Entering Link 1 = L1.EXE PID= 1150. Copyright (c) 1988,1990,1992,1993,1995, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision B.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *********************************************** Gaussian 94: 486-Windows-G94RevB.2 3-May-1995 14-Jan-1996 *********************************************** %chk=631gsm Default route: MaxDisk=100000000 SCF=Direct -------------------- #RHF/6-31G* FOPT MP2 -------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,14=103,17=6,18=5/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=100000000/1; 9/15=2,16=-3,27=100000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1//3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=100000000/1; 9/15=2,16=-3,27=100000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2/9=110/2; 3/5=1,6=6,7=1,11=1,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------- H-C*C-C*C-H ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 X 2 2. 1 90. C 2 R4 3 90. 1 180. 0 C 2 R5 3 90. 1 180. 0 H 2 R6 3 90. 1 180. 0 H 2 R7 3 90. 1 0. 0 Variables: R2 1.2246 R4 1.37441 R5 2.59901 R6 3.66633 R7 2.29193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2246 estimate D2E/DX2 ! ! R2 R(3,2) 1.3744 estimate D2E/DX2 ! ! R3 R(4,3) 1.2246 estimate D2E/DX2 ! ! R4 R(5,4) 1.0673 estimate D2E/DX2 ! ! R5 R(6,1) 1.0673 estimate D2E/DX2 ! ! A1 L(1,2,3) 180. estimate D2E/DX2 ! ! A2 L(1,2,3) 180. estimate D2E/DX2 ! ! A3 L(2,3,4) 180. estimate D2E/DX2 ! ! A4 L(2,3,4) 180. estimate D2E/DX2 ! ! A5 L(3,4,5) 180. estimate D2E/DX2 ! ! A6 L(3,4,5) 180. estimate D2E/DX2 ! ! A7 L(2,1,6) 180. estimate D2E/DX2 ! ! A8 L(2,1,6) 180. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 23 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.224600 3 6 0.000000 0.000000 2.599006 4 6 0.000000 0.000000 3.823605 5 1 0.000000 0.000000 4.890931 6 1 0.000000 0.000000 -1.067326 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.224600 0.000000 3 C 2.599006 1.374406 0.000000 4 C 3.823605 2.599005 1.224599 0.000000 5 H 4.890931 3.666331 2.291925 1.067326 0.000000 6 H 1.067326 2.291926 3.666332 4.890931 5.958257 6 6 H 0.000000 Stoichiometry C4H2 Framework group D*H[C*(HCC.CCH)] Deg. of freedom 3 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 1.911803 2 6 0.000000 0.000000 0.687203 3 6 0.000000 0.000000 -0.687203 4 6 0.000000 0.000000 -1.911803 5 1 0.000000 0.000000 -2.979128 6 1 0.000000 0.000000 2.979128 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.3215845 4.3215845 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 18 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 76.4550862522 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.744D-05 Projected INDO Guess. Initial guess orbital symmetries: Occupied (SGG) (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGG) (SGG) (PIG) (PIG) (SGG) (?A) (?A) (SGG) (?A) (PIG) (PIG) (SGG) (PIG) (PIG) (SGG) (SGG) (PIU) (PIU) (SGU) (DLTG) (?B) (DLTG) (?B) (PIU) (PIU) (SGU) (?B) (PIU) (PIU) (?B) (?B) (?B) (SGU) (PIU) (PIU) (SGU) (SGU) (DLTU) (DLTU) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 2613977. SCF Done: E(RHF) = -152.491823491 A.U. after 11 cycles Convg = 0.2015D-08 -V/T = 2.0035 S**2 = 0.0000 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 13 NBE= 13 NFC= 4 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 **** Warning!!: The largest alpha MO coeffient is 0.45789680D+02 Fully direct method. JobTyp=1 Pass 1: I= 5 to 13. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2776284936D-01 E2= -0.6523501672D-01 alpha-beta T2 = 0.1534043099D+00 E2= -0.3705031024D+00 beta-beta T2 = 0.2776284936D-01 E2= -0.6523501672D-01 ANorm= 0.1099513533D+01 E2 = -0.5009731359D+00 EUMP2 = -0.15299279662723D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2595988. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000210453 2 6 0.000000000 0.000000000 -0.000012648 3 6 0.000000000 0.000000000 0.000012648 4 6 0.000000000 0.000000000 0.000210453 5 1 0.000000000 0.000000000 -0.000124366 6 1 0.000000000 0.000000000 0.000124366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210453 RMS 0.000081593 Internal Forces: Max 0.000124366 RMS 0.000065342 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -11.26964 -11.26861 -11.26283 -11.26275 -1.07951 Alpha occ. eigenvalues -- -1.00695 -0.84281 -0.72585 -0.69455 -0.47928 Alpha occ. eigenvalues -- -0.47928 -0.35740 -0.35740 Alpha virt. eigenvalues -- 0.12414 0.12414 0.24571 0.25803 0.34812 Alpha virt. eigenvalues -- 0.34812 0.46400 0.58918 0.60221 0.62340 Alpha virt. eigenvalues -- 0.71817 0.71817 0.78875 0.78875 0.90464 Alpha virt. eigenvalues -- 0.90464 0.90902 0.94410 1.02790 1.02790 Alpha virt. eigenvalues -- 1.16210 1.24392 1.41097 1.55067 1.60383 Alpha virt. eigenvalues -- 1.60383 1.70398 1.73082 1.73082 1.85095 Alpha virt. eigenvalues -- 1.85095 1.85627 2.04758 2.04758 2.06876 Alpha virt. eigenvalues -- 2.14553 2.14553 2.31634 2.31634 2.59127 Alpha virt. eigenvalues -- 2.60735 2.60735 2.94284 3.32765 3.32765 Alpha virt. eigenvalues -- 3.46436 3.94103 4.46763 4.61226 4.73267 Alpha virt. eigenvalues -- 5.75479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.857588 1.011632 -0.490610 -0.040278 0.000008 0.299716 2 C 1.011632 5.351705 -0.230134 -0.490610 0.003559 0.056587 3 C -0.490610 -0.230134 5.351705 1.011632 0.056587 0.003559 4 C -0.040278 -0.490610 1.011632 5.857588 0.299716 0.000008 5 H 0.000008 0.003559 0.056587 0.299716 0.299333 0.000000 6 H 0.299716 0.056587 0.003559 0.000008 0.000000 0.299333 Total atomic charges: 1 1 C -0.638057 2 C 0.297260 3 C 0.297260 4 C -0.638057 5 H 0.340796 6 H 0.340796 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.297260 2 C 0.297260 3 C 0.297260 4 C -0.297260 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 284.5369 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -24.6165 YY= -24.6165 ZZ= -10.3330 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (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 (Debye-Ang**3): XXXX= -26.0847 YYYY= -26.0847 ZZZZ= -188.1672 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.6949 XXZZ= -68.1896 YYZZ= -68.1896 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.645508625217D+01 E-N=-5.076771650453D+02 KE= 1.519570587607D+02 Symmetry AG KE= 7.329383859560D+01 Symmetry B1G KE= 1.475291264939D-30 Symmetry B2G KE= 2.232179235626D+00 Symmetry B3G KE= 2.232179235626D+00 Symmetry AU KE= 4.902690277014D-30 Symmetry B1U KE= 7.013195430233D+01 Symmetry B2U KE= 2.033453695765D+00 Symmetry B3U KE= 2.033453695765D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 23 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 0.93374 R2 0.00000 0.50139 R3 0.00000 0.00000 0.93374 R4 0.00000 0.00000 0.00000 0.37570 R5 0.00000 0.00000 0.00000 0.00000 0.37570 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 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 A6 0.16000 A7 0.00000 0.16000 A8 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.37570 0.37570 Eigenvalues --- 0.50139 0.93374 0.93374 RFO step: Lambda=-1.17652764D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31416 0.00009 0.00000 0.00009 0.00009 2.31425 R2 2.59725 0.00010 0.00000 0.00020 0.00020 2.59745 R3 2.31416 0.00009 0.00000 0.00009 0.00009 2.31425 R4 2.01695 -0.00012 0.00000 -0.00033 -0.00033 2.01662 R5 2.01695 -0.00012 0.00000 -0.00033 -0.00033 2.01662 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000191 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-5.910771D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2246 -DE/DX = 0.0001 ! ! R2 R(3,2) 1.3744 -DE/DX = 0.0001 ! ! R3 R(4,3) 1.2246 -DE/DX = 0.0001 ! ! R4 R(5,4) 1.0673 -DE/DX = -0.0001 ! ! R5 R(6,1) 1.0673 -DE/DX = -0.0001 ! ! A1 L(1,2,3) 180. -DE/DX = 0. ! ! A2 L(1,2,3) 180. -DE/DX = 0. ! ! A3 L(2,3,4) 180. -DE/DX = 0. ! ! A4 L(2,3,4) 180. -DE/DX = 0. ! ! A5 L(3,4,5) 180. -DE/DX = 0. ! ! A6 L(3,4,5) 180. -DE/DX = 0. ! ! A7 L(2,1,6) 180. -DE/DX = 0. ! ! A8 L(2,1,6) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|GINC-UNK|FOpt|RMP2-FC|6-31G(d)|C4H2|PCUSER|14-Jan-1996|0||#RHF/6-3 1G* FOPT MP2||H-C*C-C*C-H||0,1|C,0.,0.,1.9118027308|C,0.,0.,0.68720273 08|C,0.,0.,-0.6872027308|C,0.,0.,-1.9118027308|H,0.,0.,-2.9791282692|H ,0.,0.,2.9791282692||Version=486-Windows-G94RevB.2|State=1-SGG|HF=-152 .4918235|MP2=-152.9927966|RMSD=2.015e-009|RMSF=8.159e-005|Dipole=0.,0. ,0.|PG=D*H [C*(H1C1C1.C1C1H1)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 46 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94