# Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is © The Royal Society of Chemistry 2003 TABLE S1. MONOPOLE POPULATIONS, RADIAL PARAMETERS AND NET ATOMIC CHARGES. --------------------------------------------------------------------------- ATOM Pval KAPPA P00 KAPPA' NET CHARGE ---------------------------------------------------------------------------------- O(1) 6.466( 24) 0.994( 2) 0.000 0.949 -0.466 N(1) 5.299( 39) 1.005( 3) 0.000 0.788 -0.298 C(1) 4.023( 21) 1.047( 2) 0.000 0.920 -0.022 C(2) 3.980( 25) 1.047( 2) 0.000 0.920 +0.019 C(3) 4.000( 18) 1.047( 2) 0.000 0.920 -0.000 C(4) 4.079( 17) 1.047( 2) 0.000 0.920 -0.079 C(5) 4.012( 18) 1.047( 2) 0.000 0.920 -0.011 C(6) 4.057( 19) 1.047( 2) 0.000 0.920 -0.056 C(7) 4.052( 19) 1.047( 2) 0.000 0.920 -0.052 C(8) 4.121( 18) 1.047( 2) 0.000 0.920 -0.120 H(1A) 0.842( 7) 1.200 0.000 1.200 +0.158 H(1B) 0.842 1.200 0.000 1.200 +0.158 H(1C) 0.842 1.200 0.000 1.200 +0.158 H(2) 0.897( 6) 1.200 0.000 1.200 +0.102 H(4) 0.897 1.200 0.000 1.200 +0.102 H(5) 0.897 1.200 0.000 1.200 +0.102 H(6) 0.897 1.200 0.000 1.200 +0.102 H(7) 0.897 1.200 0.000 1.200 +0.102 H(8) 0.897 1.200 0.000 1.200 +0.102 ---------------------------------------------------------------------------------- TABLE S2. DIPOLE POPULATION PARAMETERS. ---------------------------------------- ATOM D11+ D11- D10 KAPPA' ---------------------------------------------------------------------------------- O(1) -0.040( 8) 0.019( 9) -0.108( 10) 0.949 N(1) -0.052( 14) 0.036( 14) -0.023( 9) 0.788 C(1) -0.023( 9) 0.012( 8) -0.147( 12) 0.920 C(2) 0.052( 13) -0.084( 13) 0.016( 9) 0.920 C(3) 0.037( 11) 0.059( 11) 0.000 0.920 C(4) -0.008( 11) 0.025( 10) 0.000 0.920 C(5) 0.038( 12) 0.038( 11) 0.000 0.920 C(6) -0.006( 12) 0.050( 11) 0.000 0.920 C(7) 0.013( 12) 0.009( 11) 0.000 0.920 C(8) 0.055( 12) 0.024( 10) 0.000 0.920 H(1A) 0.000 0.000 0.159( 5) 1.200 H(1B) 0.000 0.000 0.159 1.200 H(1C) 0.000 0.000 0.159 1.200 H(2) 0.000 0.000 0.178( 4) 1.200 H(4) 0.000 0.000 0.178 1.200 H(5) 0.000 0.000 0.178 1.200 H(6) 0.000 0.000 0.178 1.200 H(7) 0.000 0.000 0.178 1.200 H(8) 0.000 0.000 0.178 1.200 TABLE S3. QUADRUPOLE POPULATION PARAMETERS. --------------------------------------------- ATOM Q20 Q21+ Q21- Q22+ Q22- KAPPA' ---------------------------------------------------------------------------------------------------- O(1) -0.141( 9) -0.014( 14) -0.018( 14) -0.067( 0) 0.007( 0) 0.949 N(1) -0.199( 11) 0.001( 9) 0.027( 9) 0.012( 12) -0.030( 11) 0.788 C(1) -0.179( 10) 0.006( 10) -0.007( 9) -0.034( 10) 0.001( 10) 0.920 C(2) -0.180( 11) -0.028( 10) 0.016( 10) 0.046( 11) 0.031( 11) 0.920 C(3) -0.205( 0) 0.000 0.000 0.017( 0) -0.057( 0) 0.920 C(4) -0.202( 14) 0.000 0.000 0.016( 0) -0.014( 14) 0.920 C(5) -0.219( 9) 0.000 0.000 0.012( 0) -0.007( 9) 0.920 C(6) -0.214( 10) 0.000 0.000 0.017( 13) -0.049( 9) 0.920 C(7) -0.188( 10) 0.000 0.000 0.006( 12) -0.023( 10) 0.920 C(8) -0.213( 0) 0.000 0.000 0.007( 0) 0.012( 0) 0.920 TABLE S4. OCTUPOLE POPULATION PARAMETERS. ------------------------------------------ ATOM O30 O31+ O31- O32+ O32- O33+ O33- KAPPA' ---------------------------------------------------------------------------------------------------------------------------------- O(1) 0.048( 8) -0.004( 7) -0.006( 7) 0.014( 7) -0.001( 7) 0.009( 6) 0.008( 6) 0.949 N(1) -0.029( 10) -0.038( 10) 0.049( 9) 0.024( 10) -0.017( 10) 0.415( 13) 0.052( 12) 0.788 C(1) 0.312( 11) 0.012( 9) -0.023( 9) 0.016( 9) -0.002( 9) -0.007( 7) -0.191( 9) 0.920 C(2) -0.006( 9) -0.026( 9) 0.010( 9) 0.003( 9) 0.011( 9) 0.312( 12) 0.032( 11) 0.920 C(3) 0.000 0.013( 8) 0.012( 9) 0.000 0.000 0.258( 10) 0.005( 13) 0.920 C(4) 0.000 0.015( 8) 0.013( 8) 0.000 0.000 0.284( 10) 0.006( 11) 0.920 C(5) 0.000 0.026( 9) -0.002( 8) 0.000 0.000 0.293( 10) 0.021( 11) 0.920 C(6) 0.000 -0.003( 9) 0.015( 8) 0.000 0.000 0.311( 10) 0.003( 11) 0.920 C(7) 0.000 -0.005( 9) 0.036( 8) 0.000 0.000 0.255( 10) 0.016( 11) 0.920 C(8) 0.000 0.001( 9) 0.002( 8) 0.000 0.000 0.331( 10) 0.009( 11) 0.920 TABLE S5. HEXADECAPOLE POPULATION PARAMETERS. --------------------------------------------- ATOM H40 H41+ H41- H42+ H42- H43+ H43- H44+ H44- KAPPA' ------------------------------------------------------------------------------------------------------------------------------------------------------ O(1) 0.008( 9) -0.001( 8) 0.001( 8) -0.014( 8) 0.017( 8) 0.007( 8) 0.004( 8) 0.002( 7) -0.008( 7) 0.949 N(1) 0.045( 11) -0.005( 10) -0.013( 10) 0.020( 11) -0.007( 11) 0.008( 12) 0.017( 14) 0.038( 15) -0.029( 14) 0.788 ---- Pseudoatom parameterization ---- exponents are tabulated in Bohr^-1 Atom no. label kappaHF l=0 l=1 l=2 l=3 l=4 1 O(1) 0.994 kappa(l): 0.949 0.949 0.949 0.949 0.949 n(l) 2 2 2 3 4 zeta(l) 4.466 4.466 4.466 4.466 4.466 kappa(l)*zeta(l) 4.238 4.238 4.238 4.238 4.238 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 2 2S 2 2P 4 2 N(1) 1.005 kappa(l): 0.788 0.788 0.788 0.788 0.788 n(l) 2 2 2 3 4 zeta(l) 3.839 3.839 3.839 3.839 3.839 kappa(l)*zeta(l) 3.025 3.025 3.025 3.025 3.025 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 2 2S 2 2P 3 3 C(1) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920 n(l) 2 2 2 3 4 zeta(l) 3.176 3.176 3.176 3.176 3.176 kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 2 2S 2 2P 2 4 C(2) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920 n(l) 2 2 2 3 4 zeta(l) 3.176 3.176 3.176 3.176 3.176 kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 2 2S 2 2P 2 5 C(3) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920 n(l) 2 2 2 3 4 zeta(l) 3.176 3.176 3.176 3.176 3.176 kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 2 2S 2 2P 2 6 C(4) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920 n(l) 2 2 2 3 4 zeta(l) 3.176 3.176 3.176 3.176 3.176 kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 2 2S 2 2P 2 7 C(5) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920 n(l) 2 2 2 3 4 zeta(l) 3.176 3.176 3.176 3.176 3.176 kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 2 2S 2 2P 2 8 C(6) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920 n(l) 2 2 2 3 4 zeta(l) 3.176 3.176 3.176 3.176 3.176 kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 2 2S 2 2P 2 9 C(7) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920 n(l) 2 2 2 3 4 zeta(l) 3.176 3.176 3.176 3.176 3.176 kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 2 2S 2 2P 2 10 C(8) 1.047 kappa(l): 0.920 0.920 0.920 0.920 0.920 n(l) 2 2 2 3 4 zeta(l) 3.176 3.176 3.176 3.176 3.176 kappa(l)*zeta(l) 2.922 2.922 2.922 2.922 2.922 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 2 2S 2 2P 2 11 H(1A) 1.200 kappa(l): 1.200 1.200 1.200 n(l) 0 1 2 zeta(l) 2.000 2.000 2.000 kappa(l)*zeta(l) 2.400 2.400 2.400 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 1 12 H(1B) 1.200 kappa(l): 1.200 1.200 1.200 n(l) 0 1 2 zeta(l) 2.000 2.000 2.000 kappa(l)*zeta(l) 2.400 2.400 2.400 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 1 13 H(1C) 1.200 kappa(l): 1.200 1.200 1.200 n(l) 0 1 2 zeta(l) 2.000 2.000 2.000 kappa(l)*zeta(l) 2.400 2.400 2.400 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 1 14 H(2) 1.200 kappa(l): 1.200 1.200 1.200 n(l) 0 1 2 zeta(l) 2.000 2.000 2.000 kappa(l)*zeta(l) 2.400 2.400 2.400 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 1 15 H(4) 1.200 kappa(l): 1.200 1.200 1.200 n(l) 0 1 2 zeta(l) 2.000 2.000 2.000 kappa(l)*zeta(l) 2.400 2.400 2.400 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 1 16 H(5) 1.200 kappa(l): 1.200 1.200 1.200 n(l) 0 1 2 zeta(l) 2.000 2.000 2.000 kappa(l)*zeta(l) 2.400 2.400 2.400 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 1 17 H(6) 1.200 kappa(l): 1.200 1.200 1.200 n(l) 0 1 2 zeta(l) 2.000 2.000 2.000 kappa(l)*zeta(l) 2.400 2.400 2.400 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 1 18 H(7) 1.200 kappa(l): 1.200 1.200 1.200 n(l) 0 1 2 zeta(l) 2.000 2.000 2.000 kappa(l)*zeta(l) 2.400 2.400 2.400 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 1 19 H(8) 1.200 kappa(l): 1.200 1.200 1.200 n(l) 0 1 2 zeta(l) 2.000 2.000 2.000 kappa(l)*zeta(l) 2.400 2.400 2.400 No. of sym. related atoms: 0 Seq. no.s: CONFIGURATION: 1S 1