Entering Link 1 = C:\G03W\l1.exe PID= 2252. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Nov-2010 ****************************************** %chk=ethene_opt_abinitio.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------- # opt hf/3-21g geom=connectivity pop=(full,nbo) gfprint ------------------------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=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=20/3(3); 2/9=110/2; 6/7=3,19=2,28=1/1,7; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1,7; 99/9=1/99; ------------------- ethene_opt_abinitio ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 Variables: B1 1.09828 B2 1.09827 B3 1.32595 B4 1.09828 B5 1.09827 A1 114.57268 A2 122.71462 A3 122.7127 A4 122.71462 D1 180. D2 0. D3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3259 estimate D2E/DX2 ! ! R4 R(4,5) 1.0983 estimate D2E/DX2 ! ! R5 R(4,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5727 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7127 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.7146 estimate D2E/DX2 ! ! A4 A(1,4,5) 122.7127 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.7146 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5727 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 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 1 0 0.000000 0.000000 1.098280 3 1 0 0.998807 0.000000 -0.456714 4 6 0 -1.115641 0.000000 -0.716578 5 1 0 -1.115641 0.000000 -1.814858 6 1 0 -2.114448 0.000000 -0.259864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098280 0.000000 3 H 1.098273 1.848140 0.000000 4 C 1.325948 2.130344 2.130357 0.000000 5 H 2.130344 3.119459 2.513055 1.098280 0.000000 6 H 2.130357 2.513055 3.119472 1.098273 1.848140 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 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 0.662974 0.000000 2 1 0 0.924083 1.256514 0.000000 3 1 0 -0.924057 1.256541 0.000000 4 6 0 0.000000 -0.662974 0.000000 5 1 0 -0.924083 -1.256514 0.000000 6 1 0 0.924057 -1.256541 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8122592 29.8798741 24.8269787 Standard basis: 3-21G (6D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 0.000000000000 1.252839293910 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 0.000000000000 1.252839293910 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 1.252839293910 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 1.746263787516 2.374467338665 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 1.746263787516 2.374467338665 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 -1.746214661108 2.374518365277 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 -1.746214661108 2.374518365277 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom C4 Shell 8 S 3 bf 14 - 14 0.000000000000 -1.252839293910 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 9 SP 2 bf 15 - 18 0.000000000000 -1.252839293910 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 10 SP 1 bf 19 - 22 0.000000000000 -1.252839293910 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 -1.746263787516 -2.374467338665 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 -1.746263787516 -2.374467338665 0.000000000000 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 13 S 2 bf 25 - 25 1.746214661108 -2.374518365277 0.000000000000 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 14 S 1 bf 26 - 26 1.746214661108 -2.374518365277 0.000000000000 0.1831915800D+00 0.1000000000D+01 There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU 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 33.2258254869 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 11 2 2 11 NBsUse= 26 1.00D-06 NBFU= 11 2 2 11 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. 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 integrals in memory in canonical form, NReq= 890888. SCF Done: E(RHF) = -77.5989860088 A.U. after 9 cycles Convg = 0.6461D-09 -V/T = 2.0046 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17483 -11.17474 -1.03109 -0.78271 -0.63450 Alpha occ. eigenvalues -- -0.58950 -0.49107 -0.37820 Alpha virt. eigenvalues -- 0.18317 0.29450 0.30286 0.33148 0.43533 Alpha virt. eigenvalues -- 0.54416 0.88361 0.92984 0.99012 1.07591 Alpha virt. eigenvalues -- 1.10639 1.12771 1.30195 1.33777 1.38843 Alpha virt. eigenvalues -- 1.62054 1.64588 1.96348 Molecular Orbital Coefficients 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O EIGENVALUES -- -11.17483 -11.17474 -1.03109 -0.78271 -0.63450 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 0.00000 0.00000 0.00000 0.00000 0.27786 4 2PY 0.00163 -0.00200 -0.11190 0.14265 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03082 -0.06576 0.37117 0.41796 0.00001 7 3PX 0.00000 0.00000 0.00000 0.00000 0.19558 8 3PY -0.00446 0.01522 -0.01589 0.06694 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00160 -0.00013 0.07466 0.13548 0.14494 11 2S 0.00931 0.00759 0.00517 0.06908 0.11316 12 3 H 1S -0.00160 -0.00013 0.07466 0.13548 -0.14494 13 2S 0.00931 0.00759 0.00517 0.06909 -0.11316 14 4 C 1S 0.69761 -0.69792 -0.16621 0.12712 0.00000 15 2S 0.06515 -0.07071 0.18277 -0.12989 0.00000 16 2PX 0.00000 0.00000 0.00000 0.00000 0.27786 17 2PY -0.00163 -0.00200 0.11190 0.14265 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.03082 0.06576 0.37117 -0.41796 -0.00001 20 3PX 0.00000 0.00000 0.00000 0.00000 0.19558 21 3PY 0.00446 0.01522 0.01589 0.06694 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.06909 0.11316 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V EIGENVALUES -- -0.58950 -0.49107 -0.37820 0.18317 0.29450 1 1 C 1S 0.00756 0.00000 0.00000 0.00000 -0.09053 2 2S -0.02161 0.00000 0.00000 0.00000 0.03109 3 2PX -0.00001 0.25650 0.00000 0.00000 0.00000 4 2PY 0.36092 0.00001 0.00000 0.00000 0.13688 5 2PZ 0.00000 0.00000 0.32165 0.30383 0.00000 6 3S 0.03376 0.00000 0.00000 0.00000 1.34776 7 3PX -0.00001 0.27790 0.00000 0.00000 0.00002 8 3PY 0.22258 0.00001 0.00000 0.00000 0.62873 9 3PZ 0.00000 0.00000 0.37355 0.75477 0.00000 10 2 H 1S 0.11874 0.17712 0.00000 0.00000 -0.01808 11 2S 0.11115 0.16230 0.00000 0.00000 -0.94084 12 3 H 1S 0.11876 -0.17711 0.00000 0.00000 -0.01808 13 2S 0.11116 -0.16229 0.00000 0.00000 -0.94083 14 4 C 1S 0.00756 0.00000 0.00000 0.00000 -0.09053 15 2S -0.02161 0.00000 0.00000 0.00000 0.03109 16 2PX 0.00001 -0.25650 0.00000 0.00000 0.00000 17 2PY -0.36092 -0.00001 0.00000 0.00000 -0.13688 18 2PZ 0.00000 0.00000 0.32165 -0.30383 0.00000 19 3S 0.03376 0.00000 0.00000 0.00000 1.34776 20 3PX 0.00001 -0.27790 0.00000 0.00000 -0.00002 21 3PY -0.22258 -0.00001 0.00000 0.00000 -0.62873 22 3PZ 0.00000 0.00000 0.37355 -0.75477 0.00000 23 5 H 1S 0.11874 0.17712 0.00000 0.00000 -0.01808 24 2S 0.11115 0.16230 0.00000 0.00000 -0.94084 25 6 H 1S 0.11876 -0.17711 0.00000 0.00000 -0.01808 26 2S 0.11116 -0.16229 0.00000 0.00000 -0.94083 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V EIGENVALUES -- 0.30286 0.33148 0.43533 0.54416 0.88361 1 1 C 1S 0.00000 -0.12244 0.00000 -0.09533 0.01824 2 2S 0.00000 0.04898 0.00000 -0.00572 0.13219 3 2PX 0.21922 0.00000 0.24623 0.00000 -0.00002 4 2PY 0.00000 0.08645 -0.00001 -0.14936 -0.66096 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00002 1.54089 -0.00004 2.66059 0.40824 7 3PX 0.76871 0.00001 1.59529 0.00001 0.00002 8 3PY -0.00001 0.31033 -0.00003 -2.63310 1.04470 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.05798 -0.02743 0.03870 0.06346 -0.09958 11 2S -0.95790 -0.96465 -1.33556 0.43269 -0.15804 12 3 H 1S 0.05798 -0.02743 -0.03870 0.06345 -0.09957 13 2S 0.95792 -0.96464 1.33560 0.43274 -0.15807 14 4 C 1S 0.00000 0.12244 0.00000 0.09533 0.01824 15 2S 0.00000 -0.04898 0.00000 0.00572 0.13219 16 2PX 0.21922 0.00000 -0.24623 0.00000 0.00002 17 2PY 0.00000 0.08645 0.00001 -0.14936 0.66096 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.00002 -1.54089 -0.00004 -2.66059 0.40824 20 3PX 0.76871 0.00001 -1.59529 0.00001 -0.00002 21 3PY -0.00001 0.31033 0.00003 -2.63310 -1.04470 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.05798 0.02743 0.03870 -0.06346 -0.09958 24 2S 0.95790 0.96465 -1.33556 -0.43269 -0.15804 25 6 H 1S -0.05798 0.02743 -0.03870 -0.06345 -0.09957 26 2S -0.95792 0.96464 1.33560 -0.43274 -0.15807 16 17 18 19 20 (BU)--V (AU)--V (BG)--V (BU)--V (AG)--V EIGENVALUES -- 0.92984 0.99012 1.07591 1.10639 1.12771 1 1 C 1S 0.00000 0.00000 0.00000 0.08844 0.03500 2 2S 0.00001 0.00000 0.00000 -0.01276 0.33715 3 2PX -0.44062 0.00000 0.00000 0.00002 0.00000 4 2PY 0.00002 0.00000 0.00000 0.56057 -0.15287 5 2PZ 0.00000 0.76373 -0.79540 0.00000 0.00000 6 3S 0.00004 0.00000 0.00000 -0.19178 -0.44387 7 3PX 0.66746 0.00000 0.00000 -0.00004 0.00000 8 3PY -0.00007 0.00000 0.00000 -0.53663 -0.13399 9 3PZ 0.00000 -0.58072 0.94810 0.00000 0.00000 10 2 H 1S -0.44021 0.00000 0.00000 0.47343 0.61519 11 2S 0.06245 0.00000 0.00000 -0.11780 -0.24065 12 3 H 1S 0.44025 0.00000 0.00000 0.47340 0.61519 13 2S -0.06245 0.00000 0.00000 -0.11781 -0.24064 14 4 C 1S 0.00000 0.00000 0.00000 -0.08844 0.03500 15 2S -0.00001 0.00000 0.00000 0.01276 0.33715 16 2PX -0.44062 0.00000 0.00000 0.00002 0.00000 17 2PY 0.00002 0.00000 0.00000 0.56057 0.15287 18 2PZ 0.00000 0.76373 0.79540 0.00000 0.00000 19 3S -0.00004 0.00000 0.00000 0.19178 -0.44387 20 3PX 0.66746 0.00000 0.00000 -0.00004 0.00000 21 3PY -0.00007 0.00000 0.00000 -0.53663 0.13399 22 3PZ 0.00000 -0.58072 -0.94810 0.00000 0.00000 23 5 H 1S 0.44021 0.00000 0.00000 -0.47343 0.61519 24 2S -0.06245 0.00000 0.00000 0.11780 -0.24065 25 6 H 1S -0.44025 0.00000 0.00000 -0.47340 0.61519 26 2S 0.06245 0.00000 0.00000 0.11781 -0.24064 21 22 23 24 25 (AG)--V (BU)--V (BU)--V (AG)--V (AG)--V EIGENVALUES -- 1.30195 1.33777 1.38843 1.62054 1.64588 1 1 C 1S 0.00000 0.00000 0.01970 0.00000 0.03330 2 2S -0.00001 0.00001 -0.14038 0.00016 -1.20271 3 2PX -0.79835 0.67447 0.00006 -0.36026 -0.00004 4 2PY 0.00001 0.00006 -0.73318 0.00004 -0.17027 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00001 0.00003 -0.28362 -0.00027 1.64264 7 3PX 1.69395 -0.82840 -0.00007 2.44256 0.00032 8 3PY -0.00003 -0.00012 1.28501 -0.00011 0.35740 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.32003 -0.47624 0.45364 -0.66649 0.18665 11 2S -1.01436 0.87576 -0.74919 -0.56230 -0.65529 12 3 H 1S -0.32003 0.47616 0.45373 0.66644 0.18684 13 2S 1.01438 -0.87561 -0.74936 0.56253 -0.65516 14 4 C 1S 0.00000 0.00000 -0.01970 0.00000 0.03330 15 2S -0.00001 -0.00001 0.14038 0.00016 -1.20271 16 2PX 0.79835 0.67447 0.00006 0.36026 0.00004 17 2PY -0.00001 0.00006 -0.73318 -0.00004 0.17027 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.00001 -0.00003 0.28362 -0.00027 1.64264 20 3PX -1.69395 -0.82840 -0.00007 -2.44256 -0.00032 21 3PY 0.00003 -0.00012 1.28501 0.00011 -0.35740 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.32003 0.47624 -0.45364 -0.66649 0.18665 24 2S -1.01436 -0.87576 0.74919 -0.56230 -0.65529 25 6 H 1S -0.32003 -0.47616 -0.45373 0.66644 0.18684 26 2S 1.01438 0.87561 0.74936 0.56253 -0.65516 26 (BU)--V EIGENVALUES -- 1.96348 1 1 C 1S -0.00102 2 2S -1.41100 3 2PX 0.00000 4 2PY 0.09662 5 2PZ 0.00000 6 3S 3.79709 7 3PX 0.00001 8 3PY -1.15227 9 3PZ 0.00000 10 2 H 1S -0.12197 11 2S -0.32839 12 3 H 1S -0.12196 13 2S -0.32838 14 4 C 1S 0.00102 15 2S 1.41100 16 2PX 0.00000 17 2PY 0.09662 18 2PZ 0.00000 19 3S -3.79709 20 3PX 0.00001 21 3PY -1.15227 22 3PZ 0.00000 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 0.00000 0.00000 0.28599 4 2PY 0.00588 -0.01952 0.00000 0.32628 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20692 6 3S -0.36394 0.22947 0.00000 0.06071 0.00000 7 3PX 0.00000 0.00000 0.25125 0.00000 0.00000 8 3PY 0.00665 0.00353 0.00000 0.18324 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24031 10 2 H 1S -0.05988 0.05712 0.17141 0.10766 0.00000 11 2S 0.00598 0.01732 0.14614 0.09879 0.00000 12 3 H 1S -0.05988 0.05713 -0.17140 0.10766 0.00000 13 2S 0.00598 0.01732 -0.14614 0.09879 0.00000 14 4 C 1S 0.02218 -0.03587 0.00000 0.08399 0.00000 15 2S -0.03587 0.03249 0.00000 -0.09306 0.00000 16 2PX 0.00000 0.00000 0.02283 0.00000 0.00000 17 2PY -0.08399 0.09306 0.00000 -0.24486 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.20692 19 3S 0.03217 0.03092 0.00000 -0.17830 0.00000 20 3PX 0.00000 0.00000 -0.03387 0.00000 0.00000 21 3PY 0.00180 0.03555 0.00000 -0.14517 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.24031 23 5 H 1S 0.00937 -0.01323 0.01031 0.03035 0.00000 24 2S 0.01993 -0.02072 0.02037 0.05943 0.00000 25 6 H 1S 0.00937 -0.01323 -0.01031 0.03035 0.00000 26 2S 0.01992 -0.02072 -0.02037 0.05942 0.00000 6 7 8 9 10 6 3S 0.63774 7 3PX 0.00000 0.23096 8 3PY 0.05747 0.00000 0.10905 9 3PZ 0.00000 0.00000 0.00000 0.27908 10 2 H 1S 0.17681 0.15514 0.06864 0.00000 0.18082 11 2S 0.06752 0.13447 0.05871 0.00000 0.13615 12 3 H 1S 0.17681 -0.15513 0.06864 0.00000 -0.02869 13 2S 0.06752 -0.13446 0.05871 0.00000 -0.04443 14 4 C 1S 0.03217 0.00000 -0.00180 0.00000 0.00937 15 2S 0.03092 0.00000 -0.03555 0.00000 -0.01323 16 2PX 0.00000 -0.03387 0.00000 0.00000 -0.01031 17 2PY 0.17830 0.00000 -0.14517 0.00000 -0.03035 18 2PZ 0.00000 0.00000 0.00000 0.24031 0.00000 19 3S -0.07832 0.00000 -0.05045 0.00000 -0.04973 20 3PX 0.00000 -0.07795 0.00000 0.00000 -0.04174 21 3PY 0.05045 0.00000 -0.09020 0.00000 -0.03237 22 3PZ 0.00000 0.00000 0.00000 0.27908 0.00000 23 5 H 1S -0.04973 0.04174 0.03237 0.00000 0.02337 24 2S -0.04598 0.04594 0.03975 0.00000 0.03311 25 6 H 1S -0.04973 -0.04174 0.03237 0.00000 -0.01808 26 2S -0.04598 -0.04594 0.03975 0.00000 -0.01626 11 12 13 14 15 11 2S 0.11289 12 3 H 1S -0.04443 0.18082 13 2S -0.04369 0.13615 0.11288 14 4 C 1S 0.01993 0.00937 0.01992 2.03519 15 2S -0.02072 -0.01323 -0.02072 0.09549 0.11997 16 2PX -0.02037 0.01031 0.02037 0.00000 0.00000 17 2PY -0.05943 -0.03035 -0.05942 -0.00588 0.01952 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.04598 -0.04973 -0.04598 -0.36394 0.22947 20 3PX -0.04594 0.04174 0.04594 0.00000 0.00000 21 3PY -0.03975 -0.03237 -0.03975 -0.00665 -0.00353 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.03311 -0.01808 -0.01626 -0.05988 0.05712 24 2S 0.04235 -0.01626 -0.01179 0.00598 0.01732 25 6 H 1S -0.01626 0.02337 0.03311 -0.05988 0.05713 26 2S -0.01179 0.03311 0.04234 0.00598 0.01732 16 17 18 19 20 16 2PX 0.28599 17 2PY 0.00000 0.32628 18 2PZ 0.00000 0.00000 0.20692 19 3S 0.00000 -0.06071 0.00000 0.63774 20 3PX 0.25125 0.00000 0.00000 0.00000 0.23096 21 3PY 0.00000 0.18324 0.00000 -0.05747 0.00000 22 3PZ 0.00000 0.00000 0.24031 0.00000 0.00000 23 5 H 1S -0.17141 -0.10766 0.00000 0.17681 -0.15514 24 2S -0.14614 -0.09879 0.00000 0.06752 -0.13447 25 6 H 1S 0.17140 -0.10766 0.00000 0.17681 0.15513 26 2S 0.14614 -0.09879 0.00000 0.06752 0.13446 21 22 23 24 25 21 3PY 0.10905 22 3PZ 0.00000 0.27908 23 5 H 1S -0.06864 0.00000 0.18082 24 2S -0.05871 0.00000 0.13615 0.11289 25 6 H 1S -0.06864 0.00000 -0.02869 -0.04443 0.18082 26 2S -0.05871 0.00000 -0.04443 -0.04369 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 0.28599 4 2PY 0.00000 0.00000 0.00000 0.32628 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 0.13290 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09693 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12711 10 2 H 1S -0.00108 0.01084 0.04150 0.01674 0.00000 11 2S 0.00048 0.00688 0.02882 0.01251 0.00000 12 3 H 1S -0.00108 0.01084 0.04150 0.01674 0.00000 13 2S 0.00048 0.00689 0.02882 0.01251 0.00000 14 4 C 1S 0.00000 -0.00026 0.00000 -0.00169 0.00000 15 2S -0.00026 0.00390 0.00000 0.01821 0.00000 16 2PX 0.00000 0.00000 0.00159 0.00000 0.00000 17 2PY -0.00169 0.01821 0.00000 0.06836 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.01442 19 3S 0.00176 0.00906 0.00000 0.03885 0.00000 20 3PX 0.00000 0.00000 -0.00666 0.00000 0.00000 21 3PY 0.00021 0.01799 0.00000 0.02792 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.04722 23 5 H 1S 0.00000 -0.00002 -0.00002 -0.00012 0.00000 24 2S 0.00019 -0.00147 -0.00068 -0.00413 0.00000 25 6 H 1S 0.00000 -0.00002 -0.00002 -0.00012 0.00000 26 2S 0.00019 -0.00147 -0.00068 -0.00413 0.00000 6 7 8 9 10 6 3S 0.63774 7 3PX 0.00000 0.23096 8 3PY 0.00000 0.00000 0.10905 9 3PZ 0.00000 0.00000 0.00000 0.27908 10 2 H 1S 0.05926 0.06552 0.01862 0.00000 0.18082 11 2S 0.04487 0.06676 0.01872 0.00000 0.08794 12 3 H 1S 0.05926 0.06552 0.01862 0.00000 -0.00015 13 2S 0.04488 0.06675 0.01872 0.00000 -0.00454 14 4 C 1S 0.00176 0.00000 0.00021 0.00000 0.00000 15 2S 0.00906 0.00000 0.01799 0.00000 -0.00002 16 2PX 0.00000 -0.00666 0.00000 0.00000 -0.00002 17 2PY 0.03885 0.00000 0.02792 0.00000 -0.00012 18 2PZ 0.00000 0.00000 0.00000 0.04722 0.00000 19 3S -0.04235 0.00000 0.03025 0.00000 -0.00250 20 3PX 0.00000 -0.04215 0.00000 0.00000 -0.00264 21 3PY 0.03025 0.00000 0.01120 0.00000 -0.00425 22 3PZ 0.00000 0.00000 0.00000 0.15091 0.00000 23 5 H 1S -0.00250 -0.00264 -0.00425 0.00000 0.00000 24 2S -0.00991 -0.00739 -0.01329 0.00000 0.00011 25 6 H 1S -0.00250 -0.00264 -0.00425 0.00000 0.00000 26 2S -0.00991 -0.00739 -0.01329 0.00000 -0.00035 11 12 13 14 15 11 2S 0.11289 12 3 H 1S -0.00454 0.18082 13 2S -0.01429 0.08794 0.11288 14 4 C 1S 0.00019 0.00000 0.00019 2.03519 15 2S -0.00147 -0.00002 -0.00147 0.01828 0.11997 16 2PX -0.00068 -0.00002 -0.00068 0.00000 0.00000 17 2PY -0.00413 -0.00012 -0.00413 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.00991 -0.00250 -0.00991 -0.06562 0.17471 20 3PX -0.00739 -0.00264 -0.00739 0.00000 0.00000 21 3PY -0.01329 -0.00425 -0.01329 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.00011 0.00000 -0.00035 -0.00108 0.01084 24 2S 0.00176 -0.00035 -0.00149 0.00048 0.00688 25 6 H 1S -0.00035 0.00000 0.00011 -0.00108 0.01084 26 2S -0.00149 0.00011 0.00176 0.00048 0.00689 16 17 18 19 20 16 2PX 0.28599 17 2PY 0.00000 0.32628 18 2PZ 0.00000 0.00000 0.20692 19 3S 0.00000 0.00000 0.00000 0.63774 20 3PX 0.13290 0.00000 0.00000 0.00000 0.23096 21 3PY 0.00000 0.09693 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.12711 0.00000 0.00000 23 5 H 1S 0.04150 0.01674 0.00000 0.05926 0.06552 24 2S 0.02882 0.01251 0.00000 0.04487 0.06676 25 6 H 1S 0.04150 0.01674 0.00000 0.05926 0.06552 26 2S 0.02882 0.01251 0.00000 0.04488 0.06675 21 22 23 24 25 21 3PY 0.10905 22 3PZ 0.00000 0.27908 23 5 H 1S 0.01862 0.00000 0.18082 24 2S 0.01872 0.00000 0.08794 0.11289 25 6 H 1S 0.01862 0.00000 -0.00015 -0.00454 0.18082 26 2S 0.01872 0.00000 -0.00454 -0.01429 0.08794 26 26 2S 0.11288 Gross orbital populations: 1 1 1 C 1S 1.98704 2 2S 0.39433 3 2PX 0.55307 4 2PY 0.62488 5 2PZ 0.39567 6 3S 0.96785 7 3PX 0.55955 8 3PY 0.33317 9 3PZ 0.60433 10 2 H 1S 0.46568 11 2S 0.32438 12 3 H 1S 0.46568 13 2S 0.32438 14 4 C 1S 1.98704 15 2S 0.39433 16 2PX 0.55307 17 2PY 0.62488 18 2PZ 0.39567 19 3S 0.96785 20 3PX 0.55955 21 3PY 0.33317 22 3PZ 0.60433 23 5 H 1S 0.46568 24 2S 0.32438 25 6 H 1S 0.46568 26 2S 0.32438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.199813 0.390450 0.390451 0.531620 -0.046226 -0.046222 2 H 0.390450 0.469586 -0.023539 -0.046226 0.001982 -0.002194 3 H 0.390451 -0.023539 0.469577 -0.046222 -0.002194 0.001982 4 C 0.531620 -0.046226 -0.046222 5.199813 0.390450 0.390451 5 H -0.046226 0.001982 -0.002194 0.390450 0.469586 -0.023539 6 H -0.046222 -0.002194 0.001982 0.390451 -0.023539 0.469577 Mulliken atomic charges: 1 1 C -0.419886 2 H 0.209941 3 H 0.209945 4 C -0.419886 5 H 0.209941 6 H 0.209945 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 83.4967 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= -12.4330 YY= -12.0178 ZZ= -15.7808 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9775 YY= 1.3927 ZZ= -2.3703 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= -25.5826 YYYY= -66.0286 ZZZZ= -16.5418 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.4587 XXZZ= -7.6784 YYZZ= -15.0896 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322582548691D+01 E-N=-2.463800127713D+02 KE= 7.724367792726D+01 Symmetry AG KE= 3.929587546755D+01 Symmetry BG KE= 8.787869185363D-33 Symmetry AU KE= 1.945116912497D+00 Symmetry BU KE= 3.600268554721D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.17483 15.87247 2 (BU)--O -11.17474 15.87021 3 (AG)--O -1.03109 1.52079 4 (BU)--O -0.78271 1.22355 5 (BU)--O -0.63450 0.90759 6 (AG)--O -0.58950 1.24007 7 (AG)--O -0.49107 1.01461 8 (AU)--O -0.37820 0.97256 9 (BG)--V 0.18317 1.10579 10 (AG)--V 0.29450 0.92913 11 (BU)--V 0.30286 0.86710 12 (BU)--V 0.33148 1.16496 13 (AG)--V 0.43533 0.97526 14 (BU)--V 0.54416 1.27546 15 (AG)--V 0.88361 1.95728 16 (BU)--V 0.92984 1.83644 17 (AU)--V 0.99012 2.57240 18 (BG)--V 1.07591 2.82067 19 (BU)--V 1.10639 2.79938 20 (AG)--V 1.12771 2.14051 21 (AG)--V 1.30195 3.28103 22 (BU)--V 1.33777 3.02424 23 (BU)--V 1.38843 3.36755 24 (AG)--V 1.62054 2.41612 25 (AG)--V 1.64588 3.17335 26 (BU)--V 1.96348 3.30438 Total kinetic energy from orbitals= 7.724367792726D+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_abinitio Storage needed: 2186 in NPA, 2827 in NBO ( 32767866 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99863 -11.01237 2 C 1 S Val( 2S) 1.04949 -0.24770 3 C 1 S Ryd( 3S) 0.00149 1.69432 4 C 1 px Val( 2p) 1.21909 -0.04526 5 C 1 px Ryd( 3p) 0.00386 1.27926 6 C 1 py Val( 2p) 1.15794 -0.06157 7 C 1 py Ryd( 3p) 0.00521 0.90736 8 C 1 pz Val( 2p) 0.99806 -0.07406 9 C 1 pz Ryd( 3p) 0.00194 1.00955 10 H 2 S Val( 1S) 0.78147 0.14786 11 H 2 S Ryd( 2S) 0.00068 0.92899 12 H 3 S Val( 1S) 0.78147 0.14787 13 H 3 S Ryd( 2S) 0.00068 0.92898 14 C 4 S Cor( 1S) 1.99863 -11.01237 15 C 4 S Val( 2S) 1.04949 -0.24770 16 C 4 S Ryd( 3S) 0.00149 1.69432 17 C 4 px Val( 2p) 1.21909 -0.04526 18 C 4 px Ryd( 3p) 0.00386 1.27926 19 C 4 py Val( 2p) 1.15794 -0.06157 20 C 4 py Ryd( 3p) 0.00521 0.90736 21 C 4 pz Val( 2p) 0.99806 -0.07406 22 C 4 pz Ryd( 3p) 0.00194 1.00955 23 H 5 S Val( 1S) 0.78147 0.14786 24 H 5 S Ryd( 2S) 0.00068 0.92899 25 H 6 S Val( 1S) 0.78147 0.14787 26 H 6 S Ryd( 2S) 0.00068 0.92898 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.43571 1.99863 4.42458 0.01249 6.43571 H 2 0.21785 0.00000 0.78147 0.00068 0.78215 H 3 0.21786 0.00000 0.78147 0.00068 0.78214 C 4 -0.43571 1.99863 4.42458 0.01249 6.43571 H 5 0.21785 0.00000 0.78147 0.00068 0.78215 H 6 0.21786 0.00000 0.78147 0.00068 0.78214 ======================================================================= * 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) H 2 1S( 0.78) H 3 1S( 0.78) C 4 [core]2S( 1.05)2p( 3.38)3p( 0.01) 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 15.94631 0.05369 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 4 -------------------------------------------------------- Core 3.99728 ( 99.932% of 4) Valence Lewis 11.94903 ( 99.575% of 12) ================== ============================ Total Lewis 15.94631 ( 99.664% of 16) ----------------------------------------------------- Valence non-Lewis 0.04041 ( 0.253% of 16) Rydberg non-Lewis 0.01328 ( 0.083% of 16) ================== ============================ Total non-Lewis 0.05369 ( 0.336% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98867) BD ( 1) C 1 - H 2 ( 60.96%) 0.7808* C 1 s( 30.28%)p 2.30( 69.72%) -0.0002 0.5501 -0.0127 0.7070 -0.0128 0.4439 0.0135 0.0000 0.0000 ( 39.04%) 0.6248* H 2 s(100.00%) 1.0000 0.0007 2. (1.98867) BD ( 1) C 1 - H 3 ( 60.96%) 0.7808* C 1 s( 30.28%)p 2.30( 69.72%) 0.0002 -0.5501 0.0127 0.7070 -0.0128 -0.4439 -0.0135 0.0000 0.0000 ( 39.04%) 0.6248* H 3 s(100.00%) -1.0000 -0.0007 3. (2.00000) BD ( 1) C 1 - C 4 ( 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 4 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 4. (1.99436) BD ( 2) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 39.51%)p 1.53( 60.49%) 0.0001 0.6279 0.0290 0.0000 0.0000 -0.7755 -0.0591 0.0000 0.0000 ( 50.00%) 0.7071* C 4 s( 39.51%)p 1.53( 60.49%) 0.0001 0.6279 0.0290 0.0000 0.0000 0.7755 0.0591 0.0000 0.0000 5. (1.98867) BD ( 1) C 4 - H 5 ( 60.96%) 0.7808* C 4 s( 30.28%)p 2.30( 69.72%) 0.0002 -0.5501 0.0127 0.7070 -0.0128 0.4439 0.0135 0.0000 0.0000 ( 39.04%) 0.6248* H 5 s(100.00%) -1.0000 -0.0007 6. (1.98867) BD ( 1) C 4 - H 6 ( 60.96%) 0.7808* C 4 s( 30.28%)p 2.30( 69.72%) -0.0002 0.5501 -0.0127 0.7070 -0.0128 -0.4439 -0.0135 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 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 8. (1.99864) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 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 0.0182 0.9998 0.0000 0.0000 0.0000 0.0000 10. (0.00166) RY*( 2) C 1 s( 13.10%)p 6.63( 86.90%) 0.0000 -0.0224 0.3612 0.0000 0.0000 0.0663 -0.9298 0.0000 0.0000 11. (0.00002) RY*( 3) C 1 s( 86.84%)p 0.15( 13.16%) 12. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00068) RY*( 1) H 2 s(100.00%) -0.0007 1.0000 14. (0.00068) RY*( 1) H 3 s(100.00%) -0.0007 1.0000 15. (0.00361) RY*( 1) C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0182 0.9998 0.0000 0.0000 0.0000 0.0000 16. (0.00166) RY*( 2) C 4 s( 13.10%)p 6.63( 86.90%) 0.0000 -0.0224 0.3612 0.0000 0.0000 -0.0663 0.9298 0.0000 0.0000 17. (0.00002) RY*( 3) C 4 s( 86.84%)p 0.15( 13.16%) 18. (0.00000) RY*( 4) C 4 s( 0.00%)p 1.00(100.00%) 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. (0.00830) BD*( 1) C 1 - H 2 ( 39.04%) 0.6248* C 1 s( 30.28%)p 2.30( 69.72%) 0.0002 -0.5501 0.0127 -0.7070 0.0128 -0.4439 -0.0135 0.0000 0.0000 ( 60.96%) -0.7808* H 2 s(100.00%) -1.0000 -0.0007 22. (0.00830) BD*( 1) C 1 - H 3 ( 39.04%) 0.6248* C 1 s( 30.28%)p 2.30( 69.72%) -0.0002 0.5501 -0.0127 -0.7070 0.0128 0.4439 0.0135 0.0000 0.0000 ( 60.96%) -0.7808* H 3 s(100.00%) 1.0000 0.0007 23. (0.00000) BD*( 1) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00(100.00%) ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00(100.00%) 24. (0.00720) BD*( 2) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 39.51%)p 1.53( 60.49%) 0.0001 0.6279 0.0290 0.0000 0.0000 -0.7755 -0.0591 0.0000 0.0000 ( 50.00%) -0.7071* C 4 s( 39.51%)p 1.53( 60.49%) 0.0001 0.6279 0.0290 0.0000 0.0000 0.7755 0.0591 0.0000 0.0000 25. (0.00830) BD*( 1) C 4 - H 5 ( 39.04%) 0.6248* C 4 s( 30.28%)p 2.30( 69.72%) -0.0002 0.5501 -0.0127 -0.7070 0.0128 -0.4439 -0.0135 0.0000 0.0000 ( 60.96%) -0.7808* H 5 s(100.00%) 1.0000 0.0007 26. (0.00830) BD*( 1) C 4 - H 6 ( 39.04%) 0.6248* C 4 s( 30.28%)p 2.30( 69.72%) 0.0002 -0.5501 0.0127 -0.7070 0.0128 0.4439 0.0135 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 ======================================================================================== 3. BD ( 1) C 1 - C 4 90.0 270.0 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 1. BD ( 1) C 1 - H 2 / 15. RY*( 1) C 4 2.37 1.98 0.061 1. BD ( 1) C 1 - H 2 / 16. RY*( 2) C 4 0.71 1.65 0.031 1. BD ( 1) C 1 - H 2 / 24. BD*( 2) C 1 - C 4 2.28 1.65 0.055 1. BD ( 1) C 1 - H 2 / 25. BD*( 1) C 4 - H 5 5.14 1.39 0.076 2. BD ( 1) C 1 - H 3 / 15. RY*( 1) C 4 2.37 1.98 0.061 2. BD ( 1) C 1 - H 3 / 16. RY*( 2) C 4 0.71 1.65 0.031 2. BD ( 1) C 1 - H 3 / 24. BD*( 2) C 1 - C 4 2.28 1.65 0.055 2. BD ( 1) C 1 - H 3 / 26. BD*( 1) C 4 - H 6 5.14 1.39 0.076 4. BD ( 2) C 1 - C 4 / 21. BD*( 1) C 1 - H 2 1.73 1.70 0.048 4. BD ( 2) C 1 - C 4 / 22. BD*( 1) C 1 - H 3 1.73 1.70 0.048 4. BD ( 2) C 1 - C 4 / 25. BD*( 1) C 4 - H 5 1.73 1.70 0.048 4. BD ( 2) C 1 - C 4 / 26. BD*( 1) C 4 - H 6 1.73 1.70 0.048 5. BD ( 1) C 4 - H 5 / 9. RY*( 1) C 1 2.37 1.98 0.061 5. BD ( 1) C 4 - H 5 / 10. RY*( 2) C 1 0.71 1.65 0.031 5. BD ( 1) C 4 - H 5 / 21. BD*( 1) C 1 - H 2 5.14 1.39 0.076 5. BD ( 1) C 4 - H 5 / 24. BD*( 2) C 1 - C 4 2.28 1.65 0.055 6. BD ( 1) C 4 - H 6 / 9. RY*( 1) C 1 2.37 1.98 0.061 6. BD ( 1) C 4 - H 6 / 10. RY*( 2) C 1 0.71 1.65 0.031 6. BD ( 1) C 4 - H 6 / 22. BD*( 1) C 1 - H 3 5.14 1.39 0.076 6. BD ( 1) C 4 - H 6 / 24. BD*( 2) C 1 - C 4 2.28 1.65 0.055 7. CR ( 1) C 1 / 13. RY*( 1) H 2 1.59 11.94 0.123 7. CR ( 1) C 1 / 14. RY*( 1) H 3 1.59 11.94 0.123 7. CR ( 1) C 1 / 16. RY*( 2) C 4 5.80 11.96 0.235 7. CR ( 1) C 1 / 24. BD*( 2) C 1 - C 4 1.37 11.96 0.115 7. CR ( 1) C 1 / 25. BD*( 1) C 4 - H 5 0.54 11.71 0.071 7. CR ( 1) C 1 / 26. BD*( 1) C 4 - H 6 0.54 11.71 0.071 8. CR ( 1) C 4 / 10. RY*( 2) C 1 5.80 11.96 0.235 8. CR ( 1) C 4 / 19. RY*( 1) H 5 1.59 11.94 0.123 8. CR ( 1) C 4 / 20. RY*( 1) H 6 1.59 11.94 0.123 8. CR ( 1) C 4 / 21. BD*( 1) C 1 - H 2 0.54 11.71 0.071 8. CR ( 1) C 4 / 22. BD*( 1) C 1 - H 3 0.54 11.71 0.071 8. CR ( 1) C 4 / 24. BD*( 2) C 1 - C 4 1.37 11.96 0.115 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4) 1. BD ( 1) C 1 - H 2 1.98867 -0.69759 25(v),15(v),24(g),16(v) 2. BD ( 1) C 1 - H 3 1.98867 -0.69760 26(v),15(v),24(g),16(v) 3. BD ( 1) C 1 - C 4 2.00000 -0.37820 4. BD ( 2) C 1 - C 4 1.99436 -1.00622 22(g),26(g),21(g),25(g) 5. BD ( 1) C 4 - H 5 1.98867 -0.69759 21(v),9(v),24(g),10(v) 6. BD ( 1) C 4 - H 6 1.98867 -0.69760 22(v),9(v),24(g),10(v) 7. CR ( 1) C 1 1.99864 -11.01264 16(v),13(v),14(v),24(g) 25(v),26(v) 8. CR ( 1) C 4 1.99864 -11.01264 10(v),19(v),20(v),24(g) 21(v),22(v) 9. RY*( 1) C 1 0.00361 1.28162 10. RY*( 2) C 1 0.00166 0.95087 11. RY*( 3) C 1 0.00002 1.62604 12. RY*( 4) C 1 0.00000 1.01863 13. RY*( 1) H 2 0.00068 0.92853 14. RY*( 1) H 3 0.00068 0.92852 15. RY*( 1) C 4 0.00361 1.28162 16. RY*( 2) C 4 0.00166 0.95087 17. RY*( 3) C 4 0.00002 1.62604 18. RY*( 4) C 4 0.00000 1.01863 19. RY*( 1) H 5 0.00068 0.92853 20. RY*( 1) H 6 0.00068 0.92852 21. BD*( 1) C 1 - H 2 0.00830 0.69389 22. BD*( 1) C 1 - H 3 0.00830 0.69391 23. BD*( 1) C 1 - C 4 0.00000 0.21194 24. BD*( 2) C 1 - C 4 0.00720 0.95056 25. BD*( 1) C 4 - H 5 0.00830 0.69389 26. BD*( 1) C 4 - H 6 0.00830 0.69391 ------------------------------- Total Lewis 15.94631 ( 99.6644%) Valence non-Lewis 0.04041 ( 0.2526%) Rydberg non-Lewis 0.01328 ( 0.0830%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004012400 0.000000000 0.002587939 2 1 -0.002732698 0.000000000 -0.017273264 3 1 -0.016843047 0.000000000 0.004693983 4 6 -0.004012400 0.000000000 -0.002587939 5 1 0.002732698 0.000000000 0.017273264 6 1 0.016843047 0.000000000 -0.004693983 ------------------------------------------------------------------- Cartesian Forces: Max 0.017273264 RMS 0.008395447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018494448 RMS 0.010257307 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33873 R2 0.00000 0.33874 R3 0.00000 0.00000 0.60473 R4 0.00000 0.00000 0.00000 0.33873 R5 0.00000 0.00000 0.00000 0.00000 0.33874 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 0.03068 D2 0.00000 0.00000 0.03068 D3 0.00000 0.00000 0.00000 0.03068 D4 0.00000 0.00000 0.00000 0.00000 0.03068 Eigenvalues --- 0.03068 0.03068 0.03068 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33873 0.33873 0.33874 Eigenvalues --- 0.33874 0.604731000.000001000.000001000.00000 RFO step: Lambda=-4.30130029D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03607045 RMS(Int)= 0.00026395 Iteration 2 RMS(Cart)= 0.00029815 RMS(Int)= 0.00000004 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 2.07545 -0.01727 0.00000 -0.05035 -0.05035 2.02509 R2 2.07543 -0.01727 0.00000 -0.05034 -0.05034 2.02509 R3 2.50568 -0.01849 0.00000 -0.03037 -0.03037 2.47531 R4 2.07545 -0.01727 0.00000 -0.05035 -0.05035 2.02509 R5 2.07543 -0.01727 0.00000 -0.05034 -0.05034 2.02509 A1 1.99967 0.00378 0.00000 0.02302 0.02302 2.02269 A2 2.14174 -0.00189 0.00000 -0.01150 -0.01150 2.13024 A3 2.14177 -0.00189 0.00000 -0.01153 -0.01153 2.13025 A4 2.14174 -0.00189 0.00000 -0.01150 -0.01150 2.13024 A5 2.14177 -0.00189 0.00000 -0.01153 -0.01153 2.13025 A6 1.99967 0.00378 0.00000 0.02302 0.02302 2.02269 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018494 0.000450 NO RMS Force 0.010257 0.000300 NO Maximum Displacement 0.068387 0.001800 NO RMS Displacement 0.036007 0.001200 NO Predicted change in Energy=-2.177857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006764 0.000000 -0.004336 2 1 0 -0.019094 0.000000 1.067226 3 1 0 0.962618 0.000000 -0.461167 4 6 0 -1.108877 0.000000 -0.712241 5 1 0 -1.096547 0.000000 -1.783804 6 1 0 -2.078259 0.000000 -0.255411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071633 0.000000 3 H 1.071632 1.816520 0.000000 4 C 1.309878 2.086655 2.086655 0.000000 5 H 2.086655 3.047831 2.447351 1.071633 0.000000 6 H 2.086655 2.447351 3.047830 1.071632 1.816520 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 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 0.654939 0.000000 2 1 0 0.908261 1.223675 0.000000 3 1 0 -0.908259 1.223676 0.000000 4 6 0 0.000000 -0.654939 0.000000 5 1 0 -0.908261 -1.223675 0.000000 6 1 0 0.908259 -1.223676 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 151.9678704 30.9458273 25.7103297 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU 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 33.8436732408 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 11 2 2 11 NBsUse= 26 1.00D-06 NBFU= 11 2 2 11 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 890888. SCF Done: E(RHF) = -77.6009392177 A.U. after 8 cycles Convg = 0.1512D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004853802 0.000000000 0.003118631 2 1 -0.000379124 0.000000000 0.001637502 3 1 0.001332165 0.000000000 -0.001026144 4 6 -0.004853802 0.000000000 -0.003118631 5 1 0.000379124 0.000000000 -0.001637502 6 1 -0.001332165 0.000000000 0.001026144 ------------------------------------------------------------------- Cartesian Forces: Max 0.004853802 RMS 0.002080012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006901612 RMS 0.001985420 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 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 0.34464 R2 0.00591 0.34465 R3 0.02616 0.02616 0.65947 R4 0.00591 0.00591 0.02616 0.34464 R5 0.00591 0.00591 0.02616 0.00591 0.34465 A1 0.00183 0.00183 -0.00148 0.00183 0.00183 A2 -0.00091 -0.00091 0.00074 -0.00091 -0.00091 A3 -0.00091 -0.00091 0.00074 -0.00091 -0.00091 A4 -0.00091 -0.00091 0.00074 -0.00091 -0.00091 A5 -0.00091 -0.00091 0.00074 -0.00091 -0.00091 A6 0.00183 0.00183 -0.00148 0.00183 0.00183 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 0.15906 A2 0.00047 0.15977 A3 0.00047 -0.00023 0.15977 A4 0.00047 -0.00023 -0.00023 0.15977 A5 0.00047 -0.00023 -0.00023 -0.00023 0.15977 A6 -0.00094 0.00047 0.00047 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 0.15906 D1 0.00000 0.03068 D2 0.00000 0.00000 0.03068 D3 0.00000 0.00000 0.00000 0.03068 D4 0.00000 0.00000 0.00000 0.00000 0.03068 Eigenvalues --- 0.03068 0.03068 0.03068 0.15696 0.16000 Eigenvalues --- 0.16000 0.16000 0.33873 0.33873 0.33874 Eigenvalues --- 0.35367 0.668411000.000001000.000001000.00000 RFO step: Lambda=-4.63485423D-05. Quartic linear search produced a step of -0.09910. Iteration 1 RMS(Cart)= 0.00362302 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000335 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 2.02509 0.00164 0.00499 -0.00155 0.00344 2.02853 R2 2.02509 0.00164 0.00499 -0.00155 0.00344 2.02853 R3 2.47531 0.00690 0.00301 0.00682 0.00983 2.48514 R4 2.02509 0.00164 0.00499 -0.00155 0.00344 2.02853 R5 2.02509 0.00164 0.00499 -0.00155 0.00344 2.02853 A1 2.02269 0.00049 -0.00228 0.00566 0.00338 2.02607 A2 2.13024 -0.00024 0.00114 -0.00283 -0.00169 2.12856 A3 2.13025 -0.00024 0.00114 -0.00283 -0.00169 2.12856 A4 2.13024 -0.00024 0.00114 -0.00283 -0.00169 2.12856 A5 2.13025 -0.00024 0.00114 -0.00283 -0.00169 2.12856 A6 2.02269 0.00049 -0.00228 0.00566 0.00338 2.02607 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006902 0.000450 NO RMS Force 0.001985 0.000300 NO Maximum Displacement 0.006053 0.001800 NO RMS Displacement 0.003621 0.001200 NO Predicted change in Energy=-4.859431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004575 0.000000 -0.002930 2 1 0 -0.018738 0.000000 1.070429 3 1 0 0.965680 0.000000 -0.462175 4 6 0 -1.111065 0.000000 -0.713648 5 1 0 -1.096903 0.000000 -1.787007 6 1 0 -2.081321 0.000000 -0.254403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073453 0.000000 3 H 1.073453 1.821525 0.000000 4 C 1.315081 2.091915 2.091915 0.000000 5 H 2.091915 3.054076 2.451413 1.073453 0.000000 6 H 2.091915 2.451413 3.054076 1.073453 1.821525 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 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 0.657541 0.000000 2 1 0 -0.910762 1.225707 0.000000 3 1 0 0.910763 1.225706 0.000000 4 6 0 0.000000 -0.657541 0.000000 5 1 0 0.910762 -1.225707 0.000000 6 1 0 -0.910763 -1.225706 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 151.1338378 30.7537496 25.5538724 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU 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 33.7477103900 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 11 2 2 11 NBsUse= 26 1.00D-06 NBFU= 11 2 2 11 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) 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 integrals in memory in canonical form, NReq= 890888. SCF Done: E(RHF) = -77.6009873724 A.U. after 11 cycles Convg = 0.3418D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162014 0.000000000 -0.000104208 2 1 -0.000188953 0.000000000 0.000153916 3 1 0.000061394 0.000000000 -0.000235794 4 6 0.000162014 0.000000000 0.000104208 5 1 0.000188953 0.000000000 -0.000153916 6 1 -0.000061394 0.000000000 0.000235794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235794 RMS 0.000131601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000344210 RMS 0.000164909 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.91D-01 RLast= 1.33D-02 DXMaxT set to 3.37D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34382 R2 0.00509 0.34383 R3 0.02817 0.02818 0.72128 R4 0.00508 0.00509 0.02817 0.34382 R5 0.00509 0.00509 0.02818 0.00509 0.34383 A1 -0.00258 -0.00259 -0.02305 -0.00258 -0.00259 A2 0.00129 0.00129 0.01153 0.00129 0.00129 A3 0.00129 0.00129 0.01153 0.00129 0.00129 A4 0.00129 0.00129 0.01153 0.00129 0.00129 A5 0.00129 0.00129 0.01153 0.00129 0.00129 A6 -0.00258 -0.00259 -0.02305 -0.00258 -0.00259 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 0.15564 A2 0.00218 0.15891 A3 0.00218 -0.00109 0.15891 A4 0.00218 -0.00109 -0.00109 0.15891 A5 0.00218 -0.00109 -0.00109 -0.00109 0.15891 A6 -0.00436 0.00218 0.00218 0.00218 0.00218 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 0.15564 D1 0.00000 0.03068 D2 0.00000 0.00000 0.03068 D3 0.00000 0.00000 0.00000 0.03068 D4 0.00000 0.00000 0.00000 0.00000 0.03068 Eigenvalues --- 0.03068 0.03068 0.03068 0.14402 0.16000 Eigenvalues --- 0.16000 0.16000 0.33873 0.33873 0.33874 Eigenvalues --- 0.35056 0.732691000.000001000.000001000.00000 RFO step: Lambda=-1.71903456D-06. Quartic linear search produced a step of 0.01428. Iteration 1 RMS(Cart)= 0.00099863 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 2.02853 0.00016 0.00005 0.00045 0.00050 2.02904 R2 2.02853 0.00016 0.00005 0.00045 0.00050 2.02904 R3 2.48514 -0.00034 0.00014 -0.00053 -0.00039 2.48475 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 2.02607 0.00025 0.00005 0.00165 0.00170 2.02777 A2 2.12856 -0.00013 -0.00002 -0.00082 -0.00085 2.12771 A3 2.12856 -0.00013 -0.00002 -0.00082 -0.00085 2.12771 A4 2.12856 -0.00013 -0.00002 -0.00082 -0.00085 2.12771 A5 2.12856 -0.00013 -0.00002 -0.00082 -0.00085 2.12771 A6 2.02607 0.00025 0.00005 0.00165 0.00170 2.02777 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.001893 0.001800 NO RMS Displacement 0.000999 0.001200 YES Predicted change in Energy=-8.671884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004663 0.000000 -0.002986 2 1 0 -0.019739 0.000000 1.070627 3 1 0 0.965444 0.000000 -0.463168 4 6 0 -1.110978 0.000000 -0.713592 5 1 0 -1.095901 0.000000 -1.787205 6 1 0 -2.081084 0.000000 -0.253410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073719 0.000000 3 H 1.073719 1.822941 0.000000 4 C 1.314874 2.091468 2.091468 0.000000 5 H 2.091468 3.053740 2.449942 1.073719 0.000000 6 H 2.091468 2.449942 3.053740 1.073719 1.822941 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 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 0.657437 0.000000 2 1 0 -0.911470 1.224971 0.000000 3 1 0 0.911471 1.224971 0.000000 4 6 0 0.000000 -0.657437 0.000000 5 1 0 0.911470 -1.224971 0.000000 6 1 0 -0.911471 -1.224971 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8991686 30.7734867 25.5607733 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of BG symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of BU 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 33.7482018907 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 11 2 2 11 NBsUse= 26 1.00D-06 NBFU= 11 2 2 11 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) 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 integrals in memory in canonical form, NReq= 890888. SCF Done: E(RHF) = -77.6009881841 A.U. after 6 cycles Convg = 0.2605D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117514 0.000000000 0.000075452 2 1 -0.000003755 0.000000000 -0.000057766 3 1 -0.000054120 0.000000000 0.000020620 4 6 -0.000117514 0.000000000 -0.000075452 5 1 0.000003755 0.000000000 0.000057766 6 1 0.000054120 0.000000000 -0.000020620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117514 RMS 0.000053962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070881 RMS 0.000035086 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.36D-01 RLast= 3.13D-03 DXMaxT set to 3.37D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35337 R2 0.01465 0.35339 R3 0.01181 0.01181 0.74285 R4 0.01464 0.01465 0.01181 0.35337 R5 0.01465 0.01466 0.01181 0.01465 0.35339 A1 0.00365 0.00365 -0.02902 0.00365 0.00365 A2 -0.00182 -0.00182 0.01451 -0.00182 -0.00182 A3 -0.00182 -0.00182 0.01451 -0.00182 -0.00182 A4 -0.00182 -0.00182 0.01451 -0.00182 -0.00182 A5 -0.00182 -0.00182 0.01451 -0.00182 -0.00182 A6 0.00365 0.00365 -0.02902 0.00365 0.00365 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 0.15143 A2 0.00428 0.15786 A3 0.00428 -0.00214 0.15786 A4 0.00428 -0.00214 -0.00214 0.15786 A5 0.00428 -0.00214 -0.00214 -0.00214 0.15786 A6 -0.00857 0.00428 0.00428 0.00428 0.00428 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 0.15143 D1 0.00000 0.03068 D2 0.00000 0.00000 0.03068 D3 0.00000 0.00000 0.00000 0.03068 D4 0.00000 0.00000 0.00000 0.00000 0.03068 Eigenvalues --- 0.03068 0.03068 0.03068 0.12938 0.16000 Eigenvalues --- 0.16000 0.16000 0.33873 0.33873 0.33874 Eigenvalues --- 0.39668 0.748421000.000001000.000001000.00000 RFO step: Lambda=-3.78018506D-08. Quartic linear search produced a step of -0.06096. Iteration 1 RMS(Cart)= 0.00006886 RMS(Int)= 0.00000000 Iteration 2 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 2.02904 -0.00006 -0.00003 -0.00012 -0.00015 2.02888 R2 2.02904 -0.00006 -0.00003 -0.00012 -0.00015 2.02888 R3 2.48475 0.00007 0.00002 0.00009 0.00012 2.48487 R4 2.02904 -0.00006 -0.00003 -0.00012 -0.00015 2.02888 R5 2.02904 -0.00006 -0.00003 -0.00012 -0.00015 2.02888 A1 2.02777 0.00001 -0.00010 0.00019 0.00009 2.02785 A2 2.12771 0.00000 0.00005 -0.00010 -0.00004 2.12767 A3 2.12771 0.00000 0.00005 -0.00010 -0.00004 2.12767 A4 2.12771 0.00000 0.00005 -0.00010 -0.00004 2.12767 A5 2.12771 0.00000 0.00005 -0.00010 -0.00004 2.12767 A6 2.02777 0.00001 -0.00010 0.00019 0.00009 2.02785 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000126 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.233712D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0737 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3149 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0737 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0737 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 116.1824 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9088 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9088 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.9088 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.9088 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.1824 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004663 0.000000 -0.002986 2 1 0 -0.019739 0.000000 1.070627 3 1 0 0.965444 0.000000 -0.463168 4 6 0 -1.110978 0.000000 -0.713592 5 1 0 -1.095901 0.000000 -1.787205 6 1 0 -2.081084 0.000000 -0.253410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073719 0.000000 3 H 1.073719 1.822941 0.000000 4 C 1.314874 2.091468 2.091468 0.000000 5 H 2.091468 3.053740 2.449942 1.073719 0.000000 6 H 2.091468 2.449942 3.053740 1.073719 1.822941 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H Largest Abelian subgroup C2H NOp 4 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 0.657437 0.000000 2 1 0 -0.911470 1.224971 0.000000 3 1 0 0.911471 1.224971 0.000000 4 6 0 0.000000 -0.657437 0.000000 5 1 0 0.911470 -1.224971 0.000000 6 1 0 -0.911471 -1.224971 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8991686 30.7734867 25.5607733 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.16616 -11.16595 -1.03830 -0.78872 -0.64669 Alpha occ. eigenvalues -- -0.59085 -0.49891 -0.37975 Alpha virt. eigenvalues -- 0.18666 0.29872 0.31315 0.34372 0.43944 Alpha virt. eigenvalues -- 0.54539 0.87019 0.92608 0.99038 1.08022 Alpha virt. eigenvalues -- 1.11696 1.12832 1.32598 1.35635 1.41176 Alpha virt. eigenvalues -- 1.64641 1.66283 1.97417 Molecular Orbital Coefficients 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O EIGENVALUES -- -11.16616 -11.16595 -1.03830 -0.78872 -0.64669 1 1 C 1S 0.69758 0.69791 -0.16681 -0.12774 0.00000 2 2S 0.06538 0.07107 0.18319 0.13113 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.28004 4 2PY 0.00169 -0.00208 -0.11056 0.14358 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03146 -0.06773 0.36817 0.41836 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.19334 8 3PY -0.00440 0.01564 -0.01588 0.06337 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00180 -0.00028 0.07767 0.13830 -0.14664 11 2S 0.00969 0.00805 0.00396 0.06691 -0.10783 12 3 H 1S -0.00180 -0.00028 0.07767 0.13830 0.14664 13 2S 0.00969 0.00805 0.00396 0.06691 0.10783 14 4 C 1S 0.69758 -0.69791 -0.16681 0.12774 0.00000 15 2S 0.06538 -0.07107 0.18319 -0.13113 0.00000 16 2PX 0.00000 0.00000 0.00000 0.00000 0.28004 17 2PY -0.00169 -0.00208 0.11056 0.14358 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.03146 0.06773 0.36817 -0.41836 0.00000 20 3PX 0.00000 0.00000 0.00000 0.00000 0.19334 21 3PY 0.00440 0.01564 0.01588 0.06337 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.00180 0.00028 0.07767 -0.13830 0.14664 24 2S 0.00969 -0.00805 0.00396 -0.06691 0.10783 25 6 H 1S -0.00180 0.00028 0.07767 -0.13830 -0.14664 26 2S 0.00969 -0.00805 0.00396 -0.06691 -0.10783 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V EIGENVALUES -- -0.59085 -0.49891 -0.37975 0.18666 0.29872 1 1 C 1S 0.00829 0.00000 0.00000 0.00000 -0.09064 2 2S -0.02162 0.00000 0.00000 0.00000 0.03106 3 2PX 0.00000 0.26066 0.00000 0.00000 0.00000 4 2PY 0.36465 0.00000 0.00000 0.00000 0.12958 5 2PZ 0.00000 0.00000 0.32178 0.30230 0.00000 6 3S 0.02857 0.00000 0.00000 0.00000 1.39606 7 3PX 0.00000 0.27727 0.00000 0.00000 0.00000 8 3PY 0.22150 0.00000 0.00000 0.00000 0.63278 9 3PZ 0.00000 0.00000 0.37230 0.76216 0.00000 10 2 H 1S 0.11944 -0.17959 0.00000 0.00000 -0.01583 11 2S 0.11014 -0.15669 0.00000 0.00000 -0.96371 12 3 H 1S 0.11944 0.17959 0.00000 0.00000 -0.01583 13 2S 0.11014 0.15669 0.00000 0.00000 -0.96371 14 4 C 1S 0.00829 0.00000 0.00000 0.00000 -0.09064 15 2S -0.02162 0.00000 0.00000 0.00000 0.03106 16 2PX 0.00000 -0.26066 0.00000 0.00000 0.00000 17 2PY -0.36465 0.00000 0.00000 0.00000 -0.12958 18 2PZ 0.00000 0.00000 0.32178 -0.30230 0.00000 19 3S 0.02857 0.00000 0.00000 0.00000 1.39606 20 3PX 0.00000 -0.27727 0.00000 0.00000 0.00000 21 3PY -0.22150 0.00000 0.00000 0.00000 -0.63278 22 3PZ 0.00000 0.00000 0.37230 -0.76216 0.00000 23 5 H 1S 0.11944 -0.17959 0.00000 0.00000 -0.01583 24 2S 0.11014 -0.15669 0.00000 0.00000 -0.96371 25 6 H 1S 0.11944 0.17959 0.00000 0.00000 -0.01583 26 2S 0.11014 0.15669 0.00000 0.00000 -0.96371 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V EIGENVALUES -- 0.31315 0.34372 0.43944 0.54539 0.87019 1 1 C 1S 0.00000 -0.12098 0.00000 -0.09289 0.01761 2 2S 0.00000 0.04529 0.00000 -0.00642 0.11372 3 2PX 0.21823 0.00000 0.23833 0.00000 0.00000 4 2PY 0.00000 0.08930 0.00000 -0.14252 -0.64204 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.62000 0.00000 2.70241 0.41773 7 3PX 0.80241 0.00000 1.66923 0.00000 0.00000 8 3PY 0.00000 0.30739 0.00000 -2.65724 1.03964 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.05178 -0.02172 -0.04103 0.07126 -0.13155 11 2S 1.00604 -1.00380 1.40735 0.43322 -0.12934 12 3 H 1S -0.05178 -0.02172 0.04103 0.07126 -0.13155 13 2S -1.00604 -1.00380 -1.40735 0.43322 -0.12934 14 4 C 1S 0.00000 0.12098 0.00000 0.09289 0.01761 15 2S 0.00000 -0.04529 0.00000 0.00642 0.11372 16 2PX 0.21823 0.00000 -0.23833 0.00000 0.00000 17 2PY 0.00000 0.08930 0.00000 -0.14252 0.64204 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.00000 -1.62000 0.00000 -2.70241 0.41773 20 3PX 0.80241 0.00000 -1.66923 0.00000 0.00000 21 3PY 0.00000 0.30739 0.00000 -2.65724 -1.03964 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.05178 0.02172 -0.04103 -0.07126 -0.13155 24 2S -1.00604 1.00380 1.40735 -0.43322 -0.12934 25 6 H 1S 0.05178 0.02172 0.04103 -0.07126 -0.13155 26 2S 1.00604 1.00380 -1.40735 -0.43322 -0.12934 16 17 18 19 20 (BU)--V (AU)--V (BG)--V (BU)--V (AG)--V EIGENVALUES -- 0.92608 0.99038 1.08022 1.11696 1.12832 1 1 C 1S 0.00000 0.00000 0.00000 0.09421 0.03720 2 2S 0.00000 0.00000 0.00000 0.00549 0.37242 3 2PX -0.42652 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.56606 -0.19692 5 2PZ 0.00000 0.76298 -0.79675 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.40036 -0.48925 7 3PX 0.70302 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.43702 -0.08344 9 3PZ 0.00000 -0.58055 0.95049 0.00000 0.00000 10 2 H 1S 0.44101 0.00000 0.00000 0.47046 0.60292 11 2S -0.02298 0.00000 0.00000 -0.09882 -0.21492 12 3 H 1S -0.44101 0.00000 0.00000 0.47046 0.60292 13 2S 0.02298 0.00000 0.00000 -0.09882 -0.21492 14 4 C 1S 0.00000 0.00000 0.00000 -0.09421 0.03720 15 2S 0.00000 0.00000 0.00000 -0.00549 0.37242 16 2PX -0.42652 0.00000 0.00000 0.00000 0.00000 17 2PY 0.00000 0.00000 0.00000 0.56606 0.19692 18 2PZ 0.00000 0.76298 0.79675 0.00000 0.00000 19 3S 0.00000 0.00000 0.00000 0.40036 -0.48925 20 3PX 0.70302 0.00000 0.00000 0.00000 0.00000 21 3PY 0.00000 0.00000 0.00000 -0.43702 0.08344 22 3PZ 0.00000 -0.58055 -0.95049 0.00000 0.00000 23 5 H 1S -0.44101 0.00000 0.00000 -0.47046 0.60292 24 2S 0.02298 0.00000 0.00000 0.09882 -0.21492 25 6 H 1S 0.44101 0.00000 0.00000 -0.47046 0.60292 26 2S -0.02298 0.00000 0.00000 0.09882 -0.21492 21 22 23 24 25 (AG)--V (BU)--V (BU)--V (AG)--V (AG)--V EIGENVALUES -- 1.32598 1.35635 1.41176 1.64641 1.66283 1 1 C 1S 0.00000 0.00000 0.02246 0.00000 0.03312 2 2S 0.00000 0.00000 -0.13451 0.00000 -1.19957 3 2PX -0.82911 -0.68915 0.00000 -0.29507 0.00000 4 2PY 0.00000 0.00000 -0.73736 0.00000 -0.17836 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.34292 0.00000 1.66279 7 3PX 1.89206 0.84973 0.00000 2.51555 0.00000 8 3PY 0.00000 0.00000 1.31890 0.00000 0.35079 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.28114 -0.47809 0.46425 0.69709 0.20901 11 2S 1.08408 0.89354 -0.76156 0.60655 -0.67733 12 3 H 1S 0.28114 0.47809 0.46425 -0.69709 0.20900 13 2S -1.08408 -0.89354 -0.76156 -0.60655 -0.67733 14 4 C 1S 0.00000 0.00000 -0.02246 0.00000 0.03312 15 2S 0.00000 0.00000 0.13451 0.00000 -1.19957 16 2PX 0.82911 -0.68915 0.00000 0.29507 0.00000 17 2PY 0.00000 0.00000 -0.73736 0.00000 0.17836 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.00000 0.00000 0.34292 0.00000 1.66279 20 3PX -1.89206 0.84973 0.00000 -2.51555 0.00000 21 3PY 0.00000 0.00000 1.31890 0.00000 -0.35079 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.28114 0.47809 -0.46425 0.69709 0.20901 24 2S 1.08408 -0.89354 0.76156 0.60655 -0.67733 25 6 H 1S 0.28114 -0.47809 -0.46425 -0.69709 0.20900 26 2S -1.08408 0.89354 0.76156 -0.60655 -0.67733 26 (BU)--V EIGENVALUES -- 1.97417 1 1 C 1S -0.00093 2 2S -1.41856 3 2PX 0.00000 4 2PY 0.10419 5 2PZ 0.00000 6 3S 3.92208 7 3PX 0.00000 8 3PY -1.18732 9 3PZ 0.00000 10 2 H 1S -0.11335 11 2S -0.35495 12 3 H 1S -0.11335 13 2S -0.35495 14 4 C 1S 0.00093 15 2S 1.41856 16 2PX 0.00000 17 2PY 0.10419 18 2PZ 0.00000 19 3S -3.92208 20 3PX 0.00000 21 3PY -1.18732 22 3PZ 0.00000 23 5 H 1S 0.11335 24 2S 0.35495 25 6 H 1S 0.11335 26 2S 0.35495 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.03581 2 2S 0.09544 0.12109 3 2PX 0.00000 0.00000 0.29273 4 2PY 0.00570 -0.01869 0.00000 0.33164 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20709 6 3S -0.36767 0.22963 0.00000 0.05974 0.00000 7 3PX 0.00000 0.00000 0.25283 0.00000 0.00000 8 3PY 0.00847 0.00287 0.00000 0.18317 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23960 10 2 H 1S -0.06217 0.05929 -0.17575 0.10964 0.00000 11 2S 0.00816 0.01665 -0.14208 0.09867 0.00000 12 3 H 1S -0.06217 0.05929 0.17575 0.10964 0.00000 13 2S 0.00816 0.01665 0.14208 0.09867 0.00000 14 4 C 1S 0.02224 -0.03596 0.00000 0.08487 0.00000 15 2S -0.03596 0.03211 0.00000 -0.09341 0.00000 16 2PX 0.00000 0.00000 0.02095 0.00000 0.00000 17 2PY -0.08487 0.09341 0.00000 -0.24915 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.20709 19 3S 0.03517 0.02944 0.00000 -0.18111 0.00000 20 3PX 0.00000 0.00000 -0.03627 0.00000 0.00000 21 3PY 0.00281 0.03481 0.00000 -0.14690 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.23960 23 5 H 1S 0.00929 -0.01317 -0.01150 0.03021 0.00000 24 2S 0.01987 -0.02074 -0.02129 0.06030 0.00000 25 6 H 1S 0.00929 -0.01317 0.01150 0.03021 0.00000 26 2S 0.01987 -0.02074 0.02129 0.06030 0.00000 6 7 8 9 10 6 3S 0.63393 7 3PX 0.00000 0.22852 8 3PY 0.05215 0.00000 0.10719 9 3PZ 0.00000 0.00000 0.00000 0.27722 10 2 H 1S 0.17989 -0.15629 0.06798 0.00000 0.18637 11 2S 0.06350 -0.12859 0.05732 0.00000 0.13330 12 3 H 1S 0.17989 0.15629 0.06798 0.00000 -0.02865 13 2S 0.06350 0.12859 0.05732 0.00000 -0.04251 14 4 C 1S 0.03517 0.00000 -0.00281 0.00000 0.00929 15 2S 0.02944 0.00000 -0.03481 0.00000 -0.01317 16 2PX 0.00000 -0.03627 0.00000 0.00000 0.01150 17 2PY 0.18111 0.00000 -0.14690 0.00000 -0.03021 18 2PZ 0.00000 0.00000 0.00000 0.23960 0.00000 19 3S -0.08452 0.00000 -0.04967 0.00000 -0.05163 20 3PX 0.00000 -0.07900 0.00000 0.00000 0.04289 21 3PY 0.04967 0.00000 -0.09015 0.00000 -0.03294 22 3PZ 0.00000 0.00000 0.00000 0.27722 0.00000 23 5 H 1S -0.05163 -0.04289 0.03294 0.00000 0.02385 24 2S -0.04629 -0.04520 0.03985 0.00000 0.03304 25 6 H 1S -0.05163 0.04289 0.03294 0.00000 -0.01915 26 2S -0.04629 0.04520 0.03985 0.00000 -0.01627 11 12 13 14 15 11 2S 0.10593 12 3 H 1S -0.04251 0.18637 13 2S -0.03879 0.13330 0.10593 14 4 C 1S 0.01987 0.00929 0.01987 2.03581 15 2S -0.02074 -0.01317 -0.02074 0.09544 0.12109 16 2PX 0.02129 -0.01150 -0.02129 0.00000 0.00000 17 2PY -0.06030 -0.03021 -0.06030 -0.00570 0.01869 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.04629 -0.05163 -0.04629 -0.36767 0.22963 20 3PX 0.04520 -0.04289 -0.04520 0.00000 0.00000 21 3PY -0.03985 -0.03294 -0.03985 -0.00847 -0.00287 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.03304 -0.01915 -0.01627 -0.06217 0.05929 24 2S 0.04125 -0.01627 -0.01045 0.00816 0.01665 25 6 H 1S -0.01627 0.02385 0.03304 -0.06217 0.05929 26 2S -0.01045 0.03304 0.04125 0.00816 0.01665 16 17 18 19 20 16 2PX 0.29273 17 2PY 0.00000 0.33164 18 2PZ 0.00000 0.00000 0.20709 19 3S 0.00000 -0.05974 0.00000 0.63393 20 3PX 0.25283 0.00000 0.00000 0.00000 0.22852 21 3PY 0.00000 0.18317 0.00000 -0.05215 0.00000 22 3PZ 0.00000 0.00000 0.23960 0.00000 0.00000 23 5 H 1S 0.17575 -0.10964 0.00000 0.17989 0.15629 24 2S 0.14208 -0.09867 0.00000 0.06350 0.12859 25 6 H 1S -0.17575 -0.10964 0.00000 0.17989 -0.15629 26 2S -0.14208 -0.09867 0.00000 0.06350 -0.12859 21 22 23 24 25 21 3PY 0.10719 22 3PZ 0.00000 0.27722 23 5 H 1S -0.06798 0.00000 0.18637 24 2S -0.05732 0.00000 0.13330 0.10593 25 6 H 1S -0.06798 0.00000 -0.02865 -0.04251 0.18637 26 2S -0.05732 0.00000 -0.04251 -0.03879 0.13330 26 26 2S 0.10593 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.03581 2 2S 0.01827 0.12109 3 2PX 0.00000 0.00000 0.29273 4 2PY 0.00000 0.00000 0.00000 0.33164 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20709 6 3S -0.06630 0.17483 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13374 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09689 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12674 10 2 H 1S -0.00129 0.01211 0.04549 0.01767 0.00000 11 2S 0.00067 0.00680 0.02843 0.01229 0.00000 12 3 H 1S -0.00129 0.01211 0.04549 0.01767 0.00000 13 2S 0.00067 0.00680 0.02843 0.01229 0.00000 14 4 C 1S 0.00000 -0.00028 0.00000 -0.00182 0.00000 15 2S -0.00028 0.00400 0.00000 0.01885 0.00000 16 2PX 0.00000 0.00000 0.00152 0.00000 0.00000 17 2PY -0.00182 0.01885 0.00000 0.07109 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.01504 19 3S 0.00196 0.00877 0.00000 0.03978 0.00000 20 3PX 0.00000 0.00000 -0.00724 0.00000 0.00000 21 3PY 0.00033 0.01775 0.00000 0.02776 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.04786 23 5 H 1S 0.00000 -0.00003 -0.00003 -0.00015 0.00000 24 2S 0.00021 -0.00160 -0.00077 -0.00448 0.00000 25 6 H 1S 0.00000 -0.00003 -0.00003 -0.00015 0.00000 26 2S 0.00021 -0.00160 -0.00077 -0.00448 0.00000 6 7 8 9 10 6 3S 0.63393 7 3PX 0.00000 0.22852 8 3PY 0.00000 0.00000 0.10719 9 3PZ 0.00000 0.00000 0.00000 0.27722 10 2 H 1S 0.06216 0.06712 0.01818 0.00000 0.18637 11 2S 0.04297 0.06411 0.01779 0.00000 0.08610 12 3 H 1S 0.06216 0.06712 0.01818 0.00000 -0.00018 13 2S 0.04297 0.06411 0.01779 0.00000 -0.00457 14 4 C 1S 0.00196 0.00000 0.00033 0.00000 0.00000 15 2S 0.00877 0.00000 0.01775 0.00000 -0.00003 16 2PX 0.00000 -0.00724 0.00000 0.00000 -0.00003 17 2PY 0.03978 0.00000 0.02776 0.00000 -0.00015 18 2PZ 0.00000 0.00000 0.00000 0.04786 0.00000 19 3S -0.04617 0.00000 0.02984 0.00000 -0.00285 20 3PX 0.00000 -0.04316 0.00000 0.00000 -0.00293 21 3PY 0.02984 0.00000 0.01030 0.00000 -0.00465 22 3PZ 0.00000 0.00000 0.00000 0.15144 0.00000 23 5 H 1S -0.00285 -0.00293 -0.00465 0.00000 0.00000 24 2S -0.01054 -0.00758 -0.01381 0.00000 0.00014 25 6 H 1S -0.00285 -0.00293 -0.00465 0.00000 0.00000 26 2S -0.01054 -0.00758 -0.01381 0.00000 -0.00041 11 12 13 14 15 11 2S 0.10593 12 3 H 1S -0.00457 0.18637 13 2S -0.01308 0.08610 0.10593 14 4 C 1S 0.00021 0.00000 0.00021 2.03581 15 2S -0.00160 -0.00003 -0.00160 0.01827 0.12109 16 2PX -0.00077 -0.00003 -0.00077 0.00000 0.00000 17 2PY -0.00448 -0.00015 -0.00448 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.01054 -0.00285 -0.01054 -0.06630 0.17483 20 3PX -0.00758 -0.00293 -0.00758 0.00000 0.00000 21 3PY -0.01381 -0.00465 -0.01381 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.00014 0.00000 -0.00041 -0.00129 0.01211 24 2S 0.00195 -0.00041 -0.00147 0.00067 0.00680 25 6 H 1S -0.00041 0.00000 0.00014 -0.00129 0.01211 26 2S -0.00147 0.00014 0.00195 0.00067 0.00680 16 17 18 19 20 16 2PX 0.29273 17 2PY 0.00000 0.33164 18 2PZ 0.00000 0.00000 0.20709 19 3S 0.00000 0.00000 0.00000 0.63393 20 3PX 0.13374 0.00000 0.00000 0.00000 0.22852 21 3PY 0.00000 0.09689 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.12674 0.00000 0.00000 23 5 H 1S 0.04549 0.01767 0.00000 0.06216 0.06712 24 2S 0.02843 0.01229 0.00000 0.04297 0.06411 25 6 H 1S 0.04549 0.01767 0.00000 0.06216 0.06712 26 2S 0.02843 0.01229 0.00000 0.04297 0.06411 21 22 23 24 25 21 3PY 0.10719 22 3PZ 0.00000 0.27722 23 5 H 1S 0.01818 0.00000 0.18637 24 2S 0.01779 0.00000 0.08610 0.10593 25 6 H 1S 0.01818 0.00000 -0.00018 -0.00457 0.18637 26 2S 0.01779 0.00000 -0.00457 -0.01308 0.08610 26 26 2S 0.10593 Gross orbital populations: 1 1 1 C 1S 1.98718 2 2S 0.39784 3 2PX 0.56700 4 2PY 0.63485 5 2PZ 0.39673 6 3S 0.96010 7 3PX 0.55329 8 3PY 0.32508 9 3PZ 0.60327 10 2 H 1S 0.47824 11 2S 0.30909 12 3 H 1S 0.47824 13 2S 0.30909 14 4 C 1S 1.98718 15 2S 0.39784 16 2PX 0.56700 17 2PY 0.63485 18 2PZ 0.39673 19 3S 0.96010 20 3PX 0.55329 21 3PY 0.32508 22 3PZ 0.60327 23 5 H 1S 0.47824 24 2S 0.30909 25 6 H 1S 0.47824 26 2S 0.30909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203565 0.394518 0.394518 0.531174 -0.049219 -0.049219 2 H 0.394518 0.464494 -0.022400 -0.049219 0.002234 -0.002296 3 H 0.394518 -0.022400 0.464494 -0.049219 -0.002296 0.002234 4 C 0.531174 -0.049219 -0.049219 5.203565 0.394518 0.394518 5 H -0.049219 0.002234 -0.002296 0.394518 0.464494 -0.022400 6 H -0.049219 -0.002296 0.002234 0.394518 -0.022400 0.464494 Mulliken atomic charges: 1 1 C -0.425338 2 H 0.212669 3 H 0.212669 4 C -0.425338 5 H 0.212669 6 H 0.212669 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 81.5971 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= -12.3267 YY= -12.0968 ZZ= -15.6231 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0221 YY= 1.2521 ZZ= -2.2742 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= -24.7660 YYYY= -64.1294 ZZZZ= -16.3217 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.2757 XXZZ= -7.4691 YYZZ= -14.5569 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.374820189066D+01 E-N=-2.475746598763D+02 KE= 7.742694356299D+01 Symmetry AG KE= 3.941157829961D+01 Symmetry BG KE= 4.672164206149D-33 Symmetry AU KE= 1.947090223684D+00 Symmetry BU KE= 3.606827503970D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.16616 15.86997 2 (BU)--O -11.16595 15.86854 3 (AG)--O -1.03830 1.53137 4 (BU)--O -0.78872 1.24209 5 (BU)--O -0.64669 0.92351 6 (AG)--O -0.59085 1.26438 7 (AG)--O -0.49891 1.04006 8 (AU)--O -0.37975 0.97355 9 (BG)--V 0.18666 1.10245 10 (AG)--V 0.29872 0.91591 11 (BU)--V 0.31315 0.85813 12 (BU)--V 0.34372 1.14967 13 (AG)--V 0.43944 0.95343 14 (BU)--V 0.54539 1.24753 15 (AG)--V 0.87019 1.90102 16 (BU)--V 0.92608 1.81684 17 (AU)--V 0.99038 2.56740 18 (BG)--V 1.08022 2.82973 19 (BU)--V 1.11696 2.84444 20 (AG)--V 1.12832 2.16057 21 (AG)--V 1.32598 3.33279 22 (BU)--V 1.35635 3.07722 23 (BU)--V 1.41176 3.39978 24 (AG)--V 1.64641 2.43310 25 (AG)--V 1.66283 3.20837 26 (BU)--V 1.97417 3.32981 Total kinetic energy from orbitals= 7.742694356299D+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_abinitio Storage needed: 2186 in NPA, 2827 in NBO ( 32767866 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99859 -11.00003 2 C 1 S Val( 2S) 1.03747 -0.22116 3 C 1 S Ryd( 3S) 0.00137 1.69347 4 C 1 px Val( 2p) 1.22162 -0.03180 5 C 1 px Ryd( 3p) 0.00385 1.29041 6 C 1 py Val( 2p) 1.15789 -0.05337 7 C 1 py Ryd( 3p) 0.00532 0.89968 8 C 1 pz Val( 2p) 0.99771 -0.07064 9 C 1 pz Ryd( 3p) 0.00229 1.00940 10 H 2 S Val( 1S) 0.78618 0.17039 11 H 2 S Ryd( 2S) 0.00076 0.90697 12 H 3 S Val( 1S) 0.78618 0.17039 13 H 3 S Ryd( 2S) 0.00076 0.90697 14 C 4 S Cor( 1S) 1.99859 -11.00003 15 C 4 S Val( 2S) 1.03747 -0.22116 16 C 4 S Ryd( 3S) 0.00137 1.69347 17 C 4 px Val( 2p) 1.22162 -0.03180 18 C 4 px Ryd( 3p) 0.00385 1.29041 19 C 4 py Val( 2p) 1.15789 -0.05337 20 C 4 py Ryd( 3p) 0.00532 0.89968 21 C 4 pz Val( 2p) 0.99771 -0.07064 22 C 4 pz Ryd( 3p) 0.00229 1.00940 23 H 5 S Val( 1S) 0.78618 0.17039 24 H 5 S Ryd( 2S) 0.00076 0.90697 25 H 6 S Val( 1S) 0.78618 0.17039 26 H 6 S Ryd( 2S) 0.00076 0.90697 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.42611 1.99859 4.41470 0.01282 6.42611 H 2 0.21306 0.00000 0.78618 0.00076 0.78694 H 3 0.21306 0.00000 0.78618 0.00076 0.78694 C 4 -0.42611 1.99859 4.41470 0.01282 6.42611 H 5 0.21306 0.00000 0.78618 0.00076 0.78694 H 6 0.21306 0.00000 0.78618 0.00076 0.78694 ======================================================================= * Total * 0.00000 3.99718 11.97413 0.02869 16.00000 Natural Population -------------------------------------------------------- Core 3.99718 ( 99.9295% of 4) Valence 11.97413 ( 99.7844% of 12) Natural Minimal Basis 15.97131 ( 99.8207% of 16) Natural Rydberg Basis 0.02869 ( 0.1793% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.38)3p( 0.01) H 2 1S( 0.79) H 3 1S( 0.79) C 4 [core]2S( 1.04)2p( 3.38)3p( 0.01) 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 15.94444 0.05556 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 4 -------------------------------------------------------- Core 3.99719 ( 99.930% of 4) Valence Lewis 11.94725 ( 99.560% of 12) ================== ============================ Total Lewis 15.94444 ( 99.653% of 16) ----------------------------------------------------- Valence non-Lewis 0.04199 ( 0.262% of 16) Rydberg non-Lewis 0.01358 ( 0.085% of 16) ================== ============================ Total non-Lewis 0.05556 ( 0.347% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98846) BD ( 1) C 1 - H 2 ( 60.72%) 0.7792* C 1 s( 30.50%)p 2.28( 69.50%) 0.0002 -0.5521 0.0121 0.7070 -0.0120 -0.4413 -0.0154 0.0000 0.0000 ( 39.28%) 0.6267* H 2 s(100.00%) -1.0000 -0.0005 2. (1.98846) 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 0.7070 -0.0120 0.4413 0.0154 0.0000 0.0000 ( 39.28%) 0.6267* H 3 s(100.00%) 1.0000 0.0005 3. (2.00000) BD ( 1) C 1 - C 4 ( 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 4 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 4. (1.99340) BD ( 2) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 39.07%)p 1.56( 60.93%) 0.0001 0.6244 0.0277 0.0000 0.0000 -0.7784 -0.0590 0.0000 0.0000 ( 50.00%) 0.7071* C 4 s( 39.07%)p 1.56( 60.93%) 0.0001 0.6244 0.0277 0.0000 0.0000 0.7784 0.0590 0.0000 0.0000 5. (1.98846) BD ( 1) C 4 - H 5 ( 60.72%) 0.7792* C 4 s( 30.50%)p 2.28( 69.50%) -0.0002 0.5521 -0.0121 0.7070 -0.0120 -0.4413 -0.0154 0.0000 0.0000 ( 39.28%) 0.6267* H 5 s(100.00%) 1.0000 0.0005 6. (1.98846) BD ( 1) C 4 - H 6 ( 60.72%) 0.7792* C 4 s( 30.50%)p 2.28( 69.50%) 0.0002 -0.5521 0.0121 0.7070 -0.0120 0.4413 0.0154 0.0000 0.0000 ( 39.28%) 0.6267* 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 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 8. (1.99860) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 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 0.0169 0.9999 0.0000 0.0000 0.0000 0.0000 10. (0.00161) RY*( 2) C 1 s( 12.65%)p 6.91( 87.35%) 0.0000 -0.0200 0.3551 0.0000 0.0000 0.0673 -0.9322 0.0000 0.0000 11. (0.00002) RY*( 3) C 1 s( 87.29%)p 0.15( 12.71%) 12. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00076) RY*( 1) H 2 s(100.00%) -0.0005 1.0000 14. (0.00076) RY*( 1) H 3 s(100.00%) -0.0005 1.0000 15. (0.00364) RY*( 1) C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0169 0.9999 0.0000 0.0000 0.0000 0.0000 16. (0.00161) RY*( 2) C 4 s( 12.65%)p 6.91( 87.35%) 0.0000 -0.0200 0.3551 0.0000 0.0000 -0.0673 0.9322 0.0000 0.0000 17. (0.00002) RY*( 3) C 4 s( 87.29%)p 0.15( 12.71%) 18. (0.00000) RY*( 4) C 4 s( 0.00%)p 1.00(100.00%) 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. (0.00843) BD*( 1) C 1 - H 2 ( 39.28%) 0.6267* C 1 s( 30.50%)p 2.28( 69.50%) -0.0002 0.5521 -0.0121 -0.7070 0.0120 0.4413 0.0154 0.0000 0.0000 ( 60.72%) -0.7792* H 2 s(100.00%) 1.0000 0.0005 22. (0.00843) BD*( 1) C 1 - H 3 ( 39.28%) 0.6267* C 1 s( 30.50%)p 2.28( 69.50%) 0.0002 -0.5521 0.0121 -0.7070 0.0120 -0.4413 -0.0154 0.0000 0.0000 ( 60.72%) -0.7792* H 3 s(100.00%) -1.0000 -0.0005 23. (0.00000) BD*( 1) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00(100.00%) ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00(100.00%) 24. (0.00828) BD*( 2) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 39.07%)p 1.56( 60.93%) 0.0001 0.6244 0.0277 0.0000 0.0000 -0.7784 -0.0590 0.0000 0.0000 ( 50.00%) -0.7071* C 4 s( 39.07%)p 1.56( 60.93%) 0.0001 0.6244 0.0277 0.0000 0.0000 0.7784 0.0590 0.0000 0.0000 25. (0.00843) BD*( 1) C 4 - H 5 ( 39.28%) 0.6267* C 4 s( 30.50%)p 2.28( 69.50%) 0.0002 -0.5521 0.0121 -0.7070 0.0120 0.4413 0.0154 0.0000 0.0000 ( 60.72%) -0.7792* H 5 s(100.00%) -1.0000 -0.0005 26. (0.00843) BD*( 1) C 4 - H 6 ( 39.28%) 0.6267* C 4 s( 30.50%)p 2.28( 69.50%) -0.0002 0.5521 -0.0121 -0.7070 0.0120 -0.4413 -0.0154 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 - H 2 90.0 148.1 90.0 146.7 1.4 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 31.9 90.0 33.3 1.4 -- -- -- 3. BD ( 1) C 1 - C 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 4 - H 5 90.0 328.1 90.0 326.7 1.4 -- -- -- 6. BD ( 1) C 4 - H 6 90.0 211.9 90.0 213.3 1.4 -- -- -- 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 / 15. RY*( 1) C 4 2.39 2.00 0.062 1. BD ( 1) C 1 - H 2 / 16. RY*( 2) C 4 0.64 1.65 0.029 1. BD ( 1) C 1 - H 2 / 24. BD*( 2) C 1 - C 4 2.66 1.69 0.060 1. BD ( 1) C 1 - H 2 / 25. BD*( 1) C 4 - H 5 5.14 1.45 0.077 2. BD ( 1) C 1 - H 3 / 15. RY*( 1) C 4 2.39 2.00 0.062 2. BD ( 1) C 1 - H 3 / 16. RY*( 2) C 4 0.64 1.65 0.029 2. BD ( 1) C 1 - H 3 / 24. BD*( 2) C 1 - C 4 2.66 1.69 0.060 2. BD ( 1) C 1 - H 3 / 26. BD*( 1) C 4 - H 6 5.14 1.45 0.077 4. BD ( 2) C 1 - C 4 / 21. BD*( 1) C 1 - H 2 2.08 1.75 0.054 4. BD ( 2) C 1 - C 4 / 22. BD*( 1) C 1 - H 3 2.08 1.75 0.054 4. BD ( 2) C 1 - C 4 / 25. BD*( 1) C 4 - H 5 2.08 1.75 0.054 4. BD ( 2) C 1 - C 4 / 26. BD*( 1) C 4 - H 6 2.08 1.75 0.054 5. BD ( 1) C 4 - H 5 / 9. RY*( 1) C 1 2.39 2.00 0.062 5. BD ( 1) C 4 - H 5 / 10. RY*( 2) C 1 0.64 1.65 0.029 5. BD ( 1) C 4 - H 5 / 21. BD*( 1) C 1 - H 2 5.14 1.45 0.077 5. BD ( 1) C 4 - H 5 / 24. BD*( 2) C 1 - C 4 2.66 1.69 0.060 6. BD ( 1) C 4 - H 6 / 9. RY*( 1) C 1 2.39 2.00 0.062 6. BD ( 1) C 4 - H 6 / 10. RY*( 2) C 1 0.64 1.65 0.029 6. BD ( 1) C 4 - H 6 / 22. BD*( 1) C 1 - H 3 5.14 1.45 0.077 6. BD ( 1) C 4 - H 6 / 24. BD*( 2) C 1 - C 4 2.66 1.69 0.060 7. CR ( 1) C 1 / 13. RY*( 1) H 2 1.74 11.91 0.129 7. CR ( 1) C 1 / 14. RY*( 1) H 3 1.74 11.91 0.129 7. CR ( 1) C 1 / 16. RY*( 2) C 4 5.78 11.94 0.235 7. CR ( 1) C 1 / 24. BD*( 2) C 1 - C 4 1.43 11.98 0.117 7. CR ( 1) C 1 / 25. BD*( 1) C 4 - H 5 0.53 11.74 0.071 7. CR ( 1) C 1 / 26. BD*( 1) C 4 - H 6 0.53 11.74 0.071 8. CR ( 1) C 4 / 10. RY*( 2) C 1 5.78 11.94 0.235 8. CR ( 1) C 4 / 19. RY*( 1) H 5 1.74 11.91 0.129 8. CR ( 1) C 4 / 20. RY*( 1) H 6 1.74 11.91 0.129 8. CR ( 1) C 4 / 21. BD*( 1) C 1 - H 2 0.53 11.74 0.071 8. CR ( 1) C 4 / 22. BD*( 1) C 1 - H 3 0.53 11.74 0.071 8. CR ( 1) C 4 / 24. BD*( 2) C 1 - C 4 1.43 11.98 0.117 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4) 1. BD ( 1) C 1 - H 2 1.98846 -0.70709 25(v),24(g),15(v),16(v) 2. BD ( 1) C 1 - H 3 1.98846 -0.70709 26(v),24(g),15(v),16(v) 3. BD ( 1) C 1 - C 4 2.00000 -0.37975 4. BD ( 2) C 1 - C 4 1.99340 -1.00711 21(g),22(g),25(g),26(g) 5. BD ( 1) C 4 - H 5 1.98846 -0.70709 21(v),24(g),9(v),10(v) 6. BD ( 1) C 4 - H 6 1.98846 -0.70709 22(v),24(g),9(v),10(v) 7. CR ( 1) C 1 1.99860 -11.00027 16(v),13(v),14(v),24(g) 25(v),26(v) 8. CR ( 1) C 4 1.99860 -11.00027 10(v),19(v),20(v),24(g) 21(v),22(v) 9. RY*( 1) C 1 0.00364 1.29244 10. RY*( 2) C 1 0.00161 0.94332 11. RY*( 3) C 1 0.00002 1.62430 12. RY*( 4) C 1 0.00000 1.01975 13. RY*( 1) H 2 0.00076 0.90659 14. RY*( 1) H 3 0.00076 0.90659 15. RY*( 1) C 4 0.00364 1.29244 16. RY*( 2) C 4 0.00161 0.94332 17. RY*( 3) C 4 0.00002 1.62430 18. RY*( 4) C 4 0.00000 1.01975 19. RY*( 1) H 5 0.00076 0.90659 20. RY*( 1) H 6 0.00076 0.90659 21. BD*( 1) C 1 - H 2 0.00843 0.74360 22. BD*( 1) C 1 - H 3 0.00843 0.74360 23. BD*( 1) C 1 - C 4 0.00000 0.21777 24. BD*( 2) C 1 - C 4 0.00828 0.97900 25. BD*( 1) C 4 - H 5 0.00843 0.74360 26. BD*( 1) C 4 - H 6 0.00843 0.74360 ------------------------------- Total Lewis 15.94444 ( 99.6527%) Valence non-Lewis 0.04199 ( 0.2624%) Rydberg non-Lewis 0.01358 ( 0.0848%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 Variables: B1=1.0737194 B2=1.07371944 B3=1.314874 B4=1.0737194 B5=1.07371944 A1=116.18244954 A2=121.90877465 A3=121.90877581 A4=121.90877465 D1=180. D2=0. D3=180. 1|1|UNPC-UNK|FOpt|RHF|3-21G|C2H4|PCUSER|14-Nov-2010|0||# opt hf/3-21g geom=connectivity pop=(full,nbo) gfprint||ethene_opt_abinitio||0,1|C,- 0.0046626455,0.,-0.0029863329|H,-0.019739282,0.,1.070627217|H,0.965443 5607,0.,-0.4631682417|C,-1.110978104,0.,-0.7135915183|H,-1.0959014674, 0.,-1.7872050682|H,-2.0810843102,0.,-0.2534096095||Version=IA32W-G03Re vE.01|State=1-AG|HF=-77.6009882|RMSD=2.605e-009|RMSF=5.396e-005|Therma l=0.|Dipole=0.,0.,0.|PG=C02H [SGH(C2H4)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Nov 14 15:38:05 2010.