Entering Gaussian System, Link 0=g94 Input=c3v_28.com Output=c3v_28.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-13313.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 13315. 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 5-Jan-1998 *************************************** %chk=/itchy-tmp/c3v_28 %mem=16000000 %rwf=/itchy-tmp/c3v_28 %d2e=/itchy-tmp/c3v_28 %int=/itchy-tmp/c3v_28 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; ---------------------------------------------- SN2(N2,[MeN2]+), MP2(full)/6-31G*, CN2=2.8 Ang ---------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 CN1 X 2 1. 1 90. N 2 NN1 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 X 1 1. 2 90. 3 0. 0 N 1 CN2 8 90. 2 180. 0 X 9 1. 1 90. 8 0. 0 N 9 NN2 10 90. 1 180. 0 Variables: CN1 1.45 NN1 1.1 CH 1.05 HCN 110. NN2 1.1 Constants: CN2 2.8 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN1 1.45 estimate D2E/DX2 ! ! NN1 1.1 estimate D2E/DX2 ! ! CH 1.05 estimate D2E/DX2 ! ! HCN 110. estimate D2E/DX2 ! ! NN2 1.1 estimate D2E/DX2 ! ! CN2 2.8 Frozen ! ------------------------------------------------------------------------ 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( 11) 4 3 N 2 1.100000( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.050000( 4) 2 110.000( 13) 3 0.000( 21) 0 6 5 H 1 1.050000( 5) 2 110.000( 14) 3 120.000( 22) 0 7 6 H 1 1.050000( 6) 2 110.000( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 2.800000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.100000( 10) 10 90.000( 19) 1 180.000( 27) 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 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.800000 10 -1 1.000000 0.000000 -2.800000 11 7 0.000000 0.000000 -3.900000 ---------------------------------------------------------- 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 8 X 1.000000 1.761391 1.450000 2.739069 0.359368 9 N 2.800000 4.250000 4.366062 5.350000 2.632759 10 X 2.973214 4.366062 4.250000 5.442656 2.440915 11 N 3.900000 5.350000 5.442656 6.450000 3.675780 6 7 8 9 10 6 H 0.000000 7 H 1.708975 0.000000 8 X 1.757606 1.757606 0.000000 9 N 2.632759 2.632759 2.973214 0.000000 10 X 2.986319 2.986319 2.800000 1.000000 0.000000 11 N 3.675780 3.675780 4.026164 1.100000 1.486607 11 11 N 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 N2-C1-X8= 90. H5-C1-X8= 20. H6-C1-X8=118.0243 H7-C1-X8=118.0243 N2-C1-N9=180. H5-C1-N9= 70. H6-C1-N9= 70. H7-C1-N9= 70. X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 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 -0.539929 2 7 0.000000 0.000000 -1.989929 3 7 0.000000 0.000000 -3.089929 4 1 0.000000 0.986677 -0.180808 5 1 -0.854488 -0.493339 -0.180808 6 1 0.854488 -0.493339 -0.180808 7 7 0.000000 0.000000 2.260071 8 7 0.000000 0.000000 3.360071 ---------------------------------------------------------- Rotational constants (GHZ): 171.6961769 1.1924004 1.1924004 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 130.8946570448 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.070D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (?A) (?A) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (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) (A1) (?B) (?C) (?C) (A1) (?C) (?C) (A1) (?B) (?B) (?C) (?B) (A1) (?C) (?C) (A1) (A1) (?C) (?C) (?C) (?C) (A1) (?C) (?D) (?D) (A1) (?C) (?D) (?D) 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= 5974278. SCF Done: E(RHF) = -257.152667503 A.U. after 12 cycles Convg = 0.5399D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3398288749D-01 E2= -0.9989924258D-01 alpha-beta T2 = 0.1921340057D+00 E2= -0.5711732431D+00 beta-beta T2 = 0.3398288749D-01 E2= -0.9989924258D-01 ANorm= 0.1122541661D+01 E2 = -0.7709717282D+00 EUMP2 = -0.25792363923140D+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= 5947811. 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 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 0.007725261 2 7 0.000000000 0.000000000 -0.073773293 3 7 0.000000000 0.000000000 0.071527445 4 1 0.033571274 0.000000000 -0.000716340 5 1 -0.016785637 -0.029073576 -0.000716340 6 1 -0.016785637 0.029073576 -0.000716340 7 7 0.000000000 0.000000000 0.076257678 8 7 0.000000000 0.000000000 -0.079588069 ------------------------------------------------------------------- Cartesian Forces: Max 0.079588069 RMS 0.033009139 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 -0.002246( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.071527( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.031792( 4) 2 -0.021447( 13) 3 0.000000( 21) 0 5 H 1 0.031792( 5) 2 -0.021447( 14) 3 0.000000( 22) 0 6 H 1 0.031792( 6) 2 -0.021447( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.003330( 8) 8 0.000000( 17) 2 0.000000( 25) 0 X 9 0.000000( 9) 1 0.000000( 18) 8 0.000000( 26) 0 8 N 9 0.079588( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.079588069 RMS 0.024250734 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (?C) (?C) (A1) (A1) (A1) (A1) (?A) (?A) (?C) (?C) (A1) (A1) (E) (E) (E) (E) (?B) (?A) (?C) (?C) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (?B) (?A) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -16.03726 -16.02630 -15.84157 -15.83239 -11.54430 Alpha occ. eigenvalues -- -1.79052 -1.61143 -1.37626 -1.06997 -0.96029 Alpha occ. eigenvalues -- -0.96029 -0.95729 -0.91783 -0.82879 -0.82879 Alpha occ. eigenvalues -- -0.77207 -0.74971 -0.74971 Alpha virt. eigenvalues -- -0.13254 -0.13254 0.02382 0.02382 0.04254 Alpha virt. eigenvalues -- 0.07222 0.11747 0.11747 0.30640 0.44153 Alpha virt. eigenvalues -- 0.47204 0.47204 0.51325 0.62262 0.62804 Alpha virt. eigenvalues -- 0.62804 0.66047 0.70538 0.70538 0.76063 Alpha virt. eigenvalues -- 0.79188 0.79188 0.86376 0.86376 0.91716 Alpha virt. eigenvalues -- 0.95806 0.95806 0.97104 1.04812 1.21638 Alpha virt. eigenvalues -- 1.37552 1.38415 1.38415 1.42171 1.42171 Alpha virt. eigenvalues -- 1.50679 1.56865 1.57971 1.57971 1.71057 Alpha virt. eigenvalues -- 1.71057 1.90431 1.90431 1.96662 1.96662 Alpha virt. eigenvalues -- 2.11829 2.11829 2.16853 2.33212 2.33212 Alpha virt. eigenvalues -- 2.60729 2.63362 2.79783 2.79783 2.81809 Alpha virt. eigenvalues -- 2.81809 3.15216 3.21767 3.57310 3.60505 Alpha virt. eigenvalues -- 3.86644 4.01973 4.60209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207975 0.028088 -0.024294 0.376335 0.376335 0.376335 2 N 0.028088 6.190924 0.668343 -0.022040 -0.022040 -0.022040 3 N -0.024294 0.668343 6.196783 -0.000476 -0.000476 -0.000476 4 H 0.376335 -0.022040 -0.000476 0.348693 -0.015203 -0.015203 5 H 0.376335 -0.022040 -0.000476 -0.015203 0.348693 -0.015203 6 H 0.376335 -0.022040 -0.000476 -0.015203 -0.015203 0.348693 7 N -0.007159 0.000639 0.000002 0.001231 0.001231 0.001231 8 N -0.000320 -0.000006 0.000000 -0.000069 -0.000069 -0.000069 7 8 1 C -0.007159 -0.000320 2 N 0.000639 -0.000006 3 N 0.000002 0.000000 4 H 0.001231 -0.000069 5 H 0.001231 -0.000069 6 H 0.001231 -0.000069 7 N 6.384621 0.669034 8 N 0.669034 6.266299 Total atomic charges: 1 1 C -0.333296 2 N 0.178131 3 N 0.160595 4 H 0.326732 5 H 0.326732 6 H 0.326732 7 N -0.050829 8 N 0.065202 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.646900 2 N 0.178131 3 N 0.160595 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.050829 8 N 0.065202 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 808.8508 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -5.4503 Tot= 5.4503 Quadrupole moment (Debye-Ang): XX= -24.9819 YY= -24.9819 ZZ= -9.5731 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.0317 ZZZ= -37.4613 XYY= 0.0000 XXY= -1.0317 XXZ= -2.0539 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0539 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.2466 YYYY= -25.2466 ZZZZ= -837.6059 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0719 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4155 XXZZ= -154.6157 YYZZ= -154.6157 XXYZ= 0.0719 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.308946570448D+02 E-N=-8.546047999302D+02 KE= 2.562197190487D+02 Symmetry A' KE= 2.473911530117D+02 Symmetry A" KE= 8.828566036938D+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: CN1 NN1 CH HCN NN2 CN1 0.38245 NN1 0.00000 1.76720 CH 0.00000 0.00000 1.19630 HCN 0.00000 0.00000 0.00000 1.47075 NN2 0.00000 0.00000 0.00000 0.00000 1.76720 CN2 0.00000 0.00000 0.00000 0.00000 0.00000 CN2 CN2 0.02330 Eigenvalues --- 0.38245 1.19630 1.47075 1.76720 1.76720 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.67135224D-02. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.74010 -0.00225 0.00000 -0.00563 -0.00563 2.73448 NN1 2.07870 0.07153 0.00000 0.04010 0.04010 2.11879 CH 1.98421 0.09538 0.00000 0.07863 0.07863 2.06284 HCN 1.91986 -0.06434 0.00000 -0.04326 -0.04326 1.87661 NN2 2.07870 0.07959 0.00000 0.04461 0.04461 2.12331 CN2 5.29123 0.00333 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.095375 0.000450 NO RMS Force 0.070273 0.000300 NO Maximum Displacement 0.078626 0.001800 NO RMS Displacement 0.044127 0.001200 NO Predicted change in Energy=-8.259129D-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 1.447023( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.121218( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.091607( 4) 2 107.522( 13) 3 0.000( 21) 0 6 5 H 1 1.091607( 5) 2 107.522( 14) 3 120.000( 22) 0 7 6 H 1 1.091607( 6) 2 107.522( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 2.800000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.123609( 10) 10 90.000( 19) 1 180.000( 27) 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 1.447023 3 -1 1.000000 0.000000 1.447023 4 7 0.000000 0.000000 2.568240 5 1 1.040961 0.000000 -0.328645 6 1 -0.520480 -0.901498 -0.328645 7 1 -0.520480 0.901498 -0.328645 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.800000 10 -1 1.000000 0.000000 -2.800000 11 7 0.000000 0.000000 -3.923609 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.447023 0.000000 3 X 1.758941 1.000000 0.000000 4 N 2.568240 1.121218 1.502375 0.000000 5 H 1.091607 2.058299 1.776140 3.078238 0.000000 6 H 1.091607 2.058299 2.505505 3.078238 1.802997 7 H 1.091607 2.058299 2.505505 3.078238 1.802997 8 X 1.000000 1.758941 1.447023 2.756059 0.331188 9 N 2.800000 4.247023 4.363164 5.368240 2.681640 10 X 2.973214 4.363164 4.247023 5.460587 2.471694 11 N 3.923609 5.370632 5.462937 6.491849 3.742641 6 7 8 9 10 6 H 0.000000 7 H 1.802997 0.000000 8 X 1.797934 1.797934 0.000000 9 N 2.681640 2.681640 2.973214 0.000000 10 X 3.038446 3.038446 2.800000 1.000000 0.000000 11 N 3.742641 3.742641 4.049038 1.123609 1.504160 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=107.5216 N2-C1-H6=107.5216 H5-C1-H6=111.3485 N2-C1-H7=107.5216 H5-C1-H7=111.3485 H6-C1-H7=111.3485 N2-C1-X8= 90. H5-C1-X8= 17.5216 H6-C1-X8=118.4767 H7-C1-X8=118.4767 N2-C1-N9=180. H5-C1-N9= 72.4784 H6-C1-N9= 72.4784 H7-C1-N9= 72.4784 X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 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 -0.539037 2 7 0.000000 0.000000 -1.986059 3 7 0.000000 0.000000 -3.107277 4 1 0.000000 1.040961 -0.210391 5 1 -0.901498 -0.520480 -0.210391 6 1 0.901498 -0.520480 -0.210391 7 7 0.000000 0.000000 2.260963 8 7 0.000000 0.000000 3.384572 ---------------------------------------------------------- Rotational constants (GHZ): 154.2560963 1.1816694 1.1816694 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 129.3055484278 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.269D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (?D) (?D) (A1) (A1) (A1) (A1) (?C) (?C) (?C) (?D) (A1) (A1) (E) (E) (E) (E) (?B) (?C) (?D) (?D) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (?D) (?A) (A1) (A1) (A1) (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= 5974278. SCF Done: E(RHF) = -257.145973937 A.U. after 11 cycles Convg = 0.1613D-08 -V/T = 2.0053 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3578820116D-01 E2= -0.1022113827D+00 alpha-beta T2 = 0.2014930799D+00 E2= -0.5823074461D+00 beta-beta T2 = 0.3578820116D-01 E2= -0.1022113827D+00 ANorm= 0.1128303808D+01 E2 = -0.7867302115D+00 EUMP2 = -0.25793270414818D+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= 5947811. 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 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 -0.011575442 2 7 0.000000000 0.000000000 -0.010382012 3 7 0.000000000 0.000000000 0.015415838 4 1 0.000151968 0.000000000 0.003269242 5 1 -0.000075984 -0.000131608 0.003269242 6 1 -0.000075984 0.000131608 0.003269242 7 7 0.000000000 0.000000000 0.011408043 8 7 0.000000000 0.000000000 -0.014674152 ------------------------------------------------------------------- Cartesian Forces: Max 0.015415838 RMS 0.005975758 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.005034( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.015416( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000839( 4) 2 -0.006525( 13) 3 0.000000( 21) 0 5 H 1 -0.000839( 5) 2 -0.006525( 14) 3 0.000000( 22) 0 6 H 1 -0.000839( 6) 2 -0.006525( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.003266( 8) 8 0.000000( 17) 2 0.000000( 25) 0 X 9 0.000000( 9) 1 0.000000( 18) 8 0.000000( 26) 0 8 N 9 0.014674( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015415838 RMS 0.004787491 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= 1.10D+00 RLast= 1.08D-01 DXMaxT set to 3.24D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.38492 NN1 -0.00525 1.71659 CH -0.01818 -0.04304 1.22209 HCN 0.00495 0.05965 0.05635 1.40094 NN2 -0.00644 -0.05206 -0.03955 0.06178 1.71401 CN2 -0.00002 0.00011 0.00022 -0.00012 0.00012 CN2 CN2 0.02330 Eigenvalues --- 0.38441 1.19217 1.40222 1.69235 1.76739 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.65237545D-04. Quartic linear search produced a step of 0.14323. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.73448 0.00503 -0.00081 0.01521 0.01441 2.74888 NN1 2.11879 0.01542 0.00574 0.00499 0.01073 2.12952 CH 2.06284 -0.00252 0.01126 -0.01128 -0.00001 2.06283 HCN 1.87661 -0.01958 -0.00620 -0.00999 -0.01618 1.86042 NN2 2.12331 0.01467 0.00639 0.00396 0.01035 2.13366 CN2 5.29123 0.00327 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.019576 0.000450 NO RMS Force 0.013175 0.000300 NO Maximum Displacement 0.016183 0.001800 NO RMS Displacement 0.010736 0.001200 NO Predicted change in Energy=-3.845336D-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 1.454646( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.126896( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.091600( 4) 2 106.594( 13) 3 0.000( 21) 0 6 5 H 1 1.091600( 5) 2 106.594( 14) 3 120.000( 22) 0 7 6 H 1 1.091600( 6) 2 106.594( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 2.800000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.129083( 10) 10 90.000( 19) 1 180.000( 27) 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 1.454646 3 -1 1.000000 0.000000 1.454646 4 7 0.000000 0.000000 2.581541 5 1 1.046135 0.000000 -0.311756 6 1 -0.523068 -0.905980 -0.311756 7 1 -0.523068 0.905980 -0.311756 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.800000 10 -1 1.000000 0.000000 -2.800000 11 7 0.000000 0.000000 -3.929083 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454646 0.000000 3 X 1.765218 1.000000 0.000000 4 N 2.581541 1.126896 1.506617 0.000000 5 H 1.091600 2.052942 1.767004 3.076616 0.000000 6 H 1.091600 2.052942 2.502141 3.076616 1.811960 7 H 1.091600 2.052942 2.502141 3.076616 1.811960 8 X 1.000000 1.765218 1.454646 2.768457 0.315151 9 N 2.800000 4.254646 4.370585 5.381541 2.699215 10 X 2.973214 4.370585 4.254646 5.473663 2.488672 11 N 3.929083 5.383729 5.475814 6.510625 3.765562 6 7 8 9 10 6 H 0.000000 7 H 1.811960 0.000000 8 X 1.799368 1.799368 0.000000 9 N 2.699215 2.699215 2.973214 0.000000 10 X 3.054815 3.054815 2.800000 1.000000 0.000000 11 N 3.765562 3.765562 4.054343 1.129083 1.508254 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.5944 N2-C1-H6=106.5944 H5-C1-H6=112.1884 N2-C1-H7=106.5944 H5-C1-H7=112.1884 H6-C1-H7=112.1884 N2-C1-X8= 90. H5-C1-X8= 16.5944 H6-C1-X8=118.6315 H7-C1-X8=118.6315 N2-C1-N9=180. H5-C1-N9= 73.4056 H6-C1-N9= 73.4056 H7-C1-N9= 73.4056 X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 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 -0.534744 2 7 0.000000 0.000000 -1.989390 3 7 0.000000 0.000000 -3.116286 4 1 0.000000 1.046135 -0.222989 5 1 -0.905980 -0.523068 -0.222989 6 1 0.905980 -0.523068 -0.222989 7 7 0.000000 0.000000 2.265256 8 7 0.000000 0.000000 3.394339 ---------------------------------------------------------- Rotational constants (GHZ): 152.7337693 1.1757683 1.1757683 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 128.8646569079 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.326D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?D) (?D) (A1) (A1) (A1) (?C) (?C) (?C) (?C) (A1) (A1) (E) (E) (E) (E) (?B) (?C) (?D) (?D) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (?A) (?A) (A1) (A1) (A1) (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= 5974278. SCF Done: E(RHF) = -257.143127013 A.U. after 10 cycles Convg = 0.5743D-08 -V/T = 2.0056 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3619791982D-01 E2= -0.1026844181D+00 alpha-beta T2 = 0.2035554326D+00 E2= -0.5846634587D+00 beta-beta T2 = 0.3619791982D-01 E2= -0.1026844181D+00 ANorm= 0.1129580131D+01 E2 = -0.7900322949D+00 EUMP2 = -0.25793315930839D+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= 5947811. 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 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 -0.005418172 2 7 0.000000000 0.000000000 0.002689733 3 7 0.000000000 0.000000000 0.001550581 4 1 -0.000655722 0.000000000 0.001402288 5 1 0.000327861 0.000567872 0.001402288 6 1 0.000327861 -0.000567872 0.001402288 7 7 0.000000000 0.000000000 -0.001756198 8 7 0.000000000 0.000000000 -0.001272808 ------------------------------------------------------------------- Cartesian Forces: Max 0.005418172 RMS 0.001456150 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.004240( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.001551( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.001029( 4) 2 -0.002386( 13) 3 0.000000( 21) 0 5 H 1 -0.001029( 5) 2 -0.002386( 14) 3 0.000000( 22) 0 6 H 1 -0.001029( 6) 2 -0.002386( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.003029( 8) 8 0.000000( 17) 2 0.000000( 25) 0 X 9 0.000000( 9) 1 0.000000( 18) 8 0.000000( 26) 0 8 N 9 0.001273( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004240313 RMS 0.001380187 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= 1.18D+00 RLast= 2.63D-02 DXMaxT set to 3.24D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.30005 NN1 -0.06664 1.66696 CH -0.00136 -0.02045 1.27442 HCN 0.14042 0.17114 0.03811 1.18199 NN2 -0.06447 -0.09831 -0.01383 0.16805 1.67126 CN2 0.00229 0.00221 0.00089 -0.00313 0.00220 CN2 CN2 0.02330 Eigenvalues --- 0.26496 1.09182 1.28482 1.68561 1.76748 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.57342614D-05. Quartic linear search produced a step of 0.42451. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.74888 0.00424 0.00612 0.01382 0.01993 2.76881 NN1 2.12952 0.00155 0.00455 -0.00186 0.00269 2.13222 CH 2.06283 -0.00309 -0.00001 -0.00257 -0.00257 2.06025 HCN 1.86042 -0.00716 -0.00687 -0.00272 -0.00959 1.85084 NN2 2.13366 0.00127 0.00439 -0.00192 0.00247 2.13613 CN2 5.29123 0.00303 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.007158 0.000450 NO RMS Force 0.004069 0.000300 NO Maximum Displacement 0.019930 0.001800 NO RMS Displacement 0.009212 0.001200 NO Predicted change in Energy=-8.788417D-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 1.465192( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.128320( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.090239( 4) 2 106.045( 13) 3 0.000( 21) 0 6 5 H 1 1.090239( 5) 2 106.045( 14) 3 120.000( 22) 0 7 6 H 1 1.090239( 6) 2 106.045( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 2.800000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.130392( 10) 10 90.000( 19) 1 180.000( 27) 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 1.465192 3 -1 1.000000 0.000000 1.465192 4 7 0.000000 0.000000 2.593512 5 1 1.047768 0.000000 -0.301335 6 1 -0.523884 -0.907394 -0.301335 7 1 -0.523884 0.907394 -0.301335 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.800000 10 -1 1.000000 0.000000 -2.800000 11 7 0.000000 0.000000 -3.930392 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465192 0.000000 3 X 1.773919 1.000000 0.000000 4 N 2.593512 1.128320 1.507682 0.000000 5 H 1.090239 2.053883 1.767173 3.078629 0.000000 6 H 1.090239 2.053883 2.503239 3.078629 1.814788 7 H 1.090239 2.053883 2.503239 3.078629 1.814788 8 X 1.000000 1.773919 1.465192 2.779623 0.305098 9 N 2.800000 4.265192 4.380852 5.393512 2.709455 10 X 2.973214 4.380852 4.265192 5.485433 2.499122 11 N 3.930392 5.395585 5.487470 6.523904 3.777284 6 7 8 9 10 6 H 0.000000 7 H 1.814788 0.000000 8 X 1.798997 1.798997 0.000000 9 N 2.709455 2.709455 2.973214 0.000000 10 X 3.064133 3.064133 2.800000 1.000000 0.000000 11 N 3.777284 3.777284 4.055611 1.130392 1.509234 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.0451 N2-C1-H6=106.0451 H5-C1-H6=112.6692 N2-C1-H7=106.0451 H5-C1-H7=112.6692 H6-C1-H7=112.6692 N2-C1-X8= 90. H5-C1-X8= 16.0451 H6-C1-X8=118.7195 H7-C1-X8=118.7195 N2-C1-N9=180. H5-C1-N9= 73.9549 H6-C1-N9= 73.9549 H7-C1-N9= 73.9549 X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 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 -0.529887 2 7 0.000000 0.000000 -1.995079 3 7 0.000000 0.000000 -3.123399 4 1 0.000000 1.047768 -0.228552 5 1 -0.907394 -0.523884 -0.228552 6 1 0.907394 -0.523884 -0.228552 7 7 0.000000 0.000000 2.270113 8 7 0.000000 0.000000 3.400505 ---------------------------------------------------------- Rotational constants (GHZ): 152.2580456 1.1709070 1.1709070 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 128.5929361243 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.349D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (A1) (E) (E) (E) (E) (?B) (?B) (?B) (?C) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (?A) (?A) (A1) (A1) (A1) (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= 5974278. SCF Done: E(RHF) = -257.142740779 A.U. after 10 cycles Convg = 0.2146D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3627519927D-01 E2= -0.1027129118D+00 alpha-beta T2 = 0.2040413195D+00 E2= -0.5850950775D+00 beta-beta T2 = 0.3627519927D-01 E2= -0.1027129118D+00 ANorm= 0.1129863584D+01 E2 = -0.7905209011D+00 EUMP2 = -0.25793326168020D+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= 5947811. 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 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 0.000336385 2 7 0.000000000 0.000000000 0.003333418 3 7 0.000000000 0.000000000 -0.002016424 4 1 -0.000199425 0.000000000 0.000390461 5 1 0.000099712 0.000172707 0.000390461 6 1 0.000099712 -0.000172707 0.000390461 7 7 0.000000000 0.000000000 -0.004678901 8 7 0.000000000 0.000000000 0.001854138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004678901 RMS 0.001310175 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.001317( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.002016( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000300( 4) 2 -0.000660( 13) 3 0.000000( 21) 0 5 H 1 -0.000300( 5) 2 -0.000660( 14) 3 0.000000( 22) 0 6 H 1 -0.000300( 6) 2 -0.000660( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.002825( 8) 8 0.000000( 17) 2 0.000000( 25) 0 X 9 0.000000( 9) 1 0.000000( 18) 8 0.000000( 26) 0 8 N 9 -0.001854( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002824763 RMS 0.000834262 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= 1.16D+00 RLast= 2.26D-02 DXMaxT set to 3.24D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.25456 NN1 -0.01722 1.70197 CH 0.03996 -0.00147 1.28642 HCN 0.21242 0.14548 -0.00606 1.11825 NN2 -0.01738 -0.06395 0.00553 0.14244 1.70503 CN2 0.00541 0.00298 0.00039 -0.00500 0.00291 CN2 CN2 0.02330 Eigenvalues --- 0.20015 1.09949 1.28791 1.71116 1.76752 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.14068241D-05. Quartic linear search produced a step of 0.29693. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.76881 0.00132 0.00592 0.00208 0.00800 2.77681 NN1 2.13222 -0.00202 0.00080 -0.00181 -0.00101 2.13120 CH 2.06025 -0.00090 -0.00076 -0.00026 -0.00102 2.05923 HCN 1.85084 -0.00198 -0.00285 -0.00037 -0.00322 1.84762 NN2 2.13613 -0.00185 0.00073 -0.00164 -0.00091 2.13522 CN2 5.29123 0.00282 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.008002 0.001800 NO RMS Displacement 0.003589 0.001200 NO Predicted change in Energy=-1.147297D-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 1.469427( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127784( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.089697( 4) 2 105.861( 13) 3 0.000( 21) 0 6 5 H 1 1.089697( 5) 2 105.861( 14) 3 120.000( 22) 0 7 6 H 1 1.089697( 6) 2 105.861( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 2.800000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.129911( 10) 10 90.000( 19) 1 180.000( 27) 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 1.469427 3 -1 1.000000 0.000000 1.469427 4 7 0.000000 0.000000 2.597211 5 1 1.048211 0.000000 -0.297816 6 1 -0.524105 -0.907777 -0.297816 7 1 -0.524105 0.907777 -0.297816 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.800000 10 -1 1.000000 0.000000 -2.800000 11 7 0.000000 0.000000 -3.929911 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469427 0.000000 3 X 1.777418 1.000000 0.000000 4 N 2.597211 1.127784 1.507281 0.000000 5 H 1.089697 2.054724 1.767900 3.078948 0.000000 6 H 1.089697 2.054724 2.504017 3.078948 1.815554 7 H 1.089697 2.054724 2.504017 3.078948 1.815554 8 X 1.000000 1.777418 1.469427 2.783074 0.301693 9 N 2.800000 4.269427 4.384975 5.397211 2.712872 10 X 2.973214 4.384975 4.269427 5.489069 2.502649 11 N 3.929911 5.399338 5.491161 6.527122 3.780326 6 7 8 9 10 6 H 0.000000 7 H 1.815554 0.000000 8 X 1.798792 1.798792 0.000000 9 N 2.712872 2.712872 2.973214 0.000000 10 X 3.067227 3.067227 2.800000 1.000000 0.000000 11 N 3.780326 3.780326 4.055145 1.129911 1.508874 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=105.8608 N2-C1-H6=105.8608 H5-C1-H6=112.8276 N2-C1-H7=105.8608 H5-C1-H7=112.8276 H6-C1-H7=112.8276 N2-C1-X8= 90. H5-C1-X8= 15.8608 H6-C1-X8=118.7484 H7-C1-X8=118.7484 N2-C1-N9=180. H5-C1-N9= 74.1392 H6-C1-N9= 74.1392 H7-C1-N9= 74.1392 X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 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 -0.528010 2 7 0.000000 0.000000 -1.997437 3 7 0.000000 0.000000 -3.125221 4 1 0.000000 1.048211 -0.230194 5 1 -0.907777 -0.524105 -0.230194 6 1 0.907777 -0.524105 -0.230194 7 7 0.000000 0.000000 2.271990 8 7 0.000000 0.000000 3.401902 ---------------------------------------------------------- Rotational constants (GHZ): 152.1295382 1.1694890 1.1694890 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 128.5376261682 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.347D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (A1) (E) (E) (E) (E) (?B) (?B) (?C) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (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= 5974278. SCF Done: E(RHF) = -257.143239827 A.U. after 9 cycles Convg = 0.5566D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3622393255D-01 E2= -0.1026194121D+00 alpha-beta T2 = 0.2038408917D+00 E2= -0.5847958839D+00 beta-beta T2 = 0.3622393255D-01 E2= -0.1026194121D+00 ANorm= 0.1129729506D+01 E2 = -0.7900347080D+00 EUMP2 = -0.25793327453528D+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= 5947811. 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 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 0.002373113 2 7 0.000000000 0.000000000 0.000983461 3 7 0.000000000 0.000000000 -0.000844246 4 1 0.000010447 0.000000000 0.000078883 5 1 -0.000005223 -0.000009047 0.000078883 6 1 -0.000005223 0.000009047 0.000078883 7 7 0.000000000 0.000000000 -0.003468477 8 7 0.000000000 0.000000000 0.000719499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468477 RMS 0.000910097 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000139( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000844( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000012( 4) 2 -0.000162( 13) 3 0.000000( 21) 0 5 H 1 -0.000012( 5) 2 -0.000162( 14) 3 0.000000( 22) 0 6 H 1 -0.000012( 6) 2 -0.000162( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.002749( 8) 8 0.000000( 17) 2 0.000000( 25) 0 X 9 0.000000( 9) 1 0.000000( 18) 8 0.000000( 26) 0 8 N 9 -0.000719( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002748978 RMS 0.000573680 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= 1.12D+00 RLast= 8.79D-03 DXMaxT set to 3.24D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.25097 NN1 0.05544 1.69174 CH 0.04583 -0.01883 1.27230 HCN 0.25683 0.11216 -0.02034 1.08863 NN2 0.04580 -0.07378 -0.01117 0.11288 1.69547 CN2 0.00713 0.00271 -0.00052 -0.00544 0.00260 CN2 CN2 0.02330 Eigenvalues --- 0.17572 1.10349 1.27338 1.67904 1.76748 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.97700210D-07. Quartic linear search produced a step of 0.24710. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.77681 0.00014 0.00198 -0.00058 0.00140 2.77821 NN1 2.13120 -0.00084 -0.00025 -0.00032 -0.00058 2.13063 CH 2.05923 -0.00003 -0.00025 0.00016 -0.00010 2.05913 HCN 1.84762 -0.00049 -0.00079 0.00009 -0.00070 1.84692 NN2 2.13522 -0.00072 -0.00022 -0.00026 -0.00049 2.13474 CN2 5.29123 0.00275 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.001395 0.001800 YES RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-7.278410D-07 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 1.470165( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127479( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.089646( 4) 2 105.820( 13) 3 0.000( 21) 0 6 5 H 1 1.089646( 5) 2 105.820( 14) 3 120.000( 22) 0 7 6 H 1 1.089646( 6) 2 105.820( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 2.800000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.129653( 10) 10 90.000( 19) 1 180.000( 27) 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 1.470165 3 -1 1.000000 0.000000 1.470165 4 7 0.000000 0.000000 2.597645 5 1 1.048371 0.000000 -0.297063 6 1 -0.524185 -0.907916 -0.297063 7 1 -0.524185 0.907916 -0.297063 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.800000 10 -1 1.000000 0.000000 -2.800000 11 7 0.000000 0.000000 -3.929653 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470165 0.000000 3 X 1.778029 1.000000 0.000000 4 N 2.597645 1.127479 1.507053 0.000000 5 H 1.089646 2.054794 1.767891 3.078704 0.000000 6 H 1.089646 2.054794 2.504106 3.078704 1.815831 7 H 1.089646 2.054794 2.504106 3.078704 1.815831 8 X 1.000000 1.778029 1.470165 2.783479 0.300976 9 N 2.800000 4.270165 4.385694 5.397645 2.713627 10 X 2.973214 4.385694 4.270165 5.489496 2.503404 11 N 3.929653 5.399819 5.491634 6.527298 3.780845 6 7 8 9 10 6 H 0.000000 7 H 1.815831 0.000000 8 X 1.798805 1.798805 0.000000 9 N 2.713627 2.713627 2.973214 0.000000 10 X 3.067922 3.067922 2.800000 1.000000 0.000000 11 N 3.780845 3.780845 4.054895 1.129653 1.508680 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=105.8205 N2-C1-H6=105.8205 H5-C1-H6=112.8621 N2-C1-H7=105.8205 H5-C1-H7=112.8621 H6-C1-H7=112.8621 N2-C1-X8= 90. H5-C1-X8= 15.8205 H6-C1-X8=118.7547 H7-C1-X8=118.7547 N2-C1-N9=180. H5-C1-N9= 74.1795 H6-C1-N9= 74.1795 H7-C1-N9= 74.1795 X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 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 -0.527678 2 7 0.000000 0.000000 -1.997844 3 7 0.000000 0.000000 -3.125323 4 1 0.000000 1.048371 -0.230615 5 1 -0.907916 -0.524185 -0.230615 6 1 0.907916 -0.524185 -0.230615 7 7 0.000000 0.000000 2.272322 8 7 0.000000 0.000000 3.401975 ---------------------------------------------------------- Rotational constants (GHZ): 152.0831902 1.1693355 1.1693355 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 128.5372886851 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.344D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (A1) (E) (E) (E) (E) (?B) (?B) (?B) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (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= 5974278. SCF Done: E(RHF) = -257.143448712 A.U. after 7 cycles Convg = 0.8136D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Fully direct method. JobTyp=1 Pass 1: I= 1 to 18. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3620009938D-01 E2= -0.1025840447D+00 alpha-beta T2 = 0.2037348721D+00 E2= -0.5846585068D+00 beta-beta T2 = 0.3620009938D-01 E2= -0.1025840447D+00 ANorm= 0.1129661485D+01 E2 = -0.7898265963D+00 EUMP2 = -0.25793327530786D+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= 5947811. 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 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 0.002729739 2 7 0.000000000 0.000000000 0.000108496 3 7 0.000000000 0.000000000 -0.000141094 4 1 0.000009793 0.000000000 0.000012446 5 1 -0.000004896 -0.000008481 0.000012446 6 1 -0.000004896 0.000008481 0.000012446 7 7 0.000000000 0.000000000 -0.002841548 8 7 0.000000000 0.000000000 0.000107069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002841548 RMS 0.000805444 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 -0.000033( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000141( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.000006( 4) 2 -0.000030( 13) 3 0.000000( 21) 0 5 H 1 0.000006( 5) 2 -0.000030( 14) 3 0.000000( 22) 0 6 H 1 0.000006( 6) 2 -0.000030( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.002734( 8) 8 0.000000( 17) 2 0.000000( 25) 0 X 9 0.000000( 9) 1 0.000000( 18) 8 0.000000( 26) 0 8 N 9 -0.000107( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002734480 RMS 0.000527491 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 1 2 3 4 5 6 Trust test= 1.06D+00 RLast= 1.74D-03 DXMaxT set to 3.24D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.29472 NN1 0.10515 1.62779 CH 0.02906 -0.03232 1.26730 HCN 0.28663 0.07432 -0.02800 1.06933 NN2 0.08342 -0.12906 -0.02336 0.08133 1.64752 CN2 0.00814 0.00203 -0.00130 -0.00548 0.00193 CN2 CN2 0.02330 Eigenvalues --- 0.19203 1.11110 1.26334 1.57290 1.76728 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.26912695D-08. Quartic linear search produced a step of 0.11608. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.77821 -0.00003 0.00016 -0.00019 -0.00003 2.77818 NN1 2.13063 -0.00014 -0.00007 -0.00002 -0.00009 2.13054 CH 2.05913 0.00002 -0.00001 0.00002 0.00001 2.05914 HCN 1.84692 -0.00009 -0.00008 0.00002 -0.00007 1.84685 NN2 2.13474 -0.00011 -0.00006 -0.00001 -0.00007 2.13467 CN2 5.29123 0.00273 0.00000 0.00000 0.00000 5.29123 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.460953D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN1 1.4702 -DE/DX = 0. ! ! NN1 1.1275 -DE/DX = -0.0001 ! ! CH 1.0896 -DE/DX = 0. ! ! HCN 105.8205 -DE/DX = -0.0001 ! ! NN2 1.1297 -DE/DX = -0.0001 ! ! CN2 2.8 -DE/DX = 0.0027 ! ------------------------------------------------------------------------ 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 1.470165( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127479( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.089646( 4) 2 105.820( 13) 3 0.000( 21) 0 6 5 H 1 1.089646( 5) 2 105.820( 14) 3 120.000( 22) 0 7 6 H 1 1.089646( 6) 2 105.820( 15) 3 -120.000( 23) 0 8 X 1 1.000000( 7) 2 90.000( 16) 3 0.000( 24) 0 9 7 N 1 2.800000( 8) 8 90.000( 17) 2 180.000( 25) 0 10 X 9 1.000000( 9) 1 90.000( 18) 8 0.000( 26) 0 11 8 N 9 1.129653( 10) 10 90.000( 19) 1 180.000( 27) 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 1.470165 3 -1 1.000000 0.000000 1.470165 4 7 0.000000 0.000000 2.597645 5 1 1.048371 0.000000 -0.297063 6 1 -0.524185 -0.907916 -0.297063 7 1 -0.524185 0.907916 -0.297063 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.800000 10 -1 1.000000 0.000000 -2.800000 11 7 0.000000 0.000000 -3.929653 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470165 0.000000 3 X 1.778029 1.000000 0.000000 4 N 2.597645 1.127479 1.507053 0.000000 5 H 1.089646 2.054794 1.767891 3.078704 0.000000 6 H 1.089646 2.054794 2.504106 3.078704 1.815831 7 H 1.089646 2.054794 2.504106 3.078704 1.815831 8 X 1.000000 1.778029 1.470165 2.783479 0.300976 9 N 2.800000 4.270165 4.385694 5.397645 2.713627 10 X 2.973214 4.385694 4.270165 5.489496 2.503404 11 N 3.929653 5.399819 5.491634 6.527298 3.780845 6 7 8 9 10 6 H 0.000000 7 H 1.815831 0.000000 8 X 1.798805 1.798805 0.000000 9 N 2.713627 2.713627 2.973214 0.000000 10 X 3.067922 3.067922 2.800000 1.000000 0.000000 11 N 3.780845 3.780845 4.054895 1.129653 1.508680 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=105.8205 N2-C1-H6=105.8205 H5-C1-H6=112.8621 N2-C1-H7=105.8205 H5-C1-H7=112.8621 H6-C1-H7=112.8621 N2-C1-X8= 90. H5-C1-X8= 15.8205 H6-C1-X8=118.7547 H7-C1-X8=118.7547 N2-C1-N9=180. H5-C1-N9= 74.1795 H6-C1-N9= 74.1795 H7-C1-N9= 74.1795 X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group C3V[C3(NNCNN),3SGV(H)] Deg. of freedom 6 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 -0.527678 2 7 0.000000 0.000000 -1.997844 3 7 0.000000 0.000000 -3.125323 4 1 0.000000 1.048371 -0.230615 5 1 -0.907916 -0.524185 -0.230615 6 1 0.907916 -0.524185 -0.230615 7 7 0.000000 0.000000 2.272322 8 7 0.000000 0.000000 3.401975 ---------------------------------------------------------- Rotational constants (GHZ): 152.0831902 1.1693355 1.1693355 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 128.5372886851 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (A1) (E) (E) (E) (E) (?B) (?B) (?B) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -16.03492 -16.02900 -15.84923 -15.83920 -11.55949 Alpha occ. eigenvalues -- -1.76338 -1.58754 -1.36453 -1.05133 -0.94877 Alpha occ. eigenvalues -- -0.94553 -0.94553 -0.92205 -0.81996 -0.81996 Alpha occ. eigenvalues -- -0.76727 -0.73537 -0.73537 Alpha virt. eigenvalues -- -0.13991 -0.13991 0.01225 0.01225 0.02914 Alpha virt. eigenvalues -- 0.05680 0.09865 0.09865 0.30917 0.44662 Alpha virt. eigenvalues -- 0.48917 0.48917 0.50333 0.62115 0.62825 Alpha virt. eigenvalues -- 0.62825 0.66025 0.71364 0.71364 0.74833 Alpha virt. eigenvalues -- 0.78151 0.78151 0.85286 0.85286 0.87839 Alpha virt. eigenvalues -- 0.91071 0.94356 0.94356 1.00627 1.18586 Alpha virt. eigenvalues -- 1.36583 1.37547 1.37547 1.42757 1.42757 Alpha virt. eigenvalues -- 1.46867 1.56062 1.59110 1.59110 1.68361 Alpha virt. eigenvalues -- 1.68361 1.90919 1.90919 1.94820 1.94820 Alpha virt. eigenvalues -- 2.10068 2.10068 2.15099 2.28433 2.28433 Alpha virt. eigenvalues -- 2.58123 2.60337 2.75679 2.75679 2.77296 Alpha virt. eigenvalues -- 2.77296 3.09529 3.18547 3.55877 3.57758 Alpha virt. eigenvalues -- 3.84021 3.96341 4.55928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228138 -0.006343 -0.019406 0.373412 0.373412 0.373412 2 N -0.006343 6.300351 0.646798 -0.025869 -0.025869 -0.025869 3 N -0.019406 0.646798 6.191444 -0.000687 -0.000687 -0.000687 4 H 0.373412 -0.025869 -0.000687 0.351622 -0.013250 -0.013250 5 H 0.373412 -0.025869 -0.000687 -0.013250 0.351622 -0.013250 6 H 0.373412 -0.025869 -0.000687 -0.013250 -0.013250 0.351622 7 N -0.005930 0.000588 0.000001 0.000600 0.000600 0.000600 8 N -0.000411 -0.000004 0.000000 -0.000052 -0.000052 -0.000052 7 8 1 C -0.005930 -0.000411 2 N 0.000588 -0.000004 3 N 0.000001 0.000000 4 H 0.000600 -0.000052 5 H 0.000600 -0.000052 6 H 0.000600 -0.000052 7 N 6.411285 0.651378 8 N 0.651378 6.275652 Total atomic charges: 1 1 C -0.316283 2 N 0.136217 3 N 0.183224 4 H 0.327474 5 H 0.327474 6 H 0.327474 7 N -0.059120 8 N 0.073542 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.666138 2 N 0.136217 3 N 0.183224 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.059120 8 N 0.073542 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 825.1247 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -5.4638 Tot= 5.4638 Quadrupole moment (Debye-Ang): XX= -25.0431 YY= -25.0431 ZZ= -9.7608 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.3058 ZZZ= -37.4568 XYY= 0.0000 XXY= -1.3058 XXZ= -2.2010 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2010 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.9375 YYYY= -25.9375 ZZZZ= -853.7799 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2036 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.6458 XXZZ= -159.3779 YYZZ= -159.3779 XXYZ= 0.2036 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.285372886851D+02 E-N=-8.496200267946D+02 KE= 2.556954109388D+02 Symmetry A' KE= 2.470050614634D+02 Symmetry A" KE= 8.690349475340D+00 1\1\GINC-SHIVA\POpt\RMP2-FU\6-31G(d)\C1H3N4(1+)\GLASER\05-Jan-1998\1\\ # MP2(FULL)/6-31G* OPT=Z-MATRIX\\SN2(N2,[MeN2]+), MP2(full)/6-31G*, CN 2=2.8 Ang\\1,1\C\N,1,CN1\X,2,1.,1,90.\N,2,NN1,3,90.,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\X,1,1.,2,90.,3 ,0.,0\N,1,CN2,8,90.,2,180.,0\X,9,1.,1,90.,8,0.,0\N,9,NN2,10,90.,1,180. ,0\\CN1=1.47016534\NN1=1.12747936\CH=1.08964559\HCN=105.8204622\NN2=1. 12965342\CN2=2.8\\Version=SGI-G94RevC.3\HF=-257.1434487\MP2=-257.93327 53\RMSD=8.136e-09\RMSF=8.054e-04\Dipole=0.,0.,2.0821339\PG=C03V [C3(N1 N1C1N1N1),3SGV(H1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 15 minutes 5.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94