Gaussian 16 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 17 17 23 24 340 (5D, 7F) def2TZVPP 45 C1[X(C6H11)] UwB97XD def2TZVPP SP #uwb97xd/def2TZVPP Pop=NBORead 72.0642 0 2 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2437,-1.184,.0236;-.3558,.1407,-.4678;-.2434,-1.5725,.9333;.1937,-1.9647,-.7471;.0806,1.2822,.3921;-.0353,1.154,1.4794;-.2497,2.2669,.049;-.7032,.2994,-1.4885;1.2769,.7468,-.2801;1.6704,-.6287,.2129;2.0654,-.6611,1.2443;2.4026,-1.1161,-.445;1.8204,1.3164,-1.0366;-2.4517,-.1938,.0595;-2.9643,.698,-.3118;-2.6867,-1.1239,-.467;-2.3842,-.2752,1.1483; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940767.1.pod_smp.q/Gau-45669.inp" -scrdir="/work/2940767.1.pod_smp.q/" nproc=8 mem=16GB # uwb97xd/def2TZVPP Pop=NBORead 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,116=2/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 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0.5072 0.7917 0.1233 -0.5983 -0.0112 0.0026 0.0086 -5.959 1.379 4.58 -2.126 0.492 1.634 -1.988 0.46 1.528 8 H 1 -0.4628 -0.4094 0.7863 -0.5703 0.8166 0.0895 0.6787 0.407 0.6114 -0.2436 -0.2418 0.4854 -32.687 -32.445 65.132 -11.664 -11.577 23.241 -10.903 -10.823 21.726 9 C 13 0.6705 0.6809 0.2946 -0.6077 0.2764 0.7445 -0.4255 0.6782 -0.5991 -0.007 4.0E-4 0.0066 -0.936 0.055 0.881 -0.334 0.02 0.314 -0.312 0.018 0.294 10 C 13 -0.2256 0.5479 0.8055 0.8596 0.5011 -0.1002 -0.4586 0.6698 -0.584 -0.0043 -0.0016 0.0059 -2.272 -0.872 3.144 -0.811 -0.311 1.122 -0.758 -0.291 1.049 11 H 1 -0.2713 -0.1596 0.9492 0.7904 0.5258 0.3143 -0.5492 0.8355 -0.0165 -0.0049 -0.0025 0.0074 -2.591 -1.352 3.943 -0.925 -0.482 1.407 -0.864 -0.451 1.315 12 H 1 -0.5996 0.7808 0.1758 0.629 0.324 0.7067 -0.4948 -0.5343 0.6854 -0.0314 5.0E-4 0.0309 -16.754 0.258 16.496 -5.978 0.092 5.886 -5.588 0.086 5.503 13 H 1 0.1461 0.5093 0.8481 -0.2913 0.8414 -0.4551 0.9454 0.1806 -0.2713 -0.4279 -0.4261 0.854 -57.422 -57.182 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-N1036 HUILINGS 23-Apr-2024 0 Title Card Required 0 2 Version=ES64L-G16RevA.03 State=2-A HF=-235.1080132 S2=0.784381 S2-1=0. S2A=0.750237 RMSD=3.486e-09 Dipole=0.2096029,0.054429,-0.1643125 Quadrupole=-2.1239646,0.9733362,1.1506285,-0.7256652,-0.0595197,-0.1877588 PG=C01 [X(C6H11)] 0 0.243689 -1.183951 0.023637 0 -0.355799 0.140686 -0.467759 0 -0.243412 -1.5725 0.93334 0 0.193678 -1.964748 -0.747107 0 0.080635 1.282182 0.392116 0 -0.035307 1.154042 1.479425 0 -0.249715 2.266897 0.048987 0 -0.703194 0.299451 -1.488511 0 1.276849 0.746748 -0.280105 0 1.670417 -0.628737 0.21287 0 2.065408 -0.661135 1.244252 0 2.402635 -1.116066 -0.444995 0 1.820378 1.316409 -1.036606 0 -2.451665 -0.193814 0.059521 0 -2.964261 0.698054 -0.311815 0 -2.686735 -1.123903 -0.466965 0 -2.384226 -0.275185 1.148319