Entering Gaussian System, Link 0=g94 Input=c3v_min.com Output=c3v_min.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-7970.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 7972. 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/c3v_min %mem=16000000 %rwf=/itchy-tmp/c3v_min %d2e=/itchy-tmp/c3v_min %int=/itchy-tmp/c3v_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; ------------------- methyldiazonium ion ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 CN X 2 1. 1 90. N 2 NN 3 90. 1 180. 0 H 1 CH 2 HCN 3 0. 0 H 1 CH 2 HCN 3 120. 0 H 1 CH 2 HCN 3 -120. 0 Variables: CN 1.45 NN 1.1 CH 1.05 HCN 110. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN 1.45 estimate D2E/DX2 ! ! NN 1.1 estimate D2E/DX2 ! ! CH 1.05 estimate D2E/DX2 ! ! HCN 110. 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 C 2 2 N 1 1.450000( 1) 3 X 2 1.000000( 2) 1 90.000( 7) 4 3 N 2 1.100000( 3) 3 90.000( 8) 1 180.000( 12) 0 5 4 H 1 1.050000( 4) 2 110.000( 9) 3 0.000( 13) 0 6 5 H 1 1.050000( 5) 2 110.000( 10) 3 120.000( 14) 0 7 6 H 1 1.050000( 6) 2 110.000( 11) 3 -120.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.450000 3 -1 1.000000 0.000000 1.450000 4 7 0.000000 0.000000 2.550000 5 1 0.986677 0.000000 -0.359121 6 1 -0.493339 -0.854488 -0.359121 7 1 -0.493339 0.854488 -0.359121 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450000 0.000000 3 X 1.761391 1.000000 0.000000 4 N 2.550000 1.100000 1.486607 0.000000 5 H 1.050000 2.060692 1.809170 3.071892 0.000000 6 H 1.050000 2.060692 2.496623 3.071892 1.708975 7 H 1.050000 2.060692 2.496623 3.071892 1.708975 6 7 6 H 0.000000 7 H 1.708975 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=110. N2-C1-H6=110. H5-C1-H6=108.9373 N2-C1-H7=110. H5-C1-H7=108.9373 H6-C1-H7=108.9373 Stoichiometry CH3N2(1+) Framework group C3V[C3(CNN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.170549 2 7 0.000000 0.000000 0.279451 3 7 0.000000 0.000000 1.379451 4 1 0.000000 0.986677 -1.529671 5 1 0.854488 -0.493339 -1.529671 6 1 -0.854488 -0.493339 -1.529671 ---------------------------------------------------------- Rotational constants (GHZ): 171.6961769 9.6731664 9.6731664 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.724. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 51 basis functions 96 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 66.6270064768 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.223D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (?A) (?A) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (?B) (?B) (?B) (?C) (?C) (A1) (?C) (?C) (A1) (E) (E) 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= 1329122. SCF Done: E(RHF) = -148.208002012 A.U. after 12 cycles Convg = 0.1605D-08 -V/T = 2.0029 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coeffient is 0.10482201D+02 Fully direct method. JobTyp=1 Pass 1: I= 1 to 11. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1919209819D-01 E2= -0.5702542722D-01 alpha-beta T2 = 0.1115039377D+00 E2= -0.3364245020D+00 beta-beta T2 = 0.1919209819D-01 E2= -0.5702542722D-01 ANorm= 0.1072328370D+01 E2 = -0.4504753565D+00 EUMP2 = -0.14865847736877D+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= 1311305. 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= 2.64D-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 6 0.000000000 0.000000000 0.008028407 2 7 0.000000000 0.000000000 -0.076750637 3 7 0.000000000 0.000000000 0.071713068 4 1 0.034634149 0.000000000 -0.000996946 5 1 -0.017317074 -0.029994053 -0.000996946 6 1 -0.017317074 0.029994053 -0.000996946 ------------------------------------------------------------------- Cartesian Forces: Max 0.076750637 RMS 0.028576830 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 -0.005038( 1) X 2 0.000000( 2) 1 0.000000( 7) 3 N 2 0.071713( 3) 3 0.000000( 8) 1 0.000000( 12) 0 4 H 1 0.032886( 4) 2 -0.021645( 9) 3 0.000000( 13) 0 5 H 1 0.032886( 5) 2 -0.021645( 10) 3 0.000000( 14) 0 6 H 1 0.032886( 6) 2 -0.021645( 11) 3 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.071713068 RMS 0.025584172 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) Virtual (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (?D) (?D) (E) (E) (A1) (E) (E) (A1) (?D) (?D) (A1) (A1) (A1) (?C) (?C) (?D) (?D) (A1) (?B) (?C) (?D) (?D) (A1) (?A) (?A) (A1) (?D) (?D) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -16.04518 -16.03425 -11.55523 -1.79755 -1.38496 Alpha occ. eigenvalues -- -1.07715 -0.96811 -0.96811 -0.96221 -0.83794 Alpha occ. eigenvalues -- -0.83794 Alpha virt. eigenvalues -- -0.13918 -0.13918 0.02681 0.04933 0.10148 Alpha virt. eigenvalues -- 0.10148 0.27162 0.43643 0.46440 0.46440 Alpha virt. eigenvalues -- 0.62464 0.62464 0.62714 0.78689 0.78689 Alpha virt. eigenvalues -- 0.82318 0.90084 0.90084 0.97134 1.04163 Alpha virt. eigenvalues -- 1.36374 1.37459 1.37459 1.41384 1.41384 Alpha virt. eigenvalues -- 1.51744 1.89635 1.89635 1.95862 1.95862 Alpha virt. eigenvalues -- 2.11444 2.31761 2.31761 2.59073 2.80643 Alpha virt. eigenvalues -- 2.80643 3.16974 3.58242 3.98645 4.58232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192442 0.062037 -0.020819 0.375748 0.375748 0.375748 2 N 0.062037 6.167512 0.654057 -0.022548 -0.022548 -0.022548 3 N -0.020819 0.654057 6.183575 -0.000559 -0.000559 -0.000559 4 H 0.375748 -0.022548 -0.000559 0.347247 -0.015278 -0.015278 5 H 0.375748 -0.022548 -0.000559 -0.015278 0.347247 -0.015278 6 H 0.375748 -0.022548 -0.000559 -0.015278 -0.015278 0.347247 Total atomic charges: 1 1 C -0.360905 2 N 0.184038 3 N 0.184864 4 H 0.330667 5 H 0.330667 6 H 0.330667 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.631098 2 N 0.184038 3 N 0.184864 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 142.7392 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.8897 Tot= 1.8897 Quadrupole moment (Debye-Ang): XX= -14.7157 YY= -14.7157 ZZ= -8.7199 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.0379 ZZZ= -6.5505 XYY= 0.0000 XXY= -1.0379 XXZ= -1.1906 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1906 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -16.8405 YYYY= -16.8405 ZZZZ= -118.3461 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.7018 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.6135 XXZZ= -21.8207 YYZZ= -21.8207 XXYZ= 1.7018 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.662700647677D+01 E-N=-4.725071307130D+02 KE= 1.477743530567D+02 Symmetry A' KE= 1.421810096041D+02 Symmetry A" KE= 5.593343452541D+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: CN NN CH HCN CN 0.38245 NN 0.00000 1.76720 CH 0.00000 0.00000 1.19630 HCN 0.00000 0.00000 0.00000 0.99074 Eigenvalues --- 0.38245 0.99074 1.19630 1.76720 RFO step: Lambda=-1.51755831D-02. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN 2.74010 -0.00504 0.00000 -0.01267 -0.01267 2.72743 NN 2.07870 0.07171 0.00000 0.04023 0.04023 2.11893 CH 1.98421 0.09866 0.00000 0.08144 0.08144 2.06565 HCN 1.91986 -0.06494 0.00000 -0.06455 -0.06455 1.85531 Item Value Threshold Converged? Maximum Force 0.098659 0.000450 NO RMS Force 0.069135 0.000300 NO Maximum Displacement 0.081437 0.001800 NO RMS Displacement 0.056077 0.001200 NO Predicted change in Energy=-7.492348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.443296( 1) 3 X 2 1.000000( 2) 1 90.000( 7) 4 3 N 2 1.121291( 3) 3 90.000( 8) 1 180.000( 12) 0 5 4 H 1 1.093095( 4) 2 106.301( 9) 3 0.000( 13) 0 6 5 H 1 1.093095( 5) 2 106.301( 10) 3 120.000( 14) 0 7 6 H 1 1.093095( 6) 2 106.301( 11) 3 -120.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.443296 3 -1 1.000000 0.000000 1.443296 4 7 0.000000 0.000000 2.564587 5 1 1.049151 0.000000 -0.306820 6 1 -0.524576 -0.908591 -0.306820 7 1 -0.524576 0.908591 -0.306820 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.443296 0.000000 3 X 1.755877 1.000000 0.000000 4 N 2.564587 1.121291 1.502429 0.000000 5 H 1.093095 2.040495 1.750805 3.057073 0.000000 6 H 1.093095 2.040495 2.492543 3.057073 1.817183 7 H 1.093095 2.040495 2.492543 3.057073 1.817183 6 7 6 H 0.000000 7 H 1.817183 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.3013 N2-C1-H6=106.3013 H5-C1-H6=112.4465 N2-C1-H7=106.3013 H5-C1-H7=112.4465 H6-C1-H7=112.4465 Stoichiometry CH3N2(1+) Framework group C3V[C3(CNN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.179770 2 7 0.000000 0.000000 0.263525 3 7 0.000000 0.000000 1.384817 4 1 0.000000 1.049151 -1.486590 5 1 0.908591 -0.524576 -1.486590 6 1 -0.908591 -0.524576 -1.486590 ---------------------------------------------------------- Rotational constants (GHZ): 151.8570070 9.6412641 9.6412641 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.724. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 51 basis functions 96 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 65.8589872222 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.447D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) Virtual (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (?D) (?D) (E) (E) (A1) (E) (E) (A1) (?D) (?D) (A1) (A1) (A1) (?C) (?C) (?D) (?D) (A1) (?B) (?C) (?D) (?D) (A1) (?A) (?A) (A1) (?D) (?D) (A1) (A1) (A1) (A1) 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= 1329122. SCF Done: E(RHF) = -148.206660350 A.U. after 10 cycles Convg = 0.4594D-08 -V/T = 2.0048 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 Fully direct method. JobTyp=1 Pass 1: I= 1 to 11. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2017050261D-01 E2= -0.5829500670D-01 alpha-beta T2 = 0.1167973806D+00 E2= -0.3426535867D+00 beta-beta T2 = 0.2017050261D-01 E2= -0.5829500670D-01 ANorm= 0.1075703670D+01 E2 = -0.4592436001D+00 EUMP2 = -0.14866590394966D+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= 1311305. 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= 2.83D-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 6 0.000000000 0.000000000 -0.007262350 2 7 0.000000000 0.000000000 -0.007770518 3 7 0.000000000 0.000000000 0.015520724 4 1 -0.000973709 0.000000000 -0.000162619 5 1 0.000486854 0.000843257 -0.000162619 6 1 0.000486854 -0.000843257 -0.000162619 ------------------------------------------------------------------- Cartesian Forces: Max 0.015520724 RMS 0.004453084 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.007750( 1) X 2 0.000000( 2) 1 0.000000( 7) 3 N 2 0.015521( 3) 3 0.000000( 8) 1 0.000000( 12) 0 4 H 1 -0.000889( 4) 2 0.000887( 9) 3 0.000000( 13) 0 5 H 1 -0.000889( 5) 2 0.000887( 10) 3 0.000000( 14) 0 6 H 1 -0.000889( 6) 2 0.000887( 11) 3 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015520724 RMS 0.004514342 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= 9.91D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 The second derivative matrix: CN NN CH HCN CN 0.39045 NN -0.00519 1.71950 CH -0.02768 -0.04202 1.22157 HCN 0.02221 0.03244 -0.02180 1.00942 Eigenvalues --- 0.38874 1.00672 1.22082 1.72466 RFO step: Lambda=-3.02963024D-04. Quartic linear search produced a step of 0.01005. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN 2.72743 0.00775 -0.00013 0.01995 0.01982 2.74726 NN 2.11893 0.01552 0.00040 0.00868 0.00909 2.12802 CH 2.06565 -0.00267 0.00082 -0.00215 -0.00133 2.06432 HCN 1.85531 0.00266 -0.00065 0.00247 0.00183 1.85713 Item Value Threshold Converged? Maximum Force 0.015521 0.000450 NO RMS Force 0.008876 0.000300 NO Maximum Displacement 0.019823 0.001800 NO RMS Displacement 0.010962 0.001200 NO Predicted change in Energy=-1.521682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.453786( 1) 3 X 2 1.000000( 2) 1 90.000( 7) 4 3 N 2 1.126100( 3) 3 90.000( 8) 1 180.000( 12) 0 5 4 H 1 1.092391( 4) 2 106.406( 9) 3 0.000( 13) 0 6 5 H 1 1.092391( 5) 2 106.406( 10) 3 120.000( 14) 0 7 6 H 1 1.092391( 6) 2 106.406( 11) 3 -120.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.453786 3 -1 1.000000 0.000000 1.453786 4 7 0.000000 0.000000 2.579886 5 1 1.047914 0.000000 -0.308535 6 1 -0.523957 -0.907520 -0.308535 7 1 -0.523957 0.907520 -0.308535 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453786 0.000000 3 X 1.764509 1.000000 0.000000 4 N 2.579886 1.126100 1.506022 0.000000 5 H 1.092391 2.050341 1.762972 3.072637 0.000000 6 H 1.092391 2.050341 2.500362 3.072637 1.815041 7 H 1.092391 2.050341 2.500362 3.072637 1.815041 6 7 6 H 0.000000 7 H 1.815041 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.4059 N2-C1-H6=106.4059 H5-C1-H6=112.3548 N2-C1-H7=106.4059 H5-C1-H7=112.3548 H6-C1-H7=112.3548 Stoichiometry CH3N2(1+) Framework group C3V[C3(CNN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.187395 2 7 0.000000 0.000000 0.266390 3 7 0.000000 0.000000 1.392490 4 1 0.000000 1.047914 -1.495930 5 1 0.907520 -0.523957 -1.495930 6 1 -0.907520 -0.523957 -1.495930 ---------------------------------------------------------- Rotational constants (GHZ): 152.2156659 9.5302060 9.5302060 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.724. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 51 basis functions 96 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 65.5598134080 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.511D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?A) (?A) (A1) (E) (E) (E) (E) (A1) (?A) (?A) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (?B) (?B) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (A1) (A1) (A1) 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= 1329122. SCF Done: E(RHF) = -148.205570600 A.U. after 9 cycles Convg = 0.9050D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 Fully direct method. JobTyp=1 Pass 1: I= 1 to 11. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2033823434D-01 E2= -0.5843957349D-01 alpha-beta T2 = 0.1177445718D+00 E2= -0.3436414449D+00 beta-beta T2 = 0.2033823434D-01 E2= -0.5843957349D-01 ANorm= 0.1076299698D+01 E2 = -0.4605205919D+00 EUMP2 = -0.14866609119215D+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= 1311305. 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= 2.66D-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 6 0.000000000 0.000000000 -0.003921533 2 7 0.000000000 0.000000000 -0.001366885 3 7 0.000000000 0.000000000 0.003577683 4 1 -0.000369632 0.000000000 0.000570245 5 1 0.000184816 0.000320111 0.000570245 6 1 0.000184816 -0.000320111 0.000570245 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921533 RMS 0.001321448 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.002211( 1) X 2 0.000000( 2) 1 0.000000( 7) 3 N 2 0.003578( 3) 3 0.000000( 8) 1 0.000000( 12) 0 4 H 1 -0.000516( 4) 2 -0.000914( 9) 3 0.000000( 13) 0 5 H 1 -0.000516( 5) 2 -0.000914( 10) 3 0.000000( 14) 0 6 H 1 -0.000516( 6) 2 -0.000914( 11) 3 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003577683 RMS 0.001182928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.23D+00 RLast= 2.19D-02 DXMaxT set to 3.36D-01 The second derivative matrix: CN NN CH HCN CN 0.30128 NN -0.10372 1.61776 CH 0.00088 -0.04636 1.23596 HCN 0.07956 0.07719 -0.02530 1.01243 Eigenvalues --- 0.28312 1.01253 1.23185 1.63993 RFO step: Lambda=-2.39907069D-05. Quartic linear search produced a step of 0.33083. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN 2.74726 0.00221 0.00656 0.00293 0.00948 2.75674 NN 2.12802 0.00358 0.00301 0.00018 0.00319 2.13121 CH 2.06432 -0.00155 -0.00044 -0.00105 -0.00149 2.06283 HCN 1.85713 -0.00274 0.00060 -0.00473 -0.00413 1.85300 Item Value Threshold Converged? Maximum Force 0.003578 0.000450 NO RMS Force 0.002627 0.000300 NO Maximum Displacement 0.009485 0.001800 NO RMS Displacement 0.005463 0.001200 NO Predicted change in Energy=-2.456391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.458805( 1) 3 X 2 1.000000( 2) 1 90.000( 7) 4 3 N 2 1.127788( 3) 3 90.000( 8) 1 180.000( 12) 0 5 4 H 1 1.091603( 4) 2 106.169( 9) 3 0.000( 13) 0 6 5 H 1 1.091603( 5) 2 106.169( 10) 3 120.000( 14) 0 7 6 H 1 1.091603( 6) 2 106.169( 11) 3 -120.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.458805 3 -1 1.000000 0.000000 1.458805 4 7 0.000000 0.000000 2.586592 5 1 1.048422 0.000000 -0.303986 6 1 -0.524211 -0.907960 -0.303986 7 1 -0.524211 0.907960 -0.303986 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458805 0.000000 3 X 1.768647 1.000000 0.000000 4 N 2.586592 1.127788 1.507284 0.000000 5 H 1.091603 2.051004 1.763455 3.074838 0.000000 6 H 1.091603 2.051004 2.501008 3.074838 1.815921 7 H 1.091603 2.051004 2.501008 3.074838 1.815921 6 7 6 H 0.000000 7 H 1.815921 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.1693 N2-C1-H6=106.1693 H5-C1-H6=112.5616 N2-C1-H7=106.1693 H5-C1-H7=112.5616 H6-C1-H7=112.5616 Stoichiometry CH3N2(1+) Framework group C3V[C3(CNN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.191557 2 7 0.000000 0.000000 0.267247 3 7 0.000000 0.000000 1.395035 4 1 0.000000 1.048422 -1.495543 5 1 0.907960 -0.524211 -1.495543 6 1 -0.907960 -0.524211 -1.495543 ---------------------------------------------------------- Rotational constants (GHZ): 152.0682074 9.4903164 9.4903164 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.724. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 51 basis functions 96 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 65.4519507062 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.534D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) Virtual (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (?A) (?A) (A1) (E) (E) (E) (E) (A1) (?A) (?A) (A1) (A1) (A1) (?C) (?C) (?C) (?C) (A1) (?B) (?C) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (A1) (A1) (A1) 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= 1329122. SCF Done: E(RHF) = -148.205217646 A.U. after 9 cycles Convg = 0.6209D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 Fully direct method. JobTyp=1 Pass 1: I= 1 to 11. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2039261098D-01 E2= -0.5847715723D-01 alpha-beta T2 = 0.1180550219D+00 E2= -0.3439456588D+00 beta-beta T2 = 0.2039261098D-01 E2= -0.5847715723D-01 ANorm= 0.1076494424D+01 E2 = -0.4608999733D+00 EUMP2 = -0.14866611761926D+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= 1311305. 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= 3.07D-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 6 0.000000000 0.000000000 -0.000957115 2 7 0.000000000 0.000000000 0.001147065 3 7 0.000000000 0.000000000 -0.000520279 4 1 -0.000039251 0.000000000 0.000110109 5 1 0.000019625 0.000033992 0.000110109 6 1 0.000019625 -0.000033992 0.000110109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147065 RMS 0.000375907 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000627( 1) X 2 0.000000( 2) 1 0.000000( 7) 3 N 2 -0.000520( 3) 3 0.000000( 8) 1 0.000000( 12) 0 4 H 1 -0.000068( 4) 2 -0.000196( 9) 3 0.000000( 13) 0 5 H 1 -0.000068( 5) 2 -0.000196( 10) 3 0.000000( 14) 0 6 H 1 -0.000068( 6) 2 -0.000196( 11) 3 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000626786 RMS 0.000229834 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 1 2 3 4 Trust test= 1.08D+00 RLast= 1.09D-02 DXMaxT set to 3.36D-01 The second derivative matrix: CN NN CH HCN CN 0.26673 NN -0.10296 1.61346 CH 0.03671 -0.03730 1.24253 HCN 0.14044 0.09682 -0.04418 0.98711 Eigenvalues --- 0.22834 1.00030 1.24303 1.63817 RFO step: Lambda=-1.34612131D-06. Quartic linear search produced a step of 0.18259. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN 2.75674 0.00063 0.00173 0.00119 0.00293 2.75967 NN 2.13121 -0.00052 0.00058 -0.00069 -0.00011 2.13110 CH 2.06283 -0.00021 -0.00027 -0.00004 -0.00031 2.06252 HCN 1.85300 -0.00059 -0.00075 -0.00030 -0.00106 1.85195 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.002927 0.001800 NO RMS Displacement 0.001564 0.001200 NO Predicted change in Energy=-1.322980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.460353( 1) 3 X 2 1.000000( 2) 1 90.000( 7) 4 3 N 2 1.127730( 3) 3 90.000( 8) 1 180.000( 12) 0 5 4 H 1 1.091440( 4) 2 106.109( 9) 3 0.000( 13) 0 6 5 H 1 1.091440( 5) 2 106.109( 10) 3 120.000( 14) 0 7 6 H 1 1.091440( 6) 2 106.109( 11) 3 -120.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.460353 3 -1 1.000000 0.000000 1.460353 4 7 0.000000 0.000000 2.588084 5 1 1.048587 0.000000 -0.302832 6 1 -0.524293 -0.908103 -0.302832 7 1 -0.524293 0.908103 -0.302832 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460353 0.000000 3 X 1.769924 1.000000 0.000000 4 N 2.588084 1.127730 1.507241 0.000000 5 H 1.091440 2.051428 1.763854 3.075211 0.000000 6 H 1.091440 2.051428 2.501388 3.075211 1.816205 7 H 1.091440 2.051428 2.501388 3.075211 1.816205 6 7 6 H 0.000000 7 H 1.816205 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.1087 N2-C1-H6=106.1087 H5-C1-H6=112.6141 N2-C1-H7=106.1087 H5-C1-H7=112.6141 H6-C1-H7=112.6141 Stoichiometry CH3N2(1+) Framework group C3V[C3(CNN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.192633 2 7 0.000000 0.000000 0.267720 3 7 0.000000 0.000000 1.395450 4 1 0.000000 1.048587 -1.495465 5 1 0.908103 -0.524293 -1.495465 6 1 -0.908103 -0.524293 -1.495465 ---------------------------------------------------------- Rotational constants (GHZ): 152.0205283 9.4813397 9.4813397 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.724. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 51 basis functions 96 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 65.4316221788 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.534D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?A) (?A) (A1) (E) (E) (E) (E) (A1) (?A) (?A) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (?B) (?B) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (A1) (A1) (A1) 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= 1329122. SCF Done: E(RHF) = -148.205290488 A.U. after 8 cycles Convg = 0.4559D-08 -V/T = 2.0052 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 Fully direct method. JobTyp=1 Pass 1: I= 1 to 11. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2038655660D-01 E2= -0.5845935935D-01 alpha-beta T2 = 0.1180427995D+00 E2= -0.3439099592D+00 beta-beta T2 = 0.2038655660D-01 E2= -0.5845935935D-01 ANorm= 0.1076483122D+01 E2 = -0.4608286779D+00 EUMP2 = -0.14866611916615D+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= 1311305. 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= 2.67D-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 6 0.000000000 0.000000000 -0.000168706 2 7 0.000000000 0.000000000 0.000537423 3 7 0.000000000 0.000000000 -0.000415384 4 1 0.000016461 0.000000000 0.000015556 5 1 -0.000008231 -0.000014256 0.000015556 6 1 -0.000008231 0.000014256 0.000015556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537423 RMS 0.000165222 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000122( 1) X 2 0.000000( 2) 1 0.000000( 7) 3 N 2 -0.000415( 3) 3 0.000000( 8) 1 0.000000( 12) 0 4 H 1 0.000011( 4) 2 -0.000040( 9) 3 0.000000( 13) 0 5 H 1 0.000011( 5) 2 -0.000040( 10) 3 0.000000( 14) 0 6 H 1 0.000011( 6) 2 -0.000040( 11) 3 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000415384 RMS 0.000113341 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 1 2 3 4 5 Trust test= 1.17D+00 RLast= 3.13D-03 DXMaxT set to 3.36D-01 The second derivative matrix: CN NN CH HCN CN 0.23557 NN -0.02135 1.61478 CH 0.03848 -0.04881 1.24118 HCN 0.17962 0.06996 -0.05087 0.97374 Eigenvalues --- 0.19106 1.00321 1.24109 1.62990 RFO step: Lambda=-1.00897183D-07. Quartic linear search produced a step of 0.25265. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN 2.75967 0.00012 0.00074 -0.00008 0.00066 2.76032 NN 2.13110 -0.00042 -0.00003 -0.00024 -0.00027 2.13083 CH 2.06252 0.00003 -0.00008 0.00007 -0.00001 2.06252 HCN 1.85195 -0.00012 -0.00027 0.00003 -0.00023 1.85171 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000225 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-1.160408D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN 1.4604 -DE/DX = 0.0001 ! ! NN 1.1277 -DE/DX = -0.0004 ! ! CH 1.0914 -DE/DX = 0. ! ! HCN 106.1087 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.460353( 1) 3 X 2 1.000000( 2) 1 90.000( 7) 4 3 N 2 1.127730( 3) 3 90.000( 8) 1 180.000( 12) 0 5 4 H 1 1.091440( 4) 2 106.109( 9) 3 0.000( 13) 0 6 5 H 1 1.091440( 5) 2 106.109( 10) 3 120.000( 14) 0 7 6 H 1 1.091440( 6) 2 106.109( 11) 3 -120.000( 15) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.460353 3 -1 1.000000 0.000000 1.460353 4 7 0.000000 0.000000 2.588084 5 1 1.048587 0.000000 -0.302832 6 1 -0.524293 -0.908103 -0.302832 7 1 -0.524293 0.908103 -0.302832 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460353 0.000000 3 X 1.769924 1.000000 0.000000 4 N 2.588084 1.127730 1.507241 0.000000 5 H 1.091440 2.051428 1.763854 3.075211 0.000000 6 H 1.091440 2.051428 2.501388 3.075211 1.816205 7 H 1.091440 2.051428 2.501388 3.075211 1.816205 6 7 6 H 0.000000 7 H 1.816205 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.1087 N2-C1-H6=106.1087 H5-C1-H6=112.6141 N2-C1-H7=106.1087 H5-C1-H7=112.6141 H6-C1-H7=112.6141 Stoichiometry CH3N2(1+) Framework group C3V[C3(CNN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.192633 2 7 0.000000 0.000000 0.267720 3 7 0.000000 0.000000 1.395450 4 1 0.000000 1.048587 -1.495465 5 1 0.908103 -0.524293 -1.495465 6 1 -0.908103 -0.524293 -1.495465 ---------------------------------------------------------- Rotational constants (GHZ): 152.0205283 9.4813397 9.4813397 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.724. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 51 basis functions 96 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 65.4316221788 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?A) (?A) (A1) (E) (E) (E) (E) (A1) (?A) (?A) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (?B) (?B) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -16.04390 -16.03766 -11.56883 -1.77129 -1.37651 Alpha occ. eigenvalues -- -1.05776 -0.95465 -0.95465 -0.95216 -0.82695 Alpha occ. eigenvalues -- -0.82695 Alpha virt. eigenvalues -- -0.14755 -0.14755 0.01929 0.03671 0.08620 Alpha virt. eigenvalues -- 0.08620 0.27377 0.44128 0.48277 0.48277 Alpha virt. eigenvalues -- 0.61905 0.62640 0.62640 0.77611 0.77611 Alpha virt. eigenvalues -- 0.79918 0.88106 0.88106 0.90088 1.01368 Alpha virt. eigenvalues -- 1.35832 1.36471 1.36471 1.41983 1.41983 Alpha virt. eigenvalues -- 1.49753 1.90037 1.90037 1.94344 1.94344 Alpha virt. eigenvalues -- 2.10811 2.26707 2.26707 2.56896 2.75780 Alpha virt. eigenvalues -- 2.75780 3.14083 3.55628 3.93898 4.54126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232665 0.023260 -0.018444 0.372237 0.372237 0.372237 2 N 0.023260 6.271622 0.633769 -0.026624 -0.026624 -0.026624 3 N -0.018444 0.633769 6.180598 -0.000781 -0.000781 -0.000781 4 H 0.372237 -0.026624 -0.000781 0.349399 -0.013207 -0.013207 5 H 0.372237 -0.026624 -0.000781 -0.013207 0.349399 -0.013207 6 H 0.372237 -0.026624 -0.000781 -0.013207 -0.013207 0.349399 Total atomic charges: 1 1 C -0.354192 2 N 0.151221 3 N 0.206421 4 H 0.332184 5 H 0.332184 6 H 0.332184 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.642358 2 N 0.151221 3 N 0.206421 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 145.2023 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.9245 Tot= 1.9245 Quadrupole moment (Debye-Ang): XX= -14.6674 YY= -14.6674 ZZ= -9.0241 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.3181 ZZZ= -5.2347 XYY= 0.0000 XXY= -1.3181 XXZ= -1.4471 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4471 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -17.3747 YYYY= -17.3747 ZZZZ= -123.1987 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.0703 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.7916 XXZZ= -22.2475 YYZZ= -22.2475 XXYZ= 2.0703 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.543162217884D+01 E-N=-4.699677720593D+02 KE= 1.474365622301D+02 Symmetry A' KE= 1.419456353970D+02 Symmetry A" KE= 5.490926833129D+00 1\1\GINC-SHIVA\FOpt\RMP2-FU\6-31G(d)\C1H3N2(1+)\GLASER\09-Apr-1998\1\\ # MP2(FULL)/6-31G* OPT=Z-MATRIX\\methyldiazonium ion\\1,1\C\N,1,CN\X,2 ,1.,1,90.\N,2,NN,3,90.,1,180.,0\H,1,CH,2,HCN,3,0.,0\H,1,CH,2,HCN,3,120 .,0\H,1,CH,2,HCN,3,-120.,0\\CN=1.46035322\NN=1.12773035\CH=1.09143985\ HCN=106.1087128\\Version=SGI-G94RevC.3\HF=-148.2052905\MP2=-148.666119 2\RMSD=4.559e-09\RMSF=1.652e-04\Dipole=0.,0.,-0.8321869\PG=C03V [C3(C1 N1N1),3SGV(H1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 3 minutes 37.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94