Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_6172/Gau-6210.inp -scrdir=/var/condor/execute/dir_6172/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 6211. 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: EM64L-G03RevE.01 11-Sep-2007 24-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=660MB %NoSave %Chk=chk.chk %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------- # opt hf/3-21g geom=connectivity pop=full ----------------------------------------- 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=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=3,19=2,28=1/1; 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; 99/9=1/99; ---------- Alkene Opt ---------- 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 1.07366 B2 1.07365 B3 1.3151 B4 1.07366 B5 1.07365 A1 116.2169 A2 121.90272 A3 121.88037 A4 121.90272 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) 1.0737 estimate D2E/DX2 ! ! R2 R(1,3) 1.0736 estimate D2E/DX2 ! ! R3 R(1,4) 1.3151 estimate D2E/DX2 ! ! R4 R(4,5) 1.0737 estimate D2E/DX2 ! ! R5 R(4,6) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2169 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8804 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.9027 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.8804 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.9027 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.2169 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 1.073659 3 1 0 0.963198 0.000000 -0.474305 4 6 0 -1.116721 0.000000 -0.694567 5 1 0 -1.116721 0.000000 -1.768225 6 1 0 -2.079919 0.000000 -0.220262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073659 0.000000 3 H 1.073646 1.823168 0.000000 4 C 1.315100 2.091336 2.091549 0.000000 5 H 2.091336 3.053419 2.449549 1.073659 0.000000 6 H 2.091549 2.449549 3.053702 1.073646 1.823168 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 0.657550 0.000000 2 1 0 -0.911700 1.224600 0.000000 3 1 0 0.911468 1.224949 0.000000 4 6 0 0.000000 -0.657550 0.000000 5 1 0 0.911700 -1.224600 0.000000 6 1 0 -0.911468 -1.224949 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8615851 30.7704423 25.5575945 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 131072 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 33.7465447526 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= 891485. SCF Done: E(RHF) = -77.6009881121 A.U. after 8 cycles Convg = 0.9393D-08 -V/T = 2.0023 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 -- -11.16616 -11.16596 -1.03825 -0.78873 -0.64675 Alpha occ. eigenvalues -- -0.59074 -0.49901 -0.37969 Alpha virt. eigenvalues -- 0.18661 0.29869 0.31321 0.34376 0.43941 Alpha virt. eigenvalues -- 0.54525 0.87024 0.92614 0.99043 1.08020 Alpha virt. eigenvalues -- 1.11682 1.12824 1.32603 1.35646 1.41166 Alpha virt. eigenvalues -- 1.64672 1.66291 1.97409 Molecular Orbital Coefficients 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O EIGENVALUES -- -11.16616 -11.16596 -1.03825 -0.78873 -0.64675 1 1 C 1S 0.69758 0.69791 -0.16680 -0.12775 0.00000 2 2S 0.06538 0.07107 0.18316 0.13115 0.00000 3 2PX 0.00000 0.00000 -0.00001 -0.00001 0.28003 4 2PY 0.00169 -0.00207 -0.11050 0.14355 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03146 -0.06772 0.36818 0.41840 -0.00003 7 3PX 0.00000 0.00000 -0.00001 -0.00001 0.19333 8 3PY -0.00440 0.01564 -0.01590 0.06333 0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00180 -0.00028 0.07770 0.13830 -0.14666 11 2S 0.00969 0.00805 0.00397 0.06690 -0.10782 12 3 H 1S -0.00180 -0.00028 0.07770 0.13832 0.14664 13 2S 0.00969 0.00805 0.00398 0.06692 0.10780 14 4 C 1S 0.69758 -0.69791 -0.16680 0.12775 0.00000 15 2S 0.06538 -0.07107 0.18316 -0.13115 0.00000 16 2PX 0.00000 0.00000 0.00001 -0.00001 0.28003 17 2PY -0.00169 -0.00207 0.11050 0.14355 0.00002 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.03146 0.06772 0.36818 -0.41840 0.00003 20 3PX 0.00000 0.00000 0.00001 -0.00001 0.19333 21 3PY 0.00440 0.01564 0.01590 0.06333 0.00003 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.00180 0.00028 0.07770 -0.13830 0.14666 24 2S 0.00969 -0.00805 0.00397 -0.06690 0.10782 25 6 H 1S -0.00180 0.00028 0.07770 -0.13832 -0.14664 26 2S 0.00969 -0.00805 0.00398 -0.06692 -0.10780 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V EIGENVALUES -- -0.59074 -0.49901 -0.37969 0.18661 0.29869 1 1 C 1S 0.00829 -0.00001 0.00000 0.00000 -0.09065 2 2S -0.02161 0.00002 0.00000 0.00000 0.03107 3 2PX 0.00008 0.26069 0.00000 0.00000 -0.00003 4 2PY 0.36466 -0.00014 0.00000 0.00000 0.12952 5 2PZ 0.00000 0.00000 0.32176 0.30231 0.00000 6 3S 0.02847 0.00004 0.00000 0.00000 1.39597 7 3PX 0.00011 0.27724 0.00000 0.00000 -0.00025 8 3PY 0.22155 -0.00008 0.00000 0.00000 0.63250 9 3PZ 0.00000 0.00000 0.37235 0.76203 0.00000 10 2 H 1S 0.11935 -0.17964 0.00000 0.00000 -0.01587 11 2S 0.11012 -0.15670 0.00000 0.00000 -0.96368 12 3 H 1S 0.11950 0.17954 0.00000 0.00000 -0.01585 13 2S 0.11020 0.15657 0.00000 0.00000 -0.96351 14 4 C 1S 0.00829 -0.00001 0.00000 0.00000 -0.09065 15 2S -0.02161 0.00002 0.00000 0.00000 0.03107 16 2PX -0.00008 -0.26069 0.00000 0.00000 0.00003 17 2PY -0.36466 0.00014 0.00000 0.00000 -0.12952 18 2PZ 0.00000 0.00000 0.32176 -0.30231 0.00000 19 3S 0.02847 0.00004 0.00000 0.00000 1.39597 20 3PX -0.00011 -0.27724 0.00000 0.00000 0.00025 21 3PY -0.22155 0.00008 0.00000 0.00000 -0.63250 22 3PZ 0.00000 0.00000 0.37235 -0.76203 0.00000 23 5 H 1S 0.11935 -0.17964 0.00000 0.00000 -0.01587 24 2S 0.11012 -0.15670 0.00000 0.00000 -0.96368 25 6 H 1S 0.11950 0.17954 0.00000 0.00000 -0.01585 26 2S 0.11020 0.15657 0.00000 0.00000 -0.96351 11 12 13 14 15 (BU)--V (BU)--V (AG)--V (BU)--V (AG)--V EIGENVALUES -- 0.31321 0.34376 0.43941 0.54525 0.87024 1 1 C 1S 0.00007 -0.12099 -0.00001 -0.09288 0.01759 2 2S -0.00004 0.04528 -0.00001 -0.00639 0.11330 3 2PX -0.21822 -0.00014 0.23829 -0.00002 0.00022 4 2PY -0.00003 0.08928 0.00010 -0.14261 -0.64200 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00075 1.62032 0.00030 2.70003 0.41776 7 3PX -0.80275 -0.00052 1.66935 -0.00007 -0.00027 8 3PY -0.00031 0.30705 0.00026 -2.65555 1.03930 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.05170 -0.02175 -0.04101 0.07137 -0.13205 11 2S -1.00586 -1.00439 1.40739 0.43250 -0.12871 12 3 H 1S 0.05173 -0.02172 0.04103 0.07127 -0.13185 13 2S 1.00680 -1.00332 -1.40776 0.43307 -0.12909 14 4 C 1S -0.00007 0.12099 -0.00001 0.09288 0.01759 15 2S 0.00004 -0.04528 -0.00001 0.00639 0.11330 16 2PX -0.21822 -0.00014 -0.23829 -0.00002 -0.00022 17 2PY -0.00003 0.08928 -0.00010 -0.14261 0.64200 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.00075 -1.62032 0.00030 -2.70003 0.41776 20 3PX -0.80275 -0.00052 -1.66935 -0.00007 0.00027 21 3PY -0.00031 0.30705 -0.00026 -2.65555 -1.03930 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.05170 0.02175 -0.04101 -0.07137 -0.13205 24 2S 1.00586 1.00439 1.40739 -0.43250 -0.12871 25 6 H 1S -0.05173 0.02172 0.04103 -0.07127 -0.13185 26 2S -1.00680 1.00332 -1.40776 -0.43307 -0.12909 16 17 18 19 20 (BU)--V (AU)--V (BG)--V (BU)--V (AG)--V EIGENVALUES -- 0.92614 0.99043 1.08020 1.11682 1.12824 1 1 C 1S -0.00001 0.00000 0.00000 0.09420 0.03721 2 2S -0.00005 0.00000 0.00000 0.00549 0.37244 3 2PX -0.42649 0.00000 0.00000 -0.00027 -0.00006 4 2PY -0.00021 0.00000 0.00000 0.56634 -0.19749 5 2PZ 0.00000 0.76300 -0.79673 0.00000 0.00000 6 3S -0.00054 0.00000 0.00000 -0.40029 -0.48861 7 3PX 0.70343 0.00000 0.00000 0.00047 0.00024 8 3PY 0.00081 0.00000 0.00000 -0.43702 -0.08238 9 3PZ 0.00000 -0.58054 0.95042 0.00000 0.00000 10 2 H 1S 0.44085 0.00000 0.00000 0.47033 0.60273 11 2S -0.02259 0.00000 0.00000 -0.09859 -0.21502 12 3 H 1S -0.44118 0.00000 0.00000 0.47012 0.60285 13 2S 0.02259 0.00000 0.00000 -0.09891 -0.21535 14 4 C 1S 0.00001 0.00000 0.00000 -0.09420 0.03721 15 2S 0.00005 0.00000 0.00000 -0.00549 0.37244 16 2PX -0.42649 0.00000 0.00000 -0.00027 0.00006 17 2PY -0.00021 0.00000 0.00000 0.56634 0.19749 18 2PZ 0.00000 0.76300 0.79673 0.00000 0.00000 19 3S 0.00054 0.00000 0.00000 0.40029 -0.48861 20 3PX 0.70343 0.00000 0.00000 0.00047 -0.00024 21 3PY 0.00081 0.00000 0.00000 -0.43702 0.08238 22 3PZ 0.00000 -0.58054 -0.95042 0.00000 0.00000 23 5 H 1S -0.44085 0.00000 0.00000 -0.47033 0.60273 24 2S 0.02259 0.00000 0.00000 0.09859 -0.21502 25 6 H 1S 0.44118 0.00000 0.00000 -0.47012 0.60285 26 2S -0.02259 0.00000 0.00000 0.09891 -0.21535 21 22 23 24 25 (AG)--V (BU)--V (BU)--V (AG)--V (AG)--V EIGENVALUES -- 1.32603 1.35646 1.41166 1.64672 1.66291 1 1 C 1S 0.00000 -0.00003 0.02253 0.00005 0.03313 2 2S -0.00002 0.00006 -0.13425 -0.00167 -1.19964 3 2PX -0.82921 -0.68923 -0.00031 -0.29486 0.00045 4 2PY -0.00016 0.00024 -0.73700 -0.00049 -0.17815 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00030 0.00033 -0.34399 0.00289 1.66274 7 3PX 1.89280 0.84981 0.00039 2.51585 -0.00372 8 3PY 0.00047 -0.00072 1.31919 0.00127 0.35043 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.28107 -0.47840 0.46424 0.69757 0.20801 11 2S 1.08430 0.89401 -0.76110 0.60560 -0.67819 12 3 H 1S 0.28090 0.47780 0.46476 -0.69696 0.21004 13 2S -1.08449 -0.89301 -0.76213 -0.60809 -0.67638 14 4 C 1S 0.00000 0.00003 -0.02253 0.00005 0.03313 15 2S -0.00002 -0.00006 0.13425 -0.00167 -1.19964 16 2PX 0.82921 -0.68923 -0.00031 0.29486 -0.00045 17 2PY 0.00016 0.00024 -0.73700 0.00049 0.17815 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.00030 -0.00033 0.34399 0.00289 1.66274 20 3PX -1.89280 0.84981 0.00039 -2.51585 0.00372 21 3PY -0.00047 -0.00072 1.31919 -0.00127 -0.35043 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.28107 0.47840 -0.46424 0.69757 0.20801 24 2S 1.08430 -0.89401 0.76110 0.60560 -0.67819 25 6 H 1S 0.28090 -0.47780 -0.46476 -0.69696 0.21004 26 2S -1.08449 0.89301 0.76213 -0.60809 -0.67638 26 (BU)--V EIGENVALUES -- 1.97409 1 1 C 1S -0.00097 2 2S -1.41859 3 2PX 0.00005 4 2PY 0.10394 5 2PZ 0.00000 6 3S 3.92166 7 3PX -0.00019 8 3PY -1.18706 9 3PZ 0.00000 10 2 H 1S -0.11333 11 2S -0.35527 12 3 H 1S -0.11322 13 2S -0.35512 14 4 C 1S 0.00097 15 2S 1.41859 16 2PX 0.00005 17 2PY 0.10394 18 2PZ 0.00000 19 3S -3.92166 20 3PX -0.00019 21 3PY -1.18706 22 3PZ 0.00000 23 5 H 1S 0.11333 24 2S 0.35527 25 6 H 1S 0.11322 26 2S 0.35512 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.03581 2 2S 0.09545 0.12108 3 2PX 0.00000 0.00001 0.29275 4 2PY 0.00569 -0.01866 0.00000 0.33160 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20705 6 3S -0.36767 0.22965 0.00000 0.05970 0.00000 7 3PX 0.00001 0.00000 0.25283 0.00001 0.00000 8 3PY 0.00849 0.00286 0.00001 0.18319 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23961 10 2 H 1S -0.06217 0.05930 -0.17579 0.10962 0.00000 11 2S 0.00817 0.01665 -0.14207 0.09868 0.00000 12 3 H 1S -0.06219 0.05931 0.17575 0.10965 0.00000 13 2S 0.00815 0.01667 0.14202 0.09866 0.00000 14 4 C 1S 0.02223 -0.03593 -0.00001 0.08483 0.00000 15 2S -0.03593 0.03208 0.00001 -0.09337 0.00000 16 2PX 0.00001 -0.00001 0.02091 0.00002 0.00000 17 2PY -0.08483 0.09337 0.00002 -0.24915 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.20705 19 3S 0.03518 0.02941 0.00004 -0.18112 0.00000 20 3PX 0.00000 -0.00001 -0.03628 0.00000 0.00000 21 3PY 0.00280 0.03481 0.00002 -0.14696 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.23961 23 5 H 1S 0.00929 -0.01317 -0.01150 0.03021 0.00000 24 2S 0.01987 -0.02074 -0.02130 0.06034 0.00000 25 6 H 1S 0.00929 -0.01317 0.01150 0.03021 0.00000 26 2S 0.01987 -0.02073 0.02127 0.06030 0.00000 6 7 8 9 10 6 3S 0.63400 7 3PX 0.00000 0.22848 8 3PY 0.05206 0.00001 0.10722 9 3PZ 0.00000 0.00000 0.00000 0.27729 10 2 H 1S 0.17988 -0.15630 0.06796 0.00000 0.18638 11 2S 0.06347 -0.12855 0.05733 0.00000 0.13329 12 3 H 1S 0.17992 0.15627 0.06799 0.00000 -0.02865 13 2S 0.06351 0.12852 0.05733 0.00000 -0.04248 14 4 C 1S 0.03518 0.00000 -0.00280 0.00000 0.00929 15 2S 0.02941 0.00001 -0.03481 0.00000 -0.01317 16 2PX -0.00004 -0.03628 0.00002 0.00000 0.01150 17 2PY 0.18112 0.00000 -0.14696 0.00000 -0.03021 18 2PZ 0.00000 0.00000 0.00000 0.23961 0.00000 19 3S -0.08457 0.00003 -0.04969 0.00000 -0.05166 20 3PX -0.00003 -0.07897 0.00000 0.00000 0.04287 21 3PY 0.04969 0.00000 -0.09020 0.00000 -0.03296 22 3PZ 0.00000 0.00000 0.00000 0.27729 0.00000 23 5 H 1S -0.05166 -0.04287 0.03296 0.00000 0.02384 24 2S -0.04632 -0.04517 0.03989 0.00000 0.03304 25 6 H 1S -0.05163 0.04288 0.03295 0.00000 -0.01915 26 2S -0.04629 0.04516 0.03986 0.00000 -0.01625 11 12 13 14 15 11 2S 0.10591 12 3 H 1S -0.04248 0.18638 13 2S -0.03874 0.13327 0.10586 14 4 C 1S 0.01987 0.00929 0.01987 2.03581 15 2S -0.02074 -0.01317 -0.02073 0.09545 0.12108 16 2PX 0.02130 -0.01150 -0.02127 0.00000 -0.00001 17 2PY -0.06034 -0.03021 -0.06030 -0.00569 0.01866 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.04632 -0.05163 -0.04629 -0.36767 0.22965 20 3PX 0.04517 -0.04288 -0.04516 -0.00001 0.00000 21 3PY -0.03989 -0.03295 -0.03986 -0.00849 -0.00286 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.03304 -0.01915 -0.01625 -0.06217 0.05930 24 2S 0.04125 -0.01625 -0.01041 0.00817 0.01665 25 6 H 1S -0.01625 0.02384 0.03302 -0.06219 0.05931 26 2S -0.01041 0.03302 0.04121 0.00815 0.01667 16 17 18 19 20 16 2PX 0.29275 17 2PY 0.00000 0.33160 18 2PZ 0.00000 0.00000 0.20705 19 3S 0.00000 -0.05970 0.00000 0.63400 20 3PX 0.25283 0.00001 0.00000 0.00000 0.22848 21 3PY 0.00001 0.18319 0.00000 -0.05206 0.00001 22 3PZ 0.00000 0.00000 0.23961 0.00000 0.00000 23 5 H 1S 0.17579 -0.10962 0.00000 0.17988 0.15630 24 2S 0.14207 -0.09868 0.00000 0.06347 0.12855 25 6 H 1S -0.17575 -0.10965 0.00000 0.17992 -0.15627 26 2S -0.14202 -0.09866 0.00000 0.06351 -0.12852 21 22 23 24 25 21 3PY 0.10722 22 3PZ 0.00000 0.27729 23 5 H 1S -0.06796 0.00000 0.18638 24 2S -0.05733 0.00000 0.13329 0.10591 25 6 H 1S -0.06799 0.00000 -0.02865 -0.04248 0.18638 26 2S -0.05733 0.00000 -0.04248 -0.03874 0.13327 26 26 2S 0.10586 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.03581 2 2S 0.01827 0.12108 3 2PX 0.00000 0.00000 0.29275 4 2PY 0.00000 0.00000 0.00000 0.33160 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20705 6 3S -0.06630 0.17485 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13373 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09690 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12674 10 2 H 1S -0.00129 0.01211 0.04552 0.01765 0.00000 11 2S 0.00068 0.00680 0.02844 0.01229 0.00000 12 3 H 1S -0.00129 0.01212 0.04550 0.01767 0.00000 13 2S 0.00067 0.00681 0.02843 0.01229 0.00000 14 4 C 1S 0.00000 -0.00028 0.00000 -0.00181 0.00000 15 2S -0.00028 0.00399 0.00000 0.01883 0.00000 16 2PX 0.00000 0.00000 0.00152 0.00000 0.00000 17 2PY -0.00181 0.01883 0.00000 0.07106 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.01503 19 3S 0.00196 0.00875 0.00000 0.03978 0.00000 20 3PX 0.00000 0.00000 -0.00724 0.00000 0.00000 21 3PY 0.00033 0.01774 0.00000 0.02778 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.04785 23 5 H 1S 0.00000 -0.00003 -0.00003 -0.00015 0.00000 24 2S 0.00021 -0.00160 -0.00077 -0.00449 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 0.63400 7 3PX 0.00000 0.22848 8 3PY 0.00000 0.00000 0.10722 9 3PZ 0.00000 0.00000 0.00000 0.27729 10 2 H 1S 0.06216 0.06715 0.01816 0.00000 0.18638 11 2S 0.04295 0.06411 0.01778 0.00000 0.08609 12 3 H 1S 0.06217 0.06712 0.01818 0.00000 -0.00018 13 2S 0.04298 0.06408 0.01779 0.00000 -0.00457 14 4 C 1S 0.00196 0.00000 0.00033 0.00000 0.00000 15 2S 0.00875 0.00000 0.01774 0.00000 -0.00003 16 2PX 0.00000 -0.00724 0.00000 0.00000 -0.00003 17 2PY 0.03978 0.00000 0.02778 0.00000 -0.00015 18 2PZ 0.00000 0.00000 0.00000 0.04785 0.00000 19 3S -0.04619 0.00000 0.02985 0.00000 -0.00285 20 3PX 0.00000 -0.04313 0.00000 0.00000 -0.00293 21 3PY 0.02985 0.00000 0.01033 0.00000 -0.00466 22 3PZ 0.00000 0.00000 0.00000 0.15145 0.00000 23 5 H 1S -0.00285 -0.00293 -0.00466 0.00000 0.00000 24 2S -0.01055 -0.00758 -0.01383 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 0.10591 12 3 H 1S -0.00457 0.18638 13 2S -0.01306 0.08608 0.10586 14 4 C 1S 0.00021 0.00000 0.00021 2.03581 15 2S -0.00160 -0.00003 -0.00160 0.01827 0.12108 16 2PX -0.00077 -0.00003 -0.00077 0.00000 0.00000 17 2PY -0.00449 -0.00015 -0.00448 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.01055 -0.00285 -0.01054 -0.06630 0.17485 20 3PX -0.00758 -0.00293 -0.00758 0.00000 0.00000 21 3PY -0.01383 -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 -0.00146 0.00068 0.00680 25 6 H 1S -0.00041 0.00000 0.00014 -0.00129 0.01212 26 2S -0.00146 0.00014 0.00195 0.00067 0.00681 16 17 18 19 20 16 2PX 0.29275 17 2PY 0.00000 0.33160 18 2PZ 0.00000 0.00000 0.20705 19 3S 0.00000 0.00000 0.00000 0.63400 20 3PX 0.13373 0.00000 0.00000 0.00000 0.22848 21 3PY 0.00000 0.09690 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.12674 0.00000 0.00000 23 5 H 1S 0.04552 0.01765 0.00000 0.06216 0.06715 24 2S 0.02844 0.01229 0.00000 0.04295 0.06411 25 6 H 1S 0.04550 0.01767 0.00000 0.06217 0.06712 26 2S 0.02843 0.01229 0.00000 0.04298 0.06408 21 22 23 24 25 21 3PY 0.10722 22 3PZ 0.00000 0.27729 23 5 H 1S 0.01816 0.00000 0.18638 24 2S 0.01778 0.00000 0.08609 0.10591 25 6 H 1S 0.01818 0.00000 -0.00018 -0.00457 0.18638 26 2S 0.01779 0.00000 -0.00457 -0.01306 0.08608 26 26 2S 0.10586 Gross orbital populations: 1 1 1 C 1S 1.98718 2 2S 0.39783 3 2PX 0.56705 4 2PY 0.63476 5 2PZ 0.39667 6 3S 0.96017 7 3PX 0.55327 8 3PY 0.32512 9 3PZ 0.60333 10 2 H 1S 0.47827 11 2S 0.30906 12 3 H 1S 0.47827 13 2S 0.30903 14 4 C 1S 1.98718 15 2S 0.39783 16 2PX 0.56705 17 2PY 0.63476 18 2PZ 0.39667 19 3S 0.96017 20 3PX 0.55327 21 3PY 0.32512 22 3PZ 0.60333 23 5 H 1S 0.47827 24 2S 0.30906 25 6 H 1S 0.47827 26 2S 0.30903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203689 0.394517 0.394526 0.531108 -0.049252 -0.049209 2 H 0.394517 0.464486 -0.022368 -0.049252 0.002236 -0.002292 3 H 0.394526 -0.022368 0.464403 -0.049209 -0.002292 0.002232 4 C 0.531108 -0.049252 -0.049209 5.203689 0.394517 0.394526 5 H -0.049252 0.002236 -0.002292 0.394517 0.464486 -0.022368 6 H -0.049209 -0.002292 0.002232 0.394526 -0.022368 0.464403 Mulliken atomic charges: 1 1 C -0.425379 2 H 0.212672 3 H 0.212707 4 C -0.425379 5 H 0.212672 6 H 0.212707 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): = 81.5999 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= -12.3250 YY= -12.0986 ZZ= -15.6236 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0240 YY= 1.2505 ZZ= -2.2745 XY= 0.0008 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= -24.7638 YYYY= -64.1381 ZZZZ= -16.3228 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0040 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.2758 XXZZ= -7.4694 YYZZ= -14.5573 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 3.374654475259D+01 E-N=-2.475711728517D+02 KE= 7.742668089129D+01 Symmetry AG KE= 3.941120611056D+01 Symmetry BG KE= 1.363637200715D-33 Symmetry AU KE= 1.946913550251D+00 Symmetry BU KE= 3.606856123048D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.16616 15.86999 2 (BU)--O -11.16596 15.86855 3 (AG)--O -1.03825 1.53108 4 (BU)--O -0.78873 1.24222 5 (BU)--O -0.64675 0.92351 6 (AG)--O -0.59074 1.26437 7 (AG)--O -0.49901 1.04016 8 (AU)--O -0.37969 0.97346 9 (BG)--V 0.18661 1.10247 10 (AG)--V 0.29869 0.91589 11 (BU)--V 0.31321 0.85803 12 (BU)--V 0.34376 1.14971 13 (AG)--V 0.43941 0.95330 14 (BU)--V 0.54525 1.24760 15 (AG)--V 0.87024 1.90096 16 (BU)--V 0.92614 1.81686 17 (AU)--V 0.99043 2.56757 18 (BG)--V 1.08020 2.82958 19 (BU)--V 1.11682 2.84491 20 (AG)--V 1.12824 2.16089 21 (AG)--V 1.32603 3.33285 22 (BU)--V 1.35646 3.07765 23 (BU)--V 1.41166 3.39890 24 (AG)--V 1.64672 2.43346 25 (AG)--V 1.66291 3.20840 26 (BU)--V 1.97409 3.32930 Total kinetic energy from orbitals= 7.742668089129D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255728 0.000000000 -0.000075565 2 1 0.000063000 0.000000000 -0.000013785 3 1 -0.000001879 0.000000000 0.000033412 4 6 0.000255728 0.000000000 0.000075565 5 1 -0.000063000 0.000000000 0.000013785 6 1 0.000001879 0.000000000 -0.000033412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255728 RMS 0.000092127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000194794 RMS 0.000060682 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 0.36772 R2 0.00000 0.36773 R3 0.00000 0.00000 0.63168 R4 0.00000 0.00000 0.00000 0.36772 R5 0.00000 0.00000 0.00000 0.00000 0.36773 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 0.03212 D2 0.00000 0.00000 0.03212 D3 0.00000 0.00000 0.00000 0.03212 D4 0.00000 0.00000 0.00000 0.00000 0.03212 Eigenvalues --- 0.03212 0.03212 0.03212 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.36772 0.36772 0.36773 Eigenvalues --- 0.36773 0.631681000.000001000.000001000.00000 RFO step: Lambda=-1.64880551D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019115 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02892 -0.00001 0.00000 -0.00004 -0.00004 2.02888 R2 2.02890 -0.00002 0.00000 -0.00004 -0.00004 2.02885 R3 2.48518 -0.00019 0.00000 -0.00031 -0.00031 2.48487 R4 2.02892 -0.00001 0.00000 -0.00004 -0.00004 2.02888 R5 2.02890 -0.00002 0.00000 -0.00004 -0.00004 2.02885 A1 2.02837 -0.00006 0.00000 -0.00039 -0.00039 2.02798 A2 2.12721 0.00007 0.00000 0.00041 0.00041 2.12762 A3 2.12760 0.00000 0.00000 -0.00002 -0.00002 2.12758 A4 2.12721 0.00007 0.00000 0.00041 0.00041 2.12762 A5 2.12760 0.00000 0.00000 -0.00002 -0.00002 2.12758 A6 2.02837 -0.00006 0.00000 -0.00039 -0.00039 2.02798 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 0.000195 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-8.244028D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3151 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0737 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2169 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.8804 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 121.9027 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8804 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 121.9027 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2169 -DE/DX = -0.0001 ! ! 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.073659 3 1 0 0.963198 0.000000 -0.474305 4 6 0 -1.116721 0.000000 -0.694567 5 1 0 -1.116721 0.000000 -1.768225 6 1 0 -2.079919 0.000000 -0.220262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073659 0.000000 3 H 1.073646 1.823168 0.000000 4 C 1.315100 2.091336 2.091549 0.000000 5 H 2.091336 3.053419 2.449549 1.073659 0.000000 6 H 2.091549 2.449549 3.053702 1.073646 1.823168 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 0.657550 0.000000 2 1 0 -0.911700 1.224600 0.000000 3 1 0 0.911468 1.224949 0.000000 4 6 0 0.000000 -0.657550 0.000000 5 1 0 0.911700 -1.224600 0.000000 6 1 0 -0.911468 -1.224949 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8615851 30.7704423 25.5575945 ********************************************************************** 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 -11.16596 -1.03825 -0.78873 -0.64675 Alpha occ. eigenvalues -- -0.59074 -0.49901 -0.37969 Alpha virt. eigenvalues -- 0.18661 0.29869 0.31321 0.34376 0.43941 Alpha virt. eigenvalues -- 0.54525 0.87024 0.92614 0.99043 1.08020 Alpha virt. eigenvalues -- 1.11682 1.12824 1.32603 1.35646 1.41166 Alpha virt. eigenvalues -- 1.64672 1.66291 1.97409 Molecular Orbital Coefficients 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BU)--O EIGENVALUES -- -11.16616 -11.16596 -1.03825 -0.78873 -0.64675 1 1 C 1S 0.69758 0.69791 -0.16680 -0.12775 0.00000 2 2S 0.06538 0.07107 0.18316 0.13115 0.00000 3 2PX 0.00000 0.00000 -0.00001 -0.00001 0.28003 4 2PY 0.00169 -0.00207 -0.11050 0.14355 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03146 -0.06772 0.36818 0.41840 -0.00003 7 3PX 0.00000 0.00000 -0.00001 -0.00001 0.19333 8 3PY -0.00440 0.01564 -0.01590 0.06333 0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00180 -0.00028 0.07770 0.13830 -0.14666 11 2S 0.00969 0.00805 0.00397 0.06690 -0.10782 12 3 H 1S -0.00180 -0.00028 0.07770 0.13832 0.14664 13 2S 0.00969 0.00805 0.00398 0.06692 0.10780 14 4 C 1S 0.69758 -0.69791 -0.16680 0.12775 0.00000 15 2S 0.06538 -0.07107 0.18316 -0.13115 0.00000 16 2PX 0.00000 0.00000 0.00001 -0.00001 0.28003 17 2PY -0.00169 -0.00207 0.11050 0.14355 0.00002 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.03146 0.06772 0.36818 -0.41840 0.00003 20 3PX 0.00000 0.00000 0.00001 -0.00001 0.19333 21 3PY 0.00440 0.01564 0.01590 0.06333 0.00003 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.00180 0.00028 0.07770 -0.13830 0.14666 24 2S 0.00969 -0.00805 0.00397 -0.06690 0.10782 25 6 H 1S -0.00180 0.00028 0.07770 -0.13832 -0.14664 26 2S 0.00969 -0.00805 0.00398 -0.06692 -0.10780 6 7 8 9 10 (AG)--O (AG)--O (AU)--O (BG)--V (AG)--V EIGENVALUES -- -0.59074 -0.49901 -0.37969 0.18661 0.29869 1 1 C 1S 0.00829 -0.00001 0.00000 0.00000 -0.09065 2 2S -0.02161 0.00002 0.00000 0.00000 0.03107 3 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0.11330 16 2PX -0.21822 -0.00014 -0.23829 -0.00002 -0.00022 17 2PY -0.00003 0.08928 -0.00010 -0.14261 0.64200 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.00075 -1.62032 0.00030 -2.70003 0.41776 20 3PX -0.80275 -0.00052 -1.66935 -0.00007 0.00027 21 3PY -0.00031 0.30705 -0.00026 -2.65555 -1.03930 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.05170 0.02175 -0.04101 -0.07137 -0.13205 24 2S 1.00586 1.00439 1.40739 -0.43250 -0.12871 25 6 H 1S -0.05173 0.02172 0.04103 -0.07127 -0.13185 26 2S -1.00680 1.00332 -1.40776 -0.43307 -0.12909 16 17 18 19 20 (BU)--V (AU)--V (BG)--V (BU)--V (AG)--V EIGENVALUES -- 0.92614 0.99043 1.08020 1.11682 1.12824 1 1 C 1S -0.00001 0.00000 0.00000 0.09420 0.03721 2 2S -0.00005 0.00000 0.00000 0.00549 0.37244 3 2PX -0.42649 0.00000 0.00000 -0.00027 -0.00006 4 2PY -0.00021 0.00000 0.00000 0.56634 -0.19749 5 2PZ 0.00000 0.76300 -0.79673 0.00000 0.00000 6 3S -0.00054 0.00000 0.00000 -0.40029 -0.48861 7 3PX 0.70343 0.00000 0.00000 0.00047 0.00024 8 3PY 0.00081 0.00000 0.00000 -0.43702 -0.08238 9 3PZ 0.00000 -0.58054 0.95042 0.00000 0.00000 10 2 H 1S 0.44085 0.00000 0.00000 0.47033 0.60273 11 2S -0.02259 0.00000 0.00000 -0.09859 -0.21502 12 3 H 1S -0.44118 0.00000 0.00000 0.47012 0.60285 13 2S 0.02259 0.00000 0.00000 -0.09891 -0.21535 14 4 C 1S 0.00001 0.00000 0.00000 -0.09420 0.03721 15 2S 0.00005 0.00000 0.00000 -0.00549 0.37244 16 2PX -0.42649 0.00000 0.00000 -0.00027 0.00006 17 2PY -0.00021 0.00000 0.00000 0.56634 0.19749 18 2PZ 0.00000 0.76300 0.79673 0.00000 0.00000 19 3S 0.00054 0.00000 0.00000 0.40029 -0.48861 20 3PX 0.70343 0.00000 0.00000 0.00047 -0.00024 21 3PY 0.00081 0.00000 0.00000 -0.43702 0.08238 22 3PZ 0.00000 -0.58054 -0.95042 0.00000 0.00000 23 5 H 1S -0.44085 0.00000 0.00000 -0.47033 0.60273 24 2S 0.02259 0.00000 0.00000 0.09859 -0.21502 25 6 H 1S 0.44118 0.00000 0.00000 -0.47012 0.60285 26 2S -0.02259 0.00000 0.00000 0.09891 -0.21535 21 22 23 24 25 (AG)--V (BU)--V (BU)--V (AG)--V (AG)--V EIGENVALUES -- 1.32603 1.35646 1.41166 1.64672 1.66291 1 1 C 1S 0.00000 -0.00003 0.02253 0.00005 0.03313 2 2S -0.00002 0.00006 -0.13425 -0.00167 -1.19964 3 2PX -0.82921 -0.68923 -0.00031 -0.29486 0.00045 4 2PY -0.00016 0.00024 -0.73700 -0.00049 -0.17815 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00030 0.00033 -0.34399 0.00289 1.66274 7 3PX 1.89280 0.84981 0.00039 2.51585 -0.00372 8 3PY 0.00047 -0.00072 1.31919 0.00127 0.35043 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.28107 -0.47840 0.46424 0.69757 0.20801 11 2S 1.08430 0.89401 -0.76110 0.60560 -0.67819 12 3 H 1S 0.28090 0.47780 0.46476 -0.69696 0.21004 13 2S -1.08449 -0.89301 -0.76213 -0.60809 -0.67638 14 4 C 1S 0.00000 0.00003 -0.02253 0.00005 0.03313 15 2S -0.00002 -0.00006 0.13425 -0.00167 -1.19964 16 2PX 0.82921 -0.68923 -0.00031 0.29486 -0.00045 17 2PY 0.00016 0.00024 -0.73700 0.00049 0.17815 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.00030 -0.00033 0.34399 0.00289 1.66274 20 3PX -1.89280 0.84981 0.00039 -2.51585 0.00372 21 3PY -0.00047 -0.00072 1.31919 -0.00127 -0.35043 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S -0.28107 0.47840 -0.46424 0.69757 0.20801 24 2S 1.08430 -0.89401 0.76110 0.60560 -0.67819 25 6 H 1S 0.28090 -0.47780 -0.46476 -0.69696 0.21004 26 2S -1.08449 0.89301 0.76213 -0.60809 -0.67638 26 (BU)--V EIGENVALUES -- 1.97409 1 1 C 1S -0.00097 2 2S -1.41859 3 2PX 0.00005 4 2PY 0.10394 5 2PZ 0.00000 6 3S 3.92166 7 3PX -0.00019 8 3PY -1.18706 9 3PZ 0.00000 10 2 H 1S -0.11333 11 2S -0.35527 12 3 H 1S -0.11322 13 2S -0.35512 14 4 C 1S 0.00097 15 2S 1.41859 16 2PX 0.00005 17 2PY 0.10394 18 2PZ 0.00000 19 3S -3.92166 20 3PX -0.00019 21 3PY -1.18706 22 3PZ 0.00000 23 5 H 1S 0.11333 24 2S 0.35527 25 6 H 1S 0.11322 26 2S 0.35512 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.03581 2 2S 0.09545 0.12108 3 2PX 0.00000 0.00001 0.29275 4 2PY 0.00569 -0.01866 0.00000 0.33160 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20705 6 3S -0.36767 0.22965 0.00000 0.05970 0.00000 7 3PX 0.00001 0.00000 0.25283 0.00001 0.00000 8 3PY 0.00849 0.00286 0.00001 0.18319 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23961 10 2 H 1S -0.06217 0.05930 -0.17579 0.10962 0.00000 11 2S 0.00817 0.01665 -0.14207 0.09868 0.00000 12 3 H 1S -0.06219 0.05931 0.17575 0.10965 0.00000 13 2S 0.00815 0.01667 0.14202 0.09866 0.00000 14 4 C 1S 0.02223 -0.03593 -0.00001 0.08483 0.00000 15 2S -0.03593 0.03208 0.00001 -0.09337 0.00000 16 2PX 0.00001 -0.00001 0.02091 0.00002 0.00000 17 2PY -0.08483 0.09337 0.00002 -0.24915 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.20705 19 3S 0.03518 0.02941 0.00004 -0.18112 0.00000 20 3PX 0.00000 -0.00001 -0.03628 0.00000 0.00000 21 3PY 0.00280 0.03481 0.00002 -0.14696 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.23961 23 5 H 1S 0.00929 -0.01317 -0.01150 0.03021 0.00000 24 2S 0.01987 -0.02074 -0.02130 0.06034 0.00000 25 6 H 1S 0.00929 -0.01317 0.01150 0.03021 0.00000 26 2S 0.01987 -0.02073 0.02127 0.06030 0.00000 6 7 8 9 10 6 3S 0.63400 7 3PX 0.00000 0.22848 8 3PY 0.05206 0.00001 0.10722 9 3PZ 0.00000 0.00000 0.00000 0.27729 10 2 H 1S 0.17988 -0.15630 0.06796 0.00000 0.18638 11 2S 0.06347 -0.12855 0.05733 0.00000 0.13329 12 3 H 1S 0.17992 0.15627 0.06799 0.00000 -0.02865 13 2S 0.06351 0.12852 0.05733 0.00000 -0.04248 14 4 C 1S 0.03518 0.00000 -0.00280 0.00000 0.00929 15 2S 0.02941 0.00001 -0.03481 0.00000 -0.01317 16 2PX -0.00004 -0.03628 0.00002 0.00000 0.01150 17 2PY 0.18112 0.00000 -0.14696 0.00000 -0.03021 18 2PZ 0.00000 0.00000 0.00000 0.23961 0.00000 19 3S -0.08457 0.00003 -0.04969 0.00000 -0.05166 20 3PX -0.00003 -0.07897 0.00000 0.00000 0.04287 21 3PY 0.04969 0.00000 -0.09020 0.00000 -0.03296 22 3PZ 0.00000 0.00000 0.00000 0.27729 0.00000 23 5 H 1S -0.05166 -0.04287 0.03296 0.00000 0.02384 24 2S -0.04632 -0.04517 0.03989 0.00000 0.03304 25 6 H 1S -0.05163 0.04288 0.03295 0.00000 -0.01915 26 2S -0.04629 0.04516 0.03986 0.00000 -0.01625 11 12 13 14 15 11 2S 0.10591 12 3 H 1S -0.04248 0.18638 13 2S -0.03874 0.13327 0.10586 14 4 C 1S 0.01987 0.00929 0.01987 2.03581 15 2S -0.02074 -0.01317 -0.02073 0.09545 0.12108 16 2PX 0.02130 -0.01150 -0.02127 0.00000 -0.00001 17 2PY -0.06034 -0.03021 -0.06030 -0.00569 0.01866 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.04632 -0.05163 -0.04629 -0.36767 0.22965 20 3PX 0.04517 -0.04288 -0.04516 -0.00001 0.00000 21 3PY -0.03989 -0.03295 -0.03986 -0.00849 -0.00286 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 5 H 1S 0.03304 -0.01915 -0.01625 -0.06217 0.05930 24 2S 0.04125 -0.01625 -0.01041 0.00817 0.01665 25 6 H 1S -0.01625 0.02384 0.03302 -0.06219 0.05931 26 2S -0.01041 0.03302 0.04121 0.00815 0.01667 16 17 18 19 20 16 2PX 0.29275 17 2PY 0.00000 0.33160 18 2PZ 0.00000 0.00000 0.20705 19 3S 0.00000 -0.05970 0.00000 0.63400 20 3PX 0.25283 0.00001 0.00000 0.00000 0.22848 21 3PY 0.00001 0.18319 0.00000 -0.05206 0.00001 22 3PZ 0.00000 0.00000 0.23961 0.00000 0.00000 23 5 H 1S 0.17579 -0.10962 0.00000 0.17988 0.15630 24 2S 0.14207 -0.09868 0.00000 0.06347 0.12855 25 6 H 1S -0.17575 -0.10965 0.00000 0.17992 -0.15627 26 2S -0.14202 -0.09866 0.00000 0.06351 -0.12852 21 22 23 24 25 21 3PY 0.10722 22 3PZ 0.00000 0.27729 23 5 H 1S -0.06796 0.00000 0.18638 24 2S -0.05733 0.00000 0.13329 0.10591 25 6 H 1S -0.06799 0.00000 -0.02865 -0.04248 0.18638 26 2S -0.05733 0.00000 -0.04248 -0.03874 0.13327 26 26 2S 0.10586 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.03581 2 2S 0.01827 0.12108 3 2PX 0.00000 0.00000 0.29275 4 2PY 0.00000 0.00000 0.00000 0.33160 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20705 6 3S -0.06630 0.17485 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13373 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09690 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12674 10 2 H 1S -0.00129 0.01211 0.04552 0.01765 0.00000 11 2S 0.00068 0.00680 0.02844 0.01229 0.00000 12 3 H 1S -0.00129 0.01212 0.04550 0.01767 0.00000 13 2S 0.00067 0.00681 0.02843 0.01229 0.00000 14 4 C 1S 0.00000 -0.00028 0.00000 -0.00181 0.00000 15 2S -0.00028 0.00399 0.00000 0.01883 0.00000 16 2PX 0.00000 0.00000 0.00152 0.00000 0.00000 17 2PY -0.00181 0.01883 0.00000 0.07106 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.01503 19 3S 0.00196 0.00875 0.00000 0.03978 0.00000 20 3PX 0.00000 0.00000 -0.00724 0.00000 0.00000 21 3PY 0.00033 0.01774 0.00000 0.02778 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.04785 23 5 H 1S 0.00000 -0.00003 -0.00003 -0.00015 0.00000 24 2S 0.00021 -0.00160 -0.00077 -0.00449 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 0.63400 7 3PX 0.00000 0.22848 8 3PY 0.00000 0.00000 0.10722 9 3PZ 0.00000 0.00000 0.00000 0.27729 10 2 H 1S 0.06216 0.06715 0.01816 0.00000 0.18638 11 2S 0.04295 0.06411 0.01778 0.00000 0.08609 12 3 H 1S 0.06217 0.06712 0.01818 0.00000 -0.00018 13 2S 0.04298 0.06408 0.01779 0.00000 -0.00457 14 4 C 1S 0.00196 0.00000 0.00033 0.00000 0.00000 15 2S 0.00875 0.00000 0.01774 0.00000 -0.00003 16 2PX 0.00000 -0.00724 0.00000 0.00000 -0.00003 17 2PY 0.03978 0.00000 0.02778 0.00000 -0.00015 18 2PZ 0.00000 0.00000 0.00000 0.04785 0.00000 19 3S -0.04619 0.00000 0.02985 0.00000 -0.00285 20 3PX 0.00000 -0.04313 0.00000 0.00000 -0.00293 21 3PY 0.02985 0.00000 0.01033 0.00000 -0.00466 22 3PZ 0.00000 0.00000 0.00000 0.15145 0.00000 23 5 H 1S -0.00285 -0.00293 -0.00466 0.00000 0.00000 24 2S -0.01055 -0.00758 -0.01383 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 0.10591 12 3 H 1S -0.00457 0.18638 13 2S -0.01306 0.08608 0.10586 14 4 C 1S 0.00021 0.00000 0.00021 2.03581 15 2S -0.00160 -0.00003 -0.00160 0.01827 0.12108 16 2PX -0.00077 -0.00003 -0.00077 0.00000 0.00000 17 2PY -0.00449 -0.00015 -0.00448 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.01055 -0.00285 -0.01054 -0.06630 0.17485 20 3PX -0.00758 -0.00293 -0.00758 0.00000 0.00000 21 3PY -0.01383 -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 -0.00146 0.00068 0.00680 25 6 H 1S -0.00041 0.00000 0.00014 -0.00129 0.01212 26 2S -0.00146 0.00014 0.00195 0.00067 0.00681 16 17 18 19 20 16 2PX 0.29275 17 2PY 0.00000 0.33160 18 2PZ 0.00000 0.00000 0.20705 19 3S 0.00000 0.00000 0.00000 0.63400 20 3PX 0.13373 0.00000 0.00000 0.00000 0.22848 21 3PY 0.00000 0.09690 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.12674 0.00000 0.00000 23 5 H 1S 0.04552 0.01765 0.00000 0.06216 0.06715 24 2S 0.02844 0.01229 0.00000 0.04295 0.06411 25 6 H 1S 0.04550 0.01767 0.00000 0.06217 0.06712 26 2S 0.02843 0.01229 0.00000 0.04298 0.06408 21 22 23 24 25 21 3PY 0.10722 22 3PZ 0.00000 0.27729 23 5 H 1S 0.01816 0.00000 0.18638 24 2S 0.01778 0.00000 0.08609 0.10591 25 6 H 1S 0.01818 0.00000 -0.00018 -0.00457 0.18638 26 2S 0.01779 0.00000 -0.00457 -0.01306 0.08608 26 26 2S 0.10586 Gross orbital populations: 1 1 1 C 1S 1.98718 2 2S 0.39783 3 2PX 0.56705 4 2PY 0.63476 5 2PZ 0.39667 6 3S 0.96017 7 3PX 0.55327 8 3PY 0.32512 9 3PZ 0.60333 10 2 H 1S 0.47827 11 2S 0.30906 12 3 H 1S 0.47827 13 2S 0.30903 14 4 C 1S 1.98718 15 2S 0.39783 16 2PX 0.56705 17 2PY 0.63476 18 2PZ 0.39667 19 3S 0.96017 20 3PX 0.55327 21 3PY 0.32512 22 3PZ 0.60333 23 5 H 1S 0.47827 24 2S 0.30906 25 6 H 1S 0.47827 26 2S 0.30903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203689 0.394517 0.394526 0.531108 -0.049252 -0.049209 2 H 0.394517 0.464486 -0.022368 -0.049252 0.002236 -0.002292 3 H 0.394526 -0.022368 0.464403 -0.049209 -0.002292 0.002232 4 C 0.531108 -0.049252 -0.049209 5.203689 0.394517 0.394526 5 H -0.049252 0.002236 -0.002292 0.394517 0.464486 -0.022368 6 H -0.049209 -0.002292 0.002232 0.394526 -0.022368 0.464403 Mulliken atomic charges: 1 1 C -0.425379 2 H 0.212672 3 H 0.212707 4 C -0.425379 5 H 0.212672 6 H 0.212707 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): = 81.5999 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= -12.3250 YY= -12.0986 ZZ= -15.6236 XY= 0.0008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0240 YY= 1.2505 ZZ= -2.2745 XY= 0.0008 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= -24.7638 YYYY= -64.1381 ZZZZ= -16.3228 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0040 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.2758 XXZZ= -7.4694 YYZZ= -14.5573 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 3.374654475259D+01 E-N=-2.475711728517D+02 KE= 7.742668089129D+01 Symmetry AG KE= 3.941120611056D+01 Symmetry BG KE= 1.363637200715D-33 Symmetry AU KE= 1.946913550251D+00 Symmetry BU KE= 3.606856123048D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.16616 15.86999 2 (BU)--O -11.16596 15.86855 3 (AG)--O -1.03825 1.53108 4 (BU)--O -0.78873 1.24222 5 (BU)--O -0.64675 0.92351 6 (AG)--O -0.59074 1.26437 7 (AG)--O -0.49901 1.04016 8 (AU)--O -0.37969 0.97346 9 (BG)--V 0.18661 1.10247 10 (AG)--V 0.29869 0.91589 11 (BU)--V 0.31321 0.85803 12 (BU)--V 0.34376 1.14971 13 (AG)--V 0.43941 0.95330 14 (BU)--V 0.54525 1.24760 15 (AG)--V 0.87024 1.90096 16 (BU)--V 0.92614 1.81686 17 (AU)--V 0.99043 2.56757 18 (BG)--V 1.08020 2.82958 19 (BU)--V 1.11682 2.84491 20 (AG)--V 1.12824 2.16089 21 (AG)--V 1.32603 3.33285 22 (BU)--V 1.35646 3.07765 23 (BU)--V 1.41166 3.39890 24 (AG)--V 1.64672 2.43346 25 (AG)--V 1.66291 3.20840 26 (BU)--V 1.97409 3.32930 Total kinetic energy from orbitals= 7.742668089129D+01 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=1.07365851 B2=1.07364591 B3=1.3151 B4=1.07365851 B5=1.07364591 A1=116.21690492 A2=121.90272456 A3=121.88037052 A4=121.90272456 D1=180. D2=0. D3=180. 1\1\GINC-CH-135-04\FOpt\RHF\3-21G\C2H4\CONDOR_JOB\24-Feb-2009\0\\# opt hf/3-21g geom=connectivity pop=full\\Alkene Opt\\0,1\C,0.,0.,0.\H,0., 0.,1.07365851\H,0.9631978787,0.,-0.4743051619\C,-1.1167206898,0.,-0.69 45667073\H,-1.1167206898,0.,-1.7682252173\H,-2.0799185685,0.,-0.220261 5454\\Version=EM64L-G03RevE.01\State=1-AG\HF=-77.6009881\RMSD=9.393e-0 9\RMSF=9.213e-05\Thermal=0.\Dipole=0.,0.,0.\PG=C02H [SGH(C2H4)]\\@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 15.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 24 12:04:30 2009.