Entering Link 1 = D:\G94W\l1.exe PID= 222. 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. --------------------------------------------------------------- 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 94, Revision E.1, 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, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 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: x86-Win32-G94RevD.5 23-Nov-1996 23-Dec-1997 ********************************************* %chk=THREE ----------------------- #RHF/6-311G** B3LYP OPT ----------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=4,6=6,7=101,11=2,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1/3(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1/3(-5); 2/9=110/2; 3/5=4,6=6,7=101,11=2,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --- HCN --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H C 1 R2 X 2 R3 1 A3 N 2 R4 3 A4 1 D4 0 Variables: R2 1. R3 1. R4 1.595 A3 90. A4 90. D4 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1. estimate D2E/DX2 ! ! R2 R(3,2) 1.595 estimate D2E/DX2 ! ! A1 L(1,2,3) 180. estimate D2E/DX2 ! ! A2 L(1,2,3) 180. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 .000000 2 6 .000000 .000000 1.000000 3 7 .000000 .000000 2.595000 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.000000 .000000 3 N 2.595000 1.595000 .000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.726071 2 6 .000000 .000000 -.726071 3 7 .000000 .000000 .868929 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 25.5335975 25.5335975 Isotopes: H-1,C-12,N-14 Standard basis: 6-311G(d,p) (5D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.5369645102 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.068E-02 Projected INDO Guess. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 1429692. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -93.2513571984 A.U. after 13 cycles Convg = .5479E-08 -V/T = 2.0107 S**2 = .0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.42270 -10.30611 -.79733 -.66663 -.40733 Alpha occ. eigenvalues -- -.30332 -.30332 Alpha virt. eigenvalues -- -.11052 -.11052 .00996 .08413 .39825 Alpha virt. eigenvalues -- .40408 .40408 .46547 .61785 .62857 Alpha virt. eigenvalues -- .62857 .64723 1.07724 1.07724 1.08677 Alpha virt. eigenvalues -- 1.27688 1.27688 1.54908 1.70773 1.70773 Alpha virt. eigenvalues -- 1.96670 1.96670 2.10031 2.29485 2.29485 Alpha virt. eigenvalues -- 2.56175 2.58274 2.58274 2.97459 3.20493 Alpha virt. eigenvalues -- 3.62949 3.62949 4.05998 23.62195 35.18250 Condensed to atoms (all electrons): 1 2 3 1 H .498006 .331812 -.019100 2 C .331812 5.136838 .544714 3 N -.019100 .544714 6.650304 Total atomic charges: 1 1 H .189282 2 C -.013364 3 N -.175918 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 C .175918 3 N -.175918 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 66.3680 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= -2.7278 Tot= 2.7278 Quadrupole moment (Debye-Ang): XX= -12.6614 YY= -12.6614 ZZ= -9.0553 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= .0000 ZZZ= -7.1048 XYY= .0000 XXY= .0000 XXZ= -.0108 XZZ= .0000 YZZ= .0000 YYZ= -.0108 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -13.2340 YYYY= -13.2340 ZZZZ= -52.9462 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -4.4113 XXZZ= -12.9263 YYZZ= -12.9263 XXYZ= .0000 YYXZ= .0000 ZZXY= .0000 N-N= 1.853696451020E+01 E-N=-2.542308221245E+02 KE= 9.226343548918E+01 Symmetry A1 KE= 8.670014549376E+01 Symmetry A2 KE= 7.999430313762E-31 Symmetry B1 KE= 2.781644997710E+00 Symmetry B2 KE= 2.781644997710E+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000000000 .000000000 -.074481461 2 6 .000000000 .000000000 .361799268 3 7 .000000000 .000000000 -.287317807 ------------------------------------------------------------------- Cartesian Forces: Max .361799268 RMS .155990641 Internal Forces: Max .287317807 RMS .148407387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 .47688 R2 .00000 .24153 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .16000 .16000 .24153 .47688 RFO step: Lambda=-1.96637211E-01. Linear search not attempted -- first point. Maximum step size ( .300) exceeded in Quadratic search. -- Step size scaled by .451 Iteration 1 RMS(Cart)= .11198331 RMS(Int)= .00000000 Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 .07448 .00000 .04989 .04989 1.93962 R2 3.01411 -.28732 .00000 -.29582 -.29582 2.71829 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .287318 .000450 NO RMS Force .148407 .000300 NO Maximum Displacement .180585 .001800 NO RMS Displacement .111983 .001200 NO Predicted change in Energy=-1.116187E-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.691491 2 6 .000000 .000000 -.665090 3 7 .000000 .000000 .773367 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.026400 .000000 3 N 2.464858 1.438457 .000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.672315 2 6 .000000 .000000 -.645914 3 7 .000000 .000000 .792543 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 30.5948522 30.5948522 Isotopes: H-1,C-12,N-14 Standard basis: 6-311G(d,p) (5D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 20.0471063682 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.274E-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 1429692. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -93.3412152246 A.U. after 11 cycles Convg = .4738E-08 -V/T = 2.0107 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000000000 .000000000 -.042685644 2 6 .000000000 .000000000 .335048757 3 7 .000000000 .000000000 -.292363113 ------------------------------------------------------------------- Cartesian Forces: Max .335048757 RMS .148905609 Internal Forces: Max .292363113 RMS .147731390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 8.05E+00 RLast= 3.00E-01 DXMaxT set to 4.24E-01 The second derivative matrix: R1 R2 A1 A2 R1 11.23406 R2 1.78710 .28433 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .00004 .16000 .16000 11.51835 RFO could not converge Lambda in 999 iterations. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= .05583403 RMS(Int)= .00000000 Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93962 .04269 .00000 .02134 .02134 1.96096 R2 2.71829 -.29236 .00000 -.14618 -.14618 2.57211 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .292363 .000450 NO RMS Force .147731 .000300 NO Maximum Displacement .090340 .001800 NO RMS Displacement .055834 .001200 NO Predicted change in Energy=-2.098563E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.654059 2 6 .000000 .000000 -.616364 3 7 .000000 .000000 .744737 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.037695 .000000 3 N 2.398796 1.361101 .000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.644124 2 6 .000000 .000000 -.606430 3 7 .000000 .000000 .754672 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 33.6610897 33.6610897 Isotopes: H-1,C-12,N-14 Standard basis: 6-311G(d,p) (5D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 20.9329510343 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.062E-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 1429692. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -93.3833431109 A.U. after 11 cycles Convg = .2797E-08 -V/T = 2.0099 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000000000 .000000000 -.029911158 2 6 .000000000 .000000000 .299350835 3 7 .000000000 .000000000 -.269439677 ------------------------------------------------------------------- Cartesian Forces: Max .299350835 RMS .134620182 Internal Forces: Max .269439677 RMS .135547424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 2.01E+03 RLast= 1.48E-01 DXMaxT set to 4.43E-01 The second derivative matrix: R1 R2 A1 A2 R1 5.49992 R2 .71561 .26130 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .16000 .16000 .16530 5.59592 RFO step: Lambda=-2.31932844E-04. Quartic linear search produced a step of 2.85339. Iteration 1 RMS(Cart)= .16162440 RMS(Int)= .00000000 Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96096 .02991 .06090 -.00603 .05487 2.01583 R2 2.57211 -.26944 -.41711 -.00336 -.42047 2.15164 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .269440 .000450 NO RMS Force .135547 .000300 NO Maximum Displacement .262024 .001800 NO RMS Displacement .161624 .001200 NO Predicted change in Energy=-1.486720E-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.589313 2 6 .000000 .000000 -.522584 3 7 .000000 .000000 .616015 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.066730 .000000 3 N 2.205328 1.138598 .000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.559834 2 6 .000000 .000000 -.493104 3 7 .000000 .000000 .645494 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 45.4657461 45.4657461 Isotopes: H-1,C-12,N-14 Standard basis: 6-311G(d,p) (5D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.1761267273 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.252E-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 1429692. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -93.4517823996 A.U. after 11 cycles Convg = .5844E-08 -V/T = 2.0029 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000000000 .000000000 .000647180 2 6 .000000000 .000000000 -.025864826 3 7 .000000000 .000000000 .025217646 ------------------------------------------------------------------- Cartesian Forces: Max .025864826 RMS .012043153 Internal Forces: Max .025217646 RMS .012612975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 Trust test= 4.60E+00 RLast= 4.24E-01 DXMaxT set to 6.27E-01 The second derivative matrix: R1 R2 A1 A2 R1 5.50896 R2 .64621 .78511 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .16000 .16000 .69830 5.59576 RFO step: Lambda=-9.12845452E-07. Quartic linear search produced a step of -.04617. Iteration 1 RMS(Cart)= .00754550 RMS(Int)= .00000000 Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01583 -.00065 -.00253 .00040 -.00213 2.01370 R2 2.15164 .02522 .01941 .00004 .01946 2.17109 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .025218 .000450 NO RMS Force .012613 .000300 NO Maximum Displacement .012260 .001800 NO RMS Displacement .007545 .001200 NO Predicted change in Energy=-1.343112E-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.562514 2 6 .000000 .000000 -.496912 3 7 .000000 .000000 .651982 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.065602 .000000 3 N 2.214496 1.148894 .000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.563935 2 6 .000000 .000000 -.498333 3 7 .000000 .000000 .650561 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 44.7943393 44.7943393 Isotopes: H-1,C-12,N-14 Standard basis: 6-311G(d,p) (5D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9973978457 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.356E-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 1429692. SCF Done: E(RB+HF-LYP) = -93.4520181089 A.U. after 8 cycles Convg = .9331E-09 -V/T = 2.0035 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000000000 .000000000 -.000511463 2 6 .000000000 .000000000 .001231824 3 7 .000000000 .000000000 -.000720361 ------------------------------------------------------------------- Cartesian Forces: Max .001231824 RMS .000505295 Internal Forces: Max .000720361 RMS .000441734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 Trust test= 1.75E+00 RLast= 1.96E-02 DXMaxT set to 6.27E-01 The second derivative matrix: R1 R2 A1 A2 R1 5.50743 R2 .54383 1.39274 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .16000 .16000 1.32208 5.57809 RFO step: Lambda=-4.16024514E-08. Quartic linear search produced a step of -.03075. Iteration 1 RMS(Cart)= .00021835 RMS(Int)= .00000000 Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01370 .00051 .00007 .00009 .00015 2.01385 R2 2.17109 -.00072 -.00060 .00000 -.00059 2.17050 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .000720 .000450 NO RMS Force .000442 .000300 NO Maximum Displacement .000346 .001800 YES RMS Displacement .000218 .001200 YES Predicted change in Energy=-2.605561E-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.563883 2 6 .000000 .000000 -.498201 3 7 .000000 .000000 .650379 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.065682 .000000 3 N 2.214262 1.148579 .000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.563852 2 6 .000000 .000000 -.498170 3 7 .000000 .000000 .650410 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 44.8140432 44.8140432 Isotopes: H-1,C-12,N-14 Standard basis: 6-311G(d,p) (5D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0026474737 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.353E-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 1429692. SCF Done: E(RB+HF-LYP) = -93.4520183811 A.U. after 6 cycles Convg = .7699E-08 -V/T = 2.0035 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000000000 .000000000 -.000440824 2 6 .000000000 .000000000 .000392343 3 7 .000000000 .000000000 .000048481 ------------------------------------------------------------------- Cartesian Forces: Max .000440824 RMS .000197374 Internal Forces: Max .000440824 RMS .000221741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 6 Trust test= 1.04E+00 RLast= 6.14E-04 DXMaxT set to 6.27E-01 The second derivative matrix: R1 R2 A1 A2 R1 5.48457 R2 .51792 1.38877 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .16000 .16000 1.32429 5.54904 RFO step: Lambda=-3.81868659E-08. Quartic linear search produced a step of .08161. Iteration 1 RMS(Cart)= .00003625 RMS(Int)= .00000000 Iteration 2 RMS(Cart)= .00000000 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01385 .00044 .00001 .00007 .00009 2.01393 R2 2.17050 .00005 -.00005 .00005 .00000 2.17050 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .000441 .000450 YES RMS Force .000222 .000300 YES Maximum Displacement .000059 .001800 YES RMS Displacement .000036 .001200 YES Predicted change in Energy=-2.083781E-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.0657 -DE/DX = 0.0004 ! ! R2 R(3,2) 1.1486 -DE/DX = 0. ! ! A1 L(1,2,3) 180. -DE/DX = 0. ! ! A2 L(1,2,3) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.563852 2 6 .000000 .000000 -.498170 3 7 .000000 .000000 .650410 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.065682 .000000 3 N 2.214262 1.148579 .000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.563852 2 6 .000000 .000000 -.498170 3 7 .000000 .000000 .650410 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 44.8140432 44.8140432 Isotopes: H-1,C-12,N-14 Standard basis: 6-311G(d,p) (5D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0026474737 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.33673 -10.22455 -.93081 -.61291 -.38764 Alpha occ. eigenvalues -- -.36972 -.36972 Alpha virt. eigenvalues -- .01010 .01010 .04477 .15594 .39143 Alpha virt. eigenvalues -- .39143 .43080 .56719 .59871 .66872 Alpha virt. eigenvalues -- .66872 .90222 1.14689 1.15067 1.15067 Alpha virt. eigenvalues -- 1.24858 1.24858 1.79211 1.79211 1.85397 Alpha virt. eigenvalues -- 2.06341 2.06341 2.42936 2.55639 2.55639 Alpha virt. eigenvalues -- 2.74773 2.80249 2.80249 3.00870 3.29319 Alpha virt. eigenvalues -- 3.82689 3.82689 4.47061 24.28604 35.76335 Condensed to atoms (all electrons): 1 2 3 1 H .492235 .370346 -.040828 2 C .370346 4.659118 .932102 3 N -.040828 .932102 6.325407 Total atomic charges: 1 1 H .178247 2 C .038433 3 N -.216681 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 C .216681 3 N -.216681 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 49.1407 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= -2.9401 Tot= 2.9401 Quadrupole moment (Debye-Ang): XX= -11.5960 YY= -11.5960 ZZ= -9.7817 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= .0000 ZZZ= -7.1416 XYY= .0000 XXY= .0000 XXZ= -.1315 XZZ= .0000 YZZ= .0000 YYZ= -.1315 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -11.1847 YYYY= -11.1847 ZZZZ= -35.4220 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -3.7282 XXZZ= -8.8980 YYZZ= -8.8980 XXYZ= .0000 YYXZ= .0000 ZZXY= .0000 N-N= 2.400264747369E+01 E-N=-2.662223747898E+02 KE= 9.312766234051E+01 Symmetry A1 KE= 8.737573315666E+01 Symmetry A2 KE= 6.398708447346E-31 Symmetry B1 KE= 2.875964591924E+00 Symmetry B2 KE= 2.875964591924E+00 Determination of dummy atom variables in z-matrix conversion failed. NNew= 1.14090506E+00 NOld= 1.19627092E+00 Diff= 5.54E-02 1|1|GINC-UNK|FOpt|RB3LYP|6-311G(d,p)|C1H1N1|PCUSER|23-Dec-1997|0||#RHF /6-311G** B3LYP OPT||HCN||0,1|H,0.,0.,-1.563852016|C,0.,0.,-0.49816957 2|N,0.,0.,0.6504099212||Version=x86-Win32-G94RevD.5|State=1-SG|HF=-93. 4520184|RMSD=7.699e-009|RMSF=1.974e-004|Dipole=0.,0.,-1.1567222|PG=C*V [C*(H1C1N1)]||@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 7 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94