%nprocshared=8 %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4086763.cx1b/rwf # wB97XD/6-311G(d,p) NMR IOp(1/20=1) ELF basins. Edit atom types for core/valence 0 1 Li 0.2871 -1.4615 3.1979 Li 2.5782 2.2678 -0.0019 Li -2.7297 2.1137 0.4161 C 4.0828 -0.0246 2.9892 C 3.6183 -0.6064 5.8089 C 5.9208 -0.4081 7.5679 C 8.0002 -2.3155 6.9630 C 0.2716 -5.0130 0.9681 C 2.1680 6.5641 -0.6189 C 1.8475 9.4376 -0.6657 C 4.3297 10.8793 -0.3198 C -3.5843 -0.3297 3.5691 C -5.5378 1.8222 3.7254 C -7.4679 1.6016 5.8689 C -9.3456 3.7918 5.9457 Li -2.5782 -2.2678 0.0019 Li 2.7297 -2.1137 -0.4161 Li -0.2858 1.4620 -3.1929 C -0.2716 5.0130 -0.9681 C 3.5843 0.3297 -3.5691 C -4.0825 0.0246 -2.9889 C -2.1680 -6.5641 0.6189 C -3.6183 0.6064 -5.8089 C 5.5378 -1.8222 -3.7254 C -1.8475 -9.4376 0.6657 C -5.9208 0.4081 -7.5679 C 7.4679 -1.6016 -5.8689 C -4.3297 -10.8793 0.3198 C -8.0002 2.3155 -6.9630 C 9.3456 -3.7918 -5.9457 H 5.0333 1.8826 2.9577 H 5.6298 -1.3207 2.3278 H 2.1165 0.6917 6.5611 H 2.8557 -2.5840 6.0475 H 5.2864 -0.6829 9.5706 H 6.6983 1.5572 7.4395 H 9.6072 -2.1412 8.3165 H 7.2599 -4.2893 7.0820 H 8.7604 -2.0259 5.0224 H 1.0700 -5.5554 2.8699 H 1.6868 -5.8573 -0.3839 H 3.1179 6.0710 1.2215 H 3.5673 6.0456 -2.1344 H 0.9471 9.9833 -2.4967 H 0.4827 9.9895 0.8587 H 4.0261 12.9656 -0.3977 H 5.7082 10.3695 -1.8397 H 5.2217 10.4197 1.5378 H -2.6793 -0.4168 5.4983 H -4.6931 -2.1452 3.4965 H -4.5567 3.6950 3.9344 H -6.6374 1.9437 1.9049 H -6.4203 1.4876 7.7043 H -8.5019 -0.2325 5.6599 H -8.3512 5.6343 6.2400 H -10.4206 3.9312 4.1315 H -10.7465 3.5604 7.5085 H -1.0700 5.5554 -2.8699 H -1.6868 5.8573 0.3839 H 2.6793 0.4168 -5.4983 H 4.6931 2.1452 -3.4965 H -5.0333 -1.8826 -2.9577 H -5.6298 1.3207 -2.3278 H -3.1179 -6.0710 -1.2215 H -3.5673 -6.0456 2.1344 H -2.1165 -0.6917 -6.5611 H -2.8557 2.5840 -6.0475 H 4.5567 -3.6950 -3.9344 H 6.6374 -1.9437 -1.9049 H -0.9471 -9.9833 2.4967 H -0.4827 -9.9895 -0.8587 H -5.2864 0.6829 -9.5706 H -6.6983 -1.5572 -7.4395 H 6.4203 -1.4876 -7.7043 H 8.5019 0.2325 -5.6599 H -4.0261 -12.9656 0.3977 H -5.7082 -10.3695 1.8397 H -5.2217 -10.4197 -1.5378 H -9.6072 2.1412 -8.3165 H -7.2599 4.2893 -7.0820 H -8.7604 2.0259 -5.0224 H 8.3512 -5.6343 -6.2400 H 10.4206 -3.9312 -4.1315 H 10.7465 -3.5604 -7.5085 Bq 2.4981 -0.1122 1.9512 Bq 0.0135 -3.1619 0.7283 Bq -2.3402 -0.1165 2.1557 Bq 2.3402 0.1165 -2.1557 Bq -0.0135 3.1619 -0.7283 Bq 3.0962 10.1475 -0.4908 Bq -2.4981 0.1122 -1.9512 Bq -8.4031 2.7022 5.8978 Bq 3.8838 -0.3280 4.4577 Bq 4.7930 -0.5211 6.6579 Bq 6.9502 -1.3650 7.2451 Bq -0.9728 -5.8487 0.7835 Bq 2.0134 8.0008 -0.6398 Bq 0.9728 5.8487 -0.7835 Bq -4.6099 0.7720 3.6789 Bq -6.5044 1.7177 4.7954 Bq 4.6099 -0.7720 -3.6789 Bq -3.8838 0.3280 -4.4577 Bq -2.0134 -8.0008 0.6398 Bq -4.7930 0.5211 -6.6579 Bq 6.5044 -1.7177 -4.7954 Bq -3.0962 -10.1475 0.4908 Bq -6.9502 1.3650 -7.2451 Bq 8.4031 -2.7022 -5.8978 Basin populations basin vol. pop. pab paa pbb sigma2 std. dev. 1 C(Li1) 10.83 2.03 2.06 0.07 0.07 0.12 0.35 2 C(Li2) 10.81 2.03 2.06 0.08 0.08 0.12 0.35 3 C(Li3) 10.87 2.03 2.06 0.07 0.07 0.12 0.34 4 C(C1) 0.80 2.07 2.14 0.17 0.17 0.27 0.52 5 C(C2) 0.76 2.06 2.12 0.16 0.16 0.26 0.51 6 C(C3) 0.79 2.07 2.14 0.17 0.17 0.27 0.52 7 C(C4) 0.76 2.06 2.12 0.17 0.17 0.27 0.52 8 C(C5) 0.80 2.07 2.15 0.17 0.17 0.27 0.52 9 C(C6) 0.82 2.09 2.18 0.18 0.18 0.27 0.52 10 C(C7) 0.78 2.07 2.14 0.17 0.17 0.27 0.52 11 C(C8) 0.78 2.07 2.14 0.17 0.17 0.27 0.52 12 C(C9) 0.81 2.08 2.17 0.18 0.18 0.27 0.52 13 C(C10) 0.81 2.08 2.17 0.18 0.18 0.27 0.52 14 C(C11) 0.82 2.09 2.18 0.18 0.18 0.27 0.52 15 C(C12) 0.81 2.08 2.17 0.18 0.18 0.28 0.53 16 C(Li4) 10.81 2.03 2.06 0.08 0.08 0.12 0.35 17 C(Li5) 10.87 2.03 2.06 0.07 0.07 0.12 0.34 18 C(Li6) 10.83 2.03 2.06 0.07 0.07 0.12 0.35 19 C(C13) 0.80 2.07 2.15 0.17 0.17 0.27 0.52 20 C(C14) 0.81 2.08 2.17 0.18 0.18 0.27 0.52 21 C(C15) 0.80 2.07 2.14 0.17 0.17 0.27 0.52 22 C(C16) 0.82 2.09 2.18 0.18 0.18 0.27 0.52 23 C(C17) 0.76 2.06 2.12 0.16 0.16 0.26 0.51 24 C(C18) 0.81 2.08 2.17 0.18 0.18 0.27 0.52 25 C(C19) 0.78 2.07 2.14 0.17 0.17 0.27 0.52 26 C(C20) 0.79 2.07 2.14 0.17 0.17 0.27 0.52 27 C(C21) 0.82 2.09 2.18 0.18 0.18 0.27 0.52 28 C(C22) 0.78 2.07 2.14 0.17 0.17 0.27 0.52 29 C(C23) 0.76 2.06 2.12 0.17 0.17 0.27 0.52 30 C(C24) 0.81 2.08 2.17 0.18 0.18 0.28 0.53 31 V(C1,H1) 67.02 1.98 1.97 0.35 0.35 0.72 0.85 32 V(C1,H2) 58.36 1.98 1.95 0.35 0.35 0.73 0.86 33 V(C2,H3) 66.26 2.04 2.08 0.36 0.36 0.69 0.83 34 V(C2,H4) 62.55 2.03 2.07 0.36 0.36 0.69 0.83 35 V(C3,H5) 77.67 2.03 2.06 0.35 0.35 0.66 0.81 36 V(C3,H6) 74.64 2.02 2.04 0.34 0.34 0.67 0.82 37 V(C4,H7) 83.92 2.00 2.00 0.33 0.33 0.65 0.81 38 V(C4,H8) 79.81 2.01 2.03 0.34 0.34 0.66 0.81 39 V(C4,H9) 72.06 2.01 2.02 0.34 0.34 0.67 0.82 40 V(C5,H10) 68.24 1.98 1.96 0.35 0.35 0.72 0.85 41 V(C5,H11) 67.27 1.98 1.95 0.35 0.35 0.72 0.85 42 V(C6,H12) 62.21 2.02 2.03 0.35 0.35 0.69 0.83 43 V(C6,H13) 60.77 2.02 2.05 0.36 0.36 0.70 0.83 44 V(C7,H14) 73.66 2.02 2.05 0.35 0.35 0.67 0.82 45 V(C7,H15) 73.89 2.02 2.05 0.35 0.35 0.67 0.82 46 V(C8,H16) 84.13 2.01 2.02 0.33 0.33 0.65 0.81 47 V(C8,H17) 80.35 2.00 2.00 0.33 0.33 0.66 0.81 48 V(C8,H18) 80.28 2.00 2.00 0.33 0.33 0.66 0.81 49 V(C9,H19) 66.93 1.96 1.91 0.33 0.33 0.71 0.84 50 V(C9,H20) 64.14 1.99 1.98 0.36 0.36 0.73 0.86 51 V(C10,H21) 63.55 2.03 2.07 0.36 0.36 0.69 0.83 52 V(C10,H22) 60.27 2.02 2.04 0.36 0.36 0.69 0.83 53 V(C11,H23) 73.65 2.02 2.04 0.34 0.34 0.67 0.82 54 V(C11,H24) 73.86 2.02 2.04 0.34 0.34 0.67 0.82 55 V(C12,H25) 80.55 2.01 2.03 0.34 0.34 0.67 0.82 56 V(C12,H26) 80.08 2.00 2.00 0.33 0.33 0.66 0.81 57 V(C12,H27) 83.87 1.99 1.98 0.32 0.32 0.65 0.81 58 V(C13,H28) 68.23 1.98 1.96 0.35 0.35 0.72 0.85 59 V(C13,H29) 67.27 1.98 1.95 0.35 0.35 0.72 0.85 60 V(C14,H30) 66.93 1.95 1.91 0.33 0.33 0.71 0.84 61 V(C14,H31) 64.16 1.99 1.99 0.36 0.36 0.73 0.86 62 V(C15,H32) 67.03 1.98 1.97 0.35 0.35 0.72 0.85 63 V(C15,H33) 58.36 1.98 1.95 0.35 0.35 0.73 0.86 64 V(C16,H34) 62.21 2.02 2.03 0.35 0.35 0.69 0.83 65 V(C16,H35) 60.75 2.02 2.05 0.36 0.36 0.70 0.83 66 V(C17,H36) 66.25 2.04 2.08 0.36 0.36 0.69 0.83 67 V(C17,H37) 62.56 2.04 2.07 0.37 0.37 0.69 0.83 68 V(C18,H38) 63.54 2.03 2.07 0.36 0.36 0.69 0.83 69 V(C18,H39) 60.28 2.02 2.04 0.36 0.36 0.69 0.83 70 V(C19,H40) 73.66 2.03 2.05 0.35 0.35 0.67 0.82 71 V(C19,H41) 73.88 2.02 2.04 0.35 0.35 0.67 0.82 72 V(C20,H42) 77.67 2.03 2.06 0.35 0.35 0.66 0.81 73 V(C20,H43) 74.63 2.02 2.04 0.34 0.34 0.67 0.82 74 V(C21,H44) 73.66 2.02 2.04 0.34 0.34 0.67 0.82 75 V(C21,H45) 73.86 2.02 2.04 0.34 0.34 0.67 0.82 76 V(C22,H46) 84.13 2.01 2.02 0.33 0.33 0.65 0.81 77 V(C22,H47) 80.34 2.00 2.00 0.33 0.33 0.66 0.81 78 V(C22,H48) 80.28 2.00 2.00 0.33 0.33 0.66 0.81 79 V(C23,H49) 83.91 2.00 2.00 0.33 0.33 0.65 0.81 80 V(C23,H50) 79.82 2.01 2.03 0.34 0.34 0.66 0.81 81 V(C23,H51) 72.06 2.01 2.02 0.34 0.34 0.67 0.82 82 V(C24,H52) 80.54 2.01 2.02 0.34 0.34 0.66 0.81 83 V(C24,H53) 80.08 2.00 2.01 0.33 0.33 0.66 0.81 84 V(C24,H54) 83.87 1.99 1.98 0.32 0.32 0.65 0.81 85 V(C1) 58.81 2.08 2.16 0.54 0.54 0.99 1.00 86 V(C5) 58.31 2.08 2.17 0.54 0.54 1.00 1.00 87 V(C9) 59.13 2.08 2.16 0.54 0.54 0.99 1.00 88 V(C14) 59.11 2.08 2.16 0.54 0.54 0.99 1.00 89 V(C13) 58.31 2.08 2.17 0.54 0.54 1.00 1.00 90 V(C7,C8) 18.05 1.86 1.73 0.43 0.43 1.00 1.00 91 V(C15) 58.80 2.08 2.16 0.54 0.54 0.99 1.00 92 V(C11,C12) 17.90 1.85 1.70 0.42 0.42 0.99 0.99 93 V(C1,C2) 17.26 1.80 1.61 0.41 0.41 1.00 1.00 94 V(C2,C3) 18.01 1.87 1.74 0.44 0.44 1.00 1.00 95 V(C3,C4) 18.01 1.86 1.73 0.43 0.43 1.00 1.00 96 V(C5,C16) 17.16 1.80 1.61 0.41 0.41 1.00 1.00 97 V(C6,C7) 17.94 1.88 1.76 0.44 0.44 1.00 1.00 98 V(C6,C13) 17.16 1.80 1.61 0.41 0.41 1.00 1.00 99 V(C9,C10) 17.11 1.80 1.62 0.41 0.41 1.00 1.00 100 V(C10,C11) 17.92 1.86 1.74 0.44 0.44 1.00 1.00 101 V(C14,C18) 17.10 1.80 1.62 0.41 0.41 1.00 1.00 102 V(C15,C17) 17.26 1.80 1.61 0.41 0.41 1.00 1.00 103 V(C16,C19) 17.95 1.88 1.76 0.44 0.44 1.00 1.00 104 V(C17,C20) 18.03 1.87 1.74 0.44 0.44 1.00 1.00 105 V(C18,C21) 17.91 1.86 1.74 0.44 0.44 1.00 1.00 106 V(C19,C22) 18.06 1.86 1.73 0.43 0.43 1.00 1.00 107 V(C20,C23) 18.00 1.86 1.73 0.43 0.43 1.00 1.00 108 V(C21,C24) 17.90 1.85 1.70 0.42 0.42 0.99 0.99