Entering Link 1 = D:\G94W\l1.exe PID= 206. 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=TWO --------------------- #RHF/6-311G** MP2 OPT --------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=4,6=6,7=101,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2/1; 9/15=2,16=-3/6; 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=4,6=6,7=101,11=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=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2/9=110/2; 3/5=4,6=6,7=101,11=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=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-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 .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 1 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 integrals in memory in canonical form, NReq= 939147. SCF Done: E(RHF) = -92.6333718126 A.U. after 12 cycles Convg = .2322E-08 -V/T = 2.0099 S**2 = .0000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = .3619820693E-01 E2= -.5736365953E-01 alpha-beta T2 = .1881760351E+00 E2= -.3109384524E+00 beta-beta T2 = .3619820693E-01 E2= -.5736365953E-01 ANorm= .1122752176E+01 E2 = -.4256657715E+00 EUMP2 = -.93059037584027E+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= 922026. 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= 3.76E-16 Conv= 1.00E-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 .000000000 .000000000 -.073993718 2 6 .000000000 .000000000 .279327429 3 7 .000000000 .000000000 -.205333711 ------------------------------------------------------------------- Cartesian Forces: Max .279327429 RMS .118162231 Internal Forces: Max .205333711 RMS .109129514 ********************************************************************** 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) (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 -- -15.69974 -11.40232 -1.07049 -.89289 -.56255 Alpha occ. eigenvalues -- -.40043 -.40043 Alpha virt. eigenvalues -- .04229 .04229 .13600 .22732 .58627 Alpha virt. eigenvalues -- .58627 .59848 .62105 .79873 .85908 Alpha virt. eigenvalues -- .85908 .87214 1.30733 1.30733 1.31566 Alpha virt. eigenvalues -- 1.51703 1.51703 1.82038 1.98070 1.98070 Alpha virt. eigenvalues -- 2.28832 2.28832 2.43091 2.61850 2.61850 Alpha virt. eigenvalues -- 2.86371 2.95791 2.95791 3.35795 3.57007 Alpha virt. eigenvalues -- 4.10354 4.10354 4.53036 24.74387 36.58077 Condensed to atoms (all electrons): 1 2 3 1 H .453974 .358202 -.016056 2 C .358202 5.055307 .564564 3 N -.016056 .564564 6.677299 Total atomic charges: 1 1 H .203880 2 C .021927 3 N -.225807 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 C .225807 3 N -.225807 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 66.8732 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= -3.4352 Tot= 3.4352 Quadrupole moment (Debye-Ang): XX= -13.0984 YY= -13.0984 ZZ= -8.8608 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= .0000 ZZZ= -8.4874 XYY= .0000 XXY= .0000 XXZ= -.4306 XZZ= .0000 YZZ= .0000 YYZ= -.4306 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -14.0410 YYYY= -14.0410 ZZZZ= -51.9613 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -4.6803 XXZZ= -13.1141 YYZZ= -13.1141 XXYZ= .0000 YYXZ= .0000 ZZXY= .0000 N-N= 1.853696451020E+01 E-N=-2.532093797082E+02 KE= 9.172642590964E+01 Symmetry A1 KE= 8.662640647886E+01 Symmetry A2 KE= 9.316450382096E-31 Symmetry B1 KE= 2.550009715392E+00 Symmetry B2 KE= 2.550009715392E+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 .47688 R2 .00000 .24153 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .16000 .16000 .24153 .47688 RFO step: Lambda=-1.24342353E-01. Linear search not attempted -- first point. Maximum step size ( .300) exceeded in Quadratic search. -- Step size scaled by .522 Iteration 1 RMS(Cart)= .10891051 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 .07399 .00000 .06426 .06426 1.95399 R2 3.01411 -.20533 .00000 -.29304 -.29304 2.72108 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .205334 .000450 NO RMS Force .109130 .000300 NO Maximum Displacement .173937 .001800 NO RMS Displacement .108911 .001200 NO Predicted change in Energy=-1.135492E-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.697053 2 6 .000000 .000000 -.663047 3 7 .000000 .000000 .776885 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.034006 .000000 3 N 2.473937 1.439932 .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 -1.680114 2 6 .000000 .000000 -.646108 3 7 .000000 .000000 .793823 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 30.4899252 30.4899252 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 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 20.0030179961 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 8.394E-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 integrals in memory in canonical form, NReq= 939147. SCF Done: E(RHF) = -92.7466737821 A.U. after 10 cycles Convg = .8956E-08 -V/T = 2.0100 S**2 = .0000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = .2613602529E-01 E2= -.4977962115E-01 alpha-beta T2 = .1407286719E+00 E2= -.2770482527E+00 beta-beta T2 = .2613602529E-01 E2= -.4977962115E-01 ANorm= .1092245724E+01 E2 = -.3766074950E+00 EUMP2 = -.93123281277125E+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= 922026. 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= 4.13E-16 Conv= 1.00E-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 .000000000 .000000000 -.036580552 2 6 .000000000 .000000000 .246348290 3 7 .000000000 .000000000 -.209767738 ------------------------------------------------------------------- Cartesian Forces: Max .246348290 RMS .108539865 Internal Forces: Max .209767738 RMS .106466709 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= 5.66E+00 RLast= 3.00E-01 DXMaxT set to 4.24E-01 The second derivative matrix: R1 R2 A1 A2 R1 1.70238 R2 .24565 .03874 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Maximum step size ( .424) exceeded in linear search. -- Step size scaled by .181 -- 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)= .19505984 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 1.95399 .03658 .09088 -.14775 -.05687 1.89712 R2 2.72108 -.20977 -.41442 -.03240 -.44682 2.27426 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .209768 .000450 NO RMS Force .106467 .000300 NO Maximum Displacement .316835 .001800 NO RMS Displacement .195060 .001200 NO Predicted change in Energy=-1.286200E-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.581236 2 6 .000000 .000000 -.577325 3 7 .000000 .000000 .626162 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.003912 .000000 3 N 2.207398 1.203486 .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 -1.533947 2 6 .000000 .000000 -.530035 3 7 .000000 .000000 .673451 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 42.0883804 42.0883804 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 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.3083465967 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.715E-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 integrals in memory in canonical form, NReq= 939147. SCF Done: E(RHF) = -92.8830617291 A.U. after 10 cycles Convg = .6020E-08 -V/T = 2.0031 S**2 = .0000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = .1574777352E-01 E2= -.4002244314E-01 alpha-beta T2 = .8951762460E-01 E2= -.2317046578E+00 beta-beta T2 = .1574777352E-01 E2= -.4002244314E-01 ANorm= .1058779095E+01 E2 = -.3117495441E+00 EUMP2 = -.93194811273187E+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= 922026. 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= 1.98E-16 Conv= 1.00E-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 .000000000 .000000000 -.060452695 2 6 .000000000 .000000000 .122099863 3 7 .000000000 .000000000 -.061647168 ------------------------------------------------------------------- Cartesian Forces: Max .122099863 RMS .049847855 Internal Forces: Max .061647168 RMS .043170886 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 .05193 R2 .04682 .32554 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .04414 .16000 .16000 .33333 RFO step: Lambda=-4.97592832E-02. Quartic linear search produced a step of .12863. Maximum step size ( .424) exceeded in Quadratic search. -- Step size scaled by .583 Iteration 1 RMS(Cart)= .14947127 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 1.89712 .06045 -.00732 .41915 .41183 2.30895 R2 2.27426 -.06165 -.05747 -.06570 -.12317 2.15109 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .061647 .000450 NO RMS Force .043171 .000300 NO Maximum Displacement .233496 .001800 NO RMS Displacement .149471 .001200 NO Predicted change in Energy=-4.498448E-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.657508 2 6 .000000 .000000 -.435664 3 7 .000000 .000000 .702641 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.221843 .000000 3 N 2.360149 1.138306 .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 -1.703722 2 6 .000000 .000000 -.481878 3 7 .000000 .000000 .656427 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 43.4185538 43.4185538 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 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.6931011156 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.620E-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) (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 integrals in memory in canonical form, NReq= 939147. SCF Done: E(RHF) = -92.8837205036 A.U. after 10 cycles Convg = .6376E-08 -V/T = 2.0028 S**2 = .0000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = .1409856483E-01 E2= -.3814066825E-01 alpha-beta T2 = .8276242218E-01 E2= -.2242782219E+00 beta-beta T2 = .1409856483E-01 E2= -.3814066825E-01 ANorm= .1054020660E+01 E2 = -.3005595584E+00 EUMP2 = -.93184280062043E+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= 922026. 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= 2.93E-16 Conv= 1.00E-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 .000000000 .000000000 .081040625 2 6 .000000000 .000000000 -.159511104 3 7 .000000000 .000000000 .078470479 ------------------------------------------------------------------- Cartesian Forces: Max .159511104 RMS .065122953 Internal Forces: Max .081040625 RMS .056403012 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=-2.34E+00 RLast= 4.30E-01 DXMaxT set to 2.12E-01 The second derivative matrix: R1 R2 A1 A2 R1 .28988 R2 -.17953 .53731 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .16000 .16000 .19557 .63162 RFO step: Lambda=-3.54155440E-04. Quartic linear search produced a step of -.66502. Iteration 1 RMS(Cart)= .11348295 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 2.30895 -.08104 -.27388 -.02726 -.30114 2.00781 R2 2.15109 .07847 .08191 -.02755 .05436 2.20545 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .081041 .000450 NO RMS Force .056403 .000300 NO Maximum Displacement .182640 .001800 NO RMS Displacement .113483 .001200 NO Predicted change in Energy=-6.345481E-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.607073 2 6 .000000 .000000 -.544586 3 7 .000000 .000000 .622486 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.062487 .000000 3 N 2.229559 1.167073 .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 -1.570131 2 6 .000000 .000000 -.507644 3 7 .000000 .000000 .659428 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 43.6570001 43.6570001 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 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.6935101197 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.543E-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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (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 integrals in memory in canonical form, NReq= 939147. SCF Done: E(RHF) = -92.8957321729 A.U. after 10 cycles Convg = .3648E-08 -V/T = 2.0024 S**2 = .0000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = .1471378963E-01 E2= -.3888849996E-01 alpha-beta T2 = .8460557381E-01 E2= -.2266576605E+00 beta-beta T2 = .1471378963E-01 E2= -.3888849996E-01 ANorm= .1055477690E+01 E2 = -.3044346604E+00 EUMP2 = -.93200166833286E+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= 922026. 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= 4.15E-16 Conv= 1.00E-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 .000000000 .000000000 -.003604994 2 6 .000000000 .000000000 -.003559074 3 7 .000000000 .000000000 .007164068 ------------------------------------------------------------------- Cartesian Forces: Max .007164068 RMS .002924739 Internal Forces: Max .007164068 RMS .004009983 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= 8.44E-01 RLast= 1.30E-01 DXMaxT set to 3.00E-01 The second derivative matrix: R1 R2 A1 A2 R1 .36438 R2 -.23998 .61395 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .16000 .16000 .21868 .75966 RFO step: Lambda=-2.33663647E-04. Quartic linear search produced a step of -.00882. Iteration 1 RMS(Cart)= .01573721 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 2.00781 .00360 -.00098 .02456 .02358 2.03139 R2 2.20545 .00716 .00061 .02029 .02090 2.22635 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .007164 .000450 NO RMS Force .004010 .000300 NO Maximum Displacement .022689 .001800 NO RMS Displacement .015737 .001200 NO Predicted change in Energy=-1.171452E-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.582138 2 6 .000000 .000000 -.507171 3 7 .000000 .000000 .670962 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.074966 .000000 3 N 2.253100 1.178133 .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 -1.587250 2 6 .000000 .000000 -.512283 3 7 .000000 .000000 .665850 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 42.8121326 42.8121326 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 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4626727414 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.708E-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) (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 integrals in memory in canonical form, NReq= 939147. SCF Done: E(RHF) = -92.8930907940 A.U. after 9 cycles Convg = .4193E-08 -V/T = 2.0032 S**2 = .0000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = .1504624210E-01 E2= -.3924391098E-01 alpha-beta T2 = .8639914829E-01 E2= -.2284799659E+00 beta-beta T2 = .1504624210E-01 E2= -.3924391098E-01 ANorm= .1056641676E+01 E2 = -.3069677878E+00 EUMP2 = -.93200058581778E+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= 922026. 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= 2.50E-16 Conv= 1.00E-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 .000000000 .000000000 .005755445 2 6 .000000000 .000000000 .008924264 3 7 .000000000 .000000000 -.014679709 ------------------------------------------------------------------- Cartesian Forces: Max .014679709 RMS .006039329 Internal Forces: Max .014679709 RMS .007883828 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 6 5 Trust test=-9.24E-01 RLast= 3.15E-02 DXMaxT set to 1.50E-01 The second derivative matrix: R1 R2 A1 A2 R1 .43915 R2 -.04766 1.09886 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .16000 .16000 .43572 1.10229 RFO step: Lambda=-2.95517982E-07. Quartic linear search produced a step of -.66204. Iteration 1 RMS(Cart)= .01028078 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 2.03139 -.00576 -.01561 .00066 -.01495 2.01644 R2 2.22635 -.01468 -.01384 -.00028 -.01412 2.21223 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .014680 .000450 NO RMS Force .007884 .000300 NO Maximum Displacement .014676 .001800 NO RMS Displacement .010281 .001200 NO Predicted change in Energy=-4.032967E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 -1.579483 2 6 .000000 .000000 -.512431 3 7 .000000 .000000 .658231 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.067053 .000000 3 N 2.237714 1.170661 .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 -1.576165 2 6 .000000 .000000 -.509113 3 7 .000000 .000000 .661549 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 43.3738205 43.3738205 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 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.6162890263 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.598E-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) (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 integrals in memory in canonical form, NReq= 939147. SCF Done: E(RHF) = -92.8949493963 A.U. after 9 cycles Convg = .2614E-08 -V/T = 2.0027 S**2 = .0000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 40 NOA= 5 NOB= 5 NVA= 35 NVB= 35 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = .1482097274E-01 E2= -.3900315370E-01 alpha-beta T2 = .8518822476E-01 E2= -.2272508483E+00 beta-beta T2 = .1482097274E-01 E2= -.3900315370E-01 ANorm= .1055855184E+01 E2 = -.3052571557E+00 EUMP2 = -.93200206552040E+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= 922026. 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= 3.07E-16 Conv= 1.00E-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 .000000000 .000000000 -.000087698 2 6 .000000000 .000000000 .000186086 3 7 .000000000 .000000000 -.000098388 ------------------------------------------------------------------- Cartesian Forces: Max .000186086 RMS .000076011 Internal Forces: Max .000098388 RMS .000065900 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= 3.67E+00 RLast= 2.06E-02 DXMaxT set to 1.50E-01 The second derivative matrix: R1 R2 A1 A2 R1 .42915 R2 -.04070 1.07580 A1 .00000 .00000 .16000 A2 .00000 .00000 .00000 .16000 Eigenvalues --- .16000 .16000 .42660 1.07836 RFO step: Lambda=-2.54859538E-08. Quartic linear search produced a step of .00026. Iteration 1 RMS(Cart)= .00006974 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 2.01644 .00009 .00000 .00020 .00020 2.01663 R2 2.21223 -.00010 .00000 -.00008 -.00008 2.21215 A1 3.14159 .00000 .00000 .00000 .00000 3.14159 A2 3.14159 .00000 .00000 .00000 .00000 3.14159 Item Value Threshold Converged? Maximum Force .000098 .000450 YES RMS Force .000066 .000300 YES Maximum Displacement .000103 .001800 YES RMS Displacement .000070 .001200 YES Predicted change in Energy=-1.275276E-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.0671 -DE/DX = 0.0001 ! ! R2 R(3,2) 1.1707 -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 .000000 .000000 -1.576165 2 6 .000000 .000000 -.509113 3 7 .000000 .000000 .661549 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H .000000 2 C 1.067053 .000000 3 N 2.237714 1.170661 .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 -1.576165 2 6 .000000 .000000 -.509113 3 7 .000000 .000000 .661549 ---------------------------------------------------------- Rotational constants (GHZ): .0000000 43.3738205 43.3738205 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 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions 70 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.6162890263 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (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 -- -15.60284 -11.29561 -1.22895 -.81252 -.58084 Alpha occ. eigenvalues -- -.48967 -.48967 Alpha virt. eigenvalues -- .14926 .17379 .17379 .29836 .57552 Alpha virt. eigenvalues -- .57552 .59180 .74510 .78414 .89817 Alpha virt. eigenvalues -- .89817 1.15956 1.37239 1.39132 1.39132 Alpha virt. eigenvalues -- 1.50096 1.50096 2.06810 2.06810 2.15064 Alpha virt. eigenvalues -- 2.38193 2.38193 2.72920 2.92582 2.92582 Alpha virt. eigenvalues -- 3.09329 3.15744 3.15744 3.39683 3.65490 Alpha virt. eigenvalues -- 4.29223 4.29223 4.92682 25.39559 37.12973 Condensed to atoms (all electrons): 1 2 3 1 H .439812 .386898 -.032177 2 C .386898 4.608154 .921545 3 N -.032177 .921545 6.399501 Total atomic charges: 1 1 H .205467 2 C .083403 3 N -.288870 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 C .288870 3 N -.288870 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 50.1418 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= -3.2441 Tot= 3.2441 Quadrupole moment (Debye-Ang): XX= -11.8650 YY= -11.8650 ZZ= -9.5955 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= .0000 ZZZ= -7.9464 XYY= .0000 XXY= .0000 XXZ= -.2702 XZZ= .0000 YZZ= .0000 YYZ= -.2702 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -11.5911 YYYY= -11.5911 ZZZZ= -35.1119 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -3.8637 XXZZ= -9.0699 YYZZ= -9.0699 XXYZ= .0000 YYXZ= .0000 ZZXY= .0000 N-N= 2.361628902635E+01 E-N=-2.646684900221E+02 KE= 9.264624411814E+01 Symmetry A1 KE= 8.728693090945E+01 Symmetry A2 KE= 2.748306406213E-31 Symmetry B1 KE= 2.679656604347E+00 Symmetry B2 KE= 2.679656604347E+00 Determination of dummy atom variables in z-matrix conversion failed. NNew= 1.13341258E+00 NOld= 1.18443814E+00 Diff= 5.10E-02 1|1|GINC-UNK|FOpt|RMP2-FC|6-311G(d,p)|C1H1N1|PCUSER|23-Dec-1997|0||#RH F/6-311G** MP2 OPT||HCN||0,1|H,0.,0.,-1.5761652743|C,0.,0.,-0.50911260 46|N,0.,0.,0.6615487003||Version=x86-Win32-G94RevD.5|State=1-SG|HF=-92 .8949494|MP2=-93.2002066|RMSD=2.614e-009|RMSF=7.601e-005|Dipole=0.,0., -1.1373748|PG=C*V [C*(H1C1N1)]||@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 8 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94