Entering Gaussian System, Link 0=g94 Input=c3v_24.com Output=c3v_24.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-12880.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 12882. 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_24 %mem=16000000 %rwf=/itchy-tmp/c3v_24 %d2e=/itchy-tmp/c3v_24 %int=/itchy-tmp/c3v_24 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=2.4 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 2.4 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 2.4 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 2.400000( 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 -2.400000 10 -1 1.000000 0.000000 -2.400000 11 7 0.000000 0.000000 -3.500000 ---------------------------------------------------------- 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 2.400000 3.850000 3.977751 4.950000 2.266874 10 X 2.600000 3.977751 3.850000 5.050000 2.040922 11 N 3.500000 4.950000 5.050000 6.050000 3.292211 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 2.266874 2.266874 2.600000 0.000000 10 X 2.669344 2.669344 2.400000 1.000000 0.000000 11 N 3.292211 3.292211 3.640055 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 -0.388577 2 7 0.000000 0.000000 -1.838577 3 7 0.000000 0.000000 -2.938577 4 1 0.000000 0.986677 -0.029456 5 1 -0.854488 -0.493339 -0.029456 6 1 0.854488 -0.493339 -0.029456 7 7 0.000000 0.000000 2.011423 8 7 0.000000 0.000000 3.111423 ---------------------------------------------------------- Rotational constants (GHZ): 171.6961769 1.3893257 1.3893257 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 135.5853801512 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.999D-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) (E) (E) (A1) (?D) (?D) (?C) (?D) (?C) (?D) (?C) (?C) (?D) (?D) (?C) (?C) (?D) (?C) (?C) (?C) (?C) (?C) (A1) (?C) (?C) 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) = -257.140765996 A.U. after 12 cycles Convg = 0.5275D-08 -V/T = 2.0032 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 = 0.3419680200D-01 E2= -0.1005123930D+00 alpha-beta T2 = 0.1924186819D+00 E2= -0.5724922690D+00 beta-beta T2 = 0.3419680200D-01 E2= -0.1005123930D+00 ANorm= 0.1122858979D+01 E2 = -0.7735170550D+00 EUMP2 = -0.25791428305096D+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= 2.31D-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 0.013420271 2 7 0.000000000 0.000000000 -0.067247233 3 7 0.000000000 0.000000000 0.071435551 4 1 0.032849398 0.000000000 0.003030131 5 1 -0.016424699 -0.028448413 0.003030131 6 1 -0.016424699 0.028448413 0.003030131 7 7 0.000000000 0.000000000 0.053340775 8 7 0.000000000 0.000000000 -0.080039757 ------------------------------------------------------------------- Cartesian Forces: Max 0.080039757 RMS 0.030497081 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.004188( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.071436( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.029832( 4) 2 -0.027943( 13) 3 0.000000( 21) 0 5 H 1 0.029832( 5) 2 -0.027943( 14) 3 0.000000( 22) 0 6 H 1 0.029832( 6) 2 -0.027943( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.026699( 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 0.080040( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.080039757 RMS 0.025277726 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) (?B) (?B) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (?D) (?D) (A1) (A1) (A1) (?C) (?C) (A1) (?D) (?D) (A1) (E) (E) (A1) (E) (E) (?C) (?B) (?D) (?D) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (?B) (?D) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -16.03176 -16.02190 -15.85774 -15.84374 -11.53987 Alpha occ. eigenvalues -- -1.78665 -1.62682 -1.37356 -1.07941 -0.96197 Alpha occ. eigenvalues -- -0.95668 -0.95668 -0.92009 -0.82794 -0.82794 Alpha occ. eigenvalues -- -0.78398 -0.76364 -0.76364 Alpha virt. eigenvalues -- -0.12969 -0.12969 0.00894 0.00894 0.04252 Alpha virt. eigenvalues -- 0.09683 0.12159 0.12159 0.33327 0.44458 Alpha virt. eigenvalues -- 0.47616 0.47616 0.51113 0.62779 0.62779 Alpha virt. eigenvalues -- 0.63555 0.65831 0.69993 0.69993 0.78858 Alpha virt. eigenvalues -- 0.78858 0.81388 0.88021 0.88021 0.91377 Alpha virt. eigenvalues -- 0.95709 0.95709 0.96626 1.06778 1.35645 Alpha virt. eigenvalues -- 1.39085 1.39085 1.39553 1.42664 1.42664 Alpha virt. eigenvalues -- 1.55188 1.56538 1.56538 1.63537 1.69572 Alpha virt. eigenvalues -- 1.69572 1.90796 1.90796 1.97036 1.97036 Alpha virt. eigenvalues -- 2.10371 2.10371 2.16857 2.33989 2.33989 Alpha virt. eigenvalues -- 2.59040 2.64134 2.78268 2.78268 2.82348 Alpha virt. eigenvalues -- 2.82348 3.14198 3.23221 3.57557 3.60508 Alpha virt. eigenvalues -- 3.88607 4.06215 4.62475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257551 -0.020448 -0.028047 0.380770 0.380770 0.380770 2 N -0.020448 6.230923 0.684108 -0.023262 -0.023262 -0.023262 3 N -0.028047 0.684108 6.201659 -0.000523 -0.000523 -0.000523 4 H 0.380770 -0.023262 -0.000523 0.352156 -0.015951 -0.015951 5 H 0.380770 -0.023262 -0.000523 -0.015951 0.352156 -0.015951 6 H 0.380770 -0.023262 -0.000523 -0.015951 -0.015951 0.352156 7 N -0.033104 0.002700 0.000002 -0.004837 -0.004837 -0.004837 8 N -0.000635 -0.000044 0.000000 0.000022 0.000022 0.000022 7 8 1 C -0.033104 -0.000635 2 N 0.002700 -0.000044 3 N 0.000002 0.000000 4 H -0.004837 0.000022 5 H -0.004837 0.000022 6 H -0.004837 0.000022 7 N 6.396021 0.685059 8 N 0.685059 6.260880 Total atomic charges: 1 1 C -0.317626 2 N 0.172547 3 N 0.143847 4 H 0.327576 5 H 0.327576 6 H 0.327576 7 N -0.036168 8 N 0.054673 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.665101 2 N 0.172547 3 N 0.143847 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.036168 8 N 0.054673 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 702.8105 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -4.4920 Tot= 4.4920 Quadrupole moment (Debye-Ang): XX= -24.9873 YY= -24.9873 ZZ= -11.4168 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.0189 ZZZ= -29.4654 XYY= 0.0000 XXY= -1.0189 XXZ= -1.5952 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5952 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.2799 YYYY= -25.2799 ZZZZ= -724.8490 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0910 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4266 XXZZ= -133.2262 YYZZ= -133.2262 XXYZ= -0.0910 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.355853801512D+02 E-N=-8.639305011641D+02 KE= 2.563261904607D+02 Symmetry A' KE= 2.475061684777D+02 Symmetry A" KE= 8.820021982979D+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 1.47081 NN2 0.00000 0.00000 0.00000 0.00000 1.76720 CN2 0.00000 0.00000 0.00000 0.00000 0.00000 CN2 CN2 0.04221 Eigenvalues --- 0.38245 1.19630 1.47081 1.76720 1.76720 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.78092928D-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 0.00419 0.00000 0.01046 0.01046 2.75057 NN1 2.07870 0.07144 0.00000 0.04002 0.04002 2.11872 CH 1.98421 0.08950 0.00000 0.07371 0.07371 2.05793 HCN 1.91986 -0.08383 0.00000 -0.05631 -0.05631 1.86355 NN2 2.07870 0.08004 0.00000 0.04484 0.04484 2.12354 CN2 4.53534 0.02670 0.00000 0.00000 0.00000 4.53534 Item Value Threshold Converged? Maximum Force 0.089496 0.000450 NO RMS Force 0.072888 0.000300 NO Maximum Displacement 0.073713 0.001800 NO RMS Displacement 0.045326 0.001200 NO Predicted change in Energy=-8.794884D-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 1.455537( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.121178( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.089007( 4) 2 106.774( 13) 3 0.000( 21) 0 6 5 H 1 1.089007( 5) 2 106.774( 14) 3 120.000( 22) 0 7 6 H 1 1.089007( 6) 2 106.774( 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 2.400000( 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 1.123728( 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 1.455537 3 -1 1.000000 0.000000 1.455537 4 7 0.000000 0.000000 2.576715 5 1 1.042673 0.000000 -0.314276 6 1 -0.521337 -0.902982 -0.314276 7 1 -0.521337 0.902982 -0.314276 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.400000 10 -1 1.000000 0.000000 -2.400000 11 7 0.000000 0.000000 -3.523728 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.455537 0.000000 3 X 1.765953 1.000000 0.000000 4 N 2.576715 1.121178 1.502345 0.000000 5 H 1.089007 2.054119 1.770327 3.073271 0.000000 6 H 1.089007 2.054119 2.502415 3.073271 1.805963 7 H 1.089007 2.054119 2.502415 3.073271 1.805963 8 X 1.000000 1.765953 1.455537 2.763957 0.317160 9 N 2.400000 3.855537 3.983110 4.976715 2.331826 10 X 2.600000 3.983110 3.855537 5.076189 2.086161 11 N 3.523728 4.979266 5.078689 6.100443 3.374575 6 7 8 9 10 6 H 0.000000 7 H 1.805963 0.000000 8 X 1.796833 1.796833 0.000000 9 N 2.331826 2.331826 2.600000 0.000000 10 X 2.734975 2.734975 2.400000 1.000000 0.000000 11 N 3.374575 3.374575 3.662876 1.123728 1.504249 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.7735 N2-C1-H6=106.7735 H5-C1-H6=112.0289 N2-C1-H7=106.7735 H5-C1-H7=112.0289 H6-C1-H7=112.0289 N2-C1-X8= 90. H5-C1-X8= 16.7735 H6-C1-X8=118.6023 H7-C1-X8=118.6023 N2-C1-N9=180. H5-C1-N9= 73.2265 H6-C1-N9= 73.2265 H7-C1-N9= 73.2265 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 -0.383329 2 7 0.000000 0.000000 -1.838866 3 7 0.000000 0.000000 -2.960044 4 1 0.000000 1.042673 -0.069053 5 1 -0.902982 -0.521337 -0.069053 6 1 0.902982 -0.521337 -0.069053 7 7 0.000000 0.000000 2.016671 8 7 0.000000 0.000000 3.140400 ---------------------------------------------------------- Rotational constants (GHZ): 153.7496979 1.3713980 1.3713980 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 133.7687939827 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.183D-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) (?A) (?A) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (?C) (?C) (A1) (A1) (A1) (?A) (?A) (A1) (?C) (?C) (A1) (E) (E) (A1) (E) (E) (?A) (?B) (?C) (?C) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (?C) (?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) = -257.135542397 A.U. after 11 cycles Convg = 0.2213D-08 -V/T = 2.0049 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 = 0.3597355100D-01 E2= -0.1027206786D+00 alpha-beta T2 = 0.2017107539D+00 E2= -0.5834132486D+00 beta-beta T2 = 0.3597355100D-01 E2= -0.1027206786D+00 ANorm= 0.1128564511D+01 E2 = -0.7888546058D+00 EUMP2 = -0.25792439700256D+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= 2.65D-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 -0.000281119 2 7 0.000000000 0.000000000 -0.005080207 3 7 0.000000000 0.000000000 0.015239080 4 1 0.000518662 0.000000000 0.004860801 5 1 -0.000259331 -0.000449174 0.004860801 6 1 -0.000259331 0.000449174 0.004860801 7 7 0.000000000 0.000000000 -0.009546129 8 7 0.000000000 0.000000000 -0.014914027 ------------------------------------------------------------------- Cartesian Forces: Max 0.015239080 RMS 0.005177528 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.010159( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.015239( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000906( 4) 2 -0.009886( 13) 3 0.000000( 21) 0 5 H 1 -0.000906( 5) 2 -0.009886( 14) 3 0.000000( 22) 0 6 H 1 -0.000906( 6) 2 -0.009886( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.024460( 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 0.014914( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024460156 RMS 0.007332823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.15D+00 RLast= 1.11D-01 DXMaxT set to 3.33D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.37398 NN1 -0.02235 1.72004 CH -0.02811 -0.03689 1.22041 HCN 0.03494 0.07970 0.07647 1.33990 NN2 -0.02413 -0.04934 -0.03487 0.08436 1.71585 CN2 0.00095 0.00363 0.00669 -0.00511 0.00407 CN2 CN2 0.04221 Eigenvalues --- 0.37039 1.16632 1.35907 1.70706 1.76734 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.89444448D-04. Quartic linear search produced a step of 0.21301. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.75057 0.01016 0.00223 0.03186 0.03409 2.78466 NN1 2.11872 0.01524 0.00852 0.00338 0.01190 2.13062 CH 2.05793 -0.00272 0.01570 -0.01485 0.00085 2.05878 HCN 1.86355 -0.02966 -0.01200 -0.01497 -0.02696 1.83659 NN2 2.12354 0.01491 0.00955 0.00229 0.01184 2.13538 CN2 4.53534 0.02446 0.00000 0.00000 0.00000 4.53534 Item Value Threshold Converged? Maximum Force 0.029657 0.000450 NO RMS Force 0.016999 0.000300 NO Maximum Displacement 0.034092 0.001800 NO RMS Displacement 0.019025 0.001200 NO Predicted change in Energy=-8.331956D-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 1.473578( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127476( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.089458( 4) 2 105.229( 13) 3 0.000( 21) 0 6 5 H 1 1.089458( 5) 2 105.229( 14) 3 120.000( 22) 0 7 6 H 1 1.089458( 6) 2 105.229( 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 2.400000( 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 1.129993( 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 1.473578 3 -1 1.000000 0.000000 1.473578 4 7 0.000000 0.000000 2.601054 5 1 1.051202 0.000000 -0.286170 6 1 -0.525601 -0.910367 -0.286170 7 1 -0.525601 0.910367 -0.286170 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.400000 10 -1 1.000000 0.000000 -2.400000 11 7 0.000000 0.000000 -3.529993 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473578 0.000000 3 X 1.780852 1.000000 0.000000 4 N 2.601054 1.127476 1.507051 0.000000 5 H 1.089458 2.049814 1.760493 3.072636 0.000000 6 H 1.089458 2.049814 2.500588 3.072636 1.820735 7 H 1.089458 2.049814 2.500588 3.072636 1.820735 8 X 1.000000 1.780852 1.473578 2.786661 0.290715 9 N 2.400000 3.873578 4.000576 5.001054 2.360784 10 X 2.600000 4.000576 3.873578 5.100053 2.114450 11 N 3.529993 5.003571 5.102521 6.131047 3.409899 6 7 8 9 10 6 H 0.000000 7 H 1.820735 0.000000 8 X 1.799478 1.799478 0.000000 9 N 2.360784 2.360784 2.600000 0.000000 10 X 2.761250 2.761250 2.400000 1.000000 0.000000 11 N 3.409899 3.409899 3.668903 1.129993 1.508935 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=105.2287 N2-C1-H6=105.2287 H5-C1-H6=113.3599 N2-C1-H7=105.2287 H5-C1-H7=113.3599 H6-C1-H7=113.3599 N2-C1-X8= 90. H5-C1-X8= 15.2287 H6-C1-X8=118.8451 H7-C1-X8=118.8451 N2-C1-N9=180. H5-C1-N9= 74.7713 H6-C1-N9= 74.7713 H7-C1-N9= 74.7713 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 -0.374217 2 7 0.000000 0.000000 -1.847795 3 7 0.000000 0.000000 -2.975271 4 1 0.000000 1.051202 -0.088047 5 1 -0.910367 -0.525601 -0.088047 6 1 0.910367 -0.525601 -0.088047 7 7 0.000000 0.000000 2.025783 8 7 0.000000 0.000000 3.155776 ---------------------------------------------------------- Rotational constants (GHZ): 151.2650637 1.3583101 1.3583101 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 133.0384271929 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.252D-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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (E) (E) (A1) (E) (E) (?B) (?B) (?C) (?B) (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) = -257.133089373 A.U. after 10 cycles Convg = 0.9686D-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 = 0.3641825023D-01 E2= -0.1031648468D+00 alpha-beta T2 = 0.2040931315D+00 E2= -0.5859823928D+00 beta-beta T2 = 0.3641825023D-01 E2= -0.1031648468D+00 ANorm= 0.1130013111D+01 E2 = -0.7923120863D+00 EUMP2 = -0.25792540145956D+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= 4.06D-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 0.009309759 2 7 0.000000000 0.000000000 0.007462740 3 7 0.000000000 0.000000000 -0.000192837 4 1 -0.001009246 0.000000000 0.002023900 5 1 0.000504623 0.000874032 0.002023900 6 1 0.000504623 -0.000874032 0.002023900 7 7 0.000000000 0.000000000 -0.023076217 8 7 0.000000000 0.000000000 0.000424854 ------------------------------------------------------------------- Cartesian Forces: Max 0.023076217 RMS 0.005363603 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.007270( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000193( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.001505( 4) 2 -0.003475( 13) 3 0.000000( 21) 0 5 H 1 -0.001505( 5) 2 -0.003475( 14) 3 0.000000( 22) 0 6 H 1 -0.001505( 6) 2 -0.003475( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.022651( 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 -0.000425( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022651362 RMS 0.004749940 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= 1.21D+00 RLast= 4.66D-02 DXMaxT set to 3.33D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.25912 NN1 -0.05475 1.71100 CH 0.00205 -0.01337 1.27541 HCN 0.18707 0.13800 0.05891 1.14205 NN2 -0.05476 -0.05695 -0.00789 0.14149 1.70988 CN2 0.01333 0.01033 0.01180 -0.01804 0.01106 CN2 CN2 0.04221 Eigenvalues --- 0.21157 1.10154 1.29580 1.72111 1.76743 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.41901334D-04. Quartic linear search produced a step of 0.55315. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.78466 0.00727 0.01886 0.02366 0.04252 2.82718 NN1 2.13062 -0.00019 0.00658 -0.00422 0.00237 2.13299 CH 2.05878 -0.00452 0.00047 -0.00430 -0.00382 2.05495 HCN 1.83659 -0.01042 -0.01491 -0.00271 -0.01762 1.81896 NN2 2.13538 -0.00042 0.00655 -0.00430 0.00224 2.13762 CN2 4.53534 0.02265 0.00000 0.00000 0.00000 4.53534 Item Value Threshold Converged? Maximum Force 0.010424 0.000450 NO RMS Force 0.006035 0.000300 NO Maximum Displacement 0.042519 0.001800 NO RMS Displacement 0.018902 0.001200 NO Predicted change in Energy=-2.712852D-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 1.496078( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.128728( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.087434( 4) 2 104.219( 13) 3 0.000( 21) 0 6 5 H 1 1.087434( 5) 2 104.219( 14) 3 120.000( 22) 0 7 6 H 1 1.087434( 6) 2 104.219( 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 2.400000( 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 1.131180( 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 1.496078 3 -1 1.000000 0.000000 1.496078 4 7 0.000000 0.000000 2.624807 5 1 1.054120 0.000000 -0.267102 6 1 -0.527060 -0.912895 -0.267102 7 1 -0.527060 0.912895 -0.267102 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.400000 10 -1 1.000000 0.000000 -2.400000 11 7 0.000000 0.000000 -3.531180 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.496078 0.000000 3 X 1.799514 1.000000 0.000000 4 N 2.624807 1.128728 1.507988 0.000000 5 H 1.087434 2.054258 1.764011 3.078036 0.000000 6 H 1.087434 2.054258 2.504815 3.078036 1.825790 7 H 1.087434 2.054258 2.504815 3.078036 1.825790 8 X 1.000000 1.799514 1.496078 2.808845 0.272530 9 N 2.400000 3.896078 4.022366 5.024807 2.379164 10 X 2.600000 4.022366 3.896078 5.123347 2.133584 11 N 3.531180 5.027259 5.125752 6.155987 3.430069 6 7 8 9 10 6 H 0.000000 7 H 1.825790 0.000000 8 X 1.799065 1.799065 0.000000 9 N 2.379164 2.379164 2.600000 0.000000 10 X 2.777507 2.777507 2.400000 1.000000 0.000000 11 N 3.430069 3.430069 3.670046 1.131180 1.509824 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=104.2188 N2-C1-H6=104.2188 H5-C1-H6=114.1735 N2-C1-H7=104.2188 H5-C1-H7=114.1735 H6-C1-H7=114.1735 N2-C1-X8= 90. H5-C1-X8= 14.2188 H6-C1-X8=118.9917 H7-C1-X8=118.9917 N2-C1-N9=180. H5-C1-N9= 75.7812 H6-C1-N9= 75.7812 H7-C1-N9= 75.7812 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 -0.364145 2 7 0.000000 0.000000 -1.860224 3 7 0.000000 0.000000 -2.988952 4 1 0.000000 1.054120 -0.097043 5 1 -0.912895 -0.527060 -0.097043 6 1 0.912895 -0.527060 -0.097043 7 7 0.000000 0.000000 2.035855 8 7 0.000000 0.000000 3.167035 ---------------------------------------------------------- Rotational constants (GHZ): 150.4286423 1.3464312 1.3464312 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 132.5180800113 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.285D-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) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (E) (E) (A1) (E) (E) (?B) (?B) (?B) (?B) (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) = -257.133379486 A.U. after 10 cycles Convg = 0.8135D-08 -V/T = 2.0054 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 = 0.3645916113D-01 E2= -0.1030689705D+00 alpha-beta T2 = 0.2045476877D+00 E2= -0.5861906108D+00 beta-beta T2 = 0.3645916113D-01 E2= -0.1030689705D+00 ANorm= 0.1130250419D+01 E2 = -0.7923285518D+00 EUMP2 = -0.25792570803785D+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= 4.09D-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 0.017799910 2 7 0.000000000 0.000000000 0.005605896 3 7 0.000000000 0.000000000 -0.003440945 4 1 -0.000336695 0.000000000 0.000393472 5 1 0.000168347 0.000291586 0.000393472 6 1 0.000168347 -0.000291586 0.000393472 7 7 0.000000000 0.000000000 -0.024481543 8 7 0.000000000 0.000000000 0.003336265 ------------------------------------------------------------------- Cartesian Forces: Max 0.024481543 RMS 0.006361945 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.002165( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.003441( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000423( 4) 2 -0.000614( 13) 3 0.000000( 21) 0 5 H 1 -0.000423( 5) 2 -0.000614( 14) 3 0.000000( 22) 0 6 H 1 -0.000423( 6) 2 -0.000614( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.021145( 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 -0.003336( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.021145278 RMS 0.004200740 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= 1.13D+00 RLast= 4.63D-02 DXMaxT set to 3.33D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.21900 NN1 -0.00335 1.72966 CH 0.04186 -0.00050 1.29098 HCN 0.23439 0.11212 0.02856 1.10450 NN2 -0.00338 -0.03777 0.00600 0.11509 1.72964 CN2 0.02214 0.01194 0.01197 -0.02314 0.01269 CN2 CN2 0.04221 Eigenvalues --- 0.15853 1.11368 1.29879 1.73529 1.76748 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.54961432D-05. Quartic linear search produced a step of 0.31677. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.82718 0.00216 0.01347 0.00280 0.01627 2.84345 NN1 2.13299 -0.00344 0.00075 -0.00267 -0.00192 2.13107 CH 2.05495 -0.00127 -0.00121 -0.00030 -0.00151 2.05344 HCN 1.81896 -0.00184 -0.00558 0.00066 -0.00492 1.81404 NN2 2.13762 -0.00334 0.00071 -0.00255 -0.00184 2.13578 CN2 4.53534 0.02115 0.00000 0.00000 0.00000 4.53534 Item Value Threshold Converged? Maximum Force 0.003441 0.000450 NO RMS Force 0.002556 0.000300 NO Maximum Displacement 0.016272 0.001800 NO RMS Displacement 0.007052 0.001200 NO Predicted change in Energy=-3.256290D-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 1.504689( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127712( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.086636( 4) 2 103.937( 13) 3 0.000( 21) 0 6 5 H 1 1.086636( 5) 2 103.937( 14) 3 120.000( 22) 0 7 6 H 1 1.086636( 6) 2 103.937( 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 2.400000( 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 1.130207( 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 1.504689 3 -1 1.000000 0.000000 1.504689 4 7 0.000000 0.000000 2.632401 5 1 1.054648 0.000000 -0.261716 6 1 -0.527324 -0.913352 -0.261716 7 1 -0.527324 0.913352 -0.261716 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.400000 10 -1 1.000000 0.000000 -2.400000 11 7 0.000000 0.000000 -3.530207 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.504689 0.000000 3 X 1.806679 1.000000 0.000000 4 N 2.632401 1.127712 1.507227 0.000000 5 H 1.086636 2.057297 1.767251 3.080292 0.000000 6 H 1.086636 2.057297 2.507413 3.080292 1.826704 7 H 1.086636 2.057297 2.507413 3.080292 1.826704 8 X 1.000000 1.806679 1.504689 2.815943 0.267361 9 N 2.400000 3.904689 4.030707 5.032401 2.384227 10 X 2.600000 4.030707 3.904689 5.130795 2.138982 11 N 3.530207 5.034896 5.133242 6.162608 3.434430 6 7 8 9 10 6 H 0.000000 7 H 1.826704 0.000000 8 X 1.798729 1.798729 0.000000 9 N 2.384227 2.384227 2.600000 0.000000 10 X 2.781940 2.781940 2.400000 1.000000 0.000000 11 N 3.434430 3.434430 3.669109 1.130207 1.509095 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=103.9367 N2-C1-H6=103.9367 H5-C1-H6=114.3926 N2-C1-H7=103.9367 H5-C1-H7=114.3926 H6-C1-H7=114.3926 N2-C1-X8= 90. H5-C1-X8= 13.9367 H6-C1-X8=119.0309 H7-C1-X8=119.0309 N2-C1-N9=180. H5-C1-N9= 76.0633 H6-C1-N9= 76.0633 H7-C1-N9= 76.0633 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 -0.360458 2 7 0.000000 0.000000 -1.865148 3 7 0.000000 0.000000 -2.992860 4 1 0.000000 1.054648 -0.098742 5 1 -0.913352 -0.527324 -0.098742 6 1 0.913352 -0.527324 -0.098742 7 7 0.000000 0.000000 2.039542 8 7 0.000000 0.000000 3.169748 ---------------------------------------------------------- Rotational constants (GHZ): 150.2780938 1.3428324 1.3428324 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 132.3973379992 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.285D-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) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (E) (E) (A1) (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) = -257.134350133 A.U. after 9 cycles Convg = 0.9894D-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 = 0.3636100707D-01 E2= -0.1028881301D+00 alpha-beta T2 = 0.2041729331D+00 E2= -0.5856154257D+00 beta-beta T2 = 0.3636100707D-01 E2= -0.1028881301D+00 ANorm= 0.1129997764D+01 E2 = -0.7913916859D+00 EUMP2 = -0.25792574181933D+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. Inv2: IOpt= 1 Iter= 1 AM= 3.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 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 0.020318500 2 7 0.000000000 0.000000000 0.001380115 3 7 0.000000000 0.000000000 -0.001170689 4 1 0.000020844 0.000000000 0.000043104 5 1 -0.000010422 -0.000018052 0.000043104 6 1 -0.000010422 0.000018052 0.000043104 7 7 0.000000000 0.000000000 -0.021739931 8 7 0.000000000 0.000000000 0.001082692 ------------------------------------------------------------------- Cartesian Forces: Max 0.021739931 RMS 0.006089336 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000209( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.001171( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.000010( 4) 2 -0.000096( 13) 3 0.000000( 21) 0 5 H 1 0.000010( 5) 2 -0.000096( 14) 3 0.000000( 22) 0 6 H 1 0.000010( 6) 2 -0.000096( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.020657( 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 -0.001083( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020657239 RMS 0.003987648 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= 1.04D+00 RLast= 1.73D-02 DXMaxT set to 3.33D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.20447 NN1 0.05214 1.71890 CH 0.04679 -0.01023 1.28742 HCN 0.25489 0.09353 0.02204 1.09638 NN2 0.04870 -0.04840 -0.00346 0.09736 1.71912 CN2 0.02535 0.01143 0.01073 -0.02374 0.01212 CN2 CN2 0.04221 Eigenvalues --- 0.13460 1.11686 1.29559 1.71176 1.76748 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.65861465D-07. Quartic linear search produced a step of 0.18626. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.84345 0.00021 0.00303 -0.00086 0.00217 2.84562 NN1 2.13107 -0.00117 -0.00036 -0.00043 -0.00079 2.13028 CH 2.05344 0.00003 -0.00028 0.00023 -0.00005 2.05340 HCN 1.81404 -0.00029 -0.00092 0.00026 -0.00065 1.81338 NN2 2.13578 -0.00108 -0.00034 -0.00039 -0.00073 2.13505 CN2 4.53534 0.02066 0.00000 0.00000 0.00000 4.53534 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.002169 0.001800 NO RMS Displacement 0.001024 0.001200 YES Predicted change in Energy=-1.249056D-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 1.505837( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127293( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.086610( 4) 2 103.899( 13) 3 0.000( 21) 0 6 5 H 1 1.086610( 5) 2 103.899( 14) 3 120.000( 22) 0 7 6 H 1 1.086610( 6) 2 103.899( 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 2.400000( 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 1.129820( 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 1.505837 3 -1 1.000000 0.000000 1.505837 4 7 0.000000 0.000000 2.633130 5 1 1.054794 0.000000 -0.261021 6 1 -0.527397 -0.913478 -0.261021 7 1 -0.527397 0.913478 -0.261021 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.400000 10 -1 1.000000 0.000000 -2.400000 11 7 0.000000 0.000000 -3.529820 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.505837 0.000000 3 X 1.807635 1.000000 0.000000 4 N 2.633130 1.127293 1.506914 0.000000 5 H 1.086610 2.057760 1.767707 3.080373 0.000000 6 H 1.086610 2.057760 2.507822 3.080373 1.826957 7 H 1.086610 2.057760 2.507822 3.080373 1.826957 8 X 1.000000 1.807635 1.505837 2.816624 0.266710 9 N 2.400000 3.905837 4.031818 5.033130 2.384915 10 X 2.600000 4.031818 3.905837 5.131510 2.139681 11 N 3.529820 5.035656 5.133988 6.162949 3.434768 6 7 8 9 10 6 H 0.000000 7 H 1.826957 0.000000 8 X 1.798754 1.798754 0.000000 9 N 2.384915 2.384915 2.600000 0.000000 10 X 2.782556 2.782556 2.400000 1.000000 0.000000 11 N 3.434768 3.434768 3.668736 1.129820 1.508805 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=103.8993 N2-C1-H6=103.8993 H5-C1-H6=114.4214 N2-C1-H7=103.8993 H5-C1-H7=114.4214 H6-C1-H7=114.4214 N2-C1-X8= 90. H5-C1-X8= 13.8993 H6-C1-X8=119.036 H7-C1-X8=119.036 N2-C1-N9=180. H5-C1-N9= 76.1007 H6-C1-N9= 76.1007 H7-C1-N9= 76.1007 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 -0.359974 2 7 0.000000 0.000000 -1.865811 3 7 0.000000 0.000000 -2.993104 4 1 0.000000 1.054794 -0.098953 5 1 -0.913478 -0.527397 -0.098953 6 1 0.913478 -0.527397 -0.098953 7 7 0.000000 0.000000 2.040026 8 7 0.000000 0.000000 3.169846 ---------------------------------------------------------- Rotational constants (GHZ): 150.2365788 1.3425191 1.3425191 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 132.3942477184 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.282D-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) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (E) (E) (A1) (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) = -257.134647214 A.U. after 8 cycles Convg = 0.4509D-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 = 0.3632717102D-01 E2= -0.1028374993D+00 alpha-beta T2 = 0.2040246328D+00 E2= -0.5854209187D+00 beta-beta T2 = 0.3632717102D-01 E2= -0.1028374993D+00 ANorm= 0.1129902197D+01 E2 = -0.7910959172D+00 EUMP2 = -0.25792574313133D+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. Inv2: IOpt= 1 Iter= 1 AM= 2.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 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 0.020600233 2 7 0.000000000 0.000000000 0.000157893 3 7 0.000000000 0.000000000 -0.000196369 4 1 0.000011269 0.000000000 0.000010872 5 1 -0.000005634 -0.000009759 0.000010872 6 1 -0.000005634 0.000009759 0.000010872 7 7 0.000000000 0.000000000 -0.020765269 8 7 0.000000000 0.000000000 0.000170896 ------------------------------------------------------------------- Cartesian Forces: Max 0.020765269 RMS 0.005970970 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 -0.000038( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000196( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.000008( 4) 2 -0.000027( 13) 3 0.000000( 21) 0 5 H 1 0.000008( 5) 2 -0.000027( 14) 3 0.000000( 22) 0 6 H 1 0.000008( 6) 2 -0.000027( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.020594( 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 -0.000171( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020594374 RMS 0.003963724 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= 1.05D+00 RLast= 2.51D-03 DXMaxT set to 3.33D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.23051 NN1 0.10157 1.66532 CH 0.03518 -0.02098 1.28520 HCN 0.27442 0.07815 0.01964 1.09107 NN2 0.09184 -0.09869 -0.01377 0.08351 1.67186 CN2 0.02750 0.01009 0.00937 -0.02347 0.01074 CN2 CN2 0.04221 Eigenvalues --- 0.14259 1.11634 1.29229 1.62529 1.76744 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.50689170D-08. Quartic linear search produced a step of 0.11533. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.84562 -0.00004 0.00025 -0.00032 -0.00007 2.84555 NN1 2.13028 -0.00020 -0.00009 -0.00003 -0.00012 2.13015 CH 2.05340 0.00002 -0.00001 0.00003 0.00002 2.05342 HCN 1.81338 -0.00008 -0.00008 0.00003 -0.00004 1.81334 NN2 2.13505 -0.00017 -0.00008 -0.00002 -0.00011 2.13494 CN2 4.53534 0.02059 0.00000 0.00000 0.00000 4.53534 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-2.657358D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN1 1.5058 -DE/DX = 0. ! ! NN1 1.1273 -DE/DX = -0.0002 ! ! CH 1.0866 -DE/DX = 0. ! ! HCN 103.8993 -DE/DX = -0.0001 ! ! NN2 1.1298 -DE/DX = -0.0002 ! ! CN2 2.4 -DE/DX = 0.0206 ! ------------------------------------------------------------------------ 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 1.505837( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127293( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.086610( 4) 2 103.899( 13) 3 0.000( 21) 0 6 5 H 1 1.086610( 5) 2 103.899( 14) 3 120.000( 22) 0 7 6 H 1 1.086610( 6) 2 103.899( 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 2.400000( 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 1.129820( 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 1.505837 3 -1 1.000000 0.000000 1.505837 4 7 0.000000 0.000000 2.633130 5 1 1.054794 0.000000 -0.261021 6 1 -0.527397 -0.913478 -0.261021 7 1 -0.527397 0.913478 -0.261021 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.400000 10 -1 1.000000 0.000000 -2.400000 11 7 0.000000 0.000000 -3.529820 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.505837 0.000000 3 X 1.807635 1.000000 0.000000 4 N 2.633130 1.127293 1.506914 0.000000 5 H 1.086610 2.057760 1.767707 3.080373 0.000000 6 H 1.086610 2.057760 2.507822 3.080373 1.826957 7 H 1.086610 2.057760 2.507822 3.080373 1.826957 8 X 1.000000 1.807635 1.505837 2.816624 0.266710 9 N 2.400000 3.905837 4.031818 5.033130 2.384915 10 X 2.600000 4.031818 3.905837 5.131510 2.139681 11 N 3.529820 5.035656 5.133988 6.162949 3.434768 6 7 8 9 10 6 H 0.000000 7 H 1.826957 0.000000 8 X 1.798754 1.798754 0.000000 9 N 2.384915 2.384915 2.600000 0.000000 10 X 2.782556 2.782556 2.400000 1.000000 0.000000 11 N 3.434768 3.434768 3.668736 1.129820 1.508805 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=103.8993 N2-C1-H6=103.8993 H5-C1-H6=114.4214 N2-C1-H7=103.8993 H5-C1-H7=114.4214 H6-C1-H7=114.4214 N2-C1-X8= 90. H5-C1-X8= 13.8993 H6-C1-X8=119.036 H7-C1-X8=119.036 N2-C1-N9=180. H5-C1-N9= 76.1007 H6-C1-N9= 76.1007 H7-C1-N9= 76.1007 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 -0.359974 2 7 0.000000 0.000000 -1.865811 3 7 0.000000 0.000000 -2.993104 4 1 0.000000 1.054794 -0.098953 5 1 -0.913478 -0.527397 -0.098953 6 1 0.913478 -0.527397 -0.098953 7 7 0.000000 0.000000 2.040026 8 7 0.000000 0.000000 3.169846 ---------------------------------------------------------- Rotational constants (GHZ): 150.2365788 1.3425191 1.3425191 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 132.3942477184 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) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (E) (E) (A1) (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 -- -16.02342 -16.01972 -15.86617 -15.85190 -11.56007 Alpha occ. eigenvalues -- -1.75402 -1.60318 -1.34926 -1.05663 -0.95674 Alpha occ. eigenvalues -- -0.93673 -0.93673 -0.91618 -0.82359 -0.82359 Alpha occ. eigenvalues -- -0.77950 -0.75009 -0.75009 Alpha virt. eigenvalues -- -0.13169 -0.13169 -0.00287 -0.00287 0.02689 Alpha virt. eigenvalues -- 0.05881 0.09828 0.09828 0.35196 0.45583 Alpha virt. eigenvalues -- 0.49307 0.49307 0.50006 0.62457 0.62457 Alpha virt. eigenvalues -- 0.64016 0.64817 0.70678 0.70678 0.77969 Alpha virt. eigenvalues -- 0.77969 0.78766 0.86503 0.86503 0.86626 Alpha virt. eigenvalues -- 0.89653 0.95223 0.95223 1.02414 1.32102 Alpha virt. eigenvalues -- 1.37434 1.38709 1.38709 1.43584 1.43584 Alpha virt. eigenvalues -- 1.51531 1.57616 1.57616 1.61227 1.66805 Alpha virt. eigenvalues -- 1.66805 1.91640 1.91640 1.94314 1.94314 Alpha virt. eigenvalues -- 2.08531 2.08531 2.13656 2.29872 2.29872 Alpha virt. eigenvalues -- 2.56299 2.59923 2.73944 2.73944 2.75495 Alpha virt. eigenvalues -- 2.75495 3.08180 3.18469 3.55764 3.56929 Alpha virt. eigenvalues -- 3.85116 3.96222 4.56456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.240437 -0.048635 -0.017905 0.377943 0.377943 0.377943 2 N -0.048635 6.351640 0.662472 -0.026631 -0.026631 -0.026631 3 N -0.017905 0.662472 6.193706 -0.000651 -0.000651 -0.000651 4 H 0.377943 -0.026631 -0.000651 0.355223 -0.013503 -0.013503 5 H 0.377943 -0.026631 -0.000651 -0.013503 0.355223 -0.013503 6 H 0.377943 -0.026631 -0.000651 -0.013503 -0.013503 0.355223 7 N -0.029568 0.002354 0.000000 -0.004641 -0.004641 -0.004641 8 N -0.000927 -0.000024 0.000000 0.000007 0.000007 0.000007 7 8 1 C -0.029568 -0.000927 2 N 0.002354 -0.000024 3 N 0.000000 0.000000 4 H -0.004641 0.000007 5 H -0.004641 0.000007 6 H -0.004641 0.000007 7 N 6.422541 0.665811 8 N 0.665811 6.263712 Total atomic charges: 1 1 C -0.277231 2 N 0.112086 3 N 0.163680 4 H 0.325757 5 H 0.325757 6 H 0.325757 7 N -0.047214 8 N 0.071408 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.700039 2 N 0.112086 3 N 0.163680 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.047214 8 N 0.071408 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 726.8410 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -4.4054 Tot= 4.4054 Quadrupole moment (Debye-Ang): XX= -25.0356 YY= -25.0356 ZZ= -11.6255 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.3187 ZZZ= -28.8556 XYY= 0.0000 XXY= -1.3187 XXZ= -1.7183 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.7183 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.9397 YYYY= -25.9397 ZZZZ= -749.0905 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0413 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.6466 XXZZ= -139.4056 YYZZ= -139.4056 XXYZ= 0.0413 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.323942477184D+02 E-N=-8.573149202468D+02 KE= 2.557723410240D+02 Symmetry A' KE= 2.470923461063D+02 Symmetry A" KE= 8.679994917692D+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=2.4 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=1.5058367\NN1=1.1272931\CH=1.08661032\HCN=103.89927755\NN2=1.1 2981953\CN2=2.4\\Version=SGI-G94RevC.3\HF=-257.1346472\MP2=-257.925743 1\RMSD=4.509e-09\RMSF=5.971e-03\Dipole=0.,0.,1.6846576\PG=C03V [C3(N1N 1C1N1N1),3SGV(H1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 15 minutes 36.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94