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5.60040 5.60266 5.64433 5.65037 5.67453 5.69660 5.73409 5.76413 5.78134 5.78363 5.82666 5.87015 5.88909 5.98696 6.03076 23.01884 23.31664 23.50609 23.54235 23.55311 23.70302 23.77496 2-A. 0.9466 -0.0 -0.3224 0.0 1.0 0.0 0.3224 -0.0 0.9466 -0.1988 0.0932 0.1056 -26.672 12.502 14.17 -9.517 4.461 5.056 -8.897 4.17 4.726 1 C 13 0.093 -0.44 0.8932 0.8824 0.4519 0.1308 -0.4612 0.776 0.4303 -0.0275 -0.0058 0.0333 -3.69 -0.781 4.472 -1.317 -0.279 1.596 -1.231 -0.261 1.492 2 C 13 0.9416 -0.326 -0.084 -0.144 -0.6156 0.7747 0.3043 0.7174 0.6267 -0.0065 -0.0021 0.0086 -0.878 -0.282 1.16 -0.313 -0.101 0.414 -0.293 -0.094 0.387 3 C 13 -0.2138 1.0E-4 0.9769 0.0 1.0 -0.0 0.9769 -0.0 0.2138 -0.2835 -0.2814 0.5649 -38.043 -37.756 75.799 -13.575 -13.472 27.047 -12.69 -12.594 25.284 4 C 13 0.9417 0.3259 -0.084 -0.144 0.6157 0.7747 -0.3042 0.7174 -0.6267 -0.0065 -0.0021 0.0086 -0.878 -0.282 1.16 -0.313 -0.101 0.414 -0.293 -0.094 0.387 5 C 13 0.093 0.4401 0.8931 0.8824 -0.452 0.1308 0.4612 0.7759 -0.4303 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0.1967 -0.1943 0.2758 -0.6329 0.7234 -0.0045 -0.0023 0.0068 -2.396 -1.252 3.648 -0.855 -0.447 1.302 -0.799 -0.418 1.217 13 H 1 -0.0681 0.1769 0.9819 0.971 0.2378 0.0245 -0.2292 0.9551 -0.188 -0.0054 -0.0026 0.008 -2.871 -1.4 4.271 -1.024 -0.5 1.524 -0.958 -0.467 1.425 14 H 1 0.0864 -0.0617 0.9944 0.9827 0.1693 -0.0748 -0.1637 0.9836 0.0752 -0.0059 2.0E-4 0.0056 -3.139 0.129 3.011 -1.12 0.046 1.074 -1.047 0.043 1.004 15 H 1 0.1551 0.87 0.4681 0.9183 0.0478 -0.393 0.3643 -0.4908 0.7915 -0.0067 6.0E-4 0.006 -3.548 0.336 3.212 -1.266 0.12 1.146 -1.184 0.112 1.071 16 H 1 0.2005 -1.0E-4 0.9797 0.0 1.0 1.0E-4 0.9797 -0.0 -0.2005 -0.3789 -0.3757 0.7545 -50.839 -50.413 101.252 -18.141 -17.989 36.129 -16.958 -16.816 33.774 17 C 13 0.1545 -0.5056 0.8488 0.895 -0.2923 -0.337 0.4185 0.8117 0.4073 -0.0478 -0.0042 0.052 -25.493 -2.23 27.723 -9.096 -0.796 9.892 -8.503 -0.744 9.247 18 H 1 0.0 1.0 1.0E-4 0.9967 -0.0 0.0811 -0.0811 -1.0E-4 0.9967 -0.0483 -0.0024 0.0507 -25.773 -1.257 27.03 -9.197 -0.448 9.645 -8.597 -0.419 9.016 19 H 1 -0.4632 -0.0000 0.2609 0.5317 -49.4513 -45.5155 -44.8834 0.0001 0.2427 -0.0000 -2.8345 1.1013 1.7333 0.0001 0.2427 -0.0000 -11.0693 -0.0002 -0.0201 0.4147 0.0001 1.4789 -0.5427 0.0001 3.7013 -0.0000 -700.8223 -383.2452 -130.0308 0.0010 4.3547 0.0002 -0.0001 -1.6821 0.0001 -168.7916 -124.6171 -87.4194 0.0001 0.5567 0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N1830 HUILINGS 23-Apr-2024 0 Title Card Required 0 2 Version=ES64L-G16RevA.03 State=2-A HF=-274.414793 S2=0.787286 S2-1=0. S2A=0.750262 RMSD=7.369e-09 Dipole=0.182245,0.000001,0.1026628 Quadrupole=-2.1074157,0.8187555,1.2886602,0.000066,-0.1804109,0.0000051 PG=C01[X(C7H13)] 0 -0.496796 -0.000007 0.425217 0 -0.212225 1.318631 -0.320872 0 1.320173 1.301474 -0.178145 0 1.334715 0.000004 0.607772 0 1.320149 -1.3015 -0.178107 0 -0.212246 -1.318614 -0.320911 0 -0.839914 -0.000018 1.463519 0 -0.583998 1.296956 -1.358008 0 -0.686855 2.174939 0.17954 0 1.710702 2.151941 0.398609 0 1.877886 1.25842 -1.128841 0 1.79469 0.00001 1.603834 0 1.877901 -1.258507 -1.128783 0 1.710629 -2.15195 0.398703 0 -0.686912 -2.174936 0.179442 0 -0.58399 -1.296882 -1.358056 0 -2.568057 0.00001 0.07648 0 -2.930336 -0.919067 0.548846 0 -2.643791 -0.000052 -1.01614 0 -2.930289 0.919159 0.548741