Note Time-stamp: Note H3O+..H2O potential, constructed by MPH Note Molpro MRCI/(aug-cc-pVTZ/aug-cc-pVDZ) multipole moments Cadpac Note SCF/(aug-cc-pVTZ/aug-cc-pVDZ) polarizabilities (scaled) Note Repulsion fitted to 1000 points on an IMPT surface (same basis Note as for the multipoles. Note Charge-transfer fitted to 1000 points on an IMPT surface (same Note basis as for the multipoles. Note Dispersion - atom-atom C6 (damped) Default rank -1 Types Owde Z 8 (Water O for dispersion/electrostatics) Owin Z 0 Mass 0 nolabel (Water O for induction) Owre Z 0 Mass 0 nolabel (Water O for repulsion) Owct Z 0 Mass 0 nolabel (Water O for charge-transfer) Hwde Z 1 (Water H for dispersion/electrostatics) Hwre Z 0 Mass 0 nolabel (Water H for repulsion) Hwct Z 0 Mass 0 nolabel (Water H for charge-transfer) Ohde Z 8 (Hydronium O for dispersion/electrostatics) Ohin Z 0 Mass 0 nolabel (Hydronium O for induction) Ohre Z 0 Mass 0 nolabel (Hydronium O for repulsion) Hhde Z 1 (Hydronium H for dispersion/electrostatics) Hhre Z 0 Mass 0 nolabel (Hydronium H for repulsion) End Molecule Water at 0 0 0 rotated 0 0 0 Owde at 0.0 0.0 0.0 rank 4 type Owde Q00 = -0.359940 Q10 = -0.217798 Q20 = 0.115618 Q22c = 0.736834 Q30 = -0.093829 Q32c = -0.065531 Q40 = 0.125169 Q42c = -0.107595 Q44c = 0.119426 Owin at 0.0 0.0 0.0 rank -1 type Owin Owre at 0.0 0.0 0.0 rank -1 type Owre Owct at 0.0 0.0 0.0 rank -1 type Owct Hwde1 at polar 1.80847 127.74 0 rank 4 type Hwde Q00 = 0.179970 Q10 = -0.055908 Q11c = 0.150198 Q20 = 0.036847 Q21c = -0.014193 Q22c = -0.000086 Q30 = -0.002055 Q31c = -0.048715 Q32c = 0.047826 Q33c = -0.022557 Q40 = -0.035258 Q41c = -0.004292 Q42c = 0.062578 Q43c = -0.063985 Q44c = 0.026400 Hwre1 at polar 1.80847 127.74 0 rotated 0 127.74 180 Rank -1 type Hwre Hwct1 at polar 1.80847 127.74 0 rotated 0 127.74 180 Rank -1 type Hwct Hwde2 at polar 1.80847 127.74 180 rank 4 type Hwde Q00 = 0.179970 Q10 = -0.055908 Q11c = -0.150198 Q20 = 0.036847 Q21c = 0.014193 Q22c = -0.000086 Q30 = -0.002055 Q31c = 0.048715 Q32c = 0.047826 Q33c = 0.022557 Q40 = -0.035258 Q41c = 0.004292 Q42c = 0.062578 Q43c = 0.063985 Q44c = 0.026400 Hwre2 at polar 1.80847 127.74 180 rotated 0 -127.74 0 Rank -1 type Hwre Hwct2 at polar 1.80847 127.74 180 rotated 0 -127.74 0 Rank -1 type Hwct End Note [O(aug-cc-pTDZ)/H(aug-cc-pVDZ)]/SCF DPA Note Scaled by 25 % Polarizabilities for Water Read rank 2 site Owin ( 00 10 11c 11s 20 21c 21s 22c 22s) (00) 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 (10) 0.000 10.402 0.000 0.000 -4.738 0.000 0.000 -4.099 0.000 (11c) 0.000 0.000 11.355 0.000 0.000 -11.980 0.000 0.000 0.000 (11s) 0.000 0.000 0.000 9.544 0.000 0.000 -4.322 0.000 0.000 (20) 0.000 -4.738 0.000 0.000 36.402 0.000 0.000 0.846 0.000 (21c) 0.000 0.000 -11.980 0.000 0.000 57.554 0.000 0.000 0.000 (21s) 0.000 0.000 0.000 -4.322 0.000 0.000 36.558 0.000 0.000 (22c) 0.000 -4.099 0.000 0.000 0.846 0.000 0.000 43.635 0.000 (22s) 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 39.114 End Molecule Hydronium at 0 0 6 rotated 60 90 0 Ohde at 0.0 0.0 0.0 rank 4 type Ohde Q00 = 0.159926 Q10 = -0.152513 Q20 = -0.440405 Q30 = 0.024757 Q33c = -0.307540 Q40 = -0.023594 Q43c = 0.323150 Ohin at 0.0 0.0 0.0 rank -1 type Ohin Ohre at 0.0 0.0 0.0 rank -1 type Ohre Hhde1 at polar 1.8439946 107.57 0 rank 4 type Hhde Q00 = 0.280025 Q10 = -0.041731 Q11c = 0.235175 Q20 = 0.035593 Q21c = 0.010812 Q22c = -0.062240 Q30 = -0.008597 Q31c = -0.011452 Q32c = 0.016821 Q33c = 0.004329 Q40 = -0.002344 Q41c = 0.033515 Q42c = -0.000175 Q43c = -0.038452 Q44c = 0.027372 Hhre1 at polar 1.8439946 107.57 0 rotated 0 107.57 0 +++ rank -1 type Hhre Hhde2 at polar 1.8439946 107.57 120 rotated 120 0 0 rank 4 type Hhde Q00 = 0.280025 Q10 = -0.041731 Q11c = 0.235175 Q20 = 0.035593 Q21c = 0.010812 Q22c = -0.062240 Q30 = -0.008597 Q31c = -0.011452 Q32c = 0.016821 Q33c = 0.004329 Q40 = -0.002344 Q41c = 0.033515 Q42c = -0.000175 Q43c = -0.038452 Q44c = 0.027372 Hhre2 at polar 1.8439946 107.57 120 rotated 120 107.57 0 +++ rank -1 type Hhre Hhde3 at polar 1.8439946 107.57 240 rotated 240 0 0 rank 4 type Hhde Q00 = 0.280025 Q10 = -0.041731 Q11c = 0.235175 Q20 = 0.035593 Q21c = 0.010812 Q22c = -0.062240 Q30 = -0.008597 Q31c = -0.011452 Q32c = 0.016821 Q33c = 0.004329 Q40 = -0.002344 Q41c = 0.033515 Q42c = -0.000175 Q43c = -0.038452 Q44c = 0.027372 Hhre3 at polar 1.8439946 107.57 240 rotated 240 107.57 0 +++ rank -1 type Hhre End Note [O(aug-cc-pTDZ)/H(aug-cc-pVDZ)]/SCF DPA Note Scaled by 25 % Polarizabilities for Hydronium Read rank 2 site Ohin ( 00 10 11c 11s 20 21c 21s 22c 22s) (00) 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 (10) 0.000 6.520 0.000 0.000 -0.860 0.000 0.000 0.000 0.000 (11c) 0.000 0.000 8.284 0.000 0.000 -4.440 0.000 4.463 0.000 (11s) 0.000 0.000 0.000 8.284 0.000 0.000 -4.440 0.000 -4.463 (20) 0.000 -0.860 0.000 0.000 23.246 0.000 0.000 0.000 0.000 (21c) 0.000 0.000 -4.440 0.000 0.000 25.298 0.000 -4.821 0.000 (21s) 0.000 0.000 0.000 -4.440 0.000 0.000 25.298 0.000 4.821 (22c) 0.000 0.000 4.463 0.000 0.000 -4.821 0.000 30.073 0.000 (22s) 0.000 0.000 0.000 -4.463 0.000 0.000 4.821 0.000 30.073 End Pairs Owde Owde C6 Damping factor 2.734 00 00 0 18.83 End Owde Hwde C6 Damping factor 3.210 00 00 0 6.39 End Hwde Hwde C6 Damping factor 1.803 00 00 0 2.10 End Owde Ohde C6 Damping factor 2.734 00 00 0 18.83 End Owde Hhde C6 Damping factor 3.558 00 00 0 6.39 End Hwde Ohde C6 Damping factor 3.210 00 00 0 6.39 End Hwde Hhde C6 Damping factor 1.803 00 00 0 2.10 End End units mH Note These pairs must come _after_ the dispersion pairs or the Note dispersion pairs will be damped. Pairs Damping factor 1.41 (This will apply to induction) Owct Hwct rho alpha Unit -1.0 00 00 0 3.877377 1.730500 00 10 1 -0.847443 0.000000 00 11c 1 -0.033597 0.000000 10 00 1 -0.227986 0.000000 00 20 2 0.824616 0.000000 00 21c 2 0.061991 0.000000 00 22c 2 -0.031025 0.000000 20 00 2 0.036235 0.000000 22c 00 2 0.003059 0.000000 00 30 3 -0.279155 0.000000 00 31c 3 -0.039551 0.000000 00 32c 3 -0.015062 0.000000 00 33c 3 0.033075 0.000000 30 00 3 0.093692 0.000000 32c 00 3 -0.207757 0.000000 End Owre Owre rho alpha 00 00 0 5.605121 2.008596 00 10 1 0.025217 0.000000 10 00 1 0.025217 0.000000 00 20 2 -0.006917 0.000000 00 22c 2 -0.080674 0.000000 20 00 2 -0.006917 0.000000 22c 00 2 -0.080674 0.000000 00 30 3 0.021887 0.000000 00 32c 3 -0.034703 0.000000 30 00 3 0.021887 0.000000 32c 00 3 -0.034703 0.000000 End Owre Hwre rho alpha 00 00 0 4.899035 2.000875 00 10 1 -0.399518 0.000000 00 11c 1 -0.022521 0.000000 10 00 1 -0.050598 0.000000 00 20 2 0.106178 0.000000 00 21c 2 -0.009018 0.000000 00 22c 2 -0.005848 0.000000 20 00 2 0.012394 0.000000 22c 00 2 -0.081133 0.000000 00 30 3 -0.012815 0.000000 00 31c 3 0.010047 0.000000 00 32c 3 -0.006223 0.000000 00 33c 3 0.002237 0.000000 30 00 3 0.010677 0.000000 32c 00 3 -0.022084 0.000000 End Hwre Hwre rho alpha 00 00 0 3.182123 2.010068 00 10 1 0.250799 0.000000 00 11c 1 -0.060316 0.000000 10 00 1 0.250799 0.000000 11c 00 1 -0.060316 0.000000 00 20 2 -0.256708 0.000000 00 21c 2 -0.018000 0.000000 00 22c 2 -0.100832 0.000000 20 00 2 -0.256708 0.000000 21c 00 2 -0.018000 0.000000 22c 00 2 -0.100832 0.000000 00 30 3 0.074452 0.000000 00 31c 3 0.013379 0.000000 00 32c 3 0.044304 0.000000 00 33c 3 -0.017105 0.000000 30 00 3 0.074452 0.000000 31c 00 3 0.013379 0.000000 32c 00 3 0.044304 0.000000 33c 00 3 -0.017105 0.000000 End Owre Ohre rho alpha 00 00 0 5.670447 1.861000 00 10 1 0.014257 0.000000 10 00 1 0.081166 0.000000 00 20 2 0.077690 0.000000 20 00 2 -0.011358 0.000000 22c 00 2 -0.171407 0.000000 End Owre Hhre rho alpha 00 00 0 4.948773 2.096270 00 10 1 -0.409069 0.000000 00 11c 1 -0.006013 0.000000 10 00 1 -0.034966 0.000000 00 20 2 -0.120049 0.000000 00 21c 2 0.004362 0.000000 00 22c 2 -0.356973 0.000000 20 00 2 0.033267 0.000000 22c 00 2 -0.108356 0.000000 End Hwre Ohre rho alpha 00 00 0 4.932189 1.909835 00 10 1 -0.165369 0.000000 10 00 1 -0.006105 0.000000 11c 00 1 -0.050424 0.000000 00 20 2 -0.138318 0.000000 20 00 2 -0.100471 0.000000 21c 00 2 -0.072218 0.000000 22c 00 2 -0.056213 0.000000 End Hwre Hhre rho alpha 00 00 0 2.691292 2.810998 00 10 1 0.187902 0.000000 00 11c 1 0.084575 0.000000 10 00 1 -0.167007 0.000000 11c 00 1 0.075285 0.000000 00 20 2 0.012283 0.000000 00 21c 2 -0.088038 0.000000 00 22c 2 0.032028 0.000000 20 00 2 0.054914 0.000000 21c 00 2 -0.025516 0.000000 22c 00 2 -0.110458 0.000000 End End units kJ/mol switch induce on iterate on