Entering Link 1 = C:\G09W\l1.exe PID= 4968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, 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, T. Keith, 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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 16-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\kc2109\Computational Labs\Module 3\Optional\Ethene\kc_ ethene_opt.chk ----------------------------------------------- # opt hf/3-21g pop=(nbo,full) geom=connectivity ----------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1,7; 99/9=1/99; ---------- Ethene Opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 4 D2 0 H 2 B5 1 A4 4 D3 0 Variables: B1 1.32592 B2 1.09827 B3 1.09826 B4 1.09827 B5 1.09826 A1 122.71594 A2 122.71798 A3 122.71594 A4 122.71798 D1 179.99864 D2 0. D3 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9986 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0014 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.325916 3 1 0 0.924038 0.000000 -0.593585 4 1 0 -0.924014 -0.000022 -0.593616 5 1 0 -0.924038 -0.000022 1.919501 6 1 0 0.924014 0.000022 1.919532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662958 0.000000 -0.000003 2 6 0 0.662958 0.000000 0.000000 3 1 0 -1.256543 -0.924038 0.000012 4 1 0 -1.256574 0.924014 0.000001 5 1 0 1.256543 0.924038 0.000007 6 1 0 1.256574 -0.924014 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262403 29.8802187 24.8276163 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2263272397 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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 (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=882279. SCF Done: E(RHF) = -77.5989873311 A.U. after 8 cycles Convg = 0.8924D-08 -V/T = 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17482 -11.17474 -1.03110 -0.78272 -0.63449 Alpha occ. eigenvalues -- -0.58953 -0.49106 -0.37821 Alpha virt. eigenvalues -- 0.18317 0.29452 0.30286 0.33149 0.43534 Alpha virt. eigenvalues -- 0.54418 0.88360 0.92981 0.99012 1.07591 Alpha virt. eigenvalues -- 1.10641 1.12774 1.30196 1.33777 1.38846 Alpha virt. eigenvalues -- 1.62047 1.64588 1.96348 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17482 -11.17474 -1.03110 -0.78272 -0.63449 1 1 C 1S 0.69761 0.69792 -0.16621 -0.12712 0.00000 2 2S 0.06515 0.07071 0.18277 0.12989 0.00000 3 2PX -0.00163 0.00200 0.11190 -0.14266 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.27786 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03083 -0.06576 0.37116 0.41795 0.00000 7 3PX 0.00446 -0.01522 0.01588 -0.06695 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.19558 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.69761 -0.69792 -0.16621 0.12712 0.00000 11 2S 0.06515 -0.07071 0.18277 -0.12989 0.00000 12 2PX 0.00163 0.00200 -0.11190 -0.14266 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.27786 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.03083 0.06576 0.37116 -0.41795 0.00000 16 3PX -0.00446 -0.01522 -0.01588 -0.06695 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.19558 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 H 1S -0.00160 -0.00013 0.07466 0.13548 -0.14494 20 2S 0.00931 0.00759 0.00517 0.06908 -0.11316 21 4 H 1S -0.00160 -0.00013 0.07466 0.13548 0.14494 22 2S 0.00931 0.00759 0.00517 0.06908 0.11316 23 5 H 1S -0.00160 0.00013 0.07466 -0.13548 0.14494 24 2S 0.00931 -0.00759 0.00517 -0.06908 0.11316 25 6 H 1S -0.00160 0.00013 0.07466 -0.13548 -0.14494 26 2S 0.00931 -0.00759 0.00517 -0.06908 -0.11316 6 7 8 9 10 O O O V V Eigenvalues -- -0.58953 -0.49106 -0.37821 0.18317 0.29452 1 1 C 1S -0.00756 0.00000 0.00000 0.00000 -0.09053 2 2S 0.02162 0.00000 0.00000 0.00000 0.03109 3 2PX 0.36092 0.00001 0.00000 0.00000 -0.13688 4 2PY -0.00001 0.25650 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.32166 0.30383 0.00000 6 3S -0.03377 0.00000 0.00000 -0.00001 1.34783 7 3PX 0.22257 0.00001 0.00000 0.00001 -0.62879 8 3PY -0.00001 0.27790 0.00000 0.00001 -0.00002 9 3PZ 0.00000 0.00000 0.37355 0.75479 0.00001 10 2 C 1S -0.00756 0.00000 0.00000 0.00000 -0.09053 11 2S 0.02162 0.00000 0.00000 0.00000 0.03109 12 2PX -0.36092 -0.00001 0.00000 0.00000 0.13688 13 2PY 0.00001 -0.25650 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.32166 -0.30383 0.00000 15 3S -0.03377 0.00000 0.00000 0.00000 1.34783 16 3PX -0.22257 -0.00001 0.00000 0.00000 0.62879 17 3PY 0.00001 -0.27790 0.00000 0.00001 0.00002 18 3PZ 0.00000 0.00000 0.37355 -0.75479 0.00000 19 3 H 1S -0.11875 -0.17712 0.00000 0.00000 -0.01807 20 2S -0.11114 -0.16231 0.00000 0.00001 -0.94090 21 4 H 1S -0.11876 0.17711 0.00000 0.00000 -0.01807 22 2S -0.11115 0.16229 0.00000 0.00000 -0.94088 23 5 H 1S -0.11875 -0.17712 0.00000 0.00000 -0.01807 24 2S -0.11114 -0.16231 0.00000 -0.00001 -0.94090 25 6 H 1S -0.11876 0.17711 0.00000 0.00000 -0.01807 26 2S -0.11115 0.16229 0.00000 0.00000 -0.94088 11 12 13 14 15 V V V V V Eigenvalues -- 0.30286 0.33149 0.43534 0.54418 0.88360 1 1 C 1S 0.00001 -0.12244 0.00000 -0.09533 -0.01824 2 2S 0.00000 0.04898 0.00000 -0.00572 -0.13225 3 2PX 0.00000 -0.08645 -0.00001 0.14935 -0.66096 4 2PY -0.21922 -0.00001 0.24623 0.00000 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00006 1.54091 0.00003 2.66089 -0.40828 7 3PX 0.00002 -0.31039 -0.00002 2.63339 1.04476 8 3PY -0.76868 -0.00004 1.59529 -0.00001 0.00002 9 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000 10 2 C 1S -0.00001 0.12244 0.00000 0.09533 -0.01824 11 2S 0.00000 -0.04898 0.00000 0.00572 -0.13225 12 2PX 0.00000 -0.08645 0.00001 0.14935 0.66096 13 2PY -0.21922 -0.00001 -0.24623 0.00000 0.00002 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00006 -1.54091 0.00003 -2.66089 -0.40828 16 3PX 0.00002 -0.31039 0.00002 2.63339 -1.04476 17 3PY -0.76868 -0.00004 -1.59529 -0.00001 -0.00002 18 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 19 3 H 1S -0.05799 -0.02742 -0.03870 0.06345 0.09953 20 2S -0.95786 -0.96470 1.33557 0.43280 0.15812 21 4 H 1S 0.05799 -0.02742 0.03871 0.06344 0.09951 22 2S 0.95793 -0.96463 -1.33561 0.43285 0.15816 23 5 H 1S 0.05799 0.02742 -0.03870 -0.06345 0.09953 24 2S 0.95786 0.96470 1.33557 -0.43280 0.15812 25 6 H 1S -0.05799 0.02742 0.03871 -0.06344 0.09951 26 2S -0.95793 0.96463 -1.33561 -0.43285 0.15816 16 17 18 19 20 V V V V V Eigenvalues -- 0.92981 0.99012 1.07591 1.10641 1.12774 1 1 C 1S 0.00000 0.00000 0.00000 -0.08844 0.03500 2 2S 0.00000 0.00000 0.00000 0.01275 0.33717 3 2PX 0.00002 0.00000 0.00000 0.56053 0.15279 4 2PY -0.44062 0.00000 0.00000 0.00002 0.00000 5 2PZ 0.00000 0.76372 -0.79541 0.00000 0.00000 6 3S -0.00005 0.00000 0.00000 0.19179 -0.44405 7 3PX -0.00007 0.00001 0.00000 -0.53673 0.13418 8 3PY 0.66740 0.00000 0.00000 -0.00004 0.00002 9 3PZ 0.00000 -0.58072 0.94810 0.00001 -0.00001 10 2 C 1S 0.00000 0.00000 0.00000 0.08844 0.03500 11 2S 0.00000 0.00000 0.00000 -0.01275 0.33717 12 2PX 0.00002 0.00000 -0.00001 0.56053 -0.15279 13 2PY -0.44062 0.00000 0.00000 0.00002 0.00000 14 2PZ 0.00000 0.76372 0.79541 0.00001 0.00000 15 3S 0.00005 0.00000 0.00000 -0.19179 -0.44405 16 3PX -0.00007 0.00000 0.00000 -0.53673 -0.13418 17 3PY 0.66740 0.00000 0.00000 -0.00004 -0.00002 18 3PZ 0.00000 -0.58072 -0.94810 -0.00001 0.00001 19 3 H 1S 0.44021 0.00000 0.00000 -0.47345 0.61520 20 2S -0.06250 0.00000 0.00000 0.11775 -0.24054 21 4 H 1S -0.44024 0.00000 0.00000 -0.47343 0.61521 22 2S 0.06250 0.00000 0.00000 0.11777 -0.24056 23 5 H 1S -0.44021 0.00000 0.00000 0.47345 0.61520 24 2S 0.06250 0.00000 0.00000 -0.11775 -0.24054 25 6 H 1S 0.44024 0.00000 0.00000 0.47343 0.61521 26 2S -0.06250 0.00000 0.00000 -0.11777 -0.24056 21 22 23 24 25 V V V V V Eigenvalues -- 1.30196 1.33777 1.38846 1.62047 1.64588 1 1 C 1S 0.00000 0.00000 -0.01969 0.00000 0.03330 2 2S 0.00000 0.00001 0.14041 -0.00011 -1.20270 3 2PX 0.00001 -0.00003 -0.73323 0.00004 0.17032 4 2PY -0.79835 -0.67447 0.00004 -0.36025 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00002 0.00002 0.28353 0.00020 1.64268 7 3PX -0.00004 0.00008 1.28499 -0.00010 -0.35747 8 3PY 1.69393 0.82839 -0.00004 2.44249 -0.00023 9 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00001 10 2 C 1S 0.00000 0.00000 0.01969 0.00000 0.03330 11 2S 0.00000 -0.00001 -0.14041 -0.00011 -1.20270 12 2PX -0.00001 -0.00003 -0.73323 -0.00004 -0.17032 13 2PY 0.79835 -0.67447 0.00004 0.36025 -0.00003 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00002 -0.00002 -0.28353 0.00020 1.64268 16 3PX 0.00004 0.00008 1.28499 0.00010 0.35747 17 3PY -1.69393 0.82839 -0.00004 -2.44249 0.00023 18 3PZ -0.00001 0.00001 0.00000 -0.00001 0.00000 19 3 H 1S -0.32005 -0.47623 -0.45363 0.66646 0.18670 20 2S 1.01436 0.87576 0.74921 0.56230 -0.65531 21 4 H 1S 0.32003 0.47617 -0.45369 -0.66643 0.18682 22 2S -1.01438 -0.87565 0.74932 -0.56247 -0.65521 23 5 H 1S -0.32005 0.47623 0.45363 0.66646 0.18670 24 2S 1.01436 -0.87576 -0.74921 0.56230 -0.65531 25 6 H 1S 0.32003 -0.47617 0.45369 -0.66643 0.18682 26 2S -1.01438 0.87565 -0.74932 -0.56247 -0.65521 26 V Eigenvalues -- 1.96348 1 1 C 1S -0.00102 2 2S -1.41099 3 2PX -0.09665 4 2PY 0.00000 5 2PZ 0.00000 6 3S 3.79713 7 3PX 1.15225 8 3PY -0.00002 9 3PZ 0.00001 10 2 C 1S 0.00102 11 2S 1.41099 12 2PX -0.09665 13 2PY 0.00000 14 2PZ 0.00000 15 3S -3.79713 16 3PX 1.15225 17 3PY -0.00002 18 3PZ 0.00000 19 3 H 1S -0.12197 20 2S -0.32839 21 4 H 1S -0.12196 22 2S -0.32838 23 5 H 1S 0.12197 24 2S 0.32839 25 6 H 1S 0.12196 26 2S 0.32838 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.03519 2 2S 0.09549 0.11997 3 2PX -0.00588 0.01952 0.32628 4 2PY 0.00000 0.00000 0.00000 0.28600 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20692 6 3S -0.36393 0.22947 -0.06071 0.00000 0.00000 7 3PX -0.00665 -0.00354 0.18324 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25125 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24031 10 2 C 1S 0.02219 -0.03587 -0.08399 0.00000 0.00000 11 2S -0.03587 0.03249 0.09307 0.00000 0.00000 12 2PX 0.08399 -0.09307 -0.24486 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.02283 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.20692 15 3S 0.03217 0.03093 0.17830 0.00000 0.00000 16 3PX -0.00180 -0.03555 -0.14516 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 -0.03387 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.24031 19 3 H 1S -0.05988 0.05712 -0.10766 -0.17141 0.00000 20 2S 0.00598 0.01731 -0.09878 -0.14615 0.00000 21 4 H 1S -0.05988 0.05713 -0.10766 0.17141 0.00000 22 2S 0.00598 0.01732 -0.09878 0.14614 0.00000 23 5 H 1S 0.00937 -0.01323 -0.03035 -0.01031 0.00000 24 2S 0.01993 -0.02072 -0.05942 -0.02037 0.00000 25 6 H 1S 0.00937 -0.01323 -0.03035 0.01031 0.00000 26 2S 0.01992 -0.02072 -0.05942 0.02037 0.00000 6 7 8 9 10 6 3S 0.63771 7 3PX -0.05748 0.10905 8 3PY 0.00000 0.00000 0.23096 9 3PZ 0.00000 0.00000 0.00000 0.27908 10 2 C 1S 0.03217 0.00180 0.00000 0.00000 2.03519 11 2S 0.03093 0.03555 0.00000 0.00000 0.09549 12 2PX -0.17830 -0.14516 0.00000 0.00000 0.00588 13 2PY 0.00000 0.00000 -0.03387 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.24031 0.00000 15 3S -0.07830 0.05045 0.00000 0.00000 -0.36393 16 3PX -0.05045 -0.09019 0.00000 0.00000 0.00665 17 3PY 0.00000 0.00000 -0.07795 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.27908 0.00000 19 3 H 1S 0.17680 -0.06864 -0.15514 0.00000 0.00937 20 2S 0.06751 -0.05871 -0.13447 0.00000 0.01993 21 4 H 1S 0.17681 -0.06864 0.15514 0.00000 0.00937 22 2S 0.06752 -0.05871 0.13447 0.00000 0.01992 23 5 H 1S -0.04973 -0.03237 -0.04174 0.00000 -0.05988 24 2S -0.04598 -0.03975 -0.04594 0.00000 0.00598 25 6 H 1S -0.04972 -0.03237 0.04174 0.00000 -0.05988 26 2S -0.04598 -0.03975 0.04594 0.00000 0.00598 11 12 13 14 15 11 2S 0.11997 12 2PX -0.01952 0.32628 13 2PY 0.00000 0.00000 0.28600 14 2PZ 0.00000 0.00000 0.00000 0.20692 15 3S 0.22947 0.06071 0.00000 0.00000 0.63771 16 3PX 0.00354 0.18324 0.00000 0.00000 0.05748 17 3PY 0.00000 0.00000 0.25125 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.24031 0.00000 19 3 H 1S -0.01323 0.03035 0.01031 0.00000 -0.04973 20 2S -0.02072 0.05942 0.02037 0.00000 -0.04598 21 4 H 1S -0.01323 0.03035 -0.01031 0.00000 -0.04972 22 2S -0.02072 0.05942 -0.02037 0.00000 -0.04598 23 5 H 1S 0.05712 0.10766 0.17141 0.00000 0.17680 24 2S 0.01731 0.09878 0.14615 0.00000 0.06751 25 6 H 1S 0.05713 0.10766 -0.17141 0.00000 0.17681 26 2S 0.01732 0.09878 -0.14614 0.00000 0.06752 16 17 18 19 20 16 3PX 0.10905 17 3PY 0.00000 0.23096 18 3PZ 0.00000 0.00000 0.27908 19 3 H 1S 0.03237 0.04174 0.00000 0.18082 20 2S 0.03975 0.04594 0.00000 0.13615 0.11289 21 4 H 1S 0.03237 -0.04174 0.00000 -0.02869 -0.04444 22 2S 0.03975 -0.04594 0.00000 -0.04444 -0.04370 23 5 H 1S 0.06864 0.15514 0.00000 0.02337 0.03311 24 2S 0.05871 0.13447 0.00000 0.03311 0.04235 25 6 H 1S 0.06864 -0.15514 0.00000 -0.01808 -0.01627 26 2S 0.05871 -0.13447 0.00000 -0.01627 -0.01180 21 22 23 24 25 21 4 H 1S 0.18082 22 2S 0.13615 0.11288 23 5 H 1S -0.01808 -0.01627 0.18082 24 2S -0.01627 -0.01180 0.13615 0.11289 25 6 H 1S 0.02337 0.03311 -0.02869 -0.04444 0.18082 26 2S 0.03311 0.04234 -0.04444 -0.04370 0.13615 26 26 2S 0.11288 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.03519 2 2S 0.01828 0.11997 3 2PX 0.00000 0.00000 0.32628 4 2PY 0.00000 0.00000 0.00000 0.28600 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20692 6 3S -0.06562 0.17471 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09693 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13290 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12711 10 2 C 1S 0.00000 -0.00026 -0.00169 0.00000 0.00000 11 2S -0.00026 0.00390 0.01821 0.00000 0.00000 12 2PX -0.00169 0.01821 0.06837 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00159 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.01442 15 3S 0.00176 0.00906 0.03885 0.00000 0.00000 16 3PX 0.00021 0.01799 0.02792 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 -0.00666 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.04722 19 3 H 1S -0.00108 0.01084 0.01674 0.04150 0.00000 20 2S 0.00048 0.00688 0.01251 0.02882 0.00000 21 4 H 1S -0.00108 0.01084 0.01675 0.04150 0.00000 22 2S 0.00048 0.00688 0.01251 0.02882 0.00000 23 5 H 1S 0.00000 -0.00002 -0.00012 -0.00002 0.00000 24 2S 0.00019 -0.00147 -0.00413 -0.00068 0.00000 25 6 H 1S 0.00000 -0.00002 -0.00012 -0.00002 0.00000 26 2S 0.00019 -0.00147 -0.00413 -0.00068 0.00000 6 7 8 9 10 6 3S 0.63771 7 3PX 0.00000 0.10905 8 3PY 0.00000 0.00000 0.23096 9 3PZ 0.00000 0.00000 0.00000 0.27908 10 2 C 1S 0.00176 0.00021 0.00000 0.00000 2.03519 11 2S 0.00906 0.01799 0.00000 0.00000 0.01828 12 2PX 0.03885 0.02792 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 -0.00666 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.04722 0.00000 15 3S -0.04234 0.03025 0.00000 0.00000 -0.06562 16 3PX 0.03025 0.01120 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 -0.04215 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.15091 0.00000 19 3 H 1S 0.05926 0.01862 0.06552 0.00000 0.00000 20 2S 0.04487 0.01872 0.06676 0.00000 0.00019 21 4 H 1S 0.05926 0.01862 0.06552 0.00000 0.00000 22 2S 0.04487 0.01872 0.06675 0.00000 0.00019 23 5 H 1S -0.00250 -0.00425 -0.00264 0.00000 -0.00108 24 2S -0.00991 -0.01329 -0.00739 0.00000 0.00048 25 6 H 1S -0.00250 -0.00425 -0.00264 0.00000 -0.00108 26 2S -0.00991 -0.01329 -0.00739 0.00000 0.00048 11 12 13 14 15 11 2S 0.11997 12 2PX 0.00000 0.32628 13 2PY 0.00000 0.00000 0.28600 14 2PZ 0.00000 0.00000 0.00000 0.20692 15 3S 0.17471 0.00000 0.00000 0.00000 0.63771 16 3PX 0.00000 0.09693 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.13290 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.12711 0.00000 19 3 H 1S -0.00002 -0.00012 -0.00002 0.00000 -0.00250 20 2S -0.00147 -0.00413 -0.00068 0.00000 -0.00991 21 4 H 1S -0.00002 -0.00012 -0.00002 0.00000 -0.00250 22 2S -0.00147 -0.00413 -0.00068 0.00000 -0.00991 23 5 H 1S 0.01084 0.01674 0.04150 0.00000 0.05926 24 2S 0.00688 0.01251 0.02882 0.00000 0.04487 25 6 H 1S 0.01084 0.01675 0.04150 0.00000 0.05926 26 2S 0.00688 0.01251 0.02882 0.00000 0.04487 16 17 18 19 20 16 3PX 0.10905 17 3PY 0.00000 0.23096 18 3PZ 0.00000 0.00000 0.27908 19 3 H 1S -0.00425 -0.00264 0.00000 0.18082 20 2S -0.01329 -0.00739 0.00000 0.08794 0.11289 21 4 H 1S -0.00425 -0.00264 0.00000 -0.00015 -0.00455 22 2S -0.01329 -0.00739 0.00000 -0.00455 -0.01430 23 5 H 1S 0.01862 0.06552 0.00000 0.00000 0.00011 24 2S 0.01872 0.06676 0.00000 0.00011 0.00176 25 6 H 1S 0.01862 0.06552 0.00000 0.00000 -0.00035 26 2S 0.01872 0.06675 0.00000 -0.00035 -0.00150 21 22 23 24 25 21 4 H 1S 0.18082 22 2S 0.08794 0.11288 23 5 H 1S 0.00000 -0.00035 0.18082 24 2S -0.00035 -0.00150 0.08794 0.11289 25 6 H 1S 0.00000 0.00011 -0.00015 -0.00455 0.18082 26 2S 0.00011 0.00176 -0.00455 -0.01430 0.08794 26 26 2S 0.11288 Gross orbital populations: 1 1 1 C 1S 1.98704 2 2S 0.39434 3 2PX 0.62489 4 2PY 0.55307 5 2PZ 0.39568 6 3S 0.96784 7 3PX 0.33316 8 3PY 0.55954 9 3PZ 0.60432 10 2 C 1S 1.98704 11 2S 0.39434 12 2PX 0.62489 13 2PY 0.55307 14 2PZ 0.39568 15 3S 0.96784 16 3PX 0.33316 17 3PY 0.55954 18 3PZ 0.60432 19 3 H 1S 0.46568 20 2S 0.32438 21 4 H 1S 0.46568 22 2S 0.32437 23 5 H 1S 0.46568 24 2S 0.32438 25 6 H 1S 0.46568 26 2S 0.32437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.199785 0.531642 0.390450 0.390451 -0.046223 -0.046219 2 C 0.531642 5.199785 -0.046223 -0.046219 0.390450 0.390451 3 H 0.390450 -0.046223 0.469591 -0.023547 0.001982 -0.002195 4 H 0.390451 -0.046219 -0.023547 0.469583 -0.002195 0.001982 5 H -0.046223 0.390450 0.001982 -0.002195 0.469591 -0.023547 6 H -0.046219 0.390451 -0.002195 0.001982 -0.023547 0.469583 Mulliken atomic charges: 1 1 C -0.419885 2 C -0.419885 3 H 0.209941 4 H 0.209945 5 H 0.209941 6 H 0.209945 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 83.4955 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= -12.0173 YY= -12.4333 ZZ= -15.7806 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3931 YY= 0.9771 ZZ= -2.3702 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.0262 YYYY= -25.5822 ZZZZ= -16.5415 XXXY= -0.0004 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.4588 XXZZ= -15.0894 YYZZ= -7.6781 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322632723965D+01 E-N=-2.463811225426D+02 KE= 7.724382986189D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.174820 15.872462 2 O -11.174738 15.870203 3 O -1.031098 1.520831 4 O -0.782719 1.223544 5 O -0.634493 0.907602 6 O -0.589528 1.240085 7 O -0.491063 1.014618 8 O -0.378210 0.972570 9 V 0.183174 1.105781 10 V 0.294516 0.929122 11 V 0.302857 0.867113 12 V 0.331486 1.164947 13 V 0.435336 0.975270 14 V 0.544181 1.275450 15 V 0.883598 1.957274 16 V 0.929812 1.836413 17 V 0.990118 2.572376 18 V 1.075911 2.820687 19 V 1.106407 2.799313 20 V 1.127739 2.140480 21 V 1.301962 3.281042 22 V 1.337770 3.024215 23 V 1.388459 3.367712 24 V 1.620475 2.416033 25 V 1.645877 3.173382 26 V 1.963484 3.304457 Total kinetic energy from orbitals= 7.724382986189D+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: Ethene Opt Storage needed: 2186 in NPA, 2827 in NBO ( 33554298 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99863 -11.01236 2 C 1 S Val( 2S) 1.04947 -0.24767 3 C 1 S Ryd( 3S) 0.00149 1.69430 4 C 1 px Val( 2p) 1.15796 -0.06157 5 C 1 px Ryd( 3p) 0.00521 0.90736 6 C 1 py Val( 2p) 1.21909 -0.04525 7 C 1 py Ryd( 3p) 0.00386 1.27923 8 C 1 pz Val( 2p) 0.99806 -0.07405 9 C 1 pz Ryd( 3p) 0.00194 1.00955 10 C 2 S Cor( 1S) 1.99863 -11.01236 11 C 2 S Val( 2S) 1.04947 -0.24767 12 C 2 S Ryd( 3S) 0.00149 1.69430 13 C 2 px Val( 2p) 1.15796 -0.06157 14 C 2 px Ryd( 3p) 0.00521 0.90736 15 C 2 py Val( 2p) 1.21909 -0.04525 16 C 2 py Ryd( 3p) 0.00386 1.27923 17 C 2 pz Val( 2p) 0.99806 -0.07405 18 C 2 pz Ryd( 3p) 0.00194 1.00955 19 H 3 S Val( 1S) 0.78147 0.14788 20 H 3 S Ryd( 2S) 0.00068 0.92898 21 H 4 S Val( 1S) 0.78147 0.14788 22 H 4 S Ryd( 2S) 0.00068 0.92897 23 H 5 S Val( 1S) 0.78147 0.14788 24 H 5 S Ryd( 2S) 0.00068 0.92898 25 H 6 S Val( 1S) 0.78147 0.14788 26 H 6 S Ryd( 2S) 0.00068 0.92897 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.43570 1.99863 4.42457 0.01250 6.43570 C 2 -0.43570 1.99863 4.42457 0.01250 6.43570 H 3 0.21785 0.00000 0.78147 0.00068 0.78215 H 4 0.21785 0.00000 0.78147 0.00068 0.78215 H 5 0.21785 0.00000 0.78147 0.00068 0.78215 H 6 0.21785 0.00000 0.78147 0.00068 0.78215 ======================================================================= * Total * 0.00000 3.99726 11.97503 0.02771 16.00000 Natural Population -------------------------------------------------------- Core 3.99726 ( 99.9316% of 4) Valence 11.97503 ( 99.7919% of 12) Natural Minimal Basis 15.97229 ( 99.8268% of 16) Natural Rydberg Basis 0.02771 ( 0.1732% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.38)3p( 0.01) C 2 [core]2S( 1.05)2p( 3.38)3p( 0.01) H 3 1S( 0.78) H 4 1S( 0.78) H 5 1S( 0.78) H 6 1S( 0.78) 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 15.94629 0.05371 2 6 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 3.99728 ( 99.932% of 4) Valence Lewis 11.94902 ( 99.575% of 12) ================== ============================ Total Lewis 15.94629 ( 99.664% of 16) ----------------------------------------------------- Valence non-Lewis 0.04042 ( 0.253% of 16) Rydberg non-Lewis 0.01328 ( 0.083% of 16) ================== ============================ Total non-Lewis 0.05371 ( 0.336% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0440 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0440 2. (1.99436) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 39.51%)p 1.53( 60.49%) 0.0001 0.6279 0.0290 0.7755 0.0591 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 39.51%)p 1.53( 60.49%) 0.0001 0.6279 0.0290 -0.7755 -0.0591 0.0000 0.0000 0.0000 0.0000 3. (1.98866) BD ( 1) C 1 - H 3 ( 60.96%) 0.7808* C 1 s( 30.27%)p 2.30( 69.73%) -0.0002 0.5501 -0.0127 -0.4439 -0.0135 -0.7070 0.0128 0.0000 0.0000 ( 39.04%) 0.6248* H 3 s(100.00%) 1.0000 0.0007 4. (1.98866) BD ( 1) C 1 - H 4 ( 60.96%) 0.7808* C 1 s( 30.28%)p 2.30( 69.72%) -0.0002 0.5501 -0.0127 -0.4439 -0.0135 0.7070 -0.0128 0.0000 0.0000 ( 39.04%) 0.6248* H 4 s(100.00%) 1.0000 0.0007 5. (1.98866) BD ( 1) C 2 - H 5 ( 60.96%) 0.7808* C 2 s( 30.27%)p 2.30( 69.73%) -0.0002 0.5501 -0.0127 0.4439 0.0135 0.7070 -0.0128 0.0000 0.0000 ( 39.04%) 0.6248* H 5 s(100.00%) 1.0000 0.0007 6. (1.98866) BD ( 1) C 2 - H 6 ( 60.96%) 0.7808* C 2 s( 30.28%)p 2.30( 69.72%) -0.0002 0.5501 -0.0127 0.4439 0.0135 -0.7070 0.0128 0.0000 0.0000 ( 39.04%) 0.6248* H 6 s(100.00%) 1.0000 0.0007 7. (1.99864) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99864) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.00361) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.9998 0.0000 0.0000 10. (0.00166) RY*( 2) C 1 s( 13.10%)p 6.63( 86.90%) 0.0000 -0.0224 0.3613 -0.0663 0.9298 0.0000 0.0000 0.0000 0.0000 11. (0.00002) RY*( 3) C 1 s( 86.83%)p 0.15( 13.17%) 12. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00361) RY*( 1) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 0.9998 0.0000 0.0000 14. (0.00166) RY*( 2) C 2 s( 13.10%)p 6.63( 86.90%) 0.0000 -0.0224 0.3613 0.0663 -0.9298 0.0000 0.0000 0.0000 0.0000 15. (0.00002) RY*( 3) C 2 s( 86.83%)p 0.15( 13.17%) 16. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 17. (0.00068) RY*( 1) H 3 s(100.00%) -0.0007 1.0000 18. (0.00068) RY*( 1) H 4 s(100.00%) -0.0007 1.0000 19. (0.00068) RY*( 1) H 5 s(100.00%) -0.0007 1.0000 20. (0.00068) RY*( 1) H 6 s(100.00%) -0.0007 1.0000 21. (0.00000) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00(100.00%) ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00(100.00%) 22. (0.00720) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 39.51%)p 1.53( 60.49%) 0.0001 0.6279 0.0290 0.7755 0.0591 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 39.51%)p 1.53( 60.49%) 0.0001 0.6279 0.0290 -0.7755 -0.0591 0.0000 0.0000 0.0000 0.0000 23. (0.00831) BD*( 1) C 1 - H 3 ( 39.04%) 0.6248* C 1 s( 30.27%)p 2.30( 69.73%) 0.0002 -0.5501 0.0127 0.4439 0.0135 0.7070 -0.0128 0.0000 0.0000 ( 60.96%) -0.7808* H 3 s(100.00%) -1.0000 -0.0007 24. (0.00830) BD*( 1) C 1 - H 4 ( 39.04%) 0.6248* C 1 s( 30.28%)p 2.30( 69.72%) 0.0002 -0.5501 0.0127 0.4439 0.0135 -0.7070 0.0128 0.0000 0.0000 ( 60.96%) -0.7808* H 4 s(100.00%) -1.0000 -0.0007 25. (0.00831) BD*( 1) C 2 - H 5 ( 39.04%) 0.6248* C 2 s( 30.27%)p 2.30( 69.73%) 0.0002 -0.5501 0.0127 -0.4439 -0.0135 -0.7070 0.0128 0.0000 0.0000 ( 60.96%) -0.7808* H 5 s(100.00%) -1.0000 -0.0007 26. (0.00830) BD*( 1) C 2 - H 6 ( 39.04%) 0.6248* C 2 s( 30.28%)p 2.30( 69.72%) 0.0002 -0.5501 0.0127 -0.4439 -0.0135 0.7070 -0.0128 0.0000 0.0000 ( 60.96%) -0.7808* H 6 s(100.00%) -1.0000 -0.0007 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 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 2. BD ( 2) C 1 - C 2 / 23. BD*( 1) C 1 - H 3 1.73 1.70 0.048 2. BD ( 2) C 1 - C 2 / 24. BD*( 1) C 1 - H 4 1.73 1.70 0.048 2. BD ( 2) C 1 - C 2 / 25. BD*( 1) C 2 - H 5 1.73 1.70 0.048 2. BD ( 2) C 1 - C 2 / 26. BD*( 1) C 2 - H 6 1.73 1.70 0.048 3. BD ( 1) C 1 - H 3 / 13. RY*( 1) C 2 2.37 1.98 0.061 3. BD ( 1) C 1 - H 3 / 14. RY*( 2) C 2 0.71 1.65 0.031 3. BD ( 1) C 1 - H 3 / 22. BD*( 2) C 1 - C 2 2.28 1.65 0.055 3. BD ( 1) C 1 - H 3 / 25. BD*( 1) C 2 - H 5 5.14 1.39 0.076 4. BD ( 1) C 1 - H 4 / 13. RY*( 1) C 2 2.37 1.98 0.061 4. BD ( 1) C 1 - H 4 / 14. RY*( 2) C 2 0.71 1.65 0.031 4. BD ( 1) C 1 - H 4 / 22. BD*( 2) C 1 - C 2 2.28 1.65 0.055 4. BD ( 1) C 1 - H 4 / 26. BD*( 1) C 2 - H 6 5.14 1.39 0.076 5. BD ( 1) C 2 - H 5 / 9. RY*( 1) C 1 2.37 1.98 0.061 5. BD ( 1) C 2 - H 5 / 10. RY*( 2) C 1 0.71 1.65 0.031 5. BD ( 1) C 2 - H 5 / 22. BD*( 2) C 1 - C 2 2.28 1.65 0.055 5. BD ( 1) C 2 - H 5 / 23. BD*( 1) C 1 - H 3 5.14 1.39 0.076 6. BD ( 1) C 2 - H 6 / 9. RY*( 1) C 1 2.37 1.98 0.061 6. BD ( 1) C 2 - H 6 / 10. RY*( 2) C 1 0.71 1.65 0.031 6. BD ( 1) C 2 - H 6 / 22. BD*( 2) C 1 - C 2 2.28 1.65 0.055 6. BD ( 1) C 2 - H 6 / 24. BD*( 1) C 1 - H 4 5.14 1.39 0.076 7. CR ( 1) C 1 / 14. RY*( 2) C 2 5.80 11.96 0.235 7. CR ( 1) C 1 / 17. RY*( 1) H 3 1.59 11.94 0.123 7. CR ( 1) C 1 / 18. RY*( 1) H 4 1.59 11.94 0.123 7. CR ( 1) C 1 / 22. BD*( 2) C 1 - C 2 1.37 11.96 0.115 7. CR ( 1) C 1 / 25. BD*( 1) C 2 - H 5 0.54 11.71 0.071 7. CR ( 1) C 1 / 26. BD*( 1) C 2 - H 6 0.54 11.71 0.071 8. CR ( 1) C 2 / 10. RY*( 2) C 1 5.80 11.96 0.235 8. CR ( 1) C 2 / 19. RY*( 1) H 5 1.59 11.94 0.123 8. CR ( 1) C 2 / 20. RY*( 1) H 6 1.59 11.94 0.123 8. CR ( 1) C 2 / 22. BD*( 2) C 1 - C 2 1.37 11.96 0.115 8. CR ( 1) C 2 / 23. BD*( 1) C 1 - H 3 0.54 11.71 0.071 8. CR ( 1) C 2 / 24. BD*( 1) C 1 - H 4 0.54 11.71 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4) 1. BD ( 1) C 1 - C 2 2.00000 -0.37821 2. BD ( 2) C 1 - C 2 1.99436 -1.00625 24(g),26(g),23(g),25(g) 3. BD ( 1) C 1 - H 3 1.98866 -0.69759 25(v),13(v),22(g),14(v) 4. BD ( 1) C 1 - H 4 1.98866 -0.69759 26(v),13(v),22(g),14(v) 5. BD ( 1) C 2 - H 5 1.98866 -0.69759 23(v),9(v),22(g),10(v) 6. BD ( 1) C 2 - H 6 1.98866 -0.69759 24(v),9(v),22(g),10(v) 7. CR ( 1) C 1 1.99864 -11.01263 14(v),17(v),18(v),22(g) 25(v),26(v) 8. CR ( 1) C 2 1.99864 -11.01263 10(v),19(v),20(v),22(g) 23(v),24(v) 9. RY*( 1) C 1 0.00361 1.28160 10. RY*( 2) C 1 0.00166 0.95087 11. RY*( 3) C 1 0.00002 1.62602 12. RY*( 4) C 1 0.00000 1.01862 13. RY*( 1) C 2 0.00361 1.28160 14. RY*( 2) C 2 0.00166 0.95087 15. RY*( 3) C 2 0.00002 1.62602 16. RY*( 4) C 2 0.00000 1.01862 17. RY*( 1) H 3 0.00068 0.92852 18. RY*( 1) H 4 0.00068 0.92851 19. RY*( 1) H 5 0.00068 0.92852 20. RY*( 1) H 6 0.00068 0.92851 21. BD*( 1) C 1 - C 2 0.00000 0.21195 22. BD*( 2) C 1 - C 2 0.00720 0.95064 23. BD*( 1) C 1 - H 3 0.00831 0.69392 24. BD*( 1) C 1 - H 4 0.00830 0.69393 25. BD*( 1) C 2 - H 5 0.00831 0.69392 26. BD*( 1) C 2 - H 6 0.00830 0.69393 ------------------------------- Total Lewis 15.94629 ( 99.6643%) Valence non-Lewis 0.04042 ( 0.2526%) Rydberg non-Lewis 0.01328 ( 0.0830%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007213 -0.000002260 -0.004817465 2 6 -0.000007213 0.000000282 0.004817465 3 1 -0.013041767 0.000001237 0.011637851 4 1 0.013039112 0.000000525 0.011640155 5 1 0.013041767 0.000000930 -0.011637851 6 1 -0.013039112 -0.000000713 -0.011640155 ------------------------------------------------------------------- Cartesian Forces: Max 0.013041767 RMS 0.008394753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018460541 RMS 0.010250194 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60481 R2 0.00000 0.33875 R3 0.00000 0.00000 0.33875 R4 0.00000 0.00000 0.00000 0.33875 R5 0.00000 0.00000 0.00000 0.00000 0.33875 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.60481 RFO step: Lambda=-4.29738809D-03 EMin= 3.06874503D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03606737 RMS(Int)= 0.00026487 Iteration 2 RMS(Cart)= 0.00029914 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01846 0.00000 -0.03031 -0.03031 2.47531 R2 2.07542 -0.01726 0.00000 -0.05032 -0.05032 2.02510 R3 2.07542 -0.01726 0.00000 -0.05032 -0.05032 2.02510 R4 2.07542 -0.01726 0.00000 -0.05032 -0.05032 2.02510 R5 2.07542 -0.01726 0.00000 -0.05032 -0.05032 2.02510 A1 2.14180 -0.00190 0.00000 -0.01154 -0.01154 2.13026 A2 2.14183 -0.00190 0.00000 -0.01157 -0.01157 2.13026 A3 1.99956 0.00380 0.00000 0.02311 0.02311 2.02267 A4 2.14180 -0.00190 0.00000 -0.01154 -0.01154 2.13026 A5 2.14183 -0.00190 0.00000 -0.01157 -0.01157 2.13026 A6 1.99956 0.00380 0.00000 0.02311 0.02311 2.02267 D1 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D2 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.018461 0.000450 NO RMS Force 0.010250 0.000300 NO Maximum Displacement 0.062124 0.001800 NO RMS Displacement 0.036004 0.001200 NO Predicted change in Energy=-2.175870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 -0.000009 0.008019 2 6 0 -0.000007 -0.000003 1.317897 3 1 0 0.908269 0.000010 -0.560722 4 1 0 -0.908240 -0.000024 -0.560742 5 1 0 -0.908269 -0.000014 1.886638 6 1 0 0.908240 0.000018 1.886658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309878 0.000000 3 H 1.071637 2.086666 0.000000 4 H 1.071635 2.086665 1.816509 0.000000 5 H 2.086666 1.071637 3.047849 2.447380 0.000000 6 H 2.086665 1.071635 2.447380 3.047846 1.816509 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654939 0.000000 -0.000001 2 6 0 -0.654939 0.000000 0.000000 3 1 0 1.223691 -0.908254 0.000004 4 1 0 1.223689 0.908255 0.000003 5 1 0 -1.223691 0.908254 0.000002 6 1 0 -1.223689 -0.908255 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 151.9696856 30.9455788 25.7102101 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.8436122069 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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. 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=882279. SCF Done: E(RHF) = -77.6009392070 A.U. after 10 cycles Convg = 0.9088D-09 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000818 0.000000805 -0.005774688 2 6 -0.000000818 0.000000243 0.005774688 3 1 0.001582241 -0.000000356 -0.000562343 4 1 -0.001583081 -0.000000337 -0.000562982 5 1 -0.001582241 -0.000000243 0.000562343 6 1 0.001583081 -0.000000111 0.000562982 ------------------------------------------------------------------- Cartesian Forces: Max 0.005774688 RMS 0.002081395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006900013 RMS 0.001984764 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.95D-03 DEPred=-2.18D-03 R= 8.97D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3741D-01 Trust test= 8.97D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65954 R2 0.02617 0.34466 R3 0.02618 0.00591 0.34467 R4 0.02617 0.00591 0.00591 0.34466 R5 0.02618 0.00591 0.00592 0.00591 0.34467 A1 0.00074 -0.00092 -0.00092 -0.00092 -0.00092 A2 0.00075 -0.00092 -0.00092 -0.00092 -0.00092 A3 -0.00149 0.00184 0.00184 0.00184 0.00184 A4 0.00074 -0.00092 -0.00092 -0.00092 -0.00092 A5 0.00075 -0.00092 -0.00092 -0.00092 -0.00092 A6 -0.00149 0.00184 0.00184 0.00184 0.00184 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15976 A2 -0.00024 0.15976 A3 0.00047 0.00047 0.15905 A4 -0.00024 -0.00024 0.00047 0.15976 A5 -0.00024 -0.00024 0.00047 -0.00024 0.15976 A6 0.00047 0.00047 -0.00095 0.00047 0.00047 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15905 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03069 0.03069 0.03069 0.15693 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.35368 0.66849 RFO step: Lambda=-4.65563126D-05 EMin= 3.06874502D-02 Quartic linear search produced a step of -0.09893. Iteration 1 RMS(Cart)= 0.00361857 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47531 0.00690 0.00300 0.00683 0.00983 2.48514 R2 2.02510 0.00164 0.00498 -0.00155 0.00343 2.02853 R3 2.02510 0.00164 0.00498 -0.00154 0.00343 2.02853 R4 2.02510 0.00164 0.00498 -0.00155 0.00343 2.02853 R5 2.02510 0.00164 0.00498 -0.00154 0.00343 2.02853 A1 2.13026 -0.00025 0.00114 -0.00284 -0.00170 2.12856 A2 2.13026 -0.00025 0.00114 -0.00284 -0.00170 2.12856 A3 2.02267 0.00049 -0.00229 0.00569 0.00340 2.02607 A4 2.13026 -0.00025 0.00114 -0.00284 -0.00170 2.12856 A5 2.13026 -0.00025 0.00114 -0.00284 -0.00170 2.12856 A6 2.02267 0.00049 -0.00229 0.00569 0.00340 2.02607 D1 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.006900 0.000450 NO RMS Force 0.001985 0.000300 NO Maximum Displacement 0.004915 0.001800 NO RMS Displacement 0.003617 0.001200 NO Predicted change in Energy=-4.857317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 -0.000005 0.005418 2 6 0 -0.000007 0.000000 1.320498 3 1 0 0.910775 0.000008 -0.562740 4 1 0 -0.910748 -0.000026 -0.562760 5 1 0 -0.910775 -0.000015 1.888656 6 1 0 0.910748 0.000016 1.888676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315080 0.000000 3 H 1.073453 2.091915 0.000000 4 H 1.073453 2.091915 1.821523 0.000000 5 H 2.091915 1.073453 3.054076 2.451415 0.000000 6 H 2.091915 1.073453 2.451415 3.054076 1.821523 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657540 0.000000 0.000000 2 6 0 -0.657540 0.000000 0.000000 3 1 0 1.225708 0.910761 0.000001 4 1 0 1.225708 -0.910761 0.000002 5 1 0 -1.225708 -0.910761 0.000001 6 1 0 -1.225708 0.910761 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 151.1342486 30.7537807 25.5539057 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7477311746 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=882279. SCF Done: E(RHF) = -77.6009873703 A.U. after 11 cycles Convg = 0.8351D-09 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000138 -0.000000239 0.000190037 2 6 0.000000138 -0.000000292 -0.000190037 3 1 0.000231896 0.000000078 0.000076054 4 1 -0.000231830 0.000000175 0.000076042 5 1 -0.000231896 0.000000083 -0.000076054 6 1 0.000231830 0.000000196 -0.000076042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231896 RMS 0.000131319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000342134 RMS 0.000164793 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.82D-05 DEPred=-4.86D-05 R= 9.92D-01 SS= 1.41D+00 RLast= 1.34D-02 DXNew= 5.6746D-01 4.0075D-02 Trust test= 9.92D-01 RLast= 1.34D-02 DXMaxT set to 3.37D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.72132 R2 0.02817 0.34383 R3 0.02818 0.00509 0.34384 R4 0.02817 0.00508 0.00509 0.34383 R5 0.02818 0.00509 0.00509 0.00509 0.34384 A1 0.01153 0.00128 0.00129 0.00128 0.00129 A2 0.01154 0.00128 0.00129 0.00128 0.00129 A3 -0.02307 -0.00257 -0.00257 -0.00257 -0.00257 A4 0.01153 0.00128 0.00129 0.00128 0.00129 A5 0.01154 0.00128 0.00129 0.00128 0.00129 A6 -0.02307 -0.00257 -0.00257 -0.00257 -0.00257 D1 0.00003 0.00001 0.00001 0.00001 0.00001 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 A1 A2 A3 A4 A5 A1 0.15890 A2 -0.00110 0.15890 A3 0.00220 0.00220 0.15559 A4 -0.00110 -0.00110 0.00220 0.15890 A5 -0.00110 -0.00110 0.00220 -0.00110 0.15890 A6 0.00220 0.00220 -0.00441 0.00220 0.00220 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15559 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03069 0.03069 0.03069 0.14390 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.35058 0.73272 RFO step: Lambda=-1.72241846D-06 EMin= 3.06874503D-02 Quartic linear search produced a step of 0.01474. Iteration 1 RMS(Cart)= 0.00100058 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48514 -0.00034 0.00014 -0.00053 -0.00039 2.48475 R2 2.02853 0.00016 0.00005 0.00045 0.00050 2.02904 R3 2.02853 0.00016 0.00005 0.00045 0.00050 2.02904 R4 2.02853 0.00016 0.00005 0.00045 0.00050 2.02904 R5 2.02853 0.00016 0.00005 0.00045 0.00050 2.02904 A1 2.12856 -0.00013 -0.00003 -0.00083 -0.00085 2.12771 A2 2.12856 -0.00013 -0.00003 -0.00083 -0.00085 2.12771 A3 2.02607 0.00025 0.00005 0.00165 0.00170 2.02777 A4 2.12856 -0.00013 -0.00003 -0.00083 -0.00085 2.12771 A5 2.12856 -0.00013 -0.00003 -0.00083 -0.00085 2.12771 A6 2.02607 0.00025 0.00005 0.00165 0.00170 2.02777 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-8.694260D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3151 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0735 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.0735 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0735 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 121.9575 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.9575 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 116.085 -DE/DX = 0.0003 ! ! A4 A(1,2,5) 121.9575 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 121.9575 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 116.085 -DE/DX = 0.0003 ! ! D1 D(3,1,2,5) 180.0002 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0001 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 -0.000005 0.005418 2 6 0 -0.000007 0.000000 1.320498 3 1 0 0.910775 0.000008 -0.562740 4 1 0 -0.910748 -0.000026 -0.562760 5 1 0 -0.910775 -0.000015 1.888656 6 1 0 0.910748 0.000016 1.888676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315080 0.000000 3 H 1.073453 2.091915 0.000000 4 H 1.073453 2.091915 1.821523 0.000000 5 H 2.091915 1.073453 3.054076 2.451415 0.000000 6 H 2.091915 1.073453 2.451415 3.054076 1.821523 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657540 0.000000 0.000000 2 6 0 -0.657540 0.000000 0.000000 3 1 0 1.225708 0.910761 0.000001 4 1 0 1.225708 -0.910761 0.000002 5 1 0 -1.225708 -0.910761 0.000001 6 1 0 -1.225708 0.910761 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 151.1342486 30.7537807 25.5539057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16616 -11.16595 -1.03821 -0.78900 -0.64656 Alpha occ. eigenvalues -- -0.59111 -0.49890 -0.37970 Alpha virt. eigenvalues -- 0.18659 0.29893 0.31320 0.34372 0.43948 Alpha virt. eigenvalues -- 0.54549 0.87051 0.92544 0.99042 1.08019 Alpha virt. eigenvalues -- 1.11666 1.12868 1.32609 1.35665 1.41210 Alpha virt. eigenvalues -- 1.64499 1.66307 1.97380 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.16616 -11.16595 -1.03821 -0.78900 -0.64656 1 1 C 1S 0.69758 0.69791 -0.16681 -0.12773 0.00000 2 2S 0.06538 0.07106 0.18319 0.13114 0.00000 3 2PX 0.00169 -0.00207 -0.11040 0.14364 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.28008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03148 -0.06768 0.36827 0.41806 0.00000 7 3PX -0.00442 0.01560 -0.01578 0.06353 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.19330 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.69758 -0.69791 -0.16681 0.12773 0.00000 11 2S 0.06538 -0.07106 0.18319 -0.13114 0.00000 12 2PX -0.00169 -0.00207 0.11040 0.14364 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.28008 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.03148 0.06768 0.36827 -0.41806 0.00000 16 3PX 0.00442 0.01560 0.01578 0.06353 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.19330 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 H 1S -0.00180 -0.00028 0.07772 0.13833 0.14667 20 2S 0.00969 0.00806 0.00395 0.06681 0.10791 21 4 H 1S -0.00180 -0.00028 0.07772 0.13833 -0.14667 22 2S 0.00969 0.00806 0.00395 0.06681 -0.10791 23 5 H 1S -0.00180 0.00028 0.07772 -0.13833 -0.14667 24 2S 0.00969 -0.00806 0.00395 -0.06681 -0.10791 25 6 H 1S -0.00180 0.00028 0.07772 -0.13833 0.14667 26 2S 0.00969 -0.00806 0.00395 -0.06681 0.10791 6 7 8 9 10 O O O V V Eigenvalues -- -0.59111 -0.49890 -0.37970 0.18659 0.29893 1 1 C 1S 0.00833 0.00000 0.00000 0.00000 -0.09063 2 2S -0.02163 0.00000 0.00000 0.00000 0.03103 3 2PX 0.36464 0.00000 0.00000 0.00000 0.12963 4 2PY 0.00000 0.26070 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.32177 0.30231 0.00000 6 3S 0.02844 0.00000 0.00000 0.00000 1.39744 7 3PX 0.22149 0.00000 0.00000 0.00000 0.63366 8 3PY 0.00000 0.27713 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.37233 0.76205 0.00000 10 2 C 1S 0.00833 0.00000 0.00000 0.00000 -0.09063 11 2S -0.02163 0.00000 0.00000 0.00000 0.03103 12 2PX -0.36464 0.00000 0.00000 0.00000 -0.12963 13 2PY 0.00000 -0.26070 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.32177 -0.30231 0.00000 15 3S 0.02844 0.00000 0.00000 0.00000 1.39744 16 3PX -0.22149 0.00000 0.00000 0.00000 -0.63366 17 3PY 0.00000 -0.27713 0.00000 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.37233 -0.76205 0.00000 19 3 H 1S 0.11944 0.17963 0.00000 0.00000 -0.01566 20 2S 0.11000 0.15675 0.00000 0.00000 -0.96470 21 4 H 1S 0.11944 -0.17963 0.00000 0.00000 -0.01566 22 2S 0.11000 -0.15675 0.00000 0.00000 -0.96470 23 5 H 1S 0.11944 0.17963 0.00000 0.00000 -0.01566 24 2S 0.11000 0.15675 0.00000 0.00000 -0.96470 25 6 H 1S 0.11944 -0.17963 0.00000 0.00000 -0.01566 26 2S 0.11000 -0.15675 0.00000 0.00000 -0.96470 11 12 13 14 15 V V V V V Eigenvalues -- 0.31320 0.34372 0.43948 0.54549 0.87051 1 1 C 1S 0.00000 -0.12102 0.00000 -0.09288 0.01755 2 2S 0.00000 0.04530 0.00000 -0.00641 0.11407 3 2PX 0.00000 0.08914 0.00000 -0.14275 -0.64234 4 2PY -0.21816 0.00000 0.23839 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.62080 0.00000 2.70037 0.41922 7 3PX 0.00000 0.30767 0.00000 -2.65890 1.04062 8 3PY -0.80212 0.00000 1.66845 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 0.12102 0.00000 0.09288 0.01755 11 2S 0.00000 -0.04530 0.00000 0.00641 0.11407 12 2PX 0.00000 0.08914 0.00000 -0.14275 0.64234 13 2PY -0.21816 0.00000 -0.23839 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 -1.62080 0.00000 -2.70037 0.41922 16 3PX 0.00000 0.30767 0.00000 -2.65890 -1.04062 17 3PY -0.80212 0.00000 -1.66845 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 H 1S 0.05193 -0.02156 0.04106 0.07095 -0.13106 20 2S 1.00604 -1.00410 -1.40735 0.43523 -0.13084 21 4 H 1S -0.05193 -0.02156 -0.04106 0.07095 -0.13106 22 2S -1.00604 -1.00410 1.40735 0.43523 -0.13084 23 5 H 1S -0.05193 0.02156 0.04106 -0.07095 -0.13106 24 2S -1.00604 1.00410 -1.40735 -0.43523 -0.13084 25 6 H 1S 0.05193 0.02156 -0.04106 -0.07095 -0.13106 26 2S 1.00604 1.00410 1.40735 -0.43523 -0.13084 16 17 18 19 20 V V V V V Eigenvalues -- 0.92544 0.99042 1.08019 1.11666 1.12868 1 1 C 1S 0.00000 0.00000 0.00000 0.09414 0.03722 2 2S 0.00000 0.00000 0.00000 0.00556 0.37285 3 2PX 0.00000 0.00000 0.00000 0.56608 -0.19630 4 2PY -0.42647 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.76299 -0.79673 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.39708 -0.49202 7 3PX 0.00000 0.00000 0.00000 -0.44219 -0.08576 8 3PY 0.70203 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.58054 0.95042 0.00000 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 -0.09414 0.03722 11 2S 0.00000 0.00000 0.00000 -0.00556 0.37285 12 2PX 0.00000 0.00000 0.00000 0.56608 0.19630 13 2PY -0.42647 0.00000 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.76299 0.79673 0.00000 0.00000 15 3S 0.00000 0.00000 0.00000 0.39708 -0.49202 16 3PX 0.00000 0.00000 0.00000 -0.44219 0.08576 17 3PY 0.70203 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.00000 -0.58054 -0.95042 0.00000 0.00000 19 3 H 1S -0.44082 0.00000 0.00000 0.47029 0.60308 20 2S 0.02395 0.00000 0.00000 -0.09707 -0.21360 21 4 H 1S 0.44082 0.00000 0.00000 0.47029 0.60308 22 2S -0.02395 0.00000 0.00000 -0.09707 -0.21360 23 5 H 1S 0.44082 0.00000 0.00000 -0.47029 0.60308 24 2S -0.02395 0.00000 0.00000 0.09707 -0.21360 25 6 H 1S -0.44082 0.00000 0.00000 -0.47029 0.60308 26 2S 0.02395 0.00000 0.00000 0.09707 -0.21360 21 22 23 24 25 V V V V V Eigenvalues -- 1.32609 1.35665 1.41210 1.64499 1.66307 1 1 C 1S 0.00000 0.00000 0.02248 0.00000 0.03315 2 2S 0.00000 0.00000 -0.13424 0.00000 -1.19943 3 2PX 0.00000 0.00000 -0.73730 0.00000 -0.17863 4 2PY -0.82911 -0.68915 0.00000 -0.29469 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.34304 0.00001 1.66343 7 3PX 0.00000 0.00000 1.31845 0.00000 0.35166 8 3PY 1.89185 0.84945 0.00000 2.51258 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 0.00000 -0.02248 0.00000 0.03315 11 2S 0.00000 0.00000 0.13424 0.00000 -1.19943 12 2PX 0.00000 0.00000 -0.73730 0.00000 0.17863 13 2PY 0.82911 -0.68915 0.00000 0.29469 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 0.00000 0.34304 0.00001 1.66343 16 3PX 0.00000 0.00000 1.31845 0.00000 -0.35166 17 3PY -1.89185 0.84945 0.00000 -2.51258 0.00001 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 H 1S 0.28122 0.47825 0.46453 -0.69670 0.20932 20 2S -1.08429 -0.89377 -0.76130 -0.60555 -0.67787 21 4 H 1S -0.28122 -0.47825 0.46453 0.69670 0.20932 22 2S 1.08429 0.89377 -0.76130 0.60554 -0.67787 23 5 H 1S 0.28122 -0.47825 -0.46453 -0.69670 0.20932 24 2S -1.08429 0.89377 0.76130 -0.60555 -0.67787 25 6 H 1S -0.28122 0.47825 -0.46453 0.69670 0.20932 26 2S 1.08429 -0.89377 0.76130 0.60554 -0.67787 26 V Eigenvalues -- 1.97380 1 1 C 1S -0.00089 2 2S -1.41840 3 2PX 0.10397 4 2PY 0.00000 5 2PZ 0.00000 6 3S 3.91915 7 3PX -1.18465 8 3PY 0.00000 9 3PZ 0.00000 10 2 C 1S 0.00089 11 2S 1.41840 12 2PX 0.10397 13 2PY 0.00000 14 2PZ 0.00000 15 3S -3.91915 16 3PX -1.18465 17 3PY 0.00000 18 3PZ 0.00000 19 3 H 1S -0.11306 20 2S -0.35553 21 4 H 1S -0.11306 22 2S -0.35553 23 5 H 1S 0.11306 24 2S 0.35553 25 6 H 1S 0.11306 26 2S 0.35553 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.03581 2 2S 0.09544 0.12110 3 2PX 0.00568 -0.01863 0.33158 4 2PY 0.00000 0.00000 0.00000 0.29282 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20707 6 3S -0.36758 0.22961 0.05970 0.00000 0.00000 7 3PX 0.00834 0.00294 0.18318 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25278 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23961 10 2 C 1S 0.02225 -0.03595 0.08485 0.00000 0.00000 11 2S -0.03595 0.03210 -0.09338 0.00000 0.00000 12 2PX -0.08485 0.09338 -0.24904 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.02096 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.20707 15 3S 0.03497 0.02954 -0.18106 0.00000 0.00000 16 3PX 0.00276 0.03482 -0.14681 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 -0.03622 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.23961 19 3 H 1S -0.06218 0.05931 0.10968 0.17582 0.00000 20 2S 0.00822 0.01662 0.09854 0.14218 0.00000 21 4 H 1S -0.06218 0.05931 0.10968 -0.17582 0.00000 22 2S 0.00822 0.01662 0.09854 -0.14218 0.00000 23 5 H 1S 0.00929 -0.01317 0.03020 0.01150 0.00000 24 2S 0.01986 -0.02071 0.06022 0.02128 0.00000 25 6 H 1S 0.00929 -0.01317 0.03020 -0.01150 0.00000 26 2S 0.01986 -0.02071 0.06022 -0.02128 0.00000 6 7 8 9 10 6 3S 0.63355 7 3PX 0.05226 0.10721 8 3PY 0.00000 0.00000 0.22834 9 3PZ 0.00000 0.00000 0.00000 0.27727 10 2 C 1S 0.03497 -0.00276 0.00000 0.00000 2.03581 11 2S 0.02954 -0.03482 0.00000 0.00000 0.09544 12 2PX 0.18106 -0.14681 0.00000 0.00000 -0.00568 13 2PY 0.00000 0.00000 -0.03622 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.23961 0.00000 15 3S -0.08387 -0.04976 0.00000 0.00000 -0.36758 16 3PX 0.04976 -0.09009 0.00000 0.00000 -0.00834 17 3PY 0.00000 0.00000 -0.07887 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.27727 0.00000 19 3 H 1S 0.17985 0.06804 0.15626 0.00000 0.00929 20 2S 0.06332 0.05726 0.12860 0.00000 0.01986 21 4 H 1S 0.17985 0.06804 -0.15626 0.00000 0.00929 22 2S 0.06332 0.05726 -0.12860 0.00000 0.01986 23 5 H 1S -0.05154 0.03291 0.04286 0.00000 -0.06218 24 2S -0.04622 0.03978 0.04516 0.00000 0.00822 25 6 H 1S -0.05154 0.03291 -0.04286 0.00000 -0.06218 26 2S -0.04622 0.03978 -0.04516 0.00000 0.00822 11 12 13 14 15 11 2S 0.12110 12 2PX 0.01863 0.33158 13 2PY 0.00000 0.00000 0.29282 14 2PZ 0.00000 0.00000 0.00000 0.20707 15 3S 0.22961 -0.05970 0.00000 0.00000 0.63355 16 3PX -0.00294 0.18318 0.00000 0.00000 -0.05226 17 3PY 0.00000 0.00000 0.25278 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.23961 0.00000 19 3 H 1S -0.01317 -0.03020 -0.01150 0.00000 -0.05154 20 2S -0.02071 -0.06022 -0.02128 0.00000 -0.04622 21 4 H 1S -0.01317 -0.03020 0.01150 0.00000 -0.05154 22 2S -0.02071 -0.06022 0.02128 0.00000 -0.04622 23 5 H 1S 0.05931 -0.10968 -0.17582 0.00000 0.17985 24 2S 0.01662 -0.09854 -0.14218 0.00000 0.06332 25 6 H 1S 0.05931 -0.10968 0.17582 0.00000 0.17985 26 2S 0.01662 -0.09854 0.14218 0.00000 0.06332 16 17 18 19 20 16 3PX 0.10721 17 3PY 0.00000 0.22834 18 3PZ 0.00000 0.00000 0.27727 19 3 H 1S -0.03291 -0.04286 0.00000 0.18644 20 2S -0.03978 -0.04516 0.00000 0.13330 0.10591 21 4 H 1S -0.03291 0.04286 0.00000 -0.02866 -0.04263 22 2S -0.03978 0.04516 0.00000 -0.04263 -0.03895 23 5 H 1S -0.06804 -0.15626 0.00000 0.02386 0.03303 24 2S -0.05726 -0.12860 0.00000 0.03303 0.04121 25 6 H 1S -0.06804 0.15626 0.00000 -0.01915 -0.01628 26 2S -0.05726 0.12860 0.00000 -0.01628 -0.01049 21 22 23 24 25 21 4 H 1S 0.18644 22 2S 0.13330 0.10591 23 5 H 1S -0.01915 -0.01628 0.18644 24 2S -0.01628 -0.01049 0.13330 0.10591 25 6 H 1S 0.02386 0.03303 -0.02866 -0.04263 0.18644 26 2S 0.03303 0.04121 -0.04263 -0.03895 0.13330 26 26 2S 0.10591 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.03581 2 2S 0.01827 0.12110 3 2PX 0.00000 0.00000 0.33158 4 2PY 0.00000 0.00000 0.00000 0.29282 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20707 6 3S -0.06628 0.17481 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09690 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13371 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12675 10 2 C 1S 0.00000 -0.00028 -0.00181 0.00000 0.00000 11 2S -0.00028 0.00400 0.01883 0.00000 0.00000 12 2PX -0.00181 0.01883 0.07103 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00152 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.01503 15 3S 0.00195 0.00879 0.03977 0.00000 0.00000 16 3PX 0.00033 0.01775 0.02775 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 -0.00723 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.04785 19 3 H 1S -0.00129 0.01212 0.01771 0.04551 0.00000 20 2S 0.00068 0.00680 0.01230 0.02844 0.00000 21 4 H 1S -0.00129 0.01212 0.01771 0.04551 0.00000 22 2S 0.00068 0.00680 0.01230 0.02844 0.00000 23 5 H 1S 0.00000 -0.00003 -0.00015 -0.00003 0.00000 24 2S 0.00021 -0.00159 -0.00447 -0.00076 0.00000 25 6 H 1S 0.00000 -0.00003 -0.00015 -0.00003 0.00000 26 2S 0.00021 -0.00159 -0.00447 -0.00076 0.00000 6 7 8 9 10 6 3S 0.63355 7 3PX 0.00000 0.10721 8 3PY 0.00000 0.00000 0.22834 9 3PZ 0.00000 0.00000 0.00000 0.27727 10 2 C 1S 0.00195 0.00033 0.00000 0.00000 2.03581 11 2S 0.00879 0.01775 0.00000 0.00000 0.01827 12 2PX 0.03977 0.02775 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 -0.00723 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.04785 0.00000 15 3S -0.04581 0.02989 0.00000 0.00000 -0.06628 16 3PX 0.02989 0.01031 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 -0.04308 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.15144 0.00000 19 3 H 1S 0.06216 0.01822 0.06708 0.00000 0.00000 20 2S 0.04286 0.01780 0.06408 0.00000 0.00021 21 4 H 1S 0.06216 0.01822 0.06708 0.00000 0.00000 22 2S 0.04286 0.01780 0.06408 0.00000 0.00021 23 5 H 1S -0.00284 -0.00465 -0.00293 0.00000 -0.00129 24 2S -0.01052 -0.01378 -0.00757 0.00000 0.00068 25 6 H 1S -0.00284 -0.00465 -0.00293 0.00000 -0.00129 26 2S -0.01052 -0.01378 -0.00757 0.00000 0.00068 11 12 13 14 15 11 2S 0.12110 12 2PX 0.00000 0.33158 13 2PY 0.00000 0.00000 0.29282 14 2PZ 0.00000 0.00000 0.00000 0.20707 15 3S 0.17481 0.00000 0.00000 0.00000 0.63355 16 3PX 0.00000 0.09690 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.13371 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.12675 0.00000 19 3 H 1S -0.00003 -0.00015 -0.00003 0.00000 -0.00284 20 2S -0.00159 -0.00447 -0.00076 0.00000 -0.01052 21 4 H 1S -0.00003 -0.00015 -0.00003 0.00000 -0.00284 22 2S -0.00159 -0.00447 -0.00076 0.00000 -0.01052 23 5 H 1S 0.01212 0.01771 0.04551 0.00000 0.06216 24 2S 0.00680 0.01230 0.02844 0.00000 0.04286 25 6 H 1S 0.01212 0.01771 0.04551 0.00000 0.06216 26 2S 0.00680 0.01230 0.02844 0.00000 0.04286 16 17 18 19 20 16 3PX 0.10721 17 3PY 0.00000 0.22834 18 3PZ 0.00000 0.00000 0.27727 19 3 H 1S -0.00465 -0.00293 0.00000 0.18644 20 2S -0.01378 -0.00757 0.00000 0.08610 0.10591 21 4 H 1S -0.00465 -0.00293 0.00000 -0.00018 -0.00460 22 2S -0.01378 -0.00757 0.00000 -0.00460 -0.01316 23 5 H 1S 0.01822 0.06708 0.00000 0.00000 0.00014 24 2S 0.01780 0.06408 0.00000 0.00014 0.00195 25 6 H 1S 0.01822 0.06708 0.00000 0.00000 -0.00041 26 2S 0.01780 0.06408 0.00000 -0.00041 -0.00147 21 22 23 24 25 21 4 H 1S 0.18644 22 2S 0.08610 0.10591 23 5 H 1S 0.00000 -0.00041 0.18644 24 2S -0.00041 -0.00147 0.08610 0.10591 25 6 H 1S 0.00000 0.00014 -0.00018 -0.00460 0.18644 26 2S 0.00014 0.00195 -0.00460 -0.01316 0.08610 26 26 2S 0.10591 Gross orbital populations: 1 1 1 C 1S 1.98718 2 2S 0.39786 3 2PX 0.63481 4 2PY 0.56713 5 2PZ 0.39670 6 3S 0.96000 7 3PX 0.32532 8 3PY 0.55307 9 3PZ 0.60330 10 2 C 1S 1.98718 11 2S 0.39786 12 2PX 0.63481 13 2PY 0.56713 14 2PZ 0.39670 15 3S 0.96000 16 3PX 0.32532 17 3PY 0.55307 18 3PZ 0.60330 19 3 H 1S 0.47839 20 2S 0.30892 21 4 H 1S 0.47839 22 2S 0.30892 23 5 H 1S 0.47839 24 2S 0.30892 25 6 H 1S 0.47839 26 2S 0.30892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203068 0.531601 0.394468 0.394467 -0.049114 -0.049114 2 C 0.531601 5.203068 -0.049114 -0.049114 0.394468 0.394467 3 H 0.394468 -0.049114 0.464551 -0.022529 0.002231 -0.002295 4 H 0.394467 -0.049114 -0.022529 0.464551 -0.002295 0.002231 5 H -0.049114 0.394468 0.002231 -0.002295 0.464551 -0.022529 6 H -0.049114 0.394467 -0.002295 0.002231 -0.022529 0.464551 Mulliken atomic charges: 1 1 C -0.425376 2 C -0.425376 3 H 0.212688 4 H 0.212688 5 H 0.212688 6 H 0.212688 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 81.6074 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= -12.0882 YY= -12.3325 ZZ= -15.6222 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2594 YY= 1.0151 ZZ= -2.2746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.1280 YYYY= -24.7578 ZZZZ= -16.3207 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.2792 XXZZ= -14.5607 YYZZ= -7.4652 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.374773117462D+01 E-N=-2.475738501561D+02 KE= 7.742760426241D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.166156 15.869974 2 O -11.165952 15.868528 3 O -1.038214 1.531161 4 O -0.789004 1.242150 5 O -0.646555 0.923779 6 O -0.591112 1.264450 7 O -0.498903 1.040263 8 O -0.379698 0.973497 9 V 0.186590 1.102455 10 V 0.298932 0.915806 11 V 0.313199 0.858164 12 V 0.343717 1.149594 13 V 0.439480 0.953542 14 V 0.545486 1.247954 15 V 0.870508 1.901817 16 V 0.925437 1.816126 17 V 0.990420 2.567519 18 V 1.080186 2.829610 19 V 1.116660 2.843316 20 V 1.128678 2.160438 21 V 1.326092 3.332644 22 V 1.356646 3.077406 23 V 1.412098 3.400596 24 V 1.644987 2.431387 25 V 1.663065 3.209253 26 V 1.973804 3.329507 Total kinetic energy from orbitals= 7.742760426241D+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: Ethene Opt Storage needed: 2186 in NPA, 2827 in NBO ( 33554298 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99859 -11.00007 2 C 1 S Val( 2S) 1.03738 -0.22102 3 C 1 S Ryd( 3S) 0.00136 1.69325 4 C 1 px Val( 2p) 1.15795 -0.05319 5 C 1 px Ryd( 3p) 0.00530 0.89979 6 C 1 py Val( 2p) 1.22158 -0.03172 7 C 1 py Ryd( 3p) 0.00384 1.28982 8 C 1 pz Val( 2p) 0.99771 -0.07065 9 C 1 pz Ryd( 3p) 0.00229 1.00940 10 C 2 S Cor( 1S) 1.99859 -11.00007 11 C 2 S Val( 2S) 1.03738 -0.22102 12 C 2 S Ryd( 3S) 0.00136 1.69325 13 C 2 px Val( 2p) 1.15795 -0.05319 14 C 2 px Ryd( 3p) 0.00530 0.89979 15 C 2 py Val( 2p) 1.22158 -0.03172 16 C 2 py Ryd( 3p) 0.00384 1.28982 17 C 2 pz Val( 2p) 0.99771 -0.07065 18 C 2 pz Ryd( 3p) 0.00229 1.00940 19 H 3 S Val( 1S) 0.78624 0.17064 20 H 3 S Ryd( 2S) 0.00076 0.90665 21 H 4 S Val( 1S) 0.78624 0.17064 22 H 4 S Ryd( 2S) 0.00076 0.90665 23 H 5 S Val( 1S) 0.78624 0.17064 24 H 5 S Ryd( 2S) 0.00076 0.90665 25 H 6 S Val( 1S) 0.78624 0.17064 26 H 6 S Ryd( 2S) 0.00076 0.90665 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.42601 1.99859 4.41461 0.01280 6.42601 C 2 -0.42601 1.99859 4.41461 0.01280 6.42601 H 3 0.21300 0.00000 0.78624 0.00076 0.78700 H 4 0.21300 0.00000 0.78624 0.00076 0.78700 H 5 0.21300 0.00000 0.78624 0.00076 0.78700 H 6 0.21300 0.00000 0.78624 0.00076 0.78700 ======================================================================= * Total * 0.00000 3.99718 11.97417 0.02865 16.00000 Natural Population -------------------------------------------------------- Core 3.99718 ( 99.9296% of 4) Valence 11.97417 ( 99.7847% of 12) Natural Minimal Basis 15.97135 ( 99.8210% of 16) Natural Rydberg Basis 0.02865 ( 0.1790% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.38)3p( 0.01) C 2 [core]2S( 1.04)2p( 3.38)3p( 0.01) H 3 1S( 0.79) H 4 1S( 0.79) H 5 1S( 0.79) H 6 1S( 0.79) 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 15.94446 0.05554 2 6 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 3.99720 ( 99.930% of 4) Valence Lewis 11.94726 ( 99.561% of 12) ================== ============================ Total Lewis 15.94446 ( 99.653% of 16) ----------------------------------------------------- Valence non-Lewis 0.04198 ( 0.262% of 16) Rydberg non-Lewis 0.01356 ( 0.085% of 16) ================== ============================ Total non-Lewis 0.05554 ( 0.347% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0479 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0479 2. (1.99340) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 39.07%)p 1.56( 60.93%) 0.0001 0.6244 0.0277 -0.7784 -0.0590 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 39.07%)p 1.56( 60.93%) 0.0001 0.6244 0.0277 0.7784 0.0590 0.0000 0.0000 0.0000 0.0000 3. (1.98847) BD ( 1) C 1 - H 3 ( 60.72%) 0.7792* C 1 s( 30.50%)p 2.28( 69.50%) -0.0002 0.5521 -0.0121 0.4413 0.0154 0.7070 -0.0119 0.0000 0.0000 ( 39.28%) 0.6268* H 3 s(100.00%) 1.0000 0.0005 4. (1.98847) BD ( 1) C 1 - H 4 ( 60.72%) 0.7792* C 1 s( 30.50%)p 2.28( 69.50%) -0.0002 0.5521 -0.0121 0.4413 0.0154 -0.7070 0.0119 0.0000 0.0000 ( 39.28%) 0.6268* H 4 s(100.00%) 1.0000 0.0005 5. (1.98847) BD ( 1) C 2 - H 5 ( 60.72%) 0.7792* C 2 s( 30.50%)p 2.28( 69.50%) -0.0002 0.5521 -0.0121 -0.4413 -0.0154 -0.7070 0.0119 0.0000 0.0000 ( 39.28%) 0.6268* H 5 s(100.00%) 1.0000 0.0005 6. (1.98847) BD ( 1) C 2 - H 6 ( 60.72%) 0.7792* C 2 s( 30.50%)p 2.28( 69.50%) -0.0002 0.5521 -0.0121 -0.4413 -0.0154 0.7070 -0.0119 0.0000 0.0000 ( 39.28%) 0.6268* H 6 s(100.00%) 1.0000 0.0005 7. (1.99860) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99860) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.00364) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0168 0.9999 0.0000 0.0000 10. (0.00161) RY*( 2) C 1 s( 12.67%)p 6.89( 87.33%) 0.0000 -0.0200 0.3555 0.0672 -0.9321 0.0000 0.0000 0.0000 0.0000 11. (0.00002) RY*( 3) C 1 s( 87.26%)p 0.15( 12.74%) 12. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00364) RY*( 1) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0168 0.9999 0.0000 0.0000 14. (0.00161) RY*( 2) C 2 s( 12.67%)p 6.89( 87.33%) 0.0000 -0.0200 0.3555 -0.0672 0.9321 0.0000 0.0000 0.0000 0.0000 15. (0.00002) RY*( 3) C 2 s( 87.26%)p 0.15( 12.74%) 16. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 17. (0.00076) RY*( 1) H 3 s(100.00%) -0.0005 1.0000 18. (0.00076) RY*( 1) H 4 s(100.00%) -0.0005 1.0000 19. (0.00076) RY*( 1) H 5 s(100.00%) -0.0005 1.0000 20. (0.00076) RY*( 1) H 6 s(100.00%) -0.0005 1.0000 21. (0.00000) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00(100.00%) ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00(100.00%) 22. (0.00829) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 39.07%)p 1.56( 60.93%) -0.0001 -0.6244 -0.0277 0.7784 0.0590 0.0000 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 39.07%)p 1.56( 60.93%) -0.0001 -0.6244 -0.0277 -0.7784 -0.0590 0.0000 0.0000 0.0000 0.0000 23. (0.00842) BD*( 1) C 1 - H 3 ( 39.28%) 0.6268* C 1 s( 30.50%)p 2.28( 69.50%) 0.0002 -0.5521 0.0121 -0.4413 -0.0154 -0.7070 0.0119 0.0000 0.0000 ( 60.72%) -0.7792* H 3 s(100.00%) -1.0000 -0.0005 24. (0.00842) BD*( 1) C 1 - H 4 ( 39.28%) 0.6268* C 1 s( 30.50%)p 2.28( 69.50%) 0.0002 -0.5521 0.0121 -0.4413 -0.0154 0.7070 -0.0119 0.0000 0.0000 ( 60.72%) -0.7792* H 4 s(100.00%) -1.0000 -0.0005 25. (0.00842) BD*( 1) C 2 - H 5 ( 39.28%) 0.6268* C 2 s( 30.50%)p 2.28( 69.50%) 0.0002 -0.5521 0.0121 0.4413 0.0154 0.7070 -0.0119 0.0000 0.0000 ( 60.72%) -0.7792* H 5 s(100.00%) -1.0000 -0.0005 26. (0.00842) BD*( 1) C 2 - H 6 ( 39.28%) 0.6268* C 2 s( 30.50%)p 2.28( 69.50%) 0.0002 -0.5521 0.0121 0.4413 0.0154 -0.7070 0.0119 0.0000 0.0000 ( 60.72%) -0.7792* H 6 s(100.00%) -1.0000 -0.0005 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - H 3 90.0 58.0 90.0 56.7 1.3 -- -- -- 4. BD ( 1) C 1 - H 4 90.0 302.0 90.0 303.3 1.3 -- -- -- 5. BD ( 1) C 2 - H 5 90.0 238.0 90.0 236.7 1.3 -- -- -- 6. BD ( 1) C 2 - H 6 90.0 122.0 90.0 123.3 1.3 -- -- -- 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 2. BD ( 2) C 1 - C 2 / 23. BD*( 1) C 1 - H 3 2.08 1.75 0.054 2. BD ( 2) C 1 - C 2 / 24. BD*( 1) C 1 - H 4 2.08 1.75 0.054 2. BD ( 2) C 1 - C 2 / 25. BD*( 1) C 2 - H 5 2.08 1.75 0.054 2. BD ( 2) C 1 - C 2 / 26. BD*( 1) C 2 - H 6 2.08 1.75 0.054 3. BD ( 1) C 1 - H 3 / 13. RY*( 1) C 2 2.39 2.00 0.062 3. BD ( 1) C 1 - H 3 / 14. RY*( 2) C 2 0.64 1.65 0.029 3. BD ( 1) C 1 - H 3 / 22. BD*( 2) C 1 - C 2 2.66 1.69 0.060 3. BD ( 1) C 1 - H 3 / 25. BD*( 1) C 2 - H 5 5.14 1.45 0.077 4. BD ( 1) C 1 - H 4 / 13. RY*( 1) C 2 2.39 2.00 0.062 4. BD ( 1) C 1 - H 4 / 14. RY*( 2) C 2 0.64 1.65 0.029 4. BD ( 1) C 1 - H 4 / 22. BD*( 2) C 1 - C 2 2.66 1.69 0.060 4. BD ( 1) C 1 - H 4 / 26. BD*( 1) C 2 - H 6 5.14 1.45 0.077 5. BD ( 1) C 2 - H 5 / 9. RY*( 1) C 1 2.39 2.00 0.062 5. BD ( 1) C 2 - H 5 / 10. RY*( 2) C 1 0.64 1.65 0.029 5. BD ( 1) C 2 - H 5 / 22. BD*( 2) C 1 - C 2 2.66 1.69 0.060 5. BD ( 1) C 2 - H 5 / 23. BD*( 1) C 1 - H 3 5.14 1.45 0.077 6. BD ( 1) C 2 - H 6 / 9. RY*( 1) C 1 2.39 2.00 0.062 6. BD ( 1) C 2 - H 6 / 10. RY*( 2) C 1 0.64 1.65 0.029 6. BD ( 1) C 2 - H 6 / 22. BD*( 2) C 1 - C 2 2.66 1.69 0.060 6. BD ( 1) C 2 - H 6 / 24. BD*( 1) C 1 - H 4 5.14 1.45 0.077 7. CR ( 1) C 1 / 14. RY*( 2) C 2 5.77 11.94 0.234 7. CR ( 1) C 1 / 17. RY*( 1) H 3 1.74 11.91 0.129 7. CR ( 1) C 1 / 18. RY*( 1) H 4 1.74 11.91 0.129 7. CR ( 1) C 1 / 22. BD*( 2) C 1 - C 2 1.43 11.98 0.117 7. CR ( 1) C 1 / 25. BD*( 1) C 2 - H 5 0.54 11.74 0.071 7. CR ( 1) C 1 / 26. BD*( 1) C 2 - H 6 0.54 11.74 0.071 8. CR ( 1) C 2 / 10. RY*( 2) C 1 5.77 11.94 0.234 8. CR ( 1) C 2 / 19. RY*( 1) H 5 1.74 11.91 0.129 8. CR ( 1) C 2 / 20. RY*( 1) H 6 1.74 11.91 0.129 8. CR ( 1) C 2 / 22. BD*( 2) C 1 - C 2 1.43 11.98 0.117 8. CR ( 1) C 2 / 23. BD*( 1) C 1 - H 3 0.54 11.74 0.071 8. CR ( 1) C 2 / 24. BD*( 1) C 1 - H 4 0.54 11.74 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4) 1. BD ( 1) C 1 - C 2 2.00000 -0.37970 2. BD ( 2) C 1 - C 2 1.99340 -1.00693 23(g),24(g),25(g),26(g) 3. BD ( 1) C 1 - H 3 1.98847 -0.70720 25(v),22(g),13(v),14(v) 4. BD ( 1) C 1 - H 4 1.98847 -0.70720 26(v),22(g),13(v),14(v) 5. BD ( 1) C 2 - H 5 1.98847 -0.70720 23(v),22(g),9(v),10(v) 6. BD ( 1) C 2 - H 6 1.98847 -0.70720 24(v),22(g),9(v),10(v) 7. CR ( 1) C 1 1.99860 -11.00030 14(v),17(v),18(v),22(g) 25(v),26(v) 8. CR ( 1) C 2 1.99860 -11.00030 10(v),19(v),20(v),22(g) 23(v),24(v) 9. RY*( 1) C 1 0.00364 1.29183 10. RY*( 2) C 1 0.00161 0.94354 11. RY*( 3) C 1 0.00002 1.62402 12. RY*( 4) C 1 0.00000 1.01976 13. RY*( 1) C 2 0.00364 1.29183 14. RY*( 2) C 2 0.00161 0.94354 15. RY*( 3) C 2 0.00002 1.62402 16. RY*( 4) C 2 0.00000 1.01976 17. RY*( 1) H 3 0.00076 0.90627 18. RY*( 1) H 4 0.00076 0.90627 19. RY*( 1) H 5 0.00076 0.90627 20. RY*( 1) H 6 0.00076 0.90627 21. BD*( 1) C 1 - C 2 0.00000 0.21768 22. BD*( 2) C 1 - C 2 0.00829 0.97869 23. BD*( 1) C 1 - H 3 0.00842 0.74417 24. BD*( 1) C 1 - H 4 0.00842 0.74417 25. BD*( 1) C 2 - H 5 0.00842 0.74417 26. BD*( 1) C 2 - H 6 0.00842 0.74417 ------------------------------- Total Lewis 15.94446 ( 99.6529%) Valence non-Lewis 0.04198 ( 0.2624%) Rydberg non-Lewis 0.01356 ( 0.0848%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 B after Tr= 0.000000 -0.000003 1.252809 Rot= 0.500007 -0.499997 -0.500002 0.499994 Ang= 120.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,4,D2,0 H,2,B5,1,A4,4,D3,0 Variables: B1=1.3150797 B2=1.07345275 B3=1.07345284 B4=1.07345275 B5=1.07345284 A1=121.95751088 A2=121.95748176 A3=121.95751088 A4=121.95748176 D1=179.99979619 D2=0. D3=179.99971433 1|1|UNPC-CHWS-140|FOpt|RHF|3-21G|C2H4|KC2109|16-Feb-2012|0||# opt hf/3 -21g pop=(nbo,full) geom=connectivity||Ethene Opt||0,1|C,0.0000074165, -0.0000050659,0.0054181512|C,-0.0000074165,0.0000001118,1.3204978488|H ,0.910774976,0.0000078779,-0.5627396266|H,-0.9107476943,-0.0000257235, -0.5627597583|H,-0.910774976,-0.0000152229,1.8886556265|H,0.9107476944 ,0.0000162285,1.8886757583||Version=IA32W-G09RevB.01|State=1-A|HF=-77. 6009874|RMSD=8.351e-010|RMSF=1.313e-004|Dipole=0.,-0.0000023,0.|Quadru pole=0.7547349,-1.6910929,0.936358,0.0000437,-0.0000028,0.00001|PG=C01 [X(C2H4)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 18:46:59 2012.