Entering Link 1 = L1.EXE PID= 4182. 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 23-Dec-1997 *********************************************** %chk=ONE %mem=32MB Default route: MaxDisk=900MB SCF=Direct ------------------- #RHF/6-31G* MP2 OPT ------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,17=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=117964800/1; 9/15=2,16=-3,27=117964800/6; 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=117964800/1; 9/15=2,16=-3,27=117964800/6; 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; --- 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=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.000000 3 7 0.000000 0.000000 2.595000 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 C 1.000000 0.000000 3 N 2.595000 1.595000 0.000000 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 0.000000 0.000000 -1.726071 2 6 0.000000 0.000000 -0.726071 3 7 0.000000 0.000000 0.868929 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 25.5335975 25.5335975 Isotopes: H-1,C-12,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 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 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions 60 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 1.070D-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) (?A) (?A) (SG) (?A) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) 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= 588245. SCF Done: E(RHF) = -92.6107411431 A.U. after 12 cycles Convg = 0.2219D-08 -V/T = 2.0120 S**2 = 0.0000 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3529093860D-01 E2= -0.5539682835D-01 alpha-beta T2 = 0.1838901957D+00 E2= -0.2975513611D+00 beta-beta T2 = 0.3529093860D-01 E2= -0.5539682835D-01 ANorm= 0.1120032175D+01 E2 = -0.4083450178D+00 EUMP2 = -0.93019086160865D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 571091. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.075465516 2 6 0.000000000 0.000000000 0.284040582 3 7 0.000000000 0.000000000 -0.208575066 ------------------------------------------------------------------- Cartesian Forces: Max 0.284040582 RMS 0.120128475 Internal Forces: Max 0.208575066 RMS 0.110903790 ********************************************************************** 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) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.70355 -11.40186 -1.06443 -0.88850 -0.55652 Alpha occ. eigenvalues -- -0.39486 -0.39486 Alpha virt. eigenvalues -- 0.05366 0.05366 0.18619 0.34819 0.75401 Alpha virt. eigenvalues -- 0.75401 0.76009 0.83723 0.99420 0.99420 Alpha virt. eigenvalues -- 1.02326 1.18581 1.43994 1.68447 1.68447 Alpha virt. eigenvalues -- 1.88400 1.88400 2.07489 2.07489 2.28880 Alpha virt. eigenvalues -- 2.41350 2.41350 3.04941 3.85607 4.43770 Condensed to atoms (all electrons): 1 2 3 1 H 0.360027 0.339870 -0.011001 2 C 0.339870 5.177599 0.525565 3 N -0.011001 0.525565 6.753505 Total atomic charges: 1 1 H 0.311104 2 C -0.043034 3 N -0.268069 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.268069 3 N -0.268069 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 66.4046 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -3.4794 Tot= 3.4794 Quadrupole moment (Debye-Ang): XX= -12.8591 YY= -12.8591 ZZ= -8.7092 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.5197 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5476 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5476 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -12.9741 YYYY= -12.9741 ZZZZ= -51.2460 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.3247 XXZZ= -12.7815 YYZZ= -12.7815 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.853696451020D+01 E-N=-2.530001254724D+02 KE= 9.151390331790D+01 Symmetry A1 KE= 8.642860966208D+01 Symmetry A2 KE= 1.258484629025D-30 Symmetry B1 KE= 2.542646827911D+00 Symmetry B2 KE= 2.542646827911D+00 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 0.47688 R2 0.00000 0.24153 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.24153 0.47688 RFO step: Lambda=-1.27356373D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.10881552 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 1.88973 0.07547 0.00000 0.06471 0.06471 1.95443 R2 3.01411 -0.20858 0.00000 -0.29294 -0.29294 2.72117 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 Item Value Threshold Converged? Maximum Force 0.208575 0.000450 NO RMS Force 0.110904 0.000300 NO Maximum Displacement 0.173724 0.001800 NO RMS Displacement 0.108816 0.001200 NO Predicted change in Energy=-1.136168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 0.000000 0.000000 -1.697227 2 6 0.000000 0.000000 -0.662986 3 7 0.000000 0.000000 0.776998 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 C 1.034241 0.000000 3 N 2.474225 1.439984 0.000000 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 0.000000 0.000000 -1.680359 2 6 0.000000 0.000000 -0.646117 3 7 0.000000 0.000000 0.793866 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 30.4864494 30.4864494 Isotopes: H-1,C-12,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 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 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions 60 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 20.0015891657 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 7.270D-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) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) 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= 588245. SCF Done: E(RHF) = -92.7245575637 A.U. after 10 cycles Convg = 0.9423D-08 -V/T = 2.0120 S**2 = 0.0000 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2536222782D-01 E2= -0.4783323620D-01 alpha-beta T2 = 0.1367993806D+00 E2= -0.2637334588D+00 beta-beta T2 = 0.2536222782D-01 E2= -0.4783323620D-01 ANorm= 0.1089735673D+01 E2 = -0.3593999312D+00 EUMP2 = -0.93083957494856D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 571091. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.037594687 2 6 0.000000000 0.000000000 0.248012753 3 7 0.000000000 0.000000000 -0.210418066 ------------------------------------------------------------------- Cartesian Forces: Max 0.248012753 RMS 0.109137756 Internal Forces: Max 0.210418066 RMS 0.106875071 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= 5.71D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.18563 R2 0.13261 0.02300 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.159 -- Skip Quadratic or steepest descent search. Quartic linear search produced a step of 1.41421. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.20127796 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 1.95443 0.03759 0.09151 -0.16672 -0.07521 1.87923 R2 2.72117 -0.21042 -0.41428 -0.03683 -0.45110 2.27007 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 Item Value Threshold Converged? Maximum Force 0.210418 0.000450 NO RMS Force 0.106875 0.000300 NO Maximum Displacement 0.325805 0.001800 NO RMS Displacement 0.201278 0.001200 NO Predicted change in Energy=-1.019242D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 0.000000 0.000000 -1.574255 2 6 0.000000 0.000000 -0.579812 3 7 0.000000 0.000000 0.621458 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 C 0.994443 0.000000 3 N 2.195713 1.201270 0.000000 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 0.000000 0.000000 -1.524046 2 6 0.000000 0.000000 -0.529603 3 7 0.000000 0.000000 0.671667 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.3299017 42.3299017 Isotopes: H-1,C-12,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 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 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions 60 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.3814639025 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.316D-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) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) 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= 588245. SCF Done: E(RHF) = -92.8595124859 A.U. after 10 cycles Convg = 0.4507D-08 -V/T = 2.0047 S**2 = 0.0000 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1505251440D-01 E2= -0.3795030672D-01 alpha-beta T2 = 0.8549534544D-01 E2= -0.2174981796D+00 beta-beta T2 = 0.1505251440D-01 E2= -0.3795030672D-01 ANorm= 0.1056219851D+01 E2 = -0.2933987931D+00 EUMP2 = -0.93152911279012D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 571091. 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= 3.80D-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 1 0.000000000 0.000000000 -0.074647244 2 6 0.000000000 0.000000000 0.122301969 3 7 0.000000000 0.000000000 -0.047654725 ------------------------------------------------------------------- Cartesian Forces: Max 0.122301969 RMS 0.050333284 Internal Forces: Max 0.074647244 RMS 0.044280876 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 2 3 The second derivative matrix: R1 R2 A1 A2 R1 0.11469 R2 0.06302 0.35031 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.09890 0.16000 0.16000 0.36610 RFO step: Lambda=-4.63733788D-02. Quartic linear search produced a step of 0.07995. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.14770101 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 1.87923 0.07465 -0.00601 0.41429 0.40828 2.28751 R2 2.27007 -0.04765 -0.03606 -0.09144 -0.12750 2.14257 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 Item Value Threshold Converged? Maximum Force 0.074647 0.000450 NO RMS Force 0.044281 0.000300 NO Maximum Displacement 0.229687 0.001800 NO RMS Displacement 0.147701 0.001200 NO Predicted change in Energy=-9.126366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 0.000000 0.000000 -1.645592 2 6 0.000000 0.000000 -0.435095 3 7 0.000000 0.000000 0.698704 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 C 1.210496 0.000000 3 N 2.344295 1.133799 0.000000 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 0.000000 0.000000 -1.690932 2 6 0.000000 0.000000 -0.480435 3 7 0.000000 0.000000 0.653363 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.8519277 43.8519277 Isotopes: H-1,C-12,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 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 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions 60 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8056871898 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.981D-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) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) 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= 588245. SCF Done: E(RHF) = -92.8609177291 A.U. after 10 cycles Convg = 0.6847D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1337179998D-01 E2= -0.3601223471D-01 alpha-beta T2 = 0.7850162190D-01 E2= -0.2100075348D+00 beta-beta T2 = 0.1337179998D-01 E2= -0.3601223471D-01 ANorm= 0.1051306436D+01 E2 = -0.2820320043D+00 EUMP2 = -0.93142949733342D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 571091. 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= 2.84D-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 1 0.000000000 0.000000000 0.077211596 2 6 0.000000000 0.000000000 -0.186595122 3 7 0.000000000 0.000000000 0.109383526 ------------------------------------------------------------------- Cartesian Forces: Max 0.186595122 RMS 0.076553631 Internal Forces: Max 0.109383526 RMS 0.066944728 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 4 3 Trust test=-1.09D+00 RLast= 4.28D-01 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.31340 R2 -0.18748 0.63132 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22656 0.71816 RFO step: Lambda=-5.08099030D-04. Quartic linear search produced a step of -0.64802. Iteration 1 RMS(Cart)= 0.08274821 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 2.28751 -0.07721 -0.26457 0.03059 -0.23398 2.05352 R2 2.14257 0.10938 0.08262 0.02961 0.11223 2.25480 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 Item Value Threshold Converged? Maximum Force 0.109384 0.000450 NO RMS Force 0.066945 0.000300 NO Maximum Displacement 0.118577 0.001800 NO RMS Displacement 0.082748 0.001200 NO Predicted change in Energy=-7.517044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 0.000000 0.000000 -1.628183 2 6 0.000000 0.000000 -0.541506 3 7 0.000000 0.000000 0.651685 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 C 1.086678 0.000000 3 N 2.279869 1.193191 0.000000 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 0.000000 0.000000 -1.605653 2 6 0.000000 0.000000 -0.518976 3 7 0.000000 0.000000 0.674215 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.7618814 41.7618814 Isotopes: H-1,C-12,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 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 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions 60 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.1734671175 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.410D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) 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= 588245. SCF Done: E(RHF) = -92.8654440144 A.U. after 10 cycles Convg = 0.5605D-08 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1488845927D-01 E2= -0.3775310376D-01 alpha-beta T2 = 0.8527045959D-01 E2= -0.2173151605D+00 beta-beta T2 = 0.1488845927D-01 E2= -0.3775310376D-01 ANorm= 0.1055958038D+01 E2 = -0.2928213680D+00 EUMP2 = -0.93158265382444D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 571091. 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= 2.89D-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 1 0.000000000 0.000000000 0.012613812 2 6 0.000000000 0.000000000 0.018019112 3 7 0.000000000 0.000000000 -0.030632925 ------------------------------------------------------------------- Cartesian Forces: Max 0.030632925 RMS 0.012570568 Internal Forces: Max 0.030632925 RMS 0.016564150 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 4 3 5 Trust test= 7.12D-01 RLast= 1.75D-01 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.49668 R2 -0.04520 0.59893 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.47957 0.61605 RFO step: Lambda=-1.84990161D-03. Quartic linear search produced a step of -0.14159. Iteration 1 RMS(Cart)= 0.03158345 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 2.05352 -0.01261 -0.02468 -0.01079 -0.03547 2.01805 R2 2.25480 -0.03063 0.00216 -0.05543 -0.05327 2.20154 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 Item Value Threshold Converged? Maximum Force 0.030633 0.000450 NO RMS Force 0.016564 0.000300 NO Maximum Displacement 0.047336 0.001800 NO RMS Displacement 0.031583 0.001200 NO Predicted change in Energy=-1.076796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 0.000000 0.000000 -1.583744 2 6 0.000000 0.000000 -0.515836 3 7 0.000000 0.000000 0.649166 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 C 1.067908 0.000000 3 N 2.232910 1.165002 0.000000 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 0.000000 0.000000 -1.574130 2 6 0.000000 0.000000 -0.506222 3 7 0.000000 0.000000 0.658780 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.7214043 43.7214043 Isotopes: H-1,C-12,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 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 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions 60 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7096891497 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.075D-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) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) 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= 588245. SCF Done: E(RHF) = -92.8723476342 A.U. after 9 cycles Convg = 0.4030D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1405572693D-01 E2= -0.3682369928D-01 alpha-beta T2 = 0.8082687576D-01 E2= -0.2126425584D+00 beta-beta T2 = 0.1405572693D-01 E2= -0.3682369928D-01 ANorm= 0.1053061408D+01 E2 = -0.2862899569D+00 EUMP2 = -0.93158637591136D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 571091. 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= 4.27D-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 1 0.000000000 0.000000000 -0.000848417 2 6 0.000000000 0.000000000 -0.025766189 3 7 0.000000000 0.000000000 0.026614606 ------------------------------------------------------------------- Cartesian Forces: Max 0.026614606 RMS 0.012351129 Internal Forces: Max 0.026614606 RMS 0.013314063 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 4 3 5 6 Trust test= 3.46D-01 RLast= 6.40D-02 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.46576 R2 -0.05741 1.11292 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.46070 1.11798 RFO step: Lambda=-6.20108316D-05. Quartic linear search produced a step of -0.38759. Iteration 1 RMS(Cart)= 0.01015384 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 2.01805 0.00085 0.01375 -0.01058 0.00317 2.02123 R2 2.20154 0.02661 0.02065 0.00249 0.02313 2.22467 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 Item Value Threshold Converged? Maximum Force 0.026615 0.000450 NO RMS Force 0.013314 0.000300 NO Maximum Displacement 0.016480 0.001800 NO RMS Displacement 0.010154 0.001200 NO Predicted change in Energy=-2.959252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 0.000000 0.000000 -1.579330 2 6 0.000000 0.000000 -0.509743 3 7 0.000000 0.000000 0.667501 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 C 1.069587 0.000000 3 N 2.246831 1.177244 0.000000 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 0.000000 0.000000 -1.581810 2 6 0.000000 0.000000 -0.512223 3 7 0.000000 0.000000 0.665021 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.9319078 42.9319078 Isotopes: H-1,C-12,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 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 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions 60 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4963643718 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.204D-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) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) 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= 588245. SCF Done: E(RHF) = -92.8699507639 A.U. after 9 cycles Convg = 0.1027D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1440279860D-01 E2= -0.3721510726D-01 alpha-beta T2 = 0.8263856474D-01 E2= -0.2145626211D+00 beta-beta T2 = 0.1440279860D-01 E2= -0.3721510726D-01 ANorm= 0.1054250521D+01 E2 = -0.2889928356D+00 EUMP2 = -0.93158943599479D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 571091. 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= 2.91D-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 1 0.000000000 0.000000000 0.000147683 2 6 0.000000000 0.000000000 -0.000277097 3 7 0.000000000 0.000000000 0.000129414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277097 RMS 0.000113206 Internal Forces: Max 0.000147683 RMS 0.000098181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 3 5 6 7 Trust test= 1.03D+00 RLast= 2.33D-02 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.45201 R2 -0.01892 1.14748 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.45149 1.14799 RFO step: Lambda=-5.08181636D-08. Quartic linear search produced a step of 0.00429. Iteration 1 RMS(Cart)= 0.00011507 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 2.02123 -0.00015 0.00001 -0.00033 -0.00032 2.02091 R2 2.22467 0.00013 0.00010 0.00001 0.00011 2.22478 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 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-3.106436D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.0696 -DE/DX = -0.0001 ! ! R2 R(3,2) 1.1772 -DE/DX = 0.0001 ! ! 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 0.000000 0.000000 -1.581810 2 6 0.000000 0.000000 -0.512223 3 7 0.000000 0.000000 0.665021 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 C 1.069587 0.000000 3 N 2.246831 1.177244 0.000000 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 0.000000 0.000000 -1.581810 2 6 0.000000 0.000000 -0.512223 3 7 0.000000 0.000000 0.665021 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.9319078 42.9319078 Isotopes: H-1,C-12,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 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 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions 60 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4963643718 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) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.61140 -11.30327 -1.22138 -0.81051 -0.57567 Alpha occ. eigenvalues -- -0.48330 -0.48330 Alpha virt. eigenvalues -- 0.18694 0.18694 0.22556 0.42806 0.74154 Alpha virt. eigenvalues -- 0.74154 0.83530 0.89638 1.02314 1.03460 Alpha virt. eigenvalues -- 1.03460 1.39226 1.65196 1.78185 1.78185 Alpha virt. eigenvalues -- 1.80437 1.80437 2.24943 2.24943 2.87049 Alpha virt. eigenvalues -- 2.87049 2.90677 3.32795 4.22840 4.50644 Condensed to atoms (all electrons): 1 2 3 1 H 0.355108 0.346811 -0.021673 2 C 0.346811 4.712038 0.879705 3 N -0.021673 0.879705 6.523168 Total atomic charges: 1 1 H 0.319754 2 C 0.061446 3 N -0.381200 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.381200 3 N -0.381200 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 50.1157 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -3.2554 Tot= 3.2554 Quadrupole moment (Debye-Ang): XX= -11.7557 YY= -11.7557 ZZ= -9.4469 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.8541 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3029 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3029 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -10.9862 YYYY= -10.9862 ZZZZ= -34.9610 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6621 XXZZ= -8.9336 YYZZ= -8.9336 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.349636437179D+01 E-N=-2.641697331339D+02 KE= 9.241475688316D+01 Symmetry A1 KE= 8.708392908152D+01 Symmetry A2 KE= 1.011730987057D-30 Symmetry B1 KE= 2.665413900821D+00 Symmetry B2 KE= 2.665413900821D+00 1|1|GINC-UNK|FOpt|RMP2-FC|6-31G(d)|C1H1N1|PCUSER|23-Dec-1997|0||#RHF/6 -31G* MP2 OPT||HCN||0,1|H,0.,0.,-1.5818095885|C,0.,0.,-0.5122229403|N, 0.,0.,0.6650210329||Version=486-Windows-G94RevB.2|State=1-SG|HF=-92.86 99508|MP2=-93.1589436|RMSD=1.027e-009|RMSF=1.132e-004|Dipole=0.,0.,-1. 1609179|PG=C*V [C*(H1C1N1)]||@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 2 hours 9 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94