Entering Link 1 = C:\G09W\l1.exe PID= 3792. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %chk=C:\Documents and Settings\lo07\Desktop\mini project\lo_ethane_pop.chk ------------------------------------------------- # b3lyp/6-31g(d) pop=(nbo,full) geom=connectivity ------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------- ethane pop ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.76529 H 0.51017 0.88439 1.16453 H 0.51082 -0.88401 1.16453 H -1.02099 -0.00038 1.16453 C 0. 0. -0.76529 H 1.02099 -0.00038 -1.16453 H -0.51082 -0.88401 -1.16453 H -0.51017 0.88439 -1.16453 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765285 2 1 0 0.510168 0.884392 1.164530 3 1 0 0.510822 -0.884014 1.164530 4 1 0 -1.020989 -0.000378 1.164530 5 6 0 0.000000 0.000000 -0.765285 6 1 0 1.020989 -0.000378 -1.164530 7 1 0 -0.510822 -0.884014 -1.164530 8 1 0 -0.510168 0.884392 -1.164530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096274 0.000000 3 H 1.096274 1.768406 0.000000 4 H 1.096273 1.768406 1.768405 0.000000 5 C 1.530570 2.183256 2.183256 2.183256 0.000000 6 H 2.183256 2.543281 2.542755 3.097450 1.096273 7 H 2.183256 3.097451 2.543281 2.542755 1.096274 8 H 2.183256 2.542756 3.097451 2.543281 1.096274 6 7 8 6 H 0.000000 7 H 1.768405 0.000000 8 H 1.768406 1.768406 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765285 2 1 0 0.510168 0.884392 1.164530 3 1 0 0.510822 -0.884014 1.164530 4 1 0 -1.020990 -0.000378 1.164530 5 6 0 0.000000 0.000000 -0.765285 6 1 0 1.020990 -0.000378 -1.164530 7 1 0 -0.510822 -0.884014 -1.164530 8 1 0 -0.510168 0.884392 -1.164530 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1747876 19.8905064 19.8905064 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1061578152 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1353115. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8304174253 A.U. after 9 cycles Convg = 0.8838D-08 -V/T = 2.0108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17241 -10.17220 -0.74738 -0.61195 -0.43005 Alpha occ. eigenvalues -- -0.43005 -0.36287 -0.34005 -0.34005 Alpha virt. eigenvalues -- 0.10477 0.15599 0.16364 0.16364 0.19021 Alpha virt. eigenvalues -- 0.19021 0.24254 0.51316 0.54375 0.54375 Alpha virt. eigenvalues -- 0.63687 0.63687 0.66848 0.88292 0.88292 Alpha virt. eigenvalues -- 0.90645 0.91954 0.91954 0.97916 1.06590 Alpha virt. eigenvalues -- 1.43932 1.52627 1.52627 1.93228 1.98077 Alpha virt. eigenvalues -- 1.98077 2.27041 2.27041 2.33311 2.33311 Alpha virt. eigenvalues -- 2.58716 4.14484 4.36587 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A2)--O (A1)--O (A2)--O (E)--O Eigenvalues -- -10.17241 -10.17220 -0.74738 -0.61195 -0.43005 1 1 C 1S 0.70202 0.70218 -0.14858 -0.12949 0.00000 2 2S 0.03504 0.03539 0.28296 0.25603 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31930 5 2PZ 0.00012 -0.00013 -0.05468 0.13159 0.00000 6 3S -0.00882 -0.01484 0.24105 0.25905 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.14419 9 3PZ -0.00091 0.00202 -0.00721 0.04760 0.00000 10 4XX -0.00651 -0.00635 -0.00156 0.00571 -0.00001 11 4YY -0.00651 -0.00635 -0.00156 0.00571 0.00001 12 4ZZ -0.00682 -0.00620 0.00476 -0.01513 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.01273 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00321 16 2 H 1S -0.00016 0.00007 0.08549 0.11774 0.15377 17 2S 0.00195 0.00189 0.01853 0.04419 0.11813 18 3 H 1S -0.00016 0.00007 0.08549 0.11774 -0.15370 19 2S 0.00195 0.00189 0.01853 0.04419 -0.11807 20 4 H 1S -0.00016 0.00007 0.08549 0.11774 -0.00007 21 2S 0.00195 0.00189 0.01853 0.04419 -0.00006 22 5 C 1S 0.70202 -0.70218 -0.14858 0.12949 0.00000 23 2S 0.03504 -0.03539 0.28296 -0.25603 0.00000 24 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 25 2PY 0.00000 0.00000 0.00000 0.00000 0.31930 26 2PZ -0.00012 -0.00013 0.05468 0.13159 0.00000 27 3S -0.00882 0.01484 0.24105 -0.25905 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.14419 30 3PZ 0.00091 0.00202 0.00721 0.04760 0.00000 31 4XX -0.00651 0.00635 -0.00156 -0.00571 -0.00001 32 4YY -0.00651 0.00635 -0.00156 -0.00571 0.00001 33 4ZZ -0.00682 0.00620 0.00476 0.01513 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 -0.01273 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00321 37 6 H 1S -0.00016 -0.00007 0.08549 -0.11774 -0.00007 38 2S 0.00195 -0.00189 0.01853 -0.04419 -0.00006 39 7 H 1S -0.00016 -0.00007 0.08549 -0.11774 -0.15370 40 2S 0.00195 -0.00189 0.01853 -0.04419 -0.11807 41 8 H 1S -0.00016 -0.00007 0.08549 -0.11774 0.15377 42 2S 0.00195 -0.00189 0.01853 -0.04419 0.11813 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.43005 -0.36287 -0.34005 -0.34005 0.10477 1 1 C 1S 0.00000 0.01831 0.00000 0.00000 -0.09860 2 2S 0.00000 -0.04376 0.00000 0.00000 0.12389 3 2PX 0.31930 0.00000 0.00001 0.31452 0.00000 4 2PY -0.00001 0.00000 0.31452 -0.00001 0.00000 5 2PZ 0.00000 0.41190 0.00000 0.00000 0.12681 6 3S 0.00000 -0.04914 0.00000 0.00000 1.59080 7 3PX 0.14419 0.00000 0.00001 0.15225 0.00000 8 3PY 0.00000 0.00000 0.15225 -0.00001 0.00000 9 3PZ 0.00000 0.19293 0.00000 0.00000 0.49421 10 4XX -0.01102 0.01062 -0.00001 -0.01456 -0.01198 11 4YY 0.01102 0.01062 0.00001 0.01456 -0.01198 12 4ZZ 0.00000 -0.01183 0.00000 0.00000 0.00178 13 4XY -0.00002 0.00000 0.01682 -0.00002 0.00000 14 4XZ 0.00321 0.00000 0.00000 0.02163 0.00000 15 4YZ 0.00000 0.00000 0.02163 0.00000 0.00000 16 2 H 1S 0.08870 0.08177 0.18679 0.10775 -0.01330 17 2S 0.06813 0.07953 0.18346 0.10583 -0.78284 18 3 H 1S 0.08882 0.08177 -0.18671 0.10789 -0.01330 19 2S 0.06824 0.07953 -0.18338 0.10596 -0.78284 20 4 H 1S -0.17751 0.08177 -0.00008 -0.21564 -0.01330 21 2S -0.13637 0.07953 -0.00007 -0.21179 -0.78284 22 5 C 1S 0.00000 0.01831 0.00000 0.00000 -0.09860 23 2S 0.00000 -0.04376 0.00000 0.00000 0.12389 24 2PX 0.31930 0.00000 0.00001 -0.31452 0.00000 25 2PY 0.00001 0.00000 -0.31452 -0.00001 0.00000 26 2PZ 0.00000 -0.41190 0.00000 0.00000 -0.12681 27 3S 0.00000 -0.04914 0.00000 0.00000 1.59080 28 3PX 0.14419 0.00000 0.00001 -0.15225 0.00000 29 3PY 0.00000 0.00000 -0.15225 -0.00001 0.00000 30 3PZ 0.00000 -0.19293 0.00000 0.00000 -0.49421 31 4XX 0.01102 0.01062 0.00001 -0.01456 -0.01198 32 4YY -0.01102 0.01062 -0.00001 0.01456 -0.01198 33 4ZZ 0.00000 -0.01183 0.00000 0.00000 0.00178 34 4XY -0.00002 0.00000 0.01682 0.00002 0.00000 35 4XZ -0.00321 0.00000 0.00000 0.02163 0.00000 36 4YZ 0.00000 0.00000 0.02163 0.00000 0.00000 37 6 H 1S 0.17751 0.08177 0.00008 -0.21564 -0.01330 38 2S 0.13637 0.07953 0.00007 -0.21179 -0.78284 39 7 H 1S -0.08882 0.08177 0.18671 0.10789 -0.01330 40 2S -0.06824 0.07953 0.18338 0.10596 -0.78284 41 8 H 1S -0.08870 0.08177 -0.18679 0.10775 -0.01330 42 2S -0.06813 0.07953 -0.18346 0.10583 -0.78284 11 12 13 14 15 (A2)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.15599 0.16364 0.16364 0.19021 0.19021 1 1 C 1S -0.13172 0.00000 0.00000 0.00000 0.00000 2 2S 0.12363 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.29449 -0.00039 0.27584 0.00051 4 2PY 0.00000 -0.00039 -0.29449 -0.00051 0.27584 5 2PZ 0.03315 0.00000 0.00000 0.00000 0.00000 6 3S 2.30607 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.76647 -0.00195 1.26476 0.00120 8 3PY 0.00000 -0.00195 -0.76647 -0.00120 1.26476 9 3PZ -0.24692 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00695 0.00511 -0.00003 0.01356 0.00001 11 4YY -0.00695 -0.00511 0.00003 -0.01356 -0.00001 12 4ZZ -0.01747 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00004 0.00590 0.00001 -0.01566 14 4XZ 0.00000 -0.02000 -0.00002 0.01169 -0.00004 15 4YZ 0.00000 -0.00002 0.02000 0.00004 0.01169 16 2 H 1S -0.01738 -0.04721 0.08200 -0.02647 -0.04616 17 2S -0.79231 -0.59328 1.03242 -0.66806 -1.16200 18 3 H 1S -0.01738 -0.04742 -0.08188 -0.02674 0.04600 19 2S -0.79231 -0.59746 -1.03001 -0.67230 1.15956 20 4 H 1S -0.01738 0.09462 -0.00012 0.05321 0.00016 21 2S -0.79231 1.19074 -0.00241 1.34035 0.00245 22 5 C 1S 0.13172 0.00000 0.00000 0.00000 0.00000 23 2S -0.12363 0.00000 0.00000 0.00000 0.00000 24 2PX 0.00000 0.29449 0.00039 -0.27584 0.00051 25 2PY 0.00000 0.00039 -0.29449 -0.00051 -0.27584 26 2PZ 0.03315 0.00000 0.00000 0.00000 0.00000 27 3S -2.30607 0.00000 0.00000 0.00000 0.00000 28 3PX 0.00000 0.76647 0.00195 -1.26476 0.00120 29 3PY 0.00000 0.00195 -0.76647 -0.00120 -1.26476 30 3PZ -0.24692 0.00000 0.00000 0.00000 0.00000 31 4XX 0.00695 -0.00511 -0.00003 0.01356 -0.00001 32 4YY 0.00695 0.00511 0.00003 -0.01356 0.00001 33 4ZZ 0.01747 0.00000 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00004 -0.00590 -0.00001 -0.01566 35 4XZ 0.00000 0.02000 -0.00002 0.01169 0.00004 36 4YZ 0.00000 -0.00002 -0.02000 -0.00004 0.01169 37 6 H 1S 0.01738 -0.09462 -0.00012 0.05321 -0.00016 38 2S 0.79231 -1.19074 -0.00241 1.34035 -0.00245 39 7 H 1S 0.01738 0.04742 -0.08188 -0.02674 -0.04600 40 2S 0.79231 0.59746 -1.03001 -0.67230 -1.15956 41 8 H 1S 0.01738 0.04721 0.08200 -0.02647 0.04616 42 2S 0.79231 0.59328 1.03242 -0.66806 1.16200 16 17 18 19 20 (A2)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.24254 0.51316 0.54375 0.54375 0.63687 1 1 C 1S 0.04736 0.01043 0.00000 0.00000 0.00000 2 2S -0.04039 0.04700 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.44173 -0.00019 -0.68107 4 2PY 0.00000 0.00000 0.00019 -0.44173 -0.00005 5 2PZ 0.35800 -0.61143 0.00000 0.00000 0.00000 6 3S -0.91296 0.36360 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.75299 0.00025 1.79006 8 3PY 0.00000 0.00000 -0.00025 0.75299 -0.00009 9 3PZ 1.71950 0.93184 0.00000 0.00000 0.00000 10 4XX -0.01191 -0.03490 0.05699 0.00008 0.06918 11 4YY -0.01191 -0.03490 -0.05699 -0.00008 -0.06918 12 4ZZ 0.02971 0.10793 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00009 -0.06580 0.00010 14 4XZ 0.00000 0.00000 -0.06200 0.00000 -0.00142 15 4YZ 0.00000 0.00000 0.00000 -0.06200 0.00005 16 2 H 1S -0.05475 -0.11638 -0.20954 -0.36325 -0.10774 17 2S -0.41805 -0.03228 -0.01725 -0.02990 -0.26474 18 3 H 1S -0.05475 -0.11638 -0.20981 0.36309 -0.10823 19 2S -0.41805 -0.03228 -0.01727 0.02988 -0.26500 20 4 H 1S -0.05475 -0.11638 0.41935 0.00016 0.21597 21 2S -0.41805 -0.03228 0.03451 0.00001 0.52974 22 5 C 1S -0.04736 0.01043 0.00000 0.00000 0.00000 23 2S 0.04039 0.04700 0.00000 0.00000 0.00000 24 2PX 0.00000 0.00000 -0.44173 0.00019 0.68107 25 2PY 0.00000 0.00000 -0.00019 -0.44173 -0.00005 26 2PZ 0.35800 0.61143 0.00000 0.00000 0.00000 27 3S 0.91296 0.36360 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.75299 -0.00025 -1.79006 29 3PY 0.00000 0.00000 0.00025 0.75299 -0.00009 30 3PZ 1.71950 -0.93184 0.00000 0.00000 0.00000 31 4XX 0.01191 -0.03490 -0.05699 0.00008 0.06918 32 4YY 0.01191 -0.03490 0.05699 -0.00008 -0.06918 33 4ZZ -0.02971 0.10793 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00009 0.06580 -0.00010 35 4XZ 0.00000 0.00000 0.06200 0.00000 -0.00142 36 4YZ 0.00000 0.00000 0.00000 0.06200 -0.00005 37 6 H 1S 0.05475 -0.11638 -0.41935 0.00016 0.21597 38 2S 0.41805 -0.03228 -0.03451 0.00001 0.52974 39 7 H 1S 0.05475 -0.11638 0.20981 0.36309 -0.10823 40 2S 0.41805 -0.03228 0.01727 0.02988 -0.26500 41 8 H 1S 0.05475 -0.11638 0.20954 -0.36325 -0.10774 42 2S 0.41805 -0.03228 0.01725 -0.02990 -0.26474 21 22 23 24 25 (E)--V (A2)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.63687 0.66848 0.88292 0.88292 0.90645 1 1 C 1S 0.00000 -0.04830 0.00000 0.00000 0.05437 2 2S 0.00000 0.31395 0.00000 0.00000 -0.35215 3 2PX 0.00005 0.00000 -0.67543 -0.00006 0.00000 4 2PY -0.68107 0.00000 -0.00006 0.67543 0.00000 5 2PZ 0.00000 -0.78203 0.00000 0.00000 -0.36633 6 3S 0.00000 -0.87219 0.00000 0.00000 0.53539 7 3PX 0.00009 0.00000 1.07796 0.00055 0.00000 8 3PY 1.79006 0.00000 0.00055 -1.07796 0.00000 9 3PZ 0.00000 1.74483 0.00000 0.00000 0.21188 10 4XX 0.00008 0.03193 -0.07395 0.00012 0.03336 11 4YY -0.00008 0.03193 0.07395 -0.00012 0.03336 12 4ZZ 0.00000 -0.08101 0.00000 0.00000 -0.09008 13 4XY -0.07988 0.00000 -0.00014 -0.08539 0.00000 14 4XZ -0.00005 0.00000 0.12373 -0.00001 0.00000 15 4YZ -0.00142 0.00000 -0.00001 -0.12373 0.00000 16 2 H 1S -0.18718 -0.13021 0.25138 -0.43613 0.50697 17 2S -0.45885 -0.27009 -0.64366 1.11544 -0.39512 18 3 H 1S 0.18690 -0.13021 0.25201 0.43576 0.50697 19 2S 0.45870 -0.27009 -0.64417 -1.11515 -0.39512 20 4 H 1S 0.00028 -0.13021 -0.50339 0.00037 0.50697 21 2S 0.00015 -0.27009 1.28783 -0.00029 -0.39512 22 5 C 1S 0.00000 0.04830 0.00000 0.00000 0.05437 23 2S 0.00000 -0.31395 0.00000 0.00000 -0.35215 24 2PX 0.00005 0.00000 -0.67543 0.00006 0.00000 25 2PY 0.68107 0.00000 0.00006 0.67543 0.00000 26 2PZ 0.00000 -0.78203 0.00000 0.00000 0.36633 27 3S 0.00000 0.87219 0.00000 0.00000 0.53539 28 3PX 0.00009 0.00000 1.07796 -0.00055 0.00000 29 3PY -1.79006 0.00000 -0.00055 -1.07796 0.00000 30 3PZ 0.00000 1.74483 0.00000 0.00000 -0.21188 31 4XX -0.00008 -0.03193 0.07395 0.00012 0.03336 32 4YY 0.00008 -0.03193 -0.07395 -0.00012 0.03336 33 4ZZ 0.00000 0.08101 0.00000 0.00000 -0.09008 34 4XY 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4ZZ 0.00245 -0.00037 0.00245 -0.00037 0.00245 34 4XY 0.00237 0.00316 -0.00237 -0.00316 0.00000 35 4XZ 0.00409 0.00414 0.00410 0.00415 -0.00819 36 4YZ 0.00710 0.00718 -0.00709 -0.00718 0.00000 37 6 H 1S -0.01471 -0.01567 -0.01474 -0.01572 0.03024 38 2S -0.01567 -0.01680 -0.01572 -0.01686 0.04869 39 7 H 1S 0.03024 0.04869 -0.01471 -0.01567 -0.01474 40 2S 0.04869 0.06195 -0.01567 -0.01680 -0.01572 41 8 H 1S -0.01474 -0.01572 0.03024 0.04869 -0.01471 42 2S -0.01572 -0.01686 0.04869 0.06195 -0.01567 21 22 23 24 25 21 2S 0.14416 22 5 C 1S 0.00894 2.05013 23 2S -0.01910 -0.05309 0.30002 24 2PX 0.04615 0.00000 0.00000 0.40175 25 2PY 0.00001 0.00000 0.00000 0.00000 0.40175 26 2PZ -0.05186 0.00276 -0.00040 0.00000 0.00000 27 3S -0.02176 -0.17374 0.27170 0.00000 0.00000 28 3PX 0.02517 0.00000 0.00000 0.18785 0.00000 29 3PY 0.00001 0.00000 0.00000 0.00000 0.18785 30 3PZ -0.02620 0.00156 -0.00349 0.00000 0.00000 31 4XX 0.00429 -0.01869 0.00020 0.01620 -0.00002 32 4YY -0.00204 -0.01869 0.00020 -0.01620 0.00002 33 4ZZ -0.00037 -0.01621 -0.00493 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 -0.00002 -0.01871 35 4XZ -0.00829 0.00000 0.00000 -0.01566 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01566 37 6 H 1S 0.04869 -0.05302 0.10151 0.24900 -0.00009 38 2S 0.06195 -0.00865 0.02643 0.22031 -0.00008 39 7 H 1S -0.01572 -0.05302 0.10151 -0.12458 -0.21560 40 2S -0.01686 -0.00865 0.02643 -0.11022 -0.19076 41 8 H 1S -0.01567 -0.05302 0.10151 -0.12442 0.21569 42 2S -0.01680 -0.00865 0.02643 -0.11009 0.19084 26 27 28 29 30 26 2PZ 0.37993 27 3S -0.00134 0.25585 28 3PX 0.00000 0.00000 0.08794 29 3PY 0.00000 0.00000 0.00000 0.08794 30 3PZ 0.17225 -0.00218 0.00000 0.00000 0.07909 31 4XX -0.01042 0.00146 0.00761 -0.00001 -0.00465 32 4YY -0.01042 0.00146 -0.00761 0.00001 -0.00465 33 4ZZ 0.01425 -0.00407 0.00000 0.00000 0.00609 34 4XY 0.00000 0.00000 -0.00001 -0.00879 0.00000 35 4XZ 0.00000 0.00000 -0.00751 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 -0.00751 0.00000 37 6 H 1S -0.08900 0.09418 0.11685 -0.00004 -0.04153 38 2S -0.07512 0.02393 0.10382 -0.00004 -0.03463 39 7 H 1S -0.08900 0.09418 -0.05846 -0.10118 -0.04153 40 2S -0.07512 0.02393 -0.05194 -0.08989 -0.03463 41 8 H 1S -0.08900 0.09418 -0.05839 0.10122 -0.04153 42 2S -0.07512 0.02393 -0.05188 0.08993 -0.03463 31 32 33 34 35 31 4XX 0.00113 32 4YY -0.00021 0.00113 33 4ZZ -0.00027 -0.00027 0.00095 34 4XY 0.00000 0.00000 0.00000 0.00089 35 4XZ -0.00070 0.00070 0.00000 0.00000 0.00096 36 4YZ 0.00000 0.00000 0.00000 0.00081 0.00000 37 6 H 1S 0.01301 -0.00738 -0.00468 -0.00001 -0.01047 38 2S 0.01126 -0.00709 -0.00309 -0.00001 -0.01004 39 7 H 1S -0.00228 0.00791 -0.00468 0.01020 0.00524 40 2S -0.00250 0.00667 -0.00309 0.00918 0.00502 41 8 H 1S -0.00229 0.00792 -0.00468 -0.01019 0.00523 42 2S -0.00251 0.00668 -0.00309 -0.00917 0.00502 36 37 38 39 40 36 4YZ 0.00096 37 6 H 1S 0.00000 0.21173 38 2S 0.00000 0.16634 0.14416 39 7 H 1S 0.00906 -0.02230 -0.04330 0.21173 40 2S 0.00869 -0.04330 -0.04620 0.16634 0.14416 41 8 H 1S -0.00907 -0.02230 -0.04330 -0.02230 -0.04330 42 2S -0.00870 -0.04330 -0.04620 -0.04330 -0.04620 41 42 41 8 H 1S 0.21173 42 2S 0.16634 0.14416 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05013 2 2S -0.01163 0.30002 3 2PX 0.00000 0.00000 0.40175 4 2PY 0.00000 0.00000 0.00000 0.40175 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37993 6 3S -0.03201 0.22069 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10703 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10703 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09814 10 4XX -0.00148 0.00014 0.00000 0.00000 0.00000 11 4YY -0.00148 0.00014 0.00000 0.00000 0.00000 12 4ZZ -0.00128 -0.00350 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00169 0.02738 0.02116 0.06358 0.01184 17 2S -0.00079 0.01251 0.01361 0.04089 0.00727 18 3 H 1S -0.00169 0.02738 0.02121 0.06352 0.01184 19 2S -0.00079 0.01251 0.01364 0.04086 0.00727 20 4 H 1S -0.00169 0.02738 0.08473 0.00000 0.01184 21 2S -0.00079 0.01251 0.05450 0.00000 0.00727 22 5 C 1S 0.00000 -0.00015 0.00000 0.00000 -0.00126 23 2S -0.00015 0.00409 0.00000 0.00000 0.02560 24 2PX 0.00000 0.00000 0.00040 0.00000 0.00000 25 2PY 0.00000 0.00000 0.00000 0.00040 0.00000 26 2PZ -0.00126 0.02560 0.00000 0.00000 0.08003 27 3S 0.00010 0.00240 0.00000 0.00000 0.03032 28 3PX 0.00000 0.00000 -0.00070 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 -0.00070 0.00000 30 3PZ -0.00189 0.02293 0.00000 0.00000 0.03344 31 4XX 0.00000 -0.00024 0.00000 0.00000 -0.00064 32 4YY 0.00000 -0.00024 0.00000 0.00000 -0.00064 33 4ZZ -0.00012 0.00259 0.00000 0.00000 0.00200 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00125 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00125 0.00000 37 6 H 1S 0.00000 -0.00012 -0.00014 0.00000 -0.00033 38 2S 0.00011 -0.00190 -0.00227 0.00000 -0.00482 39 7 H 1S 0.00000 -0.00012 -0.00004 -0.00011 -0.00033 40 2S 0.00011 -0.00190 -0.00057 -0.00170 -0.00482 41 8 H 1S 0.00000 -0.00012 -0.00004 -0.00011 -0.00033 42 2S 0.00011 -0.00190 -0.00057 -0.00170 -0.00482 6 7 8 9 10 6 3S 0.25585 7 3PX 0.00000 0.08794 8 3PY 0.00000 0.00000 0.08794 9 3PZ 0.00000 0.00000 0.00000 0.07909 10 4XX 0.00092 0.00000 0.00000 0.00000 0.00113 11 4YY 0.00092 0.00000 0.00000 0.00000 -0.00007 12 4ZZ -0.00257 0.00000 0.00000 0.00000 -0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03527 0.01398 0.04201 0.00778 -0.00043 17 2S 0.01679 0.01409 0.04234 0.00736 -0.00092 18 3 H 1S 0.03527 0.01402 0.04198 0.00778 -0.00043 19 2S 0.01679 0.01412 0.04230 0.00736 -0.00091 20 4 H 1S 0.03527 0.05599 0.00000 0.00778 0.00529 21 2S 0.01679 0.05643 0.00000 0.00736 0.00472 22 5 C 1S 0.00010 0.00000 0.00000 -0.00189 0.00000 23 2S 0.00240 0.00000 0.00000 0.02293 -0.00024 24 2PX 0.00000 -0.00070 0.00000 0.00000 0.00000 25 2PY 0.00000 0.00000 -0.00070 0.00000 0.00000 26 2PZ 0.03032 0.00000 0.00000 0.03344 -0.00064 27 3S -0.00664 0.00000 0.00000 0.02758 -0.00095 28 3PX 0.00000 -0.00236 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 -0.00236 0.00000 0.00000 30 3PZ 0.02758 0.00000 0.00000 0.01422 -0.00139 31 4XX -0.00095 0.00000 0.00000 -0.00139 0.00001 32 4YY -0.00095 0.00000 0.00000 -0.00139 0.00000 33 4ZZ 0.00329 0.00000 0.00000 0.00130 -0.00001 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00080 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00080 0.00000 0.00000 37 6 H 1S -0.00185 -0.00122 0.00000 -0.00306 0.00001 38 2S -0.00534 -0.00479 0.00000 -0.00942 0.00033 39 7 H 1S -0.00185 -0.00031 -0.00092 -0.00306 0.00000 40 2S -0.00534 -0.00120 -0.00359 -0.00942 -0.00003 41 8 H 1S -0.00185 -0.00031 -0.00092 -0.00306 0.00000 42 2S -0.00534 -0.00120 -0.00359 -0.00942 -0.00003 11 12 13 14 15 11 4YY 0.00113 12 4ZZ -0.00009 0.00095 13 4XY 0.00000 0.00000 0.00089 14 4XZ 0.00000 0.00000 0.00000 0.00096 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00096 16 2 H 1S 0.00264 -0.00075 0.00222 0.00052 0.00155 17 2S 0.00268 -0.00111 0.00048 0.00012 0.00036 18 3 H 1S 0.00264 -0.00075 0.00223 0.00052 0.00155 19 2S 0.00268 -0.00111 0.00048 0.00012 0.00036 20 4 H 1S -0.00085 -0.00075 0.00000 0.00206 0.00000 21 2S -0.00247 -0.00111 0.00000 0.00048 0.00000 22 5 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 23 2S -0.00024 0.00259 0.00000 0.00000 0.00000 24 2PX 0.00000 0.00000 0.00000 0.00125 0.00000 25 2PY 0.00000 0.00000 0.00000 0.00000 0.00125 26 2PZ -0.00064 0.00200 0.00000 0.00000 0.00000 27 3S -0.00095 0.00329 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00080 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00080 30 3PZ -0.00139 0.00130 0.00000 0.00000 0.00000 31 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 32 4YY 0.00001 -0.00001 0.00000 0.00000 0.00000 33 4ZZ -0.00001 -0.00005 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 -0.00018 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 37 6 H 1S 0.00000 0.00003 0.00000 0.00007 0.00000 38 2S -0.00013 -0.00004 0.00000 0.00035 0.00000 39 7 H 1S 0.00000 0.00003 0.00000 0.00002 0.00005 40 2S 0.00020 -0.00004 0.00003 0.00009 0.00026 41 8 H 1S 0.00000 0.00003 0.00000 0.00002 0.00005 42 2S 0.00020 -0.00004 0.00003 0.00009 0.00026 16 17 18 19 20 16 2 H 1S 0.21173 17 2S 0.10950 0.14416 18 3 H 1S -0.00043 -0.00658 0.21173 19 2S -0.00658 -0.01877 0.10950 0.14416 20 4 H 1S -0.00043 -0.00658 -0.00043 -0.00658 0.21173 21 2S -0.00658 -0.01877 -0.00658 -0.01877 0.10950 22 5 C 1S 0.00000 0.00011 0.00000 0.00011 0.00000 23 2S -0.00012 -0.00190 -0.00012 -0.00190 -0.00012 24 2PX -0.00004 -0.00057 -0.00004 -0.00057 -0.00014 25 2PY -0.00011 -0.00170 -0.00011 -0.00170 0.00000 26 2PZ -0.00033 -0.00482 -0.00033 -0.00482 -0.00033 27 3S -0.00185 -0.00534 -0.00185 -0.00534 -0.00185 28 3PX -0.00031 -0.00120 -0.00031 -0.00120 -0.00122 29 3PY -0.00092 -0.00359 -0.00092 -0.00359 0.00000 30 3PZ -0.00306 -0.00942 -0.00306 -0.00942 -0.00306 31 4XX 0.00000 -0.00003 0.00000 -0.00003 0.00001 32 4YY 0.00000 0.00020 0.00000 0.00020 0.00000 33 4ZZ 0.00003 -0.00004 0.00003 -0.00004 0.00003 34 4XY 0.00000 0.00003 0.00000 0.00003 0.00000 35 4XZ 0.00002 0.00009 0.00002 0.00009 0.00007 36 4YZ 0.00005 0.00026 0.00005 0.00026 0.00000 37 6 H 1S -0.00001 -0.00050 -0.00001 -0.00050 0.00000 38 2S -0.00050 -0.00261 -0.00050 -0.00262 0.00036 39 7 H 1S 0.00000 0.00036 -0.00001 -0.00050 -0.00001 40 2S 0.00036 0.00391 -0.00050 -0.00261 -0.00050 41 8 H 1S -0.00001 -0.00050 0.00000 0.00036 -0.00001 42 2S -0.00050 -0.00262 0.00036 0.00391 -0.00050 21 22 23 24 25 21 2S 0.14416 22 5 C 1S 0.00011 2.05013 23 2S -0.00190 -0.01163 0.30002 24 2PX -0.00227 0.00000 0.00000 0.40175 25 2PY 0.00000 0.00000 0.00000 0.00000 0.40175 26 2PZ -0.00482 0.00000 0.00000 0.00000 0.00000 27 3S -0.00534 -0.03201 0.22069 0.00000 0.00000 28 3PX -0.00479 0.00000 0.00000 0.10703 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.10703 30 3PZ -0.00942 0.00000 0.00000 0.00000 0.00000 31 4XX 0.00033 -0.00148 0.00014 0.00000 0.00000 32 4YY -0.00013 -0.00148 0.00014 0.00000 0.00000 33 4ZZ -0.00004 -0.00128 -0.00350 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00035 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S 0.00036 -0.00169 0.02738 0.08473 0.00000 38 2S 0.00391 -0.00079 0.01251 0.05450 0.00000 39 7 H 1S -0.00050 -0.00169 0.02738 0.02121 0.06352 40 2S -0.00262 -0.00079 0.01251 0.01364 0.04086 41 8 H 1S -0.00050 -0.00169 0.02738 0.02116 0.06358 42 2S -0.00261 -0.00079 0.01251 0.01361 0.04089 26 27 28 29 30 26 2PZ 0.37993 27 3S 0.00000 0.25585 28 3PX 0.00000 0.00000 0.08794 29 3PY 0.00000 0.00000 0.00000 0.08794 30 3PZ 0.09814 0.00000 0.00000 0.00000 0.07909 31 4XX 0.00000 0.00092 0.00000 0.00000 0.00000 32 4YY 0.00000 0.00092 0.00000 0.00000 0.00000 33 4ZZ 0.00000 -0.00257 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S 0.01184 0.03527 0.05599 0.00000 0.00778 38 2S 0.00727 0.01679 0.05643 0.00000 0.00736 39 7 H 1S 0.01184 0.03527 0.01402 0.04198 0.00778 40 2S 0.00727 0.01679 0.01412 0.04230 0.00736 41 8 H 1S 0.01184 0.03527 0.01398 0.04201 0.00778 42 2S 0.00727 0.01679 0.01409 0.04234 0.00736 31 32 33 34 35 31 4XX 0.00113 32 4YY -0.00007 0.00113 33 4ZZ -0.00009 -0.00009 0.00095 34 4XY 0.00000 0.00000 0.00000 0.00089 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00096 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S 0.00529 -0.00085 -0.00075 0.00000 0.00206 38 2S 0.00472 -0.00247 -0.00111 0.00000 0.00048 39 7 H 1S -0.00043 0.00264 -0.00075 0.00223 0.00052 40 2S -0.00091 0.00268 -0.00111 0.00048 0.00012 41 8 H 1S -0.00043 0.00264 -0.00075 0.00222 0.00052 42 2S -0.00092 0.00268 -0.00111 0.00048 0.00012 36 37 38 39 40 36 4YZ 0.00096 37 6 H 1S 0.00000 0.21173 38 2S 0.00000 0.10950 0.14416 39 7 H 1S 0.00155 -0.00043 -0.00658 0.21173 40 2S 0.00036 -0.00658 -0.01877 0.10950 0.14416 41 8 H 1S 0.00155 -0.00043 -0.00658 -0.00043 -0.00658 42 2S 0.00036 -0.00658 -0.01877 -0.00658 -0.01877 41 42 41 8 H 1S 0.21173 42 2S 0.10950 0.14416 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.67647 3 2PX 0.71495 4 2PY 0.71495 5 2PZ 0.68880 6 3S 0.63357 7 3PX 0.35232 8 3PY 0.35232 9 3PZ 0.28003 10 4XX 0.00493 11 4YY 0.00493 12 4ZZ -0.00321 13 4XY 0.00639 14 4XZ 0.00725 15 4YZ 0.00725 16 2 H 1S 0.52700 17 2S 0.32874 18 3 H 1S 0.52700 19 2S 0.32874 20 4 H 1S 0.52700 21 2S 0.32874 22 5 C 1S 1.99182 23 2S 0.67647 24 2PX 0.71495 25 2PY 0.71495 26 2PZ 0.68880 27 3S 0.63357 28 3PX 0.35232 29 3PY 0.35232 30 3PZ 0.28003 31 4XX 0.00493 32 4YY 0.00493 33 4ZZ -0.00321 34 4XY 0.00639 35 4XZ 0.00725 36 4YZ 0.00725 37 6 H 1S 0.52700 38 2S 0.32874 39 7 H 1S 0.52700 40 2S 0.32874 41 8 H 1S 0.52700 42 2S 0.32874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012065 0.382746 0.382746 0.382746 0.376125 -0.034548 2 H 0.382746 0.574893 -0.032370 -0.032370 -0.034548 -0.003618 3 H 0.382746 -0.032370 0.574893 -0.032370 -0.034548 -0.003632 4 H 0.382746 -0.032370 -0.032370 0.574893 -0.034548 0.004638 5 C 0.376125 -0.034548 -0.034548 -0.034548 5.012065 0.382746 6 H -0.034548 -0.003618 -0.003632 0.004638 0.382746 0.574893 7 H -0.034548 0.004638 -0.003618 -0.003632 0.382746 -0.032370 8 H -0.034548 -0.003632 0.004638 -0.003618 0.382746 -0.032370 7 8 1 C -0.034548 -0.034548 2 H 0.004638 -0.003632 3 H -0.003618 0.004638 4 H -0.003632 -0.003618 5 C 0.382746 0.382746 6 H -0.032370 -0.032370 7 H 0.574893 -0.032370 8 H -0.032370 0.574893 Mulliken atomic charges: 1 1 C -0.432785 2 H 0.144262 3 H 0.144262 4 H 0.144262 5 C -0.432785 6 H 0.144262 7 H 0.144262 8 H 0.144262 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 5 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 109.6932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7150 YY= -14.7150 ZZ= -15.2301 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1717 YY= 0.1717 ZZ= -0.3434 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0011 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.6655 YYYY= -28.6655 ZZZZ= -92.7366 XXXY= 0.0000 XXXZ= -1.1987 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5552 XXZZ= -19.1617 YYZZ= -19.1617 XXYZ= 0.0000 YYXZ= 1.1987 ZZXY= 0.0000 N-N= 4.210615781515D+01 E-N=-2.680175598079D+02 KE= 7.897406140089D+01 Symmetry A KE= 4.073142462839D+01 Symmetry B KE= 3.824263677249D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.172411 15.880103 2 (A2)--O -10.172199 15.885341 3 (A1)--O -0.747381 1.316603 4 (A2)--O -0.611950 1.286031 5 (E)--O -0.430046 0.907772 6 (E)--O -0.430046 0.907772 7 (A1)--O -0.362868 1.219060 8 (E)--O -0.340051 1.042174 9 (E)--O -0.340051 1.042174 10 (A1)--V 0.104768 0.888662 11 (A2)--V 0.155995 1.163680 12 (E)--V 0.163637 0.902070 13 (E)--V 0.163637 0.902070 14 (E)--V 0.190213 0.850272 15 (E)--V 0.190213 0.850272 16 (A2)--V 0.242537 1.304396 17 (A1)--V 0.513157 1.584682 18 (E)--V 0.543750 1.559781 19 (E)--V 0.543750 1.559781 20 (E)--V 0.636871 1.887088 21 (E)--V 0.636871 1.887088 22 (A2)--V 0.668477 2.722775 23 (E)--V 0.882917 2.565978 24 (E)--V 0.882917 2.565978 25 (A1)--V 0.906453 2.706484 26 (E)--V 0.919542 2.517260 27 (E)--V 0.919542 2.517260 28 (A2)--V 0.979156 2.811427 29 (A1)--V 1.065904 1.906853 30 (A2)--V 1.439322 2.307624 31 (E)--V 1.526270 2.678748 32 (E)--V 1.526270 2.678748 33 (A1)--V 1.932277 3.339845 34 (E)--V 1.980771 3.164426 35 (E)--V 1.980771 3.164426 36 (E)--V 2.270405 3.628560 37 (E)--V 2.270405 3.628560 38 (E)--V 2.333106 3.655940 39 (E)--V 2.333106 3.655940 40 (A2)--V 2.587159 4.227462 41 (A1)--V 4.144840 10.164596 42 (A2)--V 4.365866 10.218444 Total kinetic energy from orbitals= 7.897406140089D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ethane pop Storage needed: 5544 in NPA, 7261 in NBO ( 33554198 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99950 -10.04603 2 C 1 S Val( 2S) 1.10767 -0.25187 3 C 1 S Ryd( 3S) 0.00037 1.22157 4 C 1 S Ryd( 4S) 0.00001 4.22890 5 C 1 px Val( 2p) 1.23822 -0.07003 6 C 1 px Ryd( 3p) 0.00096 0.62550 7 C 1 py Val( 2p) 1.23822 -0.07003 8 C 1 py Ryd( 3p) 0.00096 0.62550 9 C 1 pz Val( 2p) 1.08619 -0.06271 10 C 1 pz Ryd( 3p) 0.00068 0.54852 11 C 1 dxy Ryd( 3d) 0.00068 2.03991 12 C 1 dxz Ryd( 3d) 0.00065 1.94461 13 C 1 dyz Ryd( 3d) 0.00065 1.94461 14 C 1 dx2y2 Ryd( 3d) 0.00068 2.03991 15 C 1 dz2 Ryd( 3d) 0.00063 2.24772 16 H 2 S Val( 1S) 0.77368 0.09314 17 H 2 S Ryd( 2S) 0.00097 0.65048 18 H 3 S Val( 1S) 0.77368 0.09314 19 H 3 S Ryd( 2S) 0.00097 0.65048 20 H 4 S Val( 1S) 0.77368 0.09314 21 H 4 S Ryd( 2S) 0.00097 0.65048 22 C 5 S Cor( 1S) 1.99950 -10.04603 23 C 5 S Val( 2S) 1.10767 -0.25187 24 C 5 S Ryd( 3S) 0.00037 1.22157 25 C 5 S Ryd( 4S) 0.00001 4.22890 26 C 5 px Val( 2p) 1.23822 -0.07003 27 C 5 px Ryd( 3p) 0.00096 0.62550 28 C 5 py Val( 2p) 1.23822 -0.07003 29 C 5 py Ryd( 3p) 0.00096 0.62550 30 C 5 pz Val( 2p) 1.08619 -0.06271 31 C 5 pz Ryd( 3p) 0.00068 0.54852 32 C 5 dxy Ryd( 3d) 0.00068 2.03991 33 C 5 dxz Ryd( 3d) 0.00065 1.94461 34 C 5 dyz Ryd( 3d) 0.00065 1.94461 35 C 5 dx2y2 Ryd( 3d) 0.00068 2.03991 36 C 5 dz2 Ryd( 3d) 0.00063 2.24772 37 H 6 S Val( 1S) 0.77368 0.09314 38 H 6 S Ryd( 2S) 0.00097 0.65048 39 H 7 S Val( 1S) 0.77368 0.09314 40 H 7 S Ryd( 2S) 0.00097 0.65048 41 H 8 S Val( 1S) 0.77368 0.09314 42 H 8 S Ryd( 2S) 0.00097 0.65048 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.67605 1.99950 4.67029 0.00626 6.67605 H 2 0.22535 0.00000 0.77368 0.00097 0.77465 H 3 0.22535 0.00000 0.77368 0.00097 0.77465 H 4 0.22535 0.00000 0.77368 0.00097 0.77465 C 5 -0.67605 1.99950 4.67029 0.00626 6.67605 H 6 0.22535 0.00000 0.77368 0.00097 0.77465 H 7 0.22535 0.00000 0.77368 0.00097 0.77465 H 8 0.22535 0.00000 0.77368 0.00097 0.77465 ======================================================================= * Total * 0.00000 3.99899 13.98268 0.01833 18.00000 Natural Population -------------------------------------------------------- Core 3.99899 ( 99.9748% of 4) Valence 13.98268 ( 99.8763% of 14) Natural Minimal Basis 17.98167 ( 99.8982% of 18) Natural Rydberg Basis 0.01833 ( 0.1018% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.56) H 2 1S( 0.77) H 3 1S( 0.77) H 4 1S( 0.77) C 5 [core]2S( 1.11)2p( 3.56) H 6 1S( 0.77) H 7 1S( 0.77) H 8 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.94454 0.05546 2 7 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99899 ( 99.975% of 4) Valence Lewis 13.94555 ( 99.611% of 14) ================== ============================ Total Lewis 17.94454 ( 99.692% of 18) ----------------------------------------------------- Valence non-Lewis 0.04422 ( 0.246% of 18) Rydberg non-Lewis 0.01123 ( 0.062% of 18) ================== ============================ Total non-Lewis 0.05546 ( 0.308% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99133) BD ( 1) C 1 - H 2 ( 61.37%) 0.7834* C 1 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) 0.0000 0.4895 0.0043 -0.0003 0.4078 -0.0039 0.7069 -0.0067 0.3058 0.0087 0.0164 0.0074 0.0128 -0.0095 -0.0080 ( 38.63%) 0.6216* H 2 s(100.00%) 1.0000 0.0008 2. (1.99133) BD ( 1) C 1 - H 3 ( 61.37%) 0.7834* C 1 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) 0.0000 0.4895 0.0043 -0.0003 0.4083 -0.0039 -0.7066 0.0067 0.3058 0.0087 -0.0164 0.0074 -0.0128 -0.0095 -0.0080 ( 38.63%) 0.6216* H 3 s(100.00%) 1.0000 0.0008 3. (1.99133) BD ( 1) C 1 - H 4 ( 61.37%) 0.7834* C 1 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) 0.0000 -0.4895 -0.0043 0.0003 0.8161 -0.0078 0.0003 0.0000 -0.3058 -0.0087 0.0000 0.0148 0.0000 -0.0190 0.0080 ( 38.63%) 0.6216* H 4 s(100.00%) -1.0000 -0.0008 4. (1.99757) BD ( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 28.12%)p 2.55( 71.84%)d 0.00( 0.04%) 0.0002 0.5301 -0.0147 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8475 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0193 ( 50.00%) 0.7071* C 5 s( 28.12%)p 2.55( 71.84%)d 0.00( 0.04%) 0.0002 0.5301 -0.0147 0.0011 0.0000 0.0000 0.0000 0.0000 0.8475 0.0120 0.0000 0.0000 0.0000 0.0000 0.0193 5. (1.99133) BD ( 1) C 5 - H 6 ( 61.37%) 0.7834* C 5 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) 0.0000 0.4895 0.0043 -0.0003 0.8161 -0.0078 -0.0003 0.0000 -0.3058 -0.0087 0.0000 -0.0148 0.0000 0.0190 -0.0080 ( 38.63%) 0.6216* H 6 s(100.00%) 1.0000 0.0008 6. (1.99133) BD ( 1) C 5 - H 7 ( 61.37%) 0.7834* C 5 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) 0.0000 0.4895 0.0043 -0.0003 -0.4083 0.0039 -0.7066 0.0067 -0.3058 -0.0087 0.0164 0.0074 0.0128 -0.0095 -0.0080 ( 38.63%) 0.6216* H 7 s(100.00%) 1.0000 0.0008 7. (1.99133) BD ( 1) C 5 - H 8 ( 61.37%) 0.7834* C 5 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) 0.0000 0.4895 0.0043 -0.0003 -0.4078 0.0039 0.7069 -0.0067 -0.3058 -0.0087 -0.0164 0.0074 -0.0128 -0.0095 -0.0080 ( 38.63%) 0.6216* H 8 s(100.00%) 1.0000 0.0008 8. (1.99950) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99950) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00118) RY*( 1) C 1 s( 0.00%)p 1.00( 74.71%)d 0.34( 25.29%) 0.0000 0.0000 0.0000 0.0000 0.0202 0.8641 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4839 -0.0001 0.1369 0.0000 11. (0.00118) RY*( 2) C 1 s( 0.00%)p 1.00( 74.71%)d 0.34( 25.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0202 0.8641 0.0000 0.0000 -0.1369 0.0001 -0.4839 0.0000 0.0000 12. (0.00027) RY*( 3) C 1 s( 2.15%)p45.51( 97.73%)d 0.06( 0.12%) 0.0000 0.0063 -0.0713 0.1279 0.0000 0.0000 0.0000 0.0000 0.0201 -0.9884 0.0000 0.0000 0.0000 0.0000 0.0352 13. (0.00008) RY*( 4) C 1 s( 94.87%)p 0.00( 0.19%)d 0.05( 4.94%) 14. (0.00000) RY*( 5) C 1 s( 97.48%)p 0.02( 2.09%)d 0.00( 0.42%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 2.50%)d38.97( 97.50%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 23.90%)d 3.18( 76.10%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 22.87%)d 3.37( 77.13%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 1.48%)d66.65( 98.52%) 19. (0.00000) RY*(10) C 1 s( 5.48%)p 0.01( 0.07%)d17.25( 94.46%) 20. (0.00097) RY*( 1) H 2 s(100.00%) -0.0008 1.0000 21. (0.00097) RY*( 1) H 3 s(100.00%) -0.0008 1.0000 22. (0.00097) RY*( 1) H 4 s(100.00%) -0.0008 1.0000 23. (0.00118) RY*( 1) C 5 s( 0.00%)p 1.00( 74.71%)d 0.34( 25.29%) 0.0000 0.0000 0.0000 0.0000 0.0202 0.8641 0.0000 0.0000 0.0000 0.0000 0.0000 0.4839 -0.0001 -0.1369 0.0000 24. (0.00118) RY*( 2) C 5 s( 0.00%)p 1.00( 74.71%)d 0.34( 25.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0202 0.8641 0.0000 0.0000 0.1369 0.0001 0.4839 0.0000 0.0000 25. (0.00027) RY*( 3) C 5 s( 2.15%)p45.51( 97.73%)d 0.06( 0.12%) 0.0000 0.0063 -0.0713 0.1279 0.0000 0.0000 0.0000 0.0000 -0.0201 0.9884 0.0000 0.0000 0.0000 0.0000 0.0352 26. (0.00008) RY*( 4) C 5 s( 94.87%)p 0.00( 0.19%)d 0.05( 4.94%) 27. (0.00000) RY*( 5) C 5 s( 97.48%)p 0.02( 2.09%)d 0.00( 0.42%) 28. (0.00000) RY*( 6) C 5 s( 0.00%)p 1.00( 2.50%)d38.97( 97.50%) 29. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 23.90%)d 3.18( 76.10%) 30. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 22.87%)d 3.37( 77.13%) 31. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 1.48%)d66.65( 98.52%) 32. (0.00000) RY*(10) C 5 s( 5.48%)p 0.01( 0.07%)d17.25( 94.46%) 33. (0.00097) RY*( 1) H 6 s(100.00%) -0.0008 1.0000 34. (0.00097) RY*( 1) H 7 s(100.00%) -0.0008 1.0000 35. (0.00097) RY*( 1) H 8 s(100.00%) -0.0008 1.0000 36. (0.00713) BD*( 1) C 1 - H 2 ( 38.63%) 0.6216* C 1 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) 0.0000 -0.4895 -0.0043 0.0003 -0.4078 0.0039 -0.7069 0.0067 -0.3058 -0.0087 -0.0164 -0.0074 -0.0128 0.0095 0.0080 ( 61.37%) -0.7834* H 2 s(100.00%) -1.0000 -0.0008 37. (0.00713) BD*( 1) C 1 - H 3 ( 38.63%) 0.6216* C 1 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) 0.0000 -0.4895 -0.0043 0.0003 -0.4083 0.0039 0.7066 -0.0067 -0.3058 -0.0087 0.0164 -0.0074 0.0128 0.0095 0.0080 ( 61.37%) -0.7834* H 3 s(100.00%) -1.0000 -0.0008 38. (0.00713) BD*( 1) C 1 - H 4 ( 38.63%) 0.6216* C 1 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) 0.0000 0.4895 0.0043 -0.0003 -0.8161 0.0078 -0.0003 0.0000 0.3058 0.0087 0.0000 -0.0148 0.0000 0.0190 -0.0080 ( 61.37%) -0.7834* H 4 s(100.00%) 1.0000 0.0008 39. (0.00146) BD*( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 28.12%)p 2.55( 71.84%)d 0.00( 0.04%) 0.0002 0.5301 -0.0147 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8475 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0193 ( 50.00%) -0.7071* C 5 s( 28.12%)p 2.55( 71.84%)d 0.00( 0.04%) 0.0002 0.5301 -0.0147 0.0011 0.0000 0.0000 0.0000 0.0000 0.8475 0.0120 0.0000 0.0000 0.0000 0.0000 0.0193 40. (0.00713) BD*( 1) C 5 - H 6 ( 38.63%) 0.6216* C 5 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) 0.0000 -0.4895 -0.0043 0.0003 -0.8161 0.0078 0.0003 0.0000 0.3058 0.0087 0.0000 0.0148 0.0000 -0.0190 0.0080 ( 61.37%) -0.7834* H 6 s(100.00%) -1.0000 -0.0008 41. (0.00713) BD*( 1) C 5 - H 7 ( 38.63%) 0.6216* C 5 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) 0.0000 -0.4895 -0.0043 0.0003 0.4083 -0.0039 0.7066 -0.0067 0.3058 0.0087 -0.0164 -0.0074 -0.0128 0.0095 0.0080 ( 61.37%) -0.7834* H 7 s(100.00%) -1.0000 -0.0008 42. (0.00713) BD*( 1) C 5 - H 8 ( 38.63%) 0.6216* C 5 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.06%) 0.0000 -0.4895 -0.0043 0.0003 0.4078 -0.0039 -0.7069 0.0067 0.3058 0.0087 0.0164 -0.0074 0.0128 0.0095 0.0080 ( 61.37%) -0.7834* H 8 s(100.00%) -1.0000 -0.0008 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 41. BD*( 1) C 5 - H 7 2.70 0.95 0.045 2. BD ( 1) C 1 - H 3 / 42. BD*( 1) C 5 - H 8 2.70 0.95 0.045 3. BD ( 1) C 1 - H 4 / 23. RY*( 1) C 5 0.66 1.51 0.028 3. BD ( 1) C 1 - H 4 / 40. BD*( 1) C 5 - H 6 2.70 0.95 0.045 5. BD ( 1) C 5 - H 6 / 10. RY*( 1) C 1 0.66 1.51 0.028 5. BD ( 1) C 5 - H 6 / 38. BD*( 1) C 1 - H 4 2.70 0.95 0.045 6. BD ( 1) C 5 - H 7 / 36. BD*( 1) C 1 - H 2 2.70 0.95 0.045 7. BD ( 1) C 5 - H 8 / 37. BD*( 1) C 1 - H 3 2.70 0.95 0.045 8. CR ( 1) C 1 / 25. RY*( 3) C 5 1.25 10.65 0.103 9. CR ( 1) C 5 / 12. RY*( 3) C 1 1.25 10.65 0.103 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6) 1. BD ( 1) C 1 - H 2 1.99133 -0.48399 41(v) 2. BD ( 1) C 1 - H 3 1.99133 -0.48399 42(v) 3. BD ( 1) C 1 - H 4 1.99133 -0.48399 40(v),23(v) 4. BD ( 1) C 1 - C 5 1.99757 -0.58264 5. BD ( 1) C 5 - H 6 1.99133 -0.48399 38(v),10(v) 6. BD ( 1) C 5 - H 7 1.99133 -0.48399 36(v) 7. BD ( 1) C 5 - H 8 1.99133 -0.48399 37(v) 8. CR ( 1) C 1 1.99950 -10.04582 25(v) 9. CR ( 1) C 5 1.99950 -10.04582 12(v) 10. RY*( 1) C 1 0.00118 1.02614 11. RY*( 2) C 1 0.00118 1.02614 12. RY*( 3) C 1 0.00027 0.60670 13. RY*( 4) C 1 0.00008 1.47366 14. RY*( 5) C 1 0.00000 3.95789 15. RY*( 6) C 1 0.00000 1.97053 16. RY*( 7) C 1 0.00000 1.61482 17. RY*( 8) C 1 0.00000 1.60914 18. RY*( 9) C 1 0.00000 1.96485 19. RY*( 10) C 1 0.00000 2.19948 20. RY*( 1) H 2 0.00097 0.64999 21. RY*( 1) H 3 0.00097 0.64999 22. RY*( 1) H 4 0.00097 0.64999 23. RY*( 1) C 5 0.00118 1.02614 24. RY*( 2) C 5 0.00118 1.02614 25. RY*( 3) C 5 0.00027 0.60670 26. RY*( 4) C 5 0.00008 1.47366 27. RY*( 5) C 5 0.00000 3.95789 28. RY*( 6) C 5 0.00000 1.97053 29. RY*( 7) C 5 0.00000 1.61482 30. RY*( 8) C 5 0.00000 1.60914 31. RY*( 9) C 5 0.00000 1.96485 32. RY*( 10) C 5 0.00000 2.19948 33. RY*( 1) H 6 0.00097 0.64999 34. RY*( 1) H 7 0.00097 0.64999 35. RY*( 1) H 8 0.00097 0.64999 36. BD*( 1) C 1 - H 2 0.00713 0.46241 37. BD*( 1) C 1 - H 3 0.00713 0.46241 38. BD*( 1) C 1 - H 4 0.00713 0.46241 39. BD*( 1) C 1 - C 5 0.00146 0.39902 40. BD*( 1) C 5 - H 6 0.00713 0.46241 41. BD*( 1) C 5 - H 7 0.00713 0.46241 42. BD*( 1) C 5 - H 8 0.00713 0.46241 ------------------------------- Total Lewis 17.94454 ( 99.6919%) Valence non-Lewis 0.04422 ( 0.2457%) Rydberg non-Lewis 0.01123 ( 0.0624%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CH-LAPTOP-23|SP|RB3LYP|6-31G(d)|C2H6|LO07|09-Dec-2009|0||# b3 lyp/6-31g(d) pop=(nbo,full) geom=connectivity||ethane pop||0,1|C,0,0., 0.,0.765285|H,0,0.510168,0.884392,1.16453|H,0,0.510822,-0.884014,1.164 53|H,0,-1.020989,-0.000378,1.16453|C,0,0.,0.,-0.765285|H,0,1.020989,-0 .000378,-1.16453|H,0,-0.510822,-0.884014,-1.16453|H,0,-0.510168,0.8843 92,-1.16453||Version=IA32W-G09RevA.02|State=1-A1|HF=-79.8304174|RMSD=8 .838e-009|Dipole=0.,0.,0.|Quadrupole=0.1276412,0.1276412,-0.2552824,0. ,0.,0.|PG=D03 [C3(C1.C1),X(H6)]||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 11:49:44 2009.