041 -0.44711 1 2.56032 -0.75066 -1.19697 pyridine.h2o-npi-PCET GS= -324.573803, TD Singlet= -324.578169, TD Triplet= -324.578253 Open-shell Triplet= -324.554826, Open-shell Triplet + SCRF= -324.570824 GS SCRF= -324.660091 7 0.00000 0.75157 0.00000 6 0.66299 -0.46087 0.00000 6 -0.04275 -1.62068 0.00000 6 -1.45192 -1.61414 0.00000 6 -2.09924 -0.35729 0.00000 6 -1.39213 0.80049 0.00000 1 1.73221 -0.41062 0.00000 1 0.49946 -2.55742 0.00000 1 -2.01016 -2.53818 0.00000 1 -3.18117 -0.29084 0.00000 1 -1.84385 1.78035 0.00000 1 0.53986 1.59476 0.00000 8 3.25049 1.83263 0.00000 1 4.19806 2.01483 0.00000 pyridine.h2o-npi-PCET-SAC #P sac-ci=(singlet=(nstate=(0,1)),MaxR2Op=1000000, TargetState=(SpinSt Full point group CS NOp 2 Total energy in au = -323.283090 7 0.00000 0.65312 0.00000 6 0.89319 -0.40250 0.00000 6 0.39060 -1.68946 0.00000 6 -0.98640 -1.93699 0.00000 6 -1.86951 -0.82031 0.00000 6 -1.37098 0.44353 0.00000 1 1.92928 -0.16290 0.00000 1 1.09056 -2.50302 0.00000 1 -1.37407 -2.93462 0.00000 1 -2.93342 -0.95382 0.00000 1 -1.97340 1.32695 0.00000 1 0.35703 1.57049 0.00000 8 2.30213 2.73005 0.00000 1 2.14562 3.67907 0.00000 pyridine.h2o-npi-TS GS= -324.671393, TD Singlet= -324.516774, TD Triplet= -324.535773 Open-shell Triplet= -324.535686, Open-shell Triplet + SCRF= -324.551393 7 0.00000 0.62768 0.00000 6 -1.22088 0.00928 0.00000 6 -1.21447 -1.35806 0.00000 6 0.00533 -2.07893 0.00000 6 1.21618 -1.35802 0.00000 6 1.22748 0.01272 0.00000 1 -2.11025 0.62256 0.00000 1 -2.17383 -1.86281 0.00000 1 0.00686 -3.15958 0.00000 1 2.17553 -1.86376 0.00000 1 2.11990 0.61948 0.00000 1 -0.11292 2.02312 0.00000 8 -0.10189 3.06940 0.00000 1 0.82808 3.31002 0.00000 pyridine-pipi #P wB97XD/6-311++g** td(nstate=4,root=3) opt Full point group C2V NOp 4 Total Energy, E(TD-HF/TD-KS) = -248.055566644 7 0.00000 0.00000 1.48224 6 0.00000 0.00000 -1.45095 6 0.00000 1.13971 0.73618 6 0.00000 -1.13971 0.73618 6 0.00000 1.19450 -0.68639 6 0.00000 -1.19450 -0.68639 1 0.00000 0.00000 -2.53051 1 0.00000 2.06941 1.29631 1 0.00000 -2.06941 1.29631 1 0.00000 2.16661 -1.16478 1 0.00000 -2.16661 -1.16478 pyridine.h2o-pipi-linear GS= -324.693697, TD Singlet= -324.500601, TD Triplet= -324.561278 Open-shell Triplet= -324.534946, Open-shell Triplet + SCRF= -324.554701 7 0.00000 0.71339 0.00000 6 -0.90543 -0.30816 0.00000 6 -0.57320 -1.68983 0.00000 6 0.78319 -2.10406 0.00000 6 1.72870 -1.04902 0.00000 6 1.29978 0.30712 0.00000 1 -1.94786 -0.00652 0.00000 1 -1.38072 -2.41172 0.00000 1 1.07282 -3.14381 0.00000 1 2.79349 -1.24893 0.00000 1 2.04395 1.09642 0.00000 1 -1.02220 2.33299 0.00000 8 -1.77177 2.95307 0.00000 1 -1.38348 3.82704 0.00000 pyridine.h2o-pipi-TS GS= -324.678972, TD Singlet= -324.483855, TD Triplet= -324.545869 Open-shell Triplet= -324.526744, Open-shell Triplet + SCRF= -324.549417 7 0.00000 0.66948 0.00000 6 1.22053 0.00826 0.00000 6 1.32314 -1.35181 0.00000 6 0.16328 -2.16669 0.00000 6 -1.07761 -1.49898 0.00000 6 -1.13861 -0.13245 0.00000 1 2.10495 0.63365 0.00000 1 2.31111 -1.79891 0.00000 1 0.22859 -3.24527 0.00000 1 -2.00671 -2.05911 0.00000 1 -2.09539 0.37643 0.00000 1 -0.09349 2.22668 0.00000 8 -0.27032 3.32257 0.00000 1 -1.23090 3.44953 0.00000 pyridine.h2o-cyclic_alcohol #P wB97XD/6-311++G** opt=modredundant Full point group C1 NOp 1 SCF Done: E(RwB97XD) = -324.673990421 A.U. after 8 cycles 7 0.20747 -1.14518 -0.49087 6 -1.04351 -1.17072 0.06103 6 1.05549 0.02168 -0.40766 6 -1.70772 -0.02983 0.34683 6 0.20469 1.25486 -0.42456 6 -1.06777 1.21835 0.01166 1 -1.47917 -2.15260 0.20316 1 -2.71095 -0.06309 0.74657 1 0.68565 2.18348 -0.70635 1 -1.63877 2.13860 0.08122 1 1.76094 -0.00677 -1.23949 1 0.68248 -2.02353 -0.61648 8 1.90343 -0.00921 0.74274 1 1.37294 0.24782 1.50176 pyridazine #P wB97XD/6-311++g** opt Full point group C2V SCF Done: E(RwB97XD) = -264.256362311 SCF Done: E(RwB97XD) = -264.271473657 SCRF 7 0.00000 0.66175 -1.22436 6 0.00000 -0.68857 1.17450 6 0.00000 1.31704 -0.06848 7 0.00000 -0.66175 -1.22436 6 0.00000 0.68857 1.17450 6 0.00000 -1.31704 -0.06848 1 0.00000 -1.26716 2.09042 1 0.00000 2.39826 -0.15601 1 0.00000 1.26716 2.09042 1 0.00000 -2.39826 -0.15601 pyridazine-CCSD #P ccsd/6-31++g** opt Full point group C2V NOp 4 DE(Corr)= -0.88300842 E(CORR)= -263.54440181 Delta= 3.52D-10 7 0.00000 0.67166 -1.23405 6 0.00000 -0.69123 1.18381 6 0.00000 1.32522 -0.06814 7 0.00000 -0.67166 -1.23405 6 0.00000 0.69123 1.18381 6 0.00000 -1.32522 -0.06814 1 0.00000 -1.27025 2.09757 1 0.00000 2.40413 -0.15330 1 0.00000 1.27025 2.09757 1 0.00000 -2.40413 -0.15330 pyridazine-H radical #P wB97XD/6-311++g** opt Full point group CS NOp 2 SCF Done: E(UwB97XD) = -264.839704123 A.U. after 14 cycles 7 0.00000 1.29960 0.00000 6 -0.05673 -1.40453 0.00000 6 1.19615 0.62401 0.00000 7 -1.23930 0.70482 0.00000 6 1.19987 -0.72962 0.00000 6 -1.20594 -0.61469 0.00000 1 -0.12878 -2.48269 0.00000 1 2.08713 1.23785 0.00000 1 2.13903 -1.26660 0.00000 1 -2.18980 -1.07344 0.00000 1 -0.03261 2.30294 0.00000 pyridazine-H-CCSD radical #P CCSD/6-31++g** opt Full point group CS NOp 2 DE(Corr)= -0.87933010 E(CORR)= -264.11325707 Delta= 2.60D-10 7 0.00000 1.30799 0.00000 6 -0.05569 -1.41413 0.00000 6 1.20287 0.62678 0.00000 7 -1.24725 0.71021 0.00000 6 1.20678 -0.73368 0.00000 6 -1.21268 -0.61928 0.00000 1 -0.12640 -2.49117 0.00000 1 2.09217 1.24036 0.00000 1 2.14480 -1.26981 0.00000 1 -2.19465 -1.07632 0.00000 1 -0.03281 2.31146 0.00000 pyridazine-Hp-scrf cation #P wB97XD/6-311++g** opt scrf=cosmo Full point group CS NOp 2 SCF Done: E(RwB97XD) = -264.721608063 A.U. after 9 cycles 7 0.00000 1.27191 0.00000 6 -0.04360 -1.38795 0.00000 6 1.16501 0.64131 0.00000 7 -1.19134 0.70984 0.00000 6 1.17319 -0.74967 0.00000 6 -1.20972 -0.60631 0.00000 1 -0.12076 -2.46763 0.00000 1 2.05092 1.26196 0.00000 1 2.11357 -1.28334 0.00000 1 -2.19425 -1.05579 0.00000 1 -0.01943 2.28820 0.00000 pyridazine-npi #P wB97XD/6-311++g** td(nstate=2,root=1) opt Full point group C2V NOp 4 Total Energy, E(TD-HF/TD-KS) = -264.133539183 7 0.00000 0.59819 -1.17483 6 0.00000 -0.67657 1.15359 6 0.00000 1.41496 -0.09142 7 0.00000 -0.59819 -1.17483 6 0.00000 0.67657 1.15359 6 0.00000 -1.41496 -0.09142 1 0.00000 -1.23671 2.08131 1 0.00000 2.48010 -0.23056 1 0.00000 1.23671 2.08131 1 0.00000 -2.48010 -0.23056 pyridazine-npi-SAC (A2 state) #P sac-ci=(singlet=(nstate=(0,1,0,0)),MaxR2Op=1000000, TargetState=(Sp Full point group C2V NOp 4 Total energy in au = -263.158341 7 0.00000 0.59940 -1.17240 6 0.00000 -0.67491 1.15236 6 0.00000 1.41376 -0.09144 7 0.00000 -0.59940 -1.17240 6 0.00000 0.67491 1.15236 6 0.00000 -1.41376 -0.09144 1 0.00000 -1.23323 2.07113 1 0.00000 2.46997 -0.22984 1 0.00000 1.23323 2.07113 1 0.00000 -2.46997 -0.22984 pyridazine-npiB1 (B1 state) #P wB97XD/6-311++g** td(nstate=2,root=1) opt Full point group C2V NOp 4 Total Energy, E(TD-HF/TD-KS) = -264.129740977 7 0.00000 0.62891 -1.18621 6 0.00000 -0.72601 1.14042 6 0.00000 1.37493 -0.06747 7 0.00000 -0.62891 -1.18621 6 0.00000 0.72601 1.14042 6 0.00000 -1.37493 -0.06747 1 0.00000 -1.29904 2.05707 1 0.00000 2.44879 -0.19130 1 0.00000 1.29904 2.05707 1 0.00000 -2.44879 -0.19130 pyridazine-npiB1-SAC (B1 state) #P sac-ci=(singlet=(nstate=(0,0,1,0)),MaxR2Op=1000000, TargetState=(Sp Full point group C2V NOp 4 Total energy in au = -262.989025 7 0.00000 0.62891 -1.18621 6 0.00000 -0.72601 1.14042 6 0.00000 1.37493 -0.06747 7 0.00000 -0.62891 -1.18621 6 0.00000 0.72601 1.14042 6 0.00000 -1.37493 -0.06747 1 0.00000 -1.29904 2.05707 1 0.00000 2.44879 -0.19130 1 0.00000 1.29904 2.05707 1 0.00000 -2.44879 -0.19130 pyridazine.h2o-gs-linear #P wB97XD/6-311++g** opt Full point group CS SCF Done: E(RwB97XD) = -340.701714180 SCF Done: E(RwB97XD) = -340.723326413 SCRF 7 0.00000 0.62135 0.00000 6 -0.90918 -0.34632 0.00000 6 -0.57628 -1.69884 0.00000 6 0.76504 -2.00896 0.00000 6 1.66331 -0.94302 0.00000 7 1.28963 0.33047 0.00000 1 -1.93847 -0.00408 0.00000 1 -1.34695 -2.45963 0.00000 1 1.12124 -3.03209 0.00000 1 2.73546 -1.10554 0.00000 1 -0.91026 2.32874 0.00000 8 -1.64019 2.97016 0.00000 1 -1.22425 3.83147 0.00000 pyridazine.h2o-gs-linear-CCSD #P ccsd/6-31++g** opt Full point group CS NOp 2 DE(Corr)= -1.0964499 E(CORR)= -339.79752724 Delta= 6.48D-10 7 0.00000 0.61988 0.00000 6 -0.90651 -0.36062 0.00000 6 -0.56824 -1.72278 0.00000 6 0.77855 -2.03242 0.00000 6 1.68132 -0.95669 0.00000 7 1.30917 0.32556 0.00000 1 -1.93637 -0.02740 0.00000 1 -1.33797 -2.48252 0.00000 1 1.13724 -3.05289 0.00000 1 2.75118 -1.11885 0.00000 1 -0.94786 2.39192 0.00000 8 -1.68326 3.02623 0.00000 1 -1.27503 3.89691 0.00000 pyridazine.h2o-gs-linearP non-planar structure #P wB97XD/6-311++g** opt Full point group C1 NOp 1 SCF Done: E(RwB97XD) = -340.701699469 A.U. after 9 cycles 7 0.54893 -0.31046 0.00062 6 0.12866 0.94918 0.00120 6 -1.21999 1.29738 0.00081 6 -2.12978 0.26415 -0.00020 6 -1.61721 -1.03235 -0.00066 7 -0.31889 -1.30757 -0.00026 1 0.91786 1.69311 0.00210 1 -1.52348 2.33708 0.00125 1 -3.19932 0.43633 -0.00060 1 -2.26919 -1.89896 -0.00134 1 2.48594 -0.28196 -0.00349 8 3.37869 0.10161 -0.00544 1 3.97823 -0.64241 0.03614 pyridazine.h2o-gs-linearP-CCSD non-planar structure #P CCSD/6-31++g** opt Full point group C1 NOp 1 DE(Corr)= -1.0965851 E(CORR)= -339.79755656 Delta=-3.09D-10 7 -0.54538 -0.32194 0.06025 6 -0.12612 0.94624 0.04908 6 1.22863 1.30898 0.00048 6 2.15062 0.28005 -0.03726 6 1.64636 -1.03032 -0.02342 7 0.34464 -1.32516 0.02180 1 -0.91636 1.68525 0.08047 1 1.52128 2.35013 -0.00751 1 3.21652 0.46011 -0.07556 1 2.30510 -1.88830 -0.05159 1 -2.55611 -0.30421 -0.03024 8 -3.43960 0.09493 -0.08643 1 -4.04538 -0.56233 0.26831 pyridazine.h2o-npi-linear GS= -340.675090, TD Singlet= -340.572166, TD Triplet= -340.592235 Open-shell Triplet= -340.591126, Open-shell Triplet + SCRF= -340.606401 7 0.00000 0.64400 0.00000 6 0.90945 -0.45107 0.00000 6 0.36622 -1.70358 0.00000 6 -1.01948 -1.93050 0.00000 6 -1.84852 -0.75344 0.00000 7 -1.20547 0.36991 0.00000 1 1.95423 -0.18881 0.00000 1 1.05367 -2.54378 0.00000 1 -1.46912 -2.91088 0.00000 1 -2.92850 -0.74176 0.00000 1 1.20863 2.30780 0.00000 8 2.04586 2.78723 0.00000 1 1.80655 3.71376 0.00000 pyridazine.h2o-npi-linear-SAC #P sac-ci=(singlet=(nstate=(0,1)),MaxR2Op=1000000, TargetState=(SpinSt Full point group CS NOp 2 Total energy in au = -339.252996 7 0.00000 0.63838 0.00000 6 0.90756 -0.44838 0.00000 6 0.37097 -1.70081 0.00000 6 -1.01367 -1.93309 0.00000 6 -1.84541 -0.76110 0.00000 7 -1.20716 0.36045 0.00000 1 1.94107 -0.18650 0.00000 1 1.05525 -2.53042 0.00000 1 -1.45767 -2.90690 0.00000 1 -2.91537 -0.75669 0.00000 1 1.21676 2.31374 0.00000 8 2.03684 2.80206 0.00000 1 1.79867 3.71884 0.00000 pyridazine.h2o-npi-linearP non-planar structure #P wB97XD/6-311++g** td(nstate=1,root=1) opt Full point group C1 NOp 1 Total Energy, E(TD-HF/TD-KS) = -340.572384303 7 -0.53306 -0.35237 0.05881 6 -0.14716 1.01669 0.04435 6 1.19145 1.28159 0.00061 6 2.16444 0.26901 -0.03090 6 1.66580 -1.08124 -0.02027 7 0.37700 -1.18958 0.02162 1 -0.95639 1.72758 0.06360 1 1.49342 2.32425 -0.01163 1 3.22604 0.45562 -0.07017 1 2.26856 -1.97714 -0.04582 1 -2.57447 -0.34699 -0.16219 8 -3.47319 0.00219 -0.12528 1 -3.82647 -0.32351 0.70273 pyridazine.h2o-npi-linearP-SAC non-planar structure #P sac-ci=(singlet=(nstate=(1)),MaxR2Op=1000000, TargetState=(SpinStat Full point group C1 Total energy in au = -339.215593 7 -0.53000 -0.34530 0.05720 6 -0.14349 1.01540 0.04394 6 1.19351 1.27819 0.00015 6 2.16560 0.26662 -0.03002 6 1.66735 -1.07958 -0.01813 7 0.38151 -1.18759 0.02104 1 -0.94493 1.71953 0.06110 1 1.49316 2.31107 -0.00940 1 3.21925 0.45071 -0.07755 1 2.26438 -1.96802 -0.04374 1 -2.59038 -0.34128 -0.16838 8 -3.48341 -0.00174 -0.12347 1 -3.83254 -0.31158 0.70242 pyridazine.h2o-npi-topCs #P wB97XD/6-311++g** td(nstate=1,root=1) opt Full point group CS NOp 2 Total Energy, E(TD-HF/TD-KS) = -340.573058867 7 -0.51956 -1.19009 0.59719 7 -0.51956 -1.19009 -0.59719 6 -0.51956 -0.10145 1.41323 6 -0.51956 -0.10145 -1.41323 6 -0.70838 1.12978 0.67700 6 -0.70838 1.12978 -0.67700 1 -0.60997 -0.24783 2.47460 1 -0.60997 -0.24783 -2.47460 1 -0.82696 2.04974 1.23687 1 -0.82696 2.04974 -1.23687 1 2.01753 0.10696 -0.75812 1 2.01753 0.10696 0.75812 8 2.60600 0.06293 0.00000 pyridazine.h2o-npi-PCET GS= -340.600593, TD Singlet= -340.593669, TD Triplet= -340.594051 Open-shell Triplet= -340.572443, Open-shell Triplet + SCRF= -340.589809 GS SCRF= -340.666500 7 0.00000 0.74567 0.00000 6 0.75878 -0.39405 0.00000 6 0.08955 -1.60572 0.00000 6 -1.28612 -1.61125 0.00000 6 -1.95372 -0.34558 0.00000 7 -1.36019 0.79896 0.00000 1 1.81646 -0.26688 0.00000 1 0.65854 -2.52720 0.00000 1 -1.85651 -2.52885 0.00000 1 -3.03725 -0.29221 0.00000 1 0.49643 1.62203 0.00000 8 2.78403 1.81162 0.00000 1 3.52047 2.42725 0.00000 pyridazine.h2o-npi-PCET-SAC #P sac-ci=(singlet=(nstate=(0,1)),MaxR2Op=1000000, TargetState=(SpinSt Full point group CS NOp 2 Total energy in au = -339.273770 7 0.00000 0.57378 0.00000 6 0.69547 -0.59333 0.00000 6 0.03204 -1.77022 0.00000 6 -1.40300 -1.71353 0.00000 6 -1.99189 -0.46676 0.00000 7 -1.36108 0.70096 0.00000 1 1.75841 -0.48091 0.00000 1 0.56860 -2.69641 0.00000 1 -2.00264 -2.59891 0.00000 1 -3.06257 -0.37533 0.00000 1 0.48194 1.43670 0.00000 8 3.01142 2.48651 0.00000 1 3.69673 3.16255 0.00000 pyridazine.h2o-npi-PCET2-SAC #P sac-ci=(singlet=(nstate=(0,1)),MaxR2Op=1000000, TargetState=(SpinSt Full point group CS NOp 2 Total energy in au = -339.264085 7 0.81328 -0.23624 0.00000 6 0.36981 -1.53841 0.00000 6 -0.96948 -1.77488 0.00000 6 -1.86101 -0.67833 0.00000 6 -1.28930 0.59482 0.00000 7 0.00000 0.84078 0.00000 1 1.12906 -2.28844 0.00000 1 -1.31876 -2.78613 0.00000 1 -2.91942 -0.81200 0.00000 1 -1.89975 1.47476 0.00000 1 1.77630 -0.01240 0.00000 8 2.31706 2.22938 0.00000 1 1.50305 2.73818 0.00000 pyridazine.h2o-npi-PCETP non-planar structure #P wB97XD/6-311++g** td(nstate=1,root=1) opt Full point group C1 NOp 1 Total Energy, E(TD-HF/TD-KS) = -340.588630364 7 -0.24474 0.99784 -0.79556 6 0.58564 1.28014 0.21460 6 1.24468 0.25152 0.82054 6 1.03800 -1.01405 0.31372 6 0.16671 -1.16911 -0.76382 7 -0.48226 -0.16173 -1.31347 1 0.60570 2.30366 0.54412 1 1.83561 0.42313 1.70826 1 1.54113 -1.87204 0.73894 1 -0.01266 -2.12296 -1.24414 1 -0.73453 1.73948 -1.28513 8 -1.84952 -0.20199 1.12176 1 -1.56031 -0.79914 1.81682 pyridazine.h2o-npi-PCETP-SAC non-planar structure #P sac-ci=(singlet=(nstate=(1)),MaxR2Op=1000000, TargetState=(SpinStat Full point group C1 Total energy in au = -339.192494 7 0.21059 0.94110 0.89803 6 -0.60953 1.30289 -0.12352 6 -1.23506 0.31562 -0.83114 6 -1.02236 -1.00590 -0.42590 6 -0.17125 -1.25002 0.65590 7 0.45515 -0.29573 1.31759 1 -0.64401 2.34537 -0.35987 1 -1.81508 0.56139 -1.69973 1 -1.49171 -1.82645 -0.92955 1 0.00623 -2.23926 1.02864 1 0.66526 1.63935 1.43769 8 1.90188 -0.07021 -1.09907 1 1.63328 -0.61195 -1.84601 pyridazine.h2o-npi-TS GS= -340.661370, TD Singlet= -340.551108, TD Triplet= -340.570346 Open-shell Triplet= -340.567150, Open-shell Triplet + SCRF= -340.581576 7 0.00000 0.63861 0.00000 6 1.23073 0.06270 0.00000 6 1.29679 -1.29422 0.00000 6 0.06038 -2.02386 0.00000 6 -1.11590 -1.30780 0.00000 7 -1.17279 0.03251 0.00000 1 2.08157 0.72921 0.00000 1 2.26083 -1.78414 0.00000 1 0.03975 -3.10440 0.00000 1 -2.08457 -1.79331 0.00000 1 -0.02784 1.88044 0.00000 8 -0.21470 2.96445 0.00000 1 -1.17461 3.03776 0.00000 pyridazine-pipi #P wB97XD/6-311++g** td(nstate=4,root=3) opt Full point group C2V NOp 4 Total Energy, E(TD-HF/TD-KS) = -264.050322076 7 0.00000 0.67181 -1.27014 6 0.00000 -0.70849 1.21206 6 0.00000 1.32644 -0.05771 7 0.00000 -0.67181 -1.27014 6 0.00000 0.70849 1.21206 6 0.00000 -1.32644 -0.05771 1 0.00000 -1.29969 2.11688 1 0.00000 2.40652 -0.15195 1 0.00000 1.29969 2.11688 1 0.00000 -2.40652 -0.15195 pyridazine.h2o-pipi-linear GS= -340.694426, TD Singlet= -340.495796, TD Triplet= -340.563164 Open-shell Triplet= -340.535557, Open-shell Triplet + SCRF= -340.559159 7 0.00000 0.72353 0.00000 6 0.82409 -0.38465 0.00000 6 0.37739 -1.72095 0.00000 6 -1.02683 -1.91081 0.00000 6 -1.81180 -0.73883 0.00000 7 -1.32823 0.55232 0.00000 1 1.87885 -0.13204 0.00000 1 1.08469 -2.53809 0.00000 1 -1.49046 -2.88699 0.00000 1 -2.89448 -0.79158 0.00000 1 1.24036 2.19787 0.00000 8 2.15235 2.53304 0.00000 1 2.08273 3.48697 0.00000 pyridazine.h2o-pipi-TS GS= -340.691057, TD Singlet= -340.492533, TD Triplet= -340.559542 Open-shell Triplet= -340.532571, Open-shell Triplet + SCRF= -340.557296 7 0.00000 0.70949 0.00000 6 -0.86992 -0.36235 0.00000 6 -0.47634 -1.71315 0.00000 6 0.92014 -1.95674 0.00000 6 1.75134 -0.81797 0.00000 7 1.32108 0.49092 0.00000 1 -1.91293 -0.06507 0.00000 1 -1.21428 -2.50255 0.00000 1 1.34560 -2.95018 0.00000 1 2.83094 -0.91498 0.00000 1 -1.02647 2.16982 0.00000 8 -1.93829 2.67001 0.00000 1 -1.71544 3.60123 0.00000 pyridazine.h2o-cyclic_alcohol #P wB97XD/6-311++g** opt Full point group C1 NOp 1 SCF Done: E(RwB97XD) = -340.689434078 A.U. after 10 cycles 7 1.01783 -1.22314 0.08163 6 -0.17420 1.25882 -0.43328 6 1.62987 -0.12131 0.36125 7 -0.17723 -1.11623 -0.52808 6 1.08438 1.17324 0.02185 6 -1.03599 0.03508 -0.40806 1 -0.62582 2.19837 -0.72745 1 2.61006 -0.22293 0.81099 1 1.71462 2.05118 0.10873 1 -1.74872 0.00598 -1.23287 1 -0.63553 -2.00909 -0.62054 8 -1.86357 0.01024 0.75212 1 -1.31464 0.19515 1.51880 pyrimidine #P wB97XD/6-311++g** opt Full point group C2v SCF Done: E(RwB97XD) = -264.294102947 SCF Done: E(RwB97XD) = -264.304963234 SCRF 7 1.19120 0.71222 0.00000 6 -1.17940 -0.61965 0.00000 6 0.00000 1.30525 0.00000 6 1.17940 -0.61965 0.00000 7 -1.19120 0.71222 0.00000 6 0.00000 -1.34992 0.00000 1 -2.14724 -1.11310 0.00000 1 0.00000 2.39134 0.00000 1 2.14724 -1.11310 0.00000 1 0.00000 -2.43242 0.00000 pyrimidine-CCSD #P ccsd/6-31++g** opt Full point group C2V NOp 4 DE(Corr)= -0.87613861 E(CORR)= -263.58158251 Delta= 4.37D-10 7 0.00000 1.20234 -0.71761 6 0.00000 -1.18630 0.62480 6 0.00000 0.00000 -1.31222 6 0.00000 1.18630 0.62480 7 0.00000 -1.20234 -0.71761 6 0.00000 0.00000 1.35752 1 0.00000 -2.15173 1.11663 1 0.00000 0.00000 -2.39468 1 0.00000 2.15173 1.11663 1 0.00000 0.00000 2.43856 pyrimidine-H radical #P wB97XD/6-311++g** opt Full point group CS NOp 2 SCF Done: E(UwB97XD) = -264.857126292 A.U. after 13 cycles 7 0.00000 1.31611 0.00000 6 -0.06866 -1.39332 0.00000 6 -1.18175 0.60226 0.00000 6 1.22222 0.62548 0.00000 7 -1.25595 -0.67661 0.00000 6 1.16885 -0.74013 0.00000 1 -0.15642 -2.47054 0.00000 1 -2.08896 1.19993 0.00000 1 2.12507 1.21670 0.00000 1 2.09122 -1.30817 0.00000 1 -0.02321 2.31988 0.00000 pyrimidine-H-CCSD radical #P CCSD/6-31++g** opt=restart Full point group CS NOp 2 DE(Corr)= -0.87605091 E(CORR)= -264.13185758 Delta=-2.98D-09 7 0.00000 1.32444 0.00000 6 -0.06742 -1.40338 0.00000 6 -1.18688 0.60541 0.00000 6 1.22769 0.63119 0.00000 7 -1.26557 -0.68236 0.00000 6 1.17664 -0.74346 0.00000 1 -0.15314 -2.47871 0.00000 1 -2.09083 1.20270 0.00000 1 2.12811 1.22353 0.00000 1 2.09877 -1.30930 0.00000 1 -0.02409 2.32870 0.00000 pyrimidine-Hp-scrf cation #P wB97XD/6-311++g** opt scrf=cosmo Full point group CS NOp 2 SCF Done: E(RwB97XD) = -264.751312827 A.U. after 9 cycles 7 0.00000 1.27953 0.00000 6 -0.07023 -1.36571 0.00000 6 -1.16623 0.61474 0.00000 6 1.17846 0.63800 0.00000 7 -1.22924 -0.69521 0.00000 6 1.16914 -0.73713 0.00000 1 -0.14089 -2.44787 0.00000 1 -2.06910 1.21260 0.00000 1 2.07200 1.24744 0.00000 1 2.09307 -1.29735 0.00000 1 -0.01723 2.29547 0.00000 pyrimidine-npi symmetry broken structure #P wB97XD/6-311++g** td(nstate=2,root=1) opt Full point group CS NOp 2 Total Energy, E(TD-HF/TD-KS) = -264.144072339 7 0.00000 1.28404 0.00000 6 -0.07201 -1.31835 0.00000 6 -1.17461 0.75921 0.00000 6 1.20625 0.69122 0.00000 7 -1.23464 -0.60282 0.00000 6 1.16338 -0.74693 0.00000 1 -0.19122 -2.39740 0.00000 1 -2.07623 1.35484 0.00000 1 2.09867 1.29633 0.00000 1 2.07321 -1.33320 0.00000 pyrimidine-npic2v high symmetry transition state #P wB97XD/6-311++g** td(nstate=2,root=1) opt Full point group C2V NOp 4 Total Energy, E(TD-HF/TD-KS) = -264.143635312 7 0.00000 1.12020 0.71512 6 0.00000 -1.18775 -0.66116 6 0.00000 0.00000 1.39908 6 0.00000 1.18775 -0.66116 7 0.00000 -1.12020 0.71512 6 0.00000 0.00000 -1.37777 1 0.00000 -2.16888 -1.11272 1 0.00000 0.00000 2.48155 1 0.00000 2.16888 -1.11272 1 0.00000 0.00000 -2.46172 pyrimidine-npics-SAC #P sac-ci=(singlet=(nstate=(0,0,1,0)),MaxR2Op=1000000, TargetState=(Sp Full point group CS NOp 2 Total energy in au = -263.008458 7 0.00000 1.28541 0.00000 6 -0.06971 -1.31826 0.00000 6 -1.17755 0.74964 0.00000 6 1.20029 0.68555 0.00000 7 -1.22717 -0.58985 0.00000 6 1.16344 -0.74474 0.00000 1 -0.18686 -2.38841 0.00000 1 -2.07664 1.33259 0.00000 1 2.08944 1.28217 0.00000 1 2.06547 -1.32843 0.00000 pyrimidine-npi-SAC #P sac-ci=(singlet=(nstate=(0,0,1,0)),MaxR2Op=1000000, TargetState=(Sp Full point group C2V NOp 4 Total energy in au = -263.176924 7 0.00000 1.12132 0.71607 6 0.00000 -1.18253 -0.66019 6 0.00000 0.00000 1.39477 6 0.00000 1.18253 -0.66019 7 0.00000 -1.12132 0.71607 6 0.00000 0.00000 -1.37768 1 0.00000 -2.15528 -1.10984 1 0.00000 0.00000 2.46658 1 0.00000 2.15528 -1.10984 1 0.00000 0.00000 -2.45210 pyrimidine.h2o-gs-linear #P wB97XD/6-311++g** opt Full point group CS SCF Done: E(RwB97XD) = -340.737848645 SCF Done: E(RwB97XD) = -340.755592841 SCRF 7 0.00000 0.66758 0.00000 6 0.82832 -0.37842 0.00000 6 0.35695 -1.68167 0.00000 6 -1.02049 -1.84441 0.00000 7 -1.86131 -0.81031 0.00000 6 -1.30289 0.39512 0.00000 1 1.88998 -0.14930 0.00000 1 1.03165 -2.52780 0.00000 1 -1.47129 -2.83260 0.00000 1 -1.97818 1.24539 0.00000 1 1.24951 2.19125 0.00000 8 2.13990 2.57556 0.00000 1 2.01701 3.52400 0.00000 pyrimidine.h2o-gs-linear-CCSD #P ccsd/6-31++g** opt Full point group CS NOp 2 DE(Corr)= -1.0894481 E(CORR)= -339.83327436 Delta=-4.20D-09 7 0.00000 0.68159 0.00000 6 0.80513 -0.39505 0.00000 6 0.29833 -1.69315 0.00000 6 -1.08980 -1.82454 0.00000 7 -1.91489 -0.76481 0.00000 6 -1.31849 0.43457 0.00000 1 1.86982 -0.19517 0.00000 1 0.95048 -2.55502 0.00000 1 -1.56263 -2.79925 0.00000 1 -1.97110 1.29810 0.00000 1 1.37209 2.19440 0.00000 8 2.29086 2.50533 0.00000 1 2.24766 3.46585 0.00000 pyrimidine.h2o-gs-linearP non-planar structure #P wB97XD/6-311++g** opt Full point group C1 NOp 1 SCF Done: E(RwB97XD) = -340.737923867 A.U. after 8 cycles 7 -0.53457 -0.37817 0.02794 6 -0.18458 0.90924 0.02819 6 1.14381 1.30331 0.00754 6 2.09159 0.29083 -0.01424 7 1.75842 -0.99939 -0.01587 6 0.45716 -1.26570 0.00462 1 -0.99956 1.62694 0.04464 1 1.42524 2.34825 0.00703 1 3.15438 0.51469 -0.03183 1 0.17308 -2.31360 0.00161 1 -2.49328 -0.31968 -0.04006 8 -3.36741 0.09857 -0.08707 1 -3.93539 -0.42829 0.47404 pyrimidine.h2o-gs-linearP-CCSD non-planar structure #P CCSD/6-31++g** opt Full point group C1 NOp 1 DE(Corr)= -1.0895837 E(CORR)= -339.83336241 Delta= 1.91D-09 7 -0.52411 -0.41881 0.07909 6 -0.20440 0.88687 0.06865 6 1.11844 1.32027 0.00536 6 2.10039 0.33171 -0.04664 7 1.80624 -0.97878 -0.04013 6 0.50262 -1.28033 0.02136 1 -1.03485 1.58121 0.10990 1 1.36967 2.37143 -0.00326 1 3.15233 0.58575 -0.09642 1 0.25008 -2.33282 0.02658 1 -2.55514 -0.36346 -0.02959 8 -3.40195 0.10145 -0.11795 1 -4.04369 -0.42167 0.37123 pyrimidine.h2o-npi-linear GS= -340.713043, TD Singlet= -340.586192, TD Triplet= -340.597996 Open-shell Triplet= -340.594546, Open-shell Triplet + SCRF= -340.611597 7 0.00000 0.64154 0.00000 6 0.87404 -0.40590 0.00000 6 0.51333 -1.71642 0.00000 6 -0.90988 -1.99641 0.00000 7 -1.65752 -0.89631 0.00000 6 -1.34162 0.34870 0.00000 1 1.92253 -0.11997 0.00000 1 1.23446 -2.52230 0.00000 1 -1.37065 -2.97107 0.00000 1 -2.08562 1.13148 0.00000 1 1.05887 2.25976 0.00000 8 1.82188 2.86034 0.00000 1 1.45277 3.74290 0.00000 pyrimidine.h2o-npi-linear-SAC #P sac-ci=(singlet=(nstate=(0,1)),MaxR2Op=1000000, TargetState=(SpinSt Full point group CS NOp 2 Total energy in au = -339.273574 7 0.00000 0.64097 0.00000 6 0.87192 -0.41440 0.00000 6 0.50299 -1.72067 0.00000 6 -0.91768 -1.98821 0.00000 7 -1.66388 -0.88676 0.00000 6 -1.33535 0.35528 0.00000 1 1.91197 -0.13475 0.00000 1 1.21371 -2.52407 0.00000 1 -1.37960 -2.95252 0.00000 1 -2.06773 1.13709 0.00000 1 1.07697 2.25786 0.00000 8 1.83444 2.85154 0.00000 1 1.48502 3.73267 0.00000 pyrimidine.h2o-npi-linearP non-planar structure #P wB97XD/6-311++g** td(nstate=1,root=1) opt Full point group C1 NOp 1 Total Energy, E(TD-HF/TD-KS) = -340.587068454 7 -0.58287 0.03791 0.10064 6 0.20761 1.15197 0.05362 6 1.56440 1.13416 -0.02518 6 2.19887 -0.16616 -0.06530 7 1.32423 -1.17197 -0.01496 6 0.04291 -1.18152 0.05950 1 -0.32959 2.09545 0.08057 1 2.15913 2.03710 -0.06082 1 3.25748 -0.36078 -0.12091 1 -0.52759 -2.09901 0.08589 1 -2.48061 0.05234 -0.11866 8 -3.45152 0.04448 -0.16626 1 -3.73896 0.22678 0.72829 pyrimidine.h2o-npi-linearP-SAC non-planar structure #P sac-ci=(singlet=(nstate=(1)),MaxR2Op=1000000,maxitlin=400,maxitsac= Full point group C1 Total energy in au = -339.222210 7 -0.60363 0.03139 0.09644 6 0.24761 1.08726 0.04506 6 1.59687 1.15649 -0.02406 6 2.22234 -0.14268 -0.05210 7 1.37840 -1.19959 -0.01617 6 0.08417 -1.14935 0.04676 1 -0.31331 2.06639 0.06501 1 2.17246 2.07162 -0.05972 1 3.28240 -0.29251 -0.09967 1 -0.49747 -2.05582 0.06388 1 -2.59972 0.05605 -0.11663 8 -3.56545 0.05126 -0.15582 1 -3.85008 0.21127 0.73781 pyrimidine.h2o-npi-top #P wB97XD/6-311++g** td(nstate=2,root=1) opt Full point group C1 NOp 1 Total Energy, E(TD-HF/TD-KS) = -340.584307718 7 -0.37501 0.39385 1.01243 6 0.02539 -0.90155 0.83518 6 0.29541 1.37601 0.32840 6 1.01089 -1.29396 -0.01300 7 1.22860 0.98269 -0.46159 6 1.67668 -0.24244 -0.74810 1 -0.51661 -1.63286 1.42818 1 0.03590 2.41737 0.44933 1 1.29465 -2.32984 -0.14145 1 2.50635 -0.37189 -1.42488 1 -2.19831 -0.56894 -1.22165 1 -2.33525 0.22653 0.05537 8 -2.85151 -0.12557 -0.67696 pyrimidine.h2o-npi-top-SAC #P sac-ci=(singlet=(nstate=(1)),MaxR2Op=1000000, TargetState=(SpinStat Full point group C1 NOp 1 Total energy in au = -339.218534 7 -0.35997 0.39948 0.98696 6 0.02910 -0.89938 0.80645 6 0.31741 1.36362 0.30881 6 1.00436 -1.30165 -0.04356 7 1.27598 0.98467 -0.46020 6 1.73862 -0.25028 -0.69424 1 -0.50460 -1.62502 1.39766 1 0.02854 2.39050 0.38984 1 1.27696 -2.33167 -0.17040 1 2.58816 -0.39245 -1.32859 1 -2.35792 -0.60134 -1.19315 1 -2.39891 0.24836 0.05808 8 -2.94766 -0.10641 -0.63819 pyrimidine.h2o-npi-PCET GS= -340.621143, TD Singlet= -340.617204, TD Triplet= -340.617351 Open-shell Triplet= -340.593586, Open-shell Triplet + SCRF= -340.613736 GS SCRF= -340.692717 7 0.00000 0.67344 0.00000 6 0.83117 -0.44878 0.00000 6 0.17069 -1.68241 0.00000 6 -1.19281 -1.71658 0.00000 7 -1.97993 -0.56090 0.00000 6 -1.35105 0.55104 0.00000 1 1.89079 -0.30906 0.00000 1 0.74072 -2.60190 0.00000 1 -1.73815 -2.65085 0.00000 1 -1.91184 1.48182 0.00000 1 0.47108 1.55695 0.00000 8 2.53299 2.34340 0.00000 1 3.39500 2.76839 0.00000 pyrimidine.h2o-npi-PCET-SAC #P sac-ci=(singlet=(nstate=(0,1)),MaxR2Op=1000000, TargetState=(SpinSt Full point group CS NOp 2 Total energy in au = -339.291894 7 0.00000 0.65392 0.00000 6 0.79882 -0.48797 0.00000 6 0.12499 -1.70855 0.00000 6 -1.25116 -1.72160 0.00000 7 -2.01018 -0.54800 0.00000 6 -1.35979 0.55118 0.00000 1 1.85186 -0.36247 0.00000 1 0.67957 -2.62587 0.00000 1 -1.80588 -2.63499 0.00000 1 -1.89338 1.48294 0.00000 1 0.43952 1.53925 0.00000 8 2.67194 2.40677 0.00000 1 3.54684 2.80716 0.00000 pyrimidine.h2o-npi-PCET2-SAC #P sac-ci=(singlet=(nstate=(0,1)),MaxR2Op=1000000, TargetState=(SpinSt Full point group CS NOp 2 Total energy in au = -339.267077 7 0.00000 0.67515 0.00000 6 0.88043 -0.40320 0.00000 6 0.34381 -1.67114 0.00000 6 -1.04718 -1.84851 0.00000 7 -1.84053 -0.72621 0.00000 6 -1.35049 0.45234 0.00000 1 1.92041 -0.18101 0.00000 1 0.99154 -2.52675 0.00000 1 -1.53565 -2.79685 0.00000 1 -1.98575 1.31598 0.00000 1 0.38227 1.58877 0.00000 8 2.23581 2.53556 0.00000 1 2.26504 3.49583 0.00000 pyrimidine.h2o-npi-PCETP non-planar structure #P wB97XD/6-311++g** td(nstate=1,root=1) opt Full point group C1 NOp 1 Total Energy, E(TD-HF/TD-KS) = -340.606416955 7 0.00487 1.35474 0.12675 6 -0.80322 0.85321 -0.86508 6 -1.19935 -0.43745 -0.78913 6 -0.80162 -1.18994 0.33988 7 -0.03357 -0.66709 1.29727 6 0.35025 0.57249 1.18955 1 -0.98757 1.50218 -1.70965 1 -1.73628 -0.89584 -1.60168 1 -1.04679 -2.23177 0.44073 1 0.93160 1.04736 1.97220 1 0.32769 2.30467 0.09534 8 1.94079 -0.50608 -0.87051 1 1.90956 -1.28135 -1.45229 pyrimidine.h2o-npi-PCETP-SAC non-planar structure #P sac-ci=(singlet=(nstate=(1)),MaxR2Op=1000000, TargetState=(SpinStat Full point group C1 Total energy in au = -339.213358 7 -0.25739 1.33477 -0.22390 6 -0.78443 0.45737 -1.15457 6 -0.97584 -0.83177 -0.80449 6 -0.68371 -1.21181 0.52578 7 -0.19046 -0.32555 1.42155 6 -0.00351 0.89357 1.04732 1 -0.91575 0.83902 -2.14686 1 -1.30934 -1.54712 -1.53182 1 -0.77911 -2.22564 0.85759 1 0.34795 1.63041 1.74778 1 -0.09254 2.28594 -0.45813 8 2.26354 -0.33540 -0.46550 1 2.46031 -1.20815 -0.81225 pyrimidine.h2o-npi-TS GS= -340.693194, TD Singlet= -340.568581, TD Triplet= -340.580153 Open-shell Triplet= -340.575824, Open-shell Triplet + SCRF= -340.591841 7 0.00000 0.64348 0.00000 6 1.18623 -0.08265 0.00000 6 1.10006 -1.45277 0.00000 6 -0.16343 -2.04860 0.00000 7 -1.28561 -1.25558 0.00000 6 -1.21244 0.02630 0.00000 1 2.10875 0.47684 0.00000 1 2.00287 -2.05158 0.00000 1 -0.31645 -3.11752 0.00000 1 -2.10355 0.64312 0.00000 1 0.14196 1.88540 0.00000 8 0.28701 3.04500 0.00000 1 -0.59283 3.43478 0.00000 pyrimidine-pipi #P wB97XD/6-311++g** td(nstate=4,root=3) opt Full point group C2V NOp 4 Total Energy, E(TD-HF/TD-KS) = -264.083974021 7 0.00000 1.22835 -0.72941 6 0.00000 -1.22620 0.63283 6 0.00000 0.00000 -1.30922 6 0.00000 1.22620 0.63283 7 0.00000 -1.22835 -0.72941 6 0.00000 0.00000 1.35930 1 0.00000 -2.18495 1.13479 1 0.00000 0.00000 -2.39477 1 0.00000 2.18495 1.13479 1 0.00000 0.00000 2.44262 pyrimidine.h2o-pipi-linear GS= -340.731156, TD Singlet= -340.527657, TD Triplet= -340.592086 Open-shell Triplet= -340.565059, Open-shell Triplet + SCRF= -340.593924 7 0.00000 0.69635 0.00000 6 0.88337 -0.34391 0.00000 6 0.41493 -1.68845 0.00000 6 -0.99087 -1.92776 0.00000 7 -1.86949 -0.88687 0.00000 6 -1.31372 0.34859 0.00000 1 1.93728 -0.09648 0.00000 1 1.11782 -2.51235 0.00000 1 -1.40173 -2.92858 0.00000 1 -2.01638 1.17571 0.00000 1 1.18310 2.25590 0.00000 8 2.05288 2.68531 0.00000 1 1.88105 3.62614 0.00000 pyrimidine.h2o-pipi-TS GS= -340.718058, TD Singlet= -340.515264, TD Triplet= -340.576775 Open-shell Triplet= -340.559038, Open-shell Triplet + SCRF= -340.585079 7 0.00000 0.64193 0.00000 6 -1.08298 -0.19723 0.00000 6 -0.88077 -1.60174 0.00000 6 0.44422 -2.10467 0.00000 7 1.51821 -1.25941 0.00000 6 1.22235 0.05002 0.00000 1 -2.06318 0.25916 0.00000 1 -1.72738 -2.27715 0.00000 1 0.64801 -3.16724 0.00000 1 2.06904 0.72939 0.00000 1 -0.39454 2.22629 0.00000 8 -0.89926 3.22612 0.00000 1 -0.18227 3.86477 0.00000 pyrimidine.h2o-cyclic_alcohol #P wB97XD/6-311++g** opt Full point group C1 NOp 1 SCF Done: E(RwB97XD) = -340.716173613 A.U. after 10 cycles 7 0.17513 1.12368 0.41801 6 -1.13445 -1.14030 -0.05284 6 -1.08448 1.11313 -0.09514 6 1.02296 -0.04849 0.41157 7 -1.77382 0.05953 -0.34751 6 0.14056 -1.24914 0.34440 1 -1.75610 -2.02327 -0.15688 1 -1.52829 2.09256 -0.25810 1 0.58920 -2.21215 0.55053 1 1.63101 -0.04026 1.32397 1 0.61463 2.01922 0.55541 8 1.90463 -0.06490 -0.71056 1 2.73573 0.34938 -0.47185 pyrazine #P wB97XD/6-311++g** Full point group D2H SCF Done: E(RwB97XD) = -264.286739311 SCF Done: E(RwB97XD) = -264.296655829 SCRF 7 0.00000 0.00000 1.40100 7 0.00000 0.00000 -1.40100 6 0.00000 1.12790 0.69560 6 0.00000 -1.12790 0.69560 6 0.00000 1.12790 -0.69560 6 0.00000 -1.12790 -0.69560 1 0.00000 2.06030 1.25180 1 0.00000 -2.06030 1.25180 1 0.00000 2.06030 -1.25180 1 0.00000 -2.06030 -1.25180 pyrazine-CCSD #P ccsd/6-31++g** opt Full point group D2H NOp 8 DE(Corr)= -0.87947442 E(CORR)= -263.57430841 Delta=-1.55D-09 7 0.00000 0.00000 1.41529 7 0.00000 0.00000 -1.41529 6 0.00000 1.13429 0.69920 6 0.00000 -1.13429 0.69920 6 0.00000 1.13429 -0.69920 6 0.00000 -1.13429 -0.69920 1 0.00000 2.06442 1.25353 1 0.00000 -2.06442 1.25353 1 0.00000 2.06442 -1.25353 1 0.00000 -2.06442 -1.25353 pyrazine-Hp-scrf radical #P wB97XD/6-311++g** opt scrf=cosmo Full point group C2V NOp 4 SCF Done: E(RwB97XD) = -264.740457506 A.U. after 9 cycles 7 0.00000 0.00000 -1.28767 7 0.00000 0.00000 1.42647 6 0.00000 1.16916 -0.64243 6 0.00000 -1.16916 -0.64243 6 0.00000 1.14150 0.74257 6 0.00000 -1.14150 0.74257 1 0.00000 2.07357 -1.23390 1 0.00000 -2.07357 -1.23390 1 0.00000 2.07001 1.29975 1 0.00000 -2.07001 1.29975 1 0.00000 0.00000 -2.30503 pyrazine-H radical #P wB97XD/6-311++g** opt Full point group C2V NOp 4 SCF Done: E(UwB97XD) = -264.857853002 A.U. after 10 cycles 7 0.00000 0.00000 -1.33954 7 0.00000 0.00000 1.47012 6 0.00000 1.18894 -0.62810 6 0.00000 -1.18894 -0.62810 6 0.00000 1.14153 0.73213 6 0.00000 -1.14153 0.73213 1 0.00000 2.10894 -1.19447 1 0.00000 -2.10894 -1.19447 1 0.00000 2.07553 1.28483 1 0.00000 -2.07553 1.28483 1 0.00000 0.00000 -2.34313 pyrazine-H-CCSD radical #P CCSD/6-31++g** opt=restart Full point group C2V NOp 4 DE(Corr)= -0.87763748 E(CORR)= -264.13194302 Delta=-3.13D-09 7 0.00000 0.00000 -1.34740 7 0.00000 0.00000 1.48370 6 0.00000 1.19393 -0.63250 6 0.00000 -1.19393 -0.63250 6 0.00000 1.14844 0.73467 6 0.00000 -1.14844 0.73467 1 0.00000 2.11113 -1.20085 1 0.00000 -2.11113 -1.20085 1 0.00000 2.07945 1.28653 1 0.00000 -2.07945 1.28653 1 0.00000 0.00000 -2.35143 pyrazine-npi #P wB97XD/6-311++g** td(nstate=2,root=1) opt Full point group D2H NOp 8 Total Energy, E(TD-HF/TD-KS) = -264.138960433 7 0.00000 0.00000 1.36229 7 0.00000 0.00000 -1.36229 6 0.00000 1.15966 0.69602 6 0.00000 -1.15966 0.69602 6 0.00000 1.15966 -0.69602 6 0.00000 -1.15966 -0.69602 1 0.00000 2.10482 1.22610 1 0.00000 -2.10482 1.22610 1 0.00000 2.10482 -1.22610 1 0.00000 -2.10482 -1.22610 pyrazine-npi-SAC #P sac-ci=(singlet=(nstate=(0,0,0,0,0,0,0,1)),MaxR2Op=1000000, TargetS Full point group D2H NOp 8 Total energy in au = -263.197914 7 0.00000 0.00000 1.37779 7 0.00000 0.00000 -1.37779 6 0.00000 1.15179 0.69352 6 0.00000 -1.15179 0.69352 6 0.00000 1.15179 -0.69352 6 0.00000 -1.15179 -0.69352 1 0.00000 2.08816 1.22208 1 0.00000 -2.08816 1.22208 1 0.00000 2.08816 -1.22208 1 0.00000 -2.08816 -1.22208 pyrazine.h2o-gs-linear #P wB97XD/6-311++g** opt Full point group CS SCF Done: E(RwB97XD) = -340.729819574 SCF Done: E(RwB97XD) = -340.747249471 SCRF 7 0.00000 0.67458 0.00000 6 0.82013 -0.37476 0.00000 6 0.33320 -1.67756 0.00000 7 -0.96983 -1.94533 0.00000 6 -1.78465 -0.89345 0.00000 6 -1.30425 0.41108 0.00000 1 1.88498 -0.16500 0.00000 1 1.01386 -2.52282 0.00000 1 -2.85155 -1.09242 0.00000 1 -1.98392 1.25700 0.00000 1 1.25597 2.20378 0.00000 8 2.13653 2.60863 0.00000 1 1.99062 3.55384 0.00000 pyrazine.h2o-gs-linear-CCSD #P ccsd/6-31++g** opt Full point group CS NOp 2 DE(Corr)= -1.0931526 E(CORR)= -339.82541861 Delta=-7.08D-11 7 0.00000 0.68764 0.00000 6 0.79984 -0.39009 0.00000 6 0.28379 -1.68998 0.00000 7 -1.03390 -1.93880 0.00000 6 -1.82909 -0.85804 0.00000 6 -1.31924 0.44292 0.00000 1 1.86685 -0.20638 0.00000 1 0.94520 -2.54693 0.00000 1 -2.89726 -1.03425 0.00000 1 -1.97997 1.30050 0.00000 1 1.36073 2.21670 0.00000 8 2.26752 2.56014 0.00000 1 2.18980 3.51851 0.00000 pyrazine.h2o-gs-linearP non-planar structure #P wB97XD/6-311++g** opt Full point group CS NOp 2 SCF Done: E(RwB97XD) = -340.729835150 A.U. after 11 cycles 7 -0.02885 0.57727 0.00000 6 -0.02646 -0.12150 1.13252 6 -0.02646 -1.51211 1.12938 7 -0.02732 -2.21476 0.00000 6 -0.02646 -1.51211 -1.12938 6 -0.02646 -0.12150 -1.13252 1 -0.02263 0.43957 2.06123 1 -0.02486 -2.06917 2.06074 1 -0.02486 -2.06917 -2.06074 1 -0.02263 0.43957 -2.06123 1 0.12788 2.52981 0.00000 8 0.21051 3.49646 0.00000 1 -0.68872 3.82354 0.00000 pyrazine.h2o-gs-linearP-CCSD non-planar structure #P CCSD/6-31++g** Full point group CS NOp 2 DE(Corr)= -1.0908798 E(CORR)= -339.82472718 Delta=-2.64D-08 7 -0.02885 0.57727 0.00000 6 -0.02646 -0.12150 1.13252 6 -0.02646 -1.51211 1.12938 7 -0.02732 -2.21476 0.00000 6 -0.02646 -1.51211 -1.12938 6 -0.02646 -0.12150 -1.13252 1 -0.02263 0.43957 2.06123 1 -0.02486 -2.06917 2.06074 1 -0.02486 -2.06917 -2.06074 1 -0.02263 0.43957 -2.06123 1 0.12788 2.52981 0.00000 8 0.21051 3.49646 0.00000 1 -0.68872 3.82354 0.00000 pyrazine.h2o-npi-linear GS= -340.722749, TD Singlet= -340.580577, TD Triplet= -340.606015 Open-shell Triplet= -340.602195, Open-shell Triplet + SCRF= -340.620051 7 0.00000 0.64255 0.00000 6 -0.85843 -0.38307 0.00000 6 -0.43569 -1.70630 0.00000 7 0.89069 -1.91721 0.00000 6 1.78959 -0.93735 0.00000 6 1.32210 0.36942 0.00000 1 -1.92617 -0.18411 0.00000 1 -1.14072 -2.52594 0.00000 1 2.85159 -1.14910 0.00000 1 2.04515 1.17670 0.00000 1 -1.17370 2.21330 0.00000 8 -2.00539 2.71254 0.00000 1 -1.75330 3.63526 0.00000 pyrazine.h2o-npi-linear-SAC #P sac-ci=(singlet=(nstate=(0,1)),MaxR2Op=1000000, TargetState=(SpinSt Full point group CS NOp 2 Total energy in au = -339.288479 7 0.00000 0.63924 0.00000 6 -0.85356 -0.38831 0.00000 6 -0.42639 -1.70797 0.00000 7 0.89824 -1.92369 0.00000 6 1.79022 -0.93824 0.00000 6 1.32153 0.36550 0.00000 1 -1.91366 -0.19607 0.00000 1 -1.12368 -2.52152 0.00000 1 2.84387 -1.14345 0.00000 1 2.03455 1.16885 0.00000 1 -1.20041 2.22757 0.00000 8 -2.01808 2.72826 0.00000 1 -1.77448 3.64375 0.00000 pyrazine.h2o-npi-linearP non-planar structure #P wB97XD/6-311++g** td(nstate=1,root=1) opt Full point group CS NOp 2 Total Energy, E(TD-HF/TD-KS) = -340.581009252 7 -0.05237 0.56783 0.00000 6 -0.04399 -0.12250 1.15333 6 -0.04399 -1.51016 1.17721 7 -0.05189 -2.14262 0.00000 6 -0.04399 -1.51016 -1.17721 6 -0.04399 -0.12250 -1.15333 1 -0.03167 0.40824 2.09925 1 -0.03435 -2.05633 2.11126 1 -0.03435 -2.05633 -2.11126 1 -0.03167 0.40824 -2.09925 1 0.22234 2.48901 0.00000 8 0.28919 3.45754 0.00000 1 -0.61815 3.76226 0.00000 pyrazine.h2o-npi-linearP-SAC non-planar structure #P sac-ci=(singlet=(nstate=(1)),MaxR2Op=1000000, TargetState=(SpinStat Full point group CS Total energy in au = -339.304181 7 -0.05311 0.56108 0.00000 6 -0.04473 -0.12809 1.14865 6 -0.04473 -1.51511 1.17019 7 -0.05184 -2.15510 0.00000 6 -0.04473 -1.51511 -1.17019 6 -0.04473 -0.12809 -1.14865 1 -0.02921 0.39235 2.09028 1 -0.03401 -2.04662 2.10334 1 -0.03401 -2.04662 -2.10334 1 -0.02921 0.39235 -2.09028 1 0.23150 2.52352 0.00000 8 0.28891 3.48354 0.00000 1 -0.60813 3.79325 0.00000 pyrazine.h2o-npi-top #P wB97XD/6-311++g** td(nstate=1,root=1) opt Full point group CS NOp 2 Total Energy, E(TD-HF/TD-KS) = -340.581009230 7 -0.05180 0.56784 0.00000 7 -0.05084 -2.14263 0.00000 6 -0.04406 -0.12251 1.15332 6 -0.04406 -1.51015 1.17721 6 -0.04406 -1.51015 -1.17721 6 -0.04406 -0.12251 -1.15332 1 -0.03275 0.40824 2.09925 1 -0.03549 -2.05637 2.11125 1 -0.03549 -2.05637 -2.11125 1 -0.03275 0.40824 -2.09925 1 0.22184 2.48900 0.00000 8 0.28865 3.45754 0.00000 1 -0.61864 3.76236 0.00000 pyrazine.h2o-npi-top-SAC #P sac-ci=(singlet=(nstate=(1,0)),MaxR2Op=1000000, TargetState=(SpinSt Full point group CS NOp 2 Total energy in au = -339.317649 optimized to linear perp str 7 0.05591 0.55817 0.00000 7 0.05856 -2.17429 0.00000 6 0.05836 -0.13856 1.14957 6 0.05836 -1.52937 1.17215 6 0.05836 -1.52937 -1.17215 6 0.05836 -0.13856 -1.14957 1 0.05876 0.38244 2.09133 1 0.05900 -2.06318 2.10470 1 0.05900 -2.06318 -2.10470 1 0.05876 0.38244 -2.09133 1 0.06204 2.63065 0.00000 8 -0.17220 3.56149 0.00000 1 -1.12180 3.56703 0.00000 pyrazine.h2o-npi-top-scrf #P wB97XD/6-311++g** td(nstate=1,root=1) opt scrf=cosmo Full point group CS NOp 2 Total Energy, E(TD-HF/TD-KS) = -340.596260769 7 -0.59340 -1.09126 0.00000 6 -0.60533 -0.42340 1.16470 6 -0.60533 -0.42340 -1.16470 6 -0.60533 0.96834 1.16553 6 -0.60533 0.96834 -1.16553 7 -0.59478 1.63004 0.00000 1 -0.61374 -0.94799 2.11406 1 -0.61374 -0.94799 -2.11406 1 -0.60978 1.49708 2.11263 1 -0.60978 1.49708 -2.11263 1 2.44764 -0.25270 0.00000 1 1.76492 -1.60549 0.00000 8 2.63496 -1.19384 0.00000 pyrazine.h2o-npi-PCET GS= -340.602395, TD Singlet= -340.615055, TD Triplet= -340.615474 Open-shell Triplet= -340.592653, Open-shell Triplet + SCRF= -340.614405 GS SCRF= -340.675704 7 0.00000 0.78453 0.00000 6 0.72977 -0.38733 0.00000 6 0.08665 -1.58185 0.00000 7 -1.23765 -1.74351 0.00000 6 -1.92972 -0.57683 0.00000 6 -1.39035 0.67359 0.00000 1 1.78074 -0.24072 0.00000 1 0.68076 -2.49119 0.00000 1 -3.00754 -0.68666 0.00000 1 -1.97821 1.57973 0.00000 1 0.35804 1.69154 0.00000 8 2.76701 1.99197 0.00000 1 3.71560 2.15896 0.00000 pyrazine.h2o-npi-PCET-SAC #P sac-ci=(singlet=(nstate=(0,1)),MaxR2Op=1000000, TargetState=(SpinSt Full point group CS NOp 2 Total energy in au = -339.298420 7 0.00000 0.75513 0.00000 6 0.69096 -0.43586 0.00000 6 -0.00800 -1.60499 0.00000 7 -1.34843 -1.70696 0.00000 6 -1.98922 -0.51312 0.00000 6 -1.38476 0.70883 0.00000 1 1.74920 -0.37047 0.00000 1 0.54505 -2.52677 0.00000 1 -3.06234 -0.55576 0.00000 1 -1.92222 1.63374 0.00000 1 0.44511 1.63543 0.00000 8 2.98618 1.97739 0.00000 1 3.94089 2.09831 0.00000 pyrazine.h2o-npi-PCETP non-planar structure #P wB97XD/6-311++g** td(nstate=1,root=1) opt Full point group C1 NOp 1 Total Energy, E(TD-HF/TD-KS) = -340.592920619 7 -0.78340 0.20258 -1.08505 6 -0.75865 -1.06438 -0.60137 6 -0.31530 -1.23274 0.67449 7 0.07275 -0.20564 1.45107 6 -0.14505 1.03635 0.98808 6 -0.57982 1.27163 -0.28311 1 -0.98866 -1.87698 -1.27713 1 -0.18775 -2.23372 1.06973 1 0.08982 1.86540 1.64350 1 -0.70179 2.25639 -0.70696 1 -1.07015 0.36500 -2.04308 8 2.03539 0.04905 -0.68885 1 2.34291 -0.81221 -0.40584 pyrazine.h2o-npi-PCETP-SAC non-planar structure #P sac-ci=(singlet=(nstate=(1)),MaxR2Op=1000000, TargetState=(SpinStat Full point group C1 Total energy in au = -339.238738 7 0.60975 -0.32494 -1.20494 6 0.62273 0.99904 -0.84689 6 0.41985 1.30694 0.46209 7 0.22196 0.37999 1.42843 6 0.39658 -0.91031 1.05423 6 0.59507 -1.28823 -0.23630 1 0.69124 1.71880 -1.63695 1 0.33795 2.33949 0.75478 1 0.32599 -1.65443 1.82679 1 0.67478 -2.30463 -0.56041 1 0.71284 -0.58770 -2.15972 8 -2.28289 -0.15947 -0.29466 1 -2.50701 0.73423 -0.03046 pyrazine.h2o-npi-TS GS= -340.703975, TD Singlet= -340.563640, TD Triplet= -340.588817 Open-shell Triplet= -340.585595, Open-shell Triplet + SCRF= -340.609668 7 0.00000 0.61909 0.00000 6 -1.02919 -0.24571 0.00000 6 -0.83387 -1.61667 0.00000 7 0.43582 -2.04409 0.00000 6 1.49659 -1.23784 0.00000 6 1.25718 0.12593 0.00000 1 -2.04191 0.14310 0.00000 1 -1.66220 -2.31191 0.00000 1 2.50300 -1.63617 0.00000 1 2.10107 0.80553 0.00000 1 -0.47676 2.12021 0.00000 8 -1.05547 3.11399 0.00000 1 -0.37440 3.78799 0.00000 pyrazine-pipi #P wB97XD/6-311++g** td(nstate=4,root=3) opt Full point group D2H NOp 8 Total Energy, E(TD-HF/TD-KS) = -264.093658219 7 0.00000 0.00000 1.49388 7 0.00000 0.00000 -1.49388 6 0.00000 1.11428 0.71267 6 0.00000 -1.11428 0.71267 6 0.00000 1.11428 -0.71267 6 0.00000 -1.11428 -0.71267 1 0.00000 2.07087 1.22670 1 0.00000 -2.07087 1.22670 1 0.00000 2.07087 -1.22670 1 0.00000 -2.07087 -1.22670 pyrazine.h2o-pipi-linear GS= -340.720645, TD Singlet= -340.537748, TD Triplet= -340.587808 Open-shell Triplet= -340.582008, Open-shell Triplet + SCRF= -340.604642 7 0.00000 0.78096 0.00000 6 0.78542 -0.33473 0.00000 6 0.28937 -1.66822 0.00000 7 -1.02765 -2.01330 0.00000 6 -1.80374 -0.89809 0.00000 6 -1.31586 0.44008 0.00000 1 1.85839 -0.16743 0.00000 1 1.00812 -2.48170 0.00000 1 -2.87881 -1.05100 0.00000 1 -2.03525 1.25298 0.00000 1 1.32680 2.21189 0.00000 8 2.24706 2.51910 0.00000 1 2.20664 3.47455 0.00000 pyrazine.h2o-pipi-TS GS= -340.714152, TD Singlet= -340.524592, TD Triplet= -340.576971 Open-shell Triplet= -340.568255, Open-shell Triplet + SCRF= -340.598492 7 0.00000 0.66925 0.00000 6 1.19612 -0.02742 0.00000 6 1.23641 -1.39193 0.00000 7 0.14353 -2.19946 0.00000 6 -1.02164 -1.51009 0.00000 6 -1.12095 -0.14664 0.00000 1 2.11095 0.55197 0.00000 1 2.20241 -1.88879 0.00000 1 -1.93340 -2.10178 0.00000 1 -2.09388 0.33039 0.00000 1 -0.07043 2.28772 0.00000 8 -0.22222 3.31658 0.00000 1 -1.18224 3.45575 0.00000 pyrazine.h2o-cyclic_alcohol #P wB97XD/6-311++g** opt Full point group C1 NOp 1 SCF Done: E(RwB97XD) = -340.707096559 A.U. after 9 cycles 7 -1.03900 -1.25731 0.00605 7 0.18270 1.14173 0.53465 6 -1.62414 -0.05667 -0.37993 6 0.16322 -1.23014 0.44531 6 -1.04451 1.12255 -0.07540 6 1.04050 -0.00160 0.40249 1 -2.60192 -0.11092 -0.83649 1 0.60763 -2.15601 0.80355 1 -1.53081 2.07580 -0.23958 1 1.77298 0.00213 1.20941 1 0.62288 2.03007 0.70701 8 1.83173 0.01531 -0.78132 1 1.25912 -0.15936 -1.53315