Entering Gaussian System, Link 0=g94 Input=nn_min.com Output=nn_min.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-7875.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 7878. 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 C.3, 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: SGI-G94RevC.3 26-Sep-1995 9-Apr-1998 *************************************** %chk=/itchy-tmp/nn_min %mem=16000000 %rwf=/itchy-tmp/nn_min %d2e=/itchy-tmp/nn_min %int=/itchy-tmp/nn_min Default route: MaxDisk=1800000000 ------------------------------- # MP2(full)/6-31G* opt=z-matrix ------------------------------- 1/10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/10=7/3(1); 99//99; 2//2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2//2; 3/5=1,6=6,7=1,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------- dinitrogen ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 NN Variables: NN 1.1 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! NN 1.1 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 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 N 2 2 N 1 1.100000( 1) ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.100000 ---------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.550000 2 7 0.000000 0.000000 -0.550000 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.6538524 59.6538524 Isotopes: N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions 56 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5724410918 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.380D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIG) (PIG) (SGG) (SGG) (PIG) (PIG) (SGG) (DLTG) (?A) (?A) (DLTG) (PIU) (PIU) (?A) (PIU) (PIU) (?A) (?A) (?A) 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= 557193. SCF Done: E(RHF) = -108.942345795 A.U. after 9 cycles Convg = 0.2930D-08 -V/T = 2.0048 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Fully direct method. JobTyp=1 Pass 1: I= 1 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1448435410D-01 E2= -0.4217902769D-01 alpha-beta T2 = 0.7975506574D-01 E2= -0.2326763382D+00 beta-beta T2 = 0.1448435410D-01 E2= -0.4217902769D-01 ANorm= 0.1052959531D+01 E2 = -0.3170343935D+00 EUMP2 = -0.10925938018825D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 539826. 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. Inv2: IOpt= 1 Iter= 1 AM= 2.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.080684257 2 7 0.000000000 0.000000000 0.080684257 ------------------------------------------------------------------- Cartesian Forces: Max 0.080684257 RMS 0.046583077 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 2 N 1 0.080684( 1) ------------------------------------------------------------------------ Internal Forces: Max 0.080684257 RMS 0.080684257 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -15.69735 -15.69399 -1.47213 -0.77703 -0.62984 Alpha occ. eigenvalues -- -0.61078 -0.61078 Alpha virt. eigenvalues -- 0.16920 0.16920 0.58452 0.77490 0.83715 Alpha virt. eigenvalues -- 0.83715 0.83796 1.01428 1.01428 1.06741 Alpha virt. eigenvalues -- 1.48742 1.71845 1.71845 1.85117 1.85117 Alpha virt. eigenvalues -- 2.25760 2.25760 2.73208 2.94145 2.94145 Alpha virt. eigenvalues -- 3.22473 3.67931 3.98780 Condensed to atoms (all electrons): 1 2 1 N 6.347029 0.652971 2 N 0.652971 6.347029 Total atomic charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 39.0767 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -10.2609 YY= -10.2609 ZZ= -11.6964 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -8.3753 YYYY= -8.3753 ZZZZ= -30.8602 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7918 XXZZ= -6.1346 YYZZ= -6.1346 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.357244109182D+01 E-N=-3.024730405408D+02 KE= 1.084272628652D+02 Symmetry AG KE= 5.317822064226D+01 Symmetry B1G KE= 1.838548925434D-31 Symmetry B2G KE= 6.307943751816D-17 Symmetry B3G KE=-1.346159089691D-16 Symmetry AU KE= 5.299888375598D-31 Symmetry B1U KE= 4.878935467441D+01 Symmetry B2U KE= 3.229843774257D+00 Symmetry B3U KE= 3.229843774257D+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: NN NN 1.76720 Eigenvalues --- 1.76720 RFO step: Lambda=-3.67612313D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) NN 2.07870 0.08068 0.00000 0.04556 0.04556 2.12426 Item Value Threshold Converged? Maximum Force 0.080684 0.000450 NO RMS Force 0.080684 0.000300 NO Maximum Displacement 0.045562 0.001800 NO RMS Displacement 0.045562 0.001200 NO Predicted change in Energy=-1.834246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 N 2 2 N 1 1.124110( 1) ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.124110 ---------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.562055 2 7 0.000000 0.000000 -0.562055 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 57.1223439 57.1223439 Isotopes: N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions 56 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.0668515905 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.852D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) 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= 557193. SCF Done: E(RHF) = -108.937148085 A.U. after 7 cycles Convg = 0.9797D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Fully direct method. JobTyp=1 Pass 1: I= 1 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1533578005D-01 E2= -0.4329302558D-01 alpha-beta T2 = 0.8389229736D-01 E2= -0.2377615503D+00 beta-beta T2 = 0.1533578005D-01 E2= -0.4329302558D-01 ANorm= 0.1055729064D+01 E2 = -0.3243476014D+00 EUMP2 = -0.10926149568679D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 539826. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.014291471 2 7 0.000000000 0.000000000 0.014291471 ------------------------------------------------------------------- Cartesian Forces: Max 0.014291471 RMS 0.008251185 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 2 N 1 0.014291( 1) ------------------------------------------------------------------------ Internal Forces: Max 0.014291471 RMS 0.014291471 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= 1.15D+00 RLast= 4.56D-02 DXMaxT set to 3.00D-01 The second derivative matrix: NN NN 1.45720 Eigenvalues --- 1.45720 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.24348. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) NN 2.12426 0.01429 0.01109 0.00000 0.01109 2.13535 Item Value Threshold Converged? Maximum Force 0.014291 0.000450 NO RMS Force 0.014291 0.000300 NO Maximum Displacement 0.011093 0.001800 NO RMS Displacement 0.011093 0.001200 NO Predicted change in Energy=-8.966301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 N 2 2 N 1 1.129981( 1) ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.129981 ---------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.564990 2 7 0.000000 0.000000 -0.564990 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.5303756 56.5303756 Isotopes: N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions 56 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.9470175166 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.972D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) 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= 557193. SCF Done: E(RHF) = -108.935400460 A.U. after 7 cycles Convg = 0.2138D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Fully direct method. JobTyp=1 Pass 1: I= 1 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1555311842D-01 E2= -0.4357225810D-01 alpha-beta T2 = 0.8494317781D-01 E2= -0.2390292446D+00 beta-beta T2 = 0.1555311842D-01 E2= -0.4357225810D-01 ANorm= 0.1056432399D+01 E2 = -0.3261737608D+00 EUMP2 = -0.10926157422061D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 539826. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000017528 2 7 0.000000000 0.000000000 -0.000017528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017528 RMS 0.000010120 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 2 N 1 -0.000018( 1) ------------------------------------------------------------------------ Internal Forces: Max 0.000017528 RMS 0.000017528 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 Trust test= 8.76D-01 RLast= 1.11D-02 DXMaxT set to 3.00D-01 The second derivative matrix: NN NN 1.28987 Eigenvalues --- 1.28987 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.00126. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) NN 2.13535 -0.00002 -0.00001 0.00000 -0.00001 2.13534 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.250270D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! NN 1.13 -DE/DX = 0. ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 N 2 2 N 1 1.129981( 1) ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.129981 ---------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.564990 2 7 0.000000 0.000000 -0.564990 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.5303756 56.5303756 Isotopes: N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions 56 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.9470175166 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -15.70659 -15.70375 -1.45016 -0.78664 -0.62723 Alpha occ. eigenvalues -- -0.59842 -0.59842 Alpha virt. eigenvalues -- 0.15369 0.15369 0.57356 0.78281 0.83746 Alpha virt. eigenvalues -- 0.84505 0.84505 1.00777 1.00777 1.03119 Alpha virt. eigenvalues -- 1.45151 1.72794 1.72794 1.82203 1.82203 Alpha virt. eigenvalues -- 2.23772 2.23772 2.70611 2.90900 2.90900 Alpha virt. eigenvalues -- 3.16077 3.67152 3.96206 Condensed to atoms (all electrons): 1 2 1 N 6.362918 0.637082 2 N 0.637082 6.362918 Total atomic charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 40.0910 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -10.3658 YY= -10.3658 ZZ= -11.7270 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -8.5421 YYYY= -8.5421 ZZZZ= -32.0569 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8474 XXZZ= -6.3545 YYZZ= -6.3545 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.294701751663D+01 E-N=-3.010645451055D+02 KE= 1.082421260268D+02 Symmetry AG KE= 5.304369742059D+01 Symmetry B1G KE= 1.275105155203D-30 Symmetry B2G KE= 3.011646031339D-16 Symmetry B3G KE=-1.502641337733D-16 Symmetry AU KE= 6.589627979995D-31 Symmetry B1U KE= 4.881220221572D+01 Symmetry B2U KE= 3.193113195241D+00 Symmetry B3U KE= 3.193113195241D+00 1\1\GINC-SHIVA\FOpt\RMP2-FU\6-31G(d)\N2\GLASER\09-Apr-1998\1\\# MP2(FU LL)/6-31G* OPT=Z-MATRIX\\dinitrogen\\0,1\N\N,1,NN\\NN=1.12998063\\Vers ion=SGI-G94RevC.3\State=1-SGG\HF=-108.9354005\MP2=-109.2615742\RMSD=2. 138e-09\RMSF=1.012e-05\Dipole=0.,0.,0.\PG=D*H [C*(N1.N1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 1 minutes 6.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94