%mem=400mw %nprocshared=4 %chk=jug21a.chk #t opt=tight int=(grid=ultrafine) freq b3lyp/genecp empiricaldispersion=gd2 nosymm gfinput gfprint jug21a 1 1 Ru -1.50711 -0.47469 -0.2281 P -0.32651 1.30896 0.65804 C 1.44811 0.84605 0.3685 N 2.66837 1.4077 0.44259 C 3.61007 0.47984 0.0255 C 2.94323 -0.67011 -0.32037 N 1.61844 -0.40477 -0.07977 C 2.97058 2.75125 0.93176 H 3.00095 2.75661 2.03184 H 2.19908 3.44735 0.58025 H 3.94715 3.05746 0.5343 H 4.66867 0.71569 -0.00334 C -0.35548 1.70383 2.51236 C -0.14166 3.17061 2.9035 C 0.63953 0.80626 3.26562 C -0.46113 2.99732 -0.16314 C 0.11925 3.02882 -1.58116 C -1.93354 3.43356 -0.1332 H -1.38172 1.42098 2.8002 H 0.1168 3.69498 0.46245 H 0.85987 3.52601 2.61195 H -0.21764 3.26212 4. H -0.88976 3.84134 2.45751 H 1.6737 1.15101 3.09509 H 0.44337 0.85794 4.34905 H 0.58432 -0.2485 2.956 H -0.46445 2.40693 -2.27256 H 0.09423 4.06373 -1.96143 H 1.16648 2.6829 -1.60994 H -2.33155 3.46763 0.89392 H -2.03083 4.44101 -0.5707 H -2.55821 2.73294 -0.70743 C 3.43504 -1.94174 -0.95286 C 4.95666 -2.03864 -0.77806 C 2.74429 -3.15425 -0.30937 C 3.08154 -1.89347 -2.45542 H 5.3226 -2.9613 -1.25403 H 5.46787 -1.1874 -1.25766 H 5.23283 -2.06431 0.28864 H 2.93155 -3.1976 0.77555 H 3.1259 -4.07887 -0.7698 H 1.65589 -3.11814 -0.4745 H 1.99235 -1.79881 -2.60264 H 3.41513 -2.8237 -2.9431 H 3.57684 -1.0419 -2.94944 C -2.1468 0.38061 -2.2214 C -0.84175 -0.23475 -2.32148 C -3.08258 -0.64213 -1.9079 H -2.38226 1.42372 -2.40551 C -0.98637 -1.63024 -2.05854 H 0.07957 0.26928 -2.60218 C -2.38325 -1.87303 -1.78276 H -4.14581 -0.49521 -1.73252 H -0.2062 -2.38462 -2.12362 H -2.82829 -2.83505 -1.54188 C -3.09442 -0.35956 1.28007 C -1.9964 -1.08265 1.82441 C -1.48627 -2.23322 1.19183 C -0.2588 -2.93287 1.71469 H 0.73325 -0.96988 -0.20967 H -3.36127 0.58948 1.75217 H -3.93556 -0.90537 0.84325 H -1.40735 -0.64445 2.62803 H -2.204 -2.88487 0.6848 H 0.51088 -2.21387 2.04212 H -0.50753 -3.58068 2.57659 H 0.18706 -3.58045 0.94549 H C N P 0 cc-pVDz **** ! aug-cc-pVDZ-PP EMSL Basis Set Exchange Library 6/17/15 7:16 AM ! Elements References ! -------- ---------- ! Ga-As,In-Sb, Tl-Bi : K.A. Peterson, J. Chem. Phys., 119, 11099 (2003). ! Se-Kr, Te-Xe, Po-Rn : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., 119, 11113 (2003). ! Cu, Zn, Pd, Ag, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (2005) ! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007). ! I : K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006). ! Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009). ! Ru 0 S 7 1.00 159.3720000 0.0006730 20.9016000 -0.0371610 13.0741000 0.1665170 4.7147400 -0.6159540 1.1361200 0.8428300 0.5154640 0.4477630 0.1067670 0.0184450 S 7 1.00 159.3720000 -0.0001690 20.9016000 0.0093920 13.0741000 -0.0477130 4.7147400 0.2011130 1.1361200 -0.3734210 0.5154640 -0.2738590 0.1067670 0.6093840 S 7 1.00 159.3720000 0.0008950 20.9016000 -0.0396350 13.0741000 0.1442430 4.7147400 -0.5192870 1.1361200 1.5854040 0.5154640 -0.9082030 0.1067670 -1.4720020 S 1 1.00 0.0392180 1.0000000 S 1 1.00 0.0144000 1.0000000 P 6 1.00 12.8738000 0.0299680 6.1475000 -0.1879300 1.5652400 0.4999900 0.7361940 0.4957320 0.3263170 0.1475150 0.1124070 0.0060880 P 6 1.00 12.8738000 -0.0078010 6.1475000 0.0536560 1.5652400 -0.1719400 0.7361940 -0.1991700 0.3263170 0.0744110 0.1124070 0.5971370 P 6 1.00 12.8738000 -0.0135020 6.1475000 0.0937330 1.5652400 -0.3159100 0.7361940 -0.3618000 0.3263170 0.4008770 0.1124070 0.7537660 P 1 1.00 0.0391720 1.0000000 P 1 1.00 0.0137000 1.0000000 D 5 1.00 6.2126500 -0.0245970 2.7853900 0.1273340 1.2685100 0.3570810 0.5517900 0.4082070 0.2247310 0.2812400 D 5 1.00 6.2126500 0.0261160 2.7853900 -0.1459400 1.2685100 -0.4425210 0.5517900 -0.1690200 0.2247310 0.5052370 D 1 1.00 0.0824110 1.0000000 D 1 1.00 0.0302000 1.0000000 F 1 1.00 0.8500000 1.0000000 F 1 1.00 0.2719000 1.0000000 **** ! ELEMENTS REFERENCES ! --------- ---------- ! O: B. Metz and H. Stoll, private communication (KAP) ! Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000). ! Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000). ! Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003). ! Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005). ! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007). ! I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006). ! Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009). ! RU 0 RU-ECP 4 28 g-ul potential 1 2 1.0000000 0.0000000 s-ul potential 2 2 11.50059000 209.78649300 2 5.06857500 30.21430700 p-ul potential 4 2 10.53263400 48.75124400 2 10.19201000 97.49652900 2 4.73489200 7.86018800 2 4.50906500 15.32975100 d-ul potential 4 2 8.87797700 26.96750600 2 8.76612200 40.43230300 2 3.17019600 3.34075800 2 3.22885100 5.25635200 f-ul potential 2 2 7.82024900 -8.84752500 2 7.83964700 -11.83551800