Entering Gaussian System, Link 0=g94 Input=c3v_ts.com Output=c3v_ts.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-11591.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 11593. 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_ts %mem=16000000 %rwf=/itchy-tmp/c3v_ts %d2e=/itchy-tmp/c3v_ts %int=/itchy-tmp/c3v_ts 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*, TS in D3h -------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 CN X 2 1. 1 90. N 2 NN 3 90. 1 180. 0 H 1 CH 2 90. 3 0. 0 H 1 CH 2 90. 3 120. 0 H 1 CH 2 90. 3 -120. 0 X 1 1. 2 90. 3 0. 0 N 1 CN 8 90. 2 180. 0 X 9 1. 1 90. 8 0. 0 N 9 NN 10 90. 1 180. 0 Variables: CN 1.9 NN 1.1 CH 1.05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN 1.9 estimate D2E/DX2 ! ! NN 1.1 estimate D2E/DX2 ! ! CH 1.05 estimate D2E/DX2 ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.900000( 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 90.000( 13) 3 0.000( 21) 0 6 5 H 1 1.050000( 5) 2 90.000( 14) 3 120.000( 22) 0 7 6 H 1 1.050000( 6) 2 90.000( 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 1.900000( 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 1.900000 3 -1 1.000000 0.000000 1.900000 4 7 0.000000 0.000000 3.000000 5 1 1.050000 0.000000 0.000000 6 1 -0.525000 -0.909327 0.000000 7 1 -0.525000 0.909327 0.000000 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -1.900000 10 -1 1.000000 0.000000 -1.900000 11 7 0.000000 0.000000 -3.000000 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.900000 0.000000 3 X 2.147091 1.000000 0.000000 4 N 3.000000 1.100000 1.486607 0.000000 5 H 1.050000 2.170829 1.900658 3.178443 0.000000 6 H 1.050000 2.170829 2.600481 3.178443 1.818653 7 H 1.050000 2.170829 2.600481 3.178443 1.818653 8 X 1.000000 2.147091 1.900000 3.162278 0.050000 9 N 1.900000 3.800000 3.929377 4.900000 2.170829 10 X 2.147091 3.929377 3.800000 5.001000 1.900658 11 N 3.000000 4.900000 5.001000 6.000000 3.178443 6 7 8 9 10 6 H 0.000000 7 H 1.818653 0.000000 8 X 1.775528 1.775528 0.000000 9 N 2.170829 2.170829 2.147091 0.000000 10 X 2.600481 2.600481 1.900000 1.000000 0.000000 11 N 3.178443 3.178443 3.162278 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= 90. N2-C1-H6= 90. H5-C1-H6=120. N2-C1-H7= 90. H5-C1-H7=120. H6-C1-H7=120. N2-C1-X8= 90. H5-C1-X8= 0. H6-C1-X8=120. H7-C1-X8=120. N2-C1-N9=180. H5-C1-N9= 90. H6-C1-N9= 90. H7-C1-N9= 90. X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group D3H[O(C),C3(NN.NN),3C2(H)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.900000 3 7 0.000000 0.000000 3.000000 4 1 0.000000 1.050000 0.000000 5 1 0.909327 -0.525000 0.000000 6 1 -0.909327 -0.525000 0.000000 7 7 0.000000 0.000000 -1.900000 8 7 0.000000 0.000000 -3.000000 ---------------------------------------------------------- Rotational constants (GHZ): 151.6115395 1.4243083 1.4243083 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 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.825. 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 134.2611210547 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.182D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1') (A1') (A1') (A2") (A2") (A1') (A2") (A1') (A2") (?A) (?A) (A1') (E") (E") (E') (E') (A2") (A1') Virtual (A2") (E") (E") (E') (E') (A1') (?B) (?B) (A1') (A2") (A1') (E') (E') (A2") (A1') (?A) (?A) (A2") (?B) (?A) (A1') (?A) (E") (E") (A1') (?C) (?A) (A1') (A1') (?C) (?A) (A1') (?A) (?A) (A1') (?C) (?C) (?A) (A1') (?C) (?A) (A1') (E') (?D) (?A) (?C) (?D) (?A) (?C) (?D) (?D) (?A) (?C) (?D) (?C) (?C) (A2") (?A) (?A) (?C) (?D) (?D) (E') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5977758. SCF Done: E(RHF) = -257.127211583 A.U. after 12 cycles Convg = 0.1255D-08 -V/T = 2.0031 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 = 0.3399026597D-01 E2= -0.9892075863D-01 alpha-beta T2 = 0.1934003273D+00 E2= -0.5700493776D+00 beta-beta T2 = 0.3399026597D-01 E2= -0.9892075863D-01 ANorm= 0.1123112131D+01 E2 = -0.7678908949D+00 EUMP2 = -0.25789510247792D+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= 5947916. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 7 0.000000000 0.000000000 -0.055840451 3 7 0.000000000 0.000000000 0.076429894 4 1 0.024479266 0.000000000 0.000000000 5 1 -0.012239633 -0.021199666 0.000000000 6 1 -0.012239633 0.021199666 0.000000000 7 7 0.000000000 0.000000000 0.055840451 8 7 0.000000000 0.000000000 -0.076429894 ------------------------------------------------------------------- Cartesian Forces: Max 0.076429894 RMS 0.028662601 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.020589( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.076430( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.024479( 4) 2 0.000000( 13) 3 0.000000( 21) 0 5 H 1 0.024479( 5) 2 0.000000( 14) 3 0.000000( 22) 0 6 H 1 0.024479( 6) 2 0.000000( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.020589( 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 0.076430( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.076429894 RMS 0.023036695 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A2") (A1') (A1') (A2") (A1') (A1') (A2") (A1') (A2") (A1') (?A) (?A) (A2") (E") (E") (A1') (E') (E') Virtual (E") (E") (E') (E') (A2") (A1') (?B) (?B) (A2") (A1') (?C) (?C) (A2") (A1') (E") (E") (E') (E') (A1') (A2") (E") (E") (A1') (A2") (E') (E') (?B) (?B) (A1') (A2") (A1') (A1') (E") (E") (?B) (?B) (E") (E") (A2") (?C) (?B) (E") (E") (E") (E") (?B) (?B) (A1') (?A) (?A) (A2") (A1') (?B) (?B) (E") (E") (A2") (A1') (A2") (A1') (A1') (A2") (A1') Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -15.92605 -15.92604 -15.91471 -15.91471 -11.58096 Alpha occ. eigenvalues -- -1.69063 -1.69014 -1.28450 -1.05388 -0.95785 Alpha occ. eigenvalues -- -0.91071 -0.91071 -0.87412 -0.82946 -0.82946 Alpha occ. eigenvalues -- -0.81361 -0.81220 -0.81220 Alpha virt. eigenvalues -- -0.05445 -0.05445 -0.03531 -0.03531 -0.03530 Alpha virt. eigenvalues -- 0.02126 0.08900 0.08900 0.45473 0.46779 Alpha virt. eigenvalues -- 0.48086 0.48086 0.54379 0.60563 0.62114 Alpha virt. eigenvalues -- 0.62114 0.68534 0.68534 0.74129 0.74434 Alpha virt. eigenvalues -- 0.79336 0.79336 0.86262 0.87308 0.88532 Alpha virt. eigenvalues -- 0.88532 0.97020 0.97020 1.06806 1.40346 Alpha virt. eigenvalues -- 1.41136 1.45297 1.50127 1.50127 1.50801 Alpha virt. eigenvalues -- 1.50801 1.52808 1.52808 1.62504 1.63943 Alpha virt. eigenvalues -- 1.63943 1.81884 1.81884 2.03885 2.03885 Alpha virt. eigenvalues -- 2.04460 2.04460 2.10368 2.34313 2.34313 Alpha virt. eigenvalues -- 2.51649 2.58901 2.71961 2.71961 2.72792 Alpha virt. eigenvalues -- 2.72792 3.04752 3.15736 3.53396 3.56997 Alpha virt. eigenvalues -- 3.85458 3.91795 4.37994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171602 -0.068591 -0.003777 0.383006 0.383006 0.383006 2 N -0.068591 6.375631 0.719163 -0.019256 -0.019256 -0.019256 3 N -0.003777 0.719163 6.215062 -0.000034 -0.000034 -0.000034 4 H 0.383006 -0.019256 -0.000034 0.356338 -0.013894 -0.013894 5 H 0.383006 -0.019256 -0.000034 -0.013894 0.356338 -0.013894 6 H 0.383006 -0.019256 -0.000034 -0.013894 -0.013894 0.356338 7 N -0.068591 0.003878 -0.000031 -0.019256 -0.019256 -0.019256 8 N -0.003777 -0.000031 0.000000 -0.000034 -0.000034 -0.000034 7 8 1 C -0.068591 -0.003777 2 N 0.003878 -0.000031 3 N -0.000031 0.000000 4 H -0.019256 -0.000034 5 H -0.019256 -0.000034 6 H -0.019256 -0.000034 7 N 6.375631 0.719163 8 N 0.719163 6.215062 Total atomic charges: 1 1 C -0.175883 2 N 0.027719 3 N 0.069686 4 H 0.327024 5 H 0.327024 6 H 0.327024 7 N 0.027719 8 N 0.069686 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.805190 2 N 0.027719 3 N 0.069686 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N 0.027719 8 N 0.069686 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 689.5327 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -24.8346 YY= -24.8346 ZZ= -13.9321 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.2947 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.2947 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.1675 YYYY= -25.1675 ZZZZ= -716.9448 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.3892 XXZZ= -130.9809 YYZZ= -130.9809 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.342611210547D+02 E-N=-8.616490445966D+02 KE= 2.563362330326D+02 Symmetry A1 KE= 1.427342690901D+02 Symmetry A2 KE= 3.282971952562D+00 Symmetry B1 KE= 5.485374158770D+00 Symmetry B2 KE= 1.048336178312D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: CN NN CH CN 0.22050 NN 0.00000 3.53439 CH 0.00000 0.00000 1.19630 Eigenvalues --- 0.22050 1.19630 3.53439 RFO step: Lambda=-1.81243923D-02. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN 3.59048 0.04118 0.00000 0.17257 0.17257 3.76305 NN 2.07870 0.15286 0.00000 0.04303 0.04303 2.12173 CH 1.98421 0.07344 0.00000 0.06047 0.06047 2.04468 Item Value Threshold Converged? Maximum Force 0.152860 0.000450 NO RMS Force 0.100755 0.000300 NO Maximum Displacement 0.172569 0.001800 NO RMS Displacement 0.108456 0.001200 NO Predicted change in Energy=-8.742408D-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 1.991319( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.122770( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.082000( 4) 2 90.000( 13) 3 0.000( 21) 0 6 5 H 1 1.082000( 5) 2 90.000( 14) 3 120.000( 22) 0 7 6 H 1 1.082000( 6) 2 90.000( 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 1.991319( 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 1.122770( 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 1.991319 3 -1 1.000000 0.000000 1.991319 4 7 0.000000 0.000000 3.114089 5 1 1.082000 0.000000 0.000000 6 1 -0.541000 -0.937039 0.000000 7 1 -0.541000 0.937039 0.000000 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -1.991319 10 -1 1.000000 0.000000 -1.991319 11 7 0.000000 0.000000 -3.114089 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.991319 0.000000 3 X 2.228307 1.000000 0.000000 4 N 3.114089 1.122770 1.503533 0.000000 5 H 1.082000 2.266291 1.993007 3.296707 0.000000 6 H 1.082000 2.266291 2.686648 3.296707 1.874079 7 H 1.082000 2.266291 2.686648 3.296707 1.874079 8 X 1.000000 2.228307 1.991319 3.270711 0.082000 9 N 1.991319 3.982639 4.106265 5.105408 2.266291 10 X 2.228307 4.106265 3.982639 5.202422 1.993007 11 N 3.114089 5.105408 5.202422 6.228178 3.296707 6 7 8 9 10 6 H 0.000000 7 H 1.874079 0.000000 8 X 1.803531 1.803531 0.000000 9 N 2.266291 2.266291 2.228307 0.000000 10 X 2.686648 2.686648 1.991319 1.000000 0.000000 11 N 3.296707 3.296707 3.270711 1.122770 1.503533 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5= 90. N2-C1-H6= 90. H5-C1-H6=120. N2-C1-H7= 90. H5-C1-H7=120. H6-C1-H7=120. N2-C1-X8= 90. H5-C1-X8= 0. H6-C1-X8=120. H7-C1-X8=120. N2-C1-N9=180. H5-C1-N9= 90. H6-C1-N9= 90. H7-C1-N9= 90. X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group D3H[O(C),C3(NN.NN),3C2(H)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.991319 3 7 0.000000 0.000000 3.114089 4 1 0.000000 1.082000 0.000000 5 1 0.937039 -0.541000 0.000000 6 1 -0.937039 -0.541000 0.000000 7 7 0.000000 0.000000 -1.991319 8 7 0.000000 0.000000 -3.114089 ---------------------------------------------------------- Rotational constants (GHZ): 142.7763688 1.3146701 1.3146701 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 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.825. 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 129.8160321962 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.555D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2") (A1') (A1') (A2") (A1') (A1') (A2") (A1') (A2") (A1') (?A) (?A) (A2") (E") (E") (A1') (E') (E') Virtual (E") (E") (E') (E') (A2") (A1') (?B) (?B) (A2") (A1') (?C) (?C) (A2") (A1') (E") (E") (E') (E') (A1') (A2") (E") (E") (A1') (A2") (E') (E') (?B) (?B) (A1') (A2") (A1') (A1') (E") (E") (?B) (?B) (E") (E") (A2") (?C) (?B) (E") (E") (E") (E") (E') (E') (A1') (?A) (?A) (A2") (A1') (?B) (?A) (E") (E") (A2") (A1') (A2") (A1') (A1') (A2") (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= 5977758. SCF Done: E(RHF) = -257.126921093 A.U. after 10 cycles Convg = 0.3762D-08 -V/T = 2.0051 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 = 0.3541953860D-01 E2= -0.1001031714D+00 alpha-beta T2 = 0.2019481254D+00 E2= -0.5785966573D+00 beta-beta T2 = 0.3541953860D-01 E2= -0.1001031714D+00 ANorm= 0.1128178710D+01 E2 = -0.7788030000D+00 EUMP2 = -0.25790572409313D+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= 5947916. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 2.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 7 0.000000000 0.000000000 -0.006756724 3 7 0.000000000 0.000000000 0.014436936 4 1 -0.000731984 0.000000000 0.000000000 5 1 0.000365992 0.000633916 0.000000000 6 1 0.000365992 -0.000633916 0.000000000 7 7 0.000000000 0.000000000 0.006756724 8 7 0.000000000 0.000000000 -0.014436936 ------------------------------------------------------------------- Cartesian Forces: Max 0.014436936 RMS 0.004608707 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.007680( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.014437( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000732( 4) 2 0.000000( 13) 3 0.000000( 21) 0 5 H 1 -0.000732( 5) 2 0.000000( 14) 3 0.000000( 22) 0 6 H 1 -0.000732( 6) 2 0.000000( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.007680( 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 0.014437( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014436936 RMS 0.004457324 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= 1.21D+00 RLast= 1.88D-01 DXMaxT set to 4.24D-01 The second derivative matrix: CN NN CH CN 0.16068 NN -0.07615 3.50014 CH -0.00243 -0.02206 1.20194 Eigenvalues --- 0.15893 1.20174 3.50208 RFO step: Lambda=-1.25209467D-03. Quartic linear search produced a step of 0.31533. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN 3.76305 0.01536 0.05442 0.06688 0.12129 3.88434 NN 2.12173 0.02887 0.01357 -0.00133 0.01224 2.13397 CH 2.04468 -0.00220 0.01907 -0.02044 -0.00137 2.04331 Item Value Threshold Converged? Maximum Force 0.028874 0.000450 NO RMS Force 0.018925 0.000300 NO Maximum Displacement 0.121294 0.001800 NO RMS Displacement 0.070389 0.001200 NO Predicted change in Energy=-1.333075D-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 2.055505( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.129248( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.081274( 4) 2 90.000( 13) 3 0.000( 21) 0 6 5 H 1 1.081274( 5) 2 90.000( 14) 3 120.000( 22) 0 7 6 H 1 1.081274( 6) 2 90.000( 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 2.055505( 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 1.129248( 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 2.055505 3 -1 1.000000 0.000000 2.055505 4 7 0.000000 0.000000 3.184753 5 1 1.081274 0.000000 0.000000 6 1 -0.540637 -0.936411 0.000000 7 1 -0.540637 0.936411 0.000000 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.055505 10 -1 1.000000 0.000000 -2.055505 11 7 0.000000 0.000000 -3.184753 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 2.055505 0.000000 3 X 2.285848 1.000000 0.000000 4 N 3.184753 1.129248 1.508377 0.000000 5 H 1.081274 2.322554 2.057111 3.363303 0.000000 6 H 1.081274 2.322554 2.734141 3.363303 1.872821 7 H 1.081274 2.322554 2.734141 3.363303 1.872821 8 X 1.000000 2.285848 2.055505 3.338061 0.081274 9 N 2.055505 4.111011 4.230887 5.240259 2.322554 10 X 2.285848 4.230887 4.111011 5.334821 2.057111 11 N 3.184753 5.240259 5.334821 6.369507 3.363303 6 7 8 9 10 6 H 0.000000 7 H 1.872821 0.000000 8 X 1.802894 1.802894 0.000000 9 N 2.322554 2.322554 2.285848 0.000000 10 X 2.734141 2.734141 2.055505 1.000000 0.000000 11 N 3.363303 3.363303 3.338061 1.129248 1.508377 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5= 90. N2-C1-H6= 90. H5-C1-H6=120. N2-C1-H7= 90. H5-C1-H7=120. H6-C1-H7=120. N2-C1-X8= 90. H5-C1-X8= 0. H6-C1-X8=120. H7-C1-X8=120. N2-C1-N9=180. H5-C1-N9= 90. H6-C1-N9= 90. H7-C1-N9= 90. X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group D3H[O(C),C3(NN.NN),3C2(H)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 2.055505 3 7 0.000000 0.000000 3.184753 4 1 0.000000 1.081274 0.000000 5 1 0.936411 -0.540637 0.000000 6 1 -0.936411 -0.540637 0.000000 7 7 0.000000 0.000000 -2.055505 8 7 0.000000 0.000000 -3.184753 ---------------------------------------------------------- Rotational constants (GHZ): 142.9682200 1.2504649 1.2504649 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 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.825. 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 127.6156406212 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.727D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2") (A1') (A1') (A2") (A1') (A1') (A2") (A1') (A2") (A1') (?A) (?A) (A2") (A1') (E") (E") (E') (E') Virtual (A2") (E") (E") (E') (E') (A1') (?B) (?B) (A1') (A2") (?C) (?C) (A2") (A1') (E") (E") (E') (E') (A1') (A2") (E") (E") (A2") (A1') (E') (E') (?B) (?B) (A1') (A1') (A2") (A1') (E") (E") (E') (E') (E") (E") (A2") (?C) (?B) (E") (E") (E") (E") (E') (E') (A1') (?A) (?A) (A2") (A1') (E") (E") (?A) (?A) (A2") (A1') (A2") (A1') (A1') (A2") (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= 5977758. SCF Done: E(RHF) = -257.127266644 A.U. after 9 cycles Convg = 0.7553D-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 = 0.3566489869D-01 E2= -0.1000069149D+00 alpha-beta T2 = 0.2037481434D+00 E2= -0.5796724309D+00 beta-beta T2 = 0.3566489869D-01 E2= -0.1000069149D+00 ANorm= 0.1129193491D+01 E2 = -0.7796862606D+00 EUMP2 = -0.25790695290458D+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= 5947916. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 7 0.000000000 0.000000000 0.002702770 3 7 0.000000000 0.000000000 -0.001244297 4 1 0.000136987 0.000000000 0.000000000 5 1 -0.000068494 -0.000118634 0.000000000 6 1 -0.000068494 0.000118634 0.000000000 7 7 0.000000000 0.000000000 -0.002702770 8 7 0.000000000 0.000000000 0.001244297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702770 RMS 0.000860300 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.001458( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.001244( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.000137( 4) 2 0.000000( 13) 3 0.000000( 21) 0 5 H 1 0.000137( 5) 2 0.000000( 14) 3 0.000000( 22) 0 6 H 1 0.000137( 6) 2 0.000000( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.001458( 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 -0.001244( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001458474 RMS 0.000523773 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= 9.22D-01 RLast= 1.22D-01 DXMaxT set to 4.24D-01 The second derivative matrix: CN NN CH CN 0.11308 NN -0.09893 3.49218 CH -0.00126 -0.02590 1.20453 Eigenvalues --- 0.11019 1.20424 3.49536 RFO step: Lambda=-2.64222138D-05. Quartic linear search produced a step of 0.20163. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN 3.88434 0.00292 0.02446 0.00588 0.03033 3.91467 NN 2.13397 -0.00249 0.00247 -0.00234 0.00013 2.13410 CH 2.04331 0.00041 -0.00028 0.00073 0.00045 2.04376 Item Value Threshold Converged? Maximum Force 0.002917 0.000450 NO RMS Force 0.002226 0.000300 NO Maximum Displacement 0.030333 0.001800 NO RMS Displacement 0.017515 0.001200 NO Predicted change in Energy=-5.176428D-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 2.071557( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.129317( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.081513( 4) 2 90.000( 13) 3 0.000( 21) 0 6 5 H 1 1.081513( 5) 2 90.000( 14) 3 120.000( 22) 0 7 6 H 1 1.081513( 6) 2 90.000( 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 2.071557( 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 1.129317( 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 2.071557 3 -1 1.000000 0.000000 2.071557 4 7 0.000000 0.000000 3.200874 5 1 1.081513 0.000000 0.000000 6 1 -0.540757 -0.936618 0.000000 7 1 -0.540757 0.936618 0.000000 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.071557 10 -1 1.000000 0.000000 -2.071557 11 7 0.000000 0.000000 -3.200874 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 2.071557 0.000000 3 X 2.300293 1.000000 0.000000 4 N 3.200874 1.129317 1.508429 0.000000 5 H 1.081513 2.336882 2.073160 3.378648 0.000000 6 H 1.081513 2.336882 2.746367 3.378648 1.873236 7 H 1.081513 2.336882 2.746367 3.378648 1.873236 8 X 1.000000 2.300293 2.071557 3.353445 0.081513 9 N 2.071557 4.143114 4.262088 5.272431 2.336882 10 X 2.300293 4.262088 4.143114 5.366426 2.073160 11 N 3.200874 5.272431 5.366426 6.401748 3.378648 6 7 8 9 10 6 H 0.000000 7 H 1.873236 0.000000 8 X 1.803104 1.803104 0.000000 9 N 2.336882 2.336882 2.300293 0.000000 10 X 2.746367 2.746367 2.071557 1.000000 0.000000 11 N 3.378648 3.378648 3.353445 1.129317 1.508429 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5= 90. N2-C1-H6= 90. H5-C1-H6=120. N2-C1-H7= 90. H5-C1-H7=120. H6-C1-H7=120. N2-C1-X8= 90. H5-C1-X8= 0. H6-C1-X8=120. H7-C1-X8=120. N2-C1-N9=180. H5-C1-N9= 90. H6-C1-N9= 90. H7-C1-N9= 90. X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group D3H[O(C),C3(NN.NN),3C2(H)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 2.071557 3 7 0.000000 0.000000 3.200874 4 1 0.000000 1.081513 0.000000 5 1 0.936618 -0.540757 0.000000 6 1 -0.936618 -0.540757 0.000000 7 7 0.000000 0.000000 -2.071557 8 7 0.000000 0.000000 -3.200874 ---------------------------------------------------------- Rotational constants (GHZ): 142.9049660 1.2359720 1.2359720 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 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.825. 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 127.1543770828 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.751D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2") (A1') (A1') (A2") (A1') (A1') (A2") (A1') (A2") (A1') (?A) (?A) (A2") (A1') (E") (E") (E') (E') Virtual (A2") (E") (E") (E') (E') (A1') (?A) (?A) (A1') (A2") (E') (E') (A2") (A1') (E") (E") (A1') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (?A) (?A) (A1') (A1') (A2") (A1') (A2") (E") (E") (E') (E') (E") (E") (?A) (?A) (E") (E") (E") (E") (E') (E') (A1') (?A) (?A) (A2") (A1') (E") (E") (?A) (?A) (A2") (A1') (A1') (A2") (A1') (A2") (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= 5977758. SCF Done: E(RHF) = -257.128020042 A.U. after 8 cycles Convg = 0.7060D-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 = 0.3561117839D-01 E2= -0.9984370521D-01 alpha-beta T2 = 0.2036412732D+00 E2= -0.5792949251D+00 beta-beta T2 = 0.3561117839D-01 E2= -0.9984370521D-01 ANorm= 0.1129098592D+01 E2 = -0.7789823355D+00 EUMP2 = -0.25790700237759D+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= 5947916. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 7 0.000000000 0.000000000 0.001583502 3 7 0.000000000 0.000000000 -0.001386430 4 1 0.000047284 0.000000000 0.000000000 5 1 -0.000023642 -0.000040950 0.000000000 6 1 -0.000023642 0.000040950 0.000000000 7 7 0.000000000 0.000000000 -0.001583502 8 7 0.000000000 0.000000000 0.001386430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583502 RMS 0.000607798 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000197( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.001386( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.000047( 4) 2 0.000000( 13) 3 0.000000( 21) 0 5 H 1 0.000047( 5) 2 0.000000( 14) 3 0.000000( 22) 0 6 H 1 0.000047( 6) 2 0.000000( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.000197( 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 -0.001386( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001386430 RMS 0.000381457 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= 9.56D-01 RLast= 3.03D-02 DXMaxT set to 4.24D-01 The second derivative matrix: CN NN CH CN 0.08356 NN -0.04817 3.49259 CH -0.00453 -0.02614 1.20628 Eigenvalues --- 0.08286 1.20600 3.49357 RFO step: Lambda=-2.28834486D-06. Quartic linear search produced a step of 0.15954. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN 3.91467 0.00039 0.00484 -0.00034 0.00450 3.91918 NN 2.13410 -0.00277 0.00002 -0.00081 -0.00079 2.13331 CH 2.04376 0.00014 0.00007 0.00006 0.00014 2.04390 Item Value Threshold Converged? Maximum Force 0.002773 0.000450 NO RMS Force 0.001619 0.000300 NO Maximum Displacement 0.004503 0.001800 NO RMS Displacement 0.002641 0.001200 NO Predicted change in Energy=-2.120082D-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 2.073940( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.128899( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.081585( 4) 2 90.000( 13) 3 0.000( 21) 0 6 5 H 1 1.081585( 5) 2 90.000( 14) 3 120.000( 22) 0 7 6 H 1 1.081585( 6) 2 90.000( 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 2.073940( 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 1.128899( 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 2.073940 3 -1 1.000000 0.000000 2.073940 4 7 0.000000 0.000000 3.202839 5 1 1.081585 0.000000 0.000000 6 1 -0.540792 -0.936680 0.000000 7 1 -0.540792 0.936680 0.000000 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.073940 10 -1 1.000000 0.000000 -2.073940 11 7 0.000000 0.000000 -3.202839 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 2.073940 0.000000 3 X 2.302439 1.000000 0.000000 4 N 3.202839 1.128899 1.508116 0.000000 5 H 1.081585 2.339028 2.075544 3.380533 0.000000 6 H 1.081585 2.339028 2.748206 3.380533 1.873360 7 H 1.081585 2.339028 2.748206 3.380533 1.873360 8 X 1.000000 2.302439 2.073940 3.355321 0.081585 9 N 2.073940 4.147879 4.266720 5.276779 2.339028 10 X 2.302439 4.266720 4.147879 5.370698 2.075544 11 N 3.202839 5.276779 5.370698 6.405678 3.380533 6 7 8 9 10 6 H 0.000000 7 H 1.873360 0.000000 8 X 1.803167 1.803167 0.000000 9 N 2.339028 2.339028 2.302439 0.000000 10 X 2.748206 2.748206 2.073940 1.000000 0.000000 11 N 3.380533 3.380533 3.355321 1.128899 1.508116 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5= 90. N2-C1-H6= 90. H5-C1-H6=120. N2-C1-H7= 90. H5-C1-H7=120. H6-C1-H7=120. N2-C1-X8= 90. H5-C1-X8= 0. H6-C1-X8=120. H7-C1-X8=120. N2-C1-N9=180. H5-C1-N9= 90. H6-C1-N9= 90. H7-C1-N9= 90. X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group D3H[O(C),C3(NN.NN),3C2(H)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 2.073940 3 7 0.000000 0.000000 3.202839 4 1 0.000000 1.081585 0.000000 5 1 0.936680 -0.540792 0.000000 6 1 -0.936680 -0.540792 0.000000 7 7 0.000000 0.000000 -2.073940 8 7 0.000000 0.000000 -3.202839 ---------------------------------------------------------- Rotational constants (GHZ): 142.8860130 1.2340729 1.2340729 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 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.825. 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 127.1073999404 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.749D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2") (A1') (A1') (A2") (A1') (A1') (A2") (A1') (A2") (A1') (?A) (?A) (A2") (A1') (E") (E") (E') (E') Virtual (A2") (E") (E") (E') (E') (A1') (?A) (?A) (A1') (A2") (E') (E') (A2") (A1') (E") (E") (A1') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (?A) (?A) (A1') (A1') (A2") (A1') (A2") (E") (E") (E') (E') (E") (E") (?A) (?A) (E") (E") (E") (E") (E') (E') (A1') (?A) (?A) (A2") (A1') (E") (E") (?A) (?A) (A2") (A1') (A1') (A2") (A1') (A2") (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= 5977758. SCF Done: E(RHF) = -257.128396861 A.U. after 7 cycles Convg = 0.7493D-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 = 0.3557034567D-01 E2= -0.9977798847D-01 alpha-beta T2 = 0.2034678776D+00 E2= -0.5790519281D+00 beta-beta T2 = 0.3557034567D-01 E2= -0.9977798847D-01 ANorm= 0.1128985637D+01 E2 = -0.7786079050D+00 EUMP2 = -0.25790700476561D+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= 5947916. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 7 0.000000000 0.000000000 0.000409973 3 7 0.000000000 0.000000000 -0.000391667 4 1 0.000006351 0.000000000 0.000000000 5 1 -0.000003176 -0.000005500 0.000000000 6 1 -0.000003176 0.000005500 0.000000000 7 7 0.000000000 0.000000000 -0.000409973 8 7 0.000000000 0.000000000 0.000391667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409973 RMS 0.000163692 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000018( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000392( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.000006( 4) 2 0.000000( 13) 3 0.000000( 21) 0 5 H 1 0.000006( 5) 2 0.000000( 14) 3 0.000000( 22) 0 6 H 1 0.000006( 6) 2 0.000000( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.000018( 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 -0.000392( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000391667 RMS 0.000106736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 4 5 Trust test= 1.13D+00 RLast= 4.57D-03 DXMaxT set to 4.24D-01 The second derivative matrix: CN NN CH CN 0.07628 NN 0.07314 3.45706 CH -0.01058 -0.02218 1.20605 Eigenvalues --- 0.07461 1.20591 3.45887 RFO step: Lambda=-5.33864734D-08. Quartic linear search produced a step of 0.24455. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN 3.91918 0.00004 0.00110 -0.00061 0.00049 3.91967 NN 2.13331 -0.00078 -0.00019 -0.00007 -0.00027 2.13304 CH 2.04390 0.00002 0.00003 -0.00002 0.00002 2.04392 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-1.223443D-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 2.074200( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.128758( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.081594( 4) 2 90.000( 13) 3 0.000( 21) 0 6 5 H 1 1.081594( 5) 2 90.000( 14) 3 120.000( 22) 0 7 6 H 1 1.081594( 6) 2 90.000( 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 2.074200( 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 1.128758( 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 2.074200 3 -1 1.000000 0.000000 2.074200 4 7 0.000000 0.000000 3.202958 5 1 1.081594 0.000000 0.000000 6 1 -0.540797 -0.936688 0.000000 7 1 -0.540797 0.936688 0.000000 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.074200 10 -1 1.000000 0.000000 -2.074200 11 7 0.000000 0.000000 -3.202958 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 2.074200 0.000000 3 X 2.302673 1.000000 0.000000 4 N 3.202958 1.128758 1.508010 0.000000 5 H 1.081594 2.339263 2.075804 3.380649 0.000000 6 H 1.081594 2.339263 2.748407 3.380649 1.873376 7 H 1.081594 2.339263 2.748407 3.380649 1.873376 8 X 1.000000 2.302673 2.074200 3.355434 0.081594 9 N 2.074200 4.148399 4.267226 5.277157 2.339263 10 X 2.302673 4.267226 4.148399 5.371070 2.075804 11 N 3.202958 5.277157 5.371070 6.405916 3.380649 6 7 8 9 10 6 H 0.000000 7 H 1.873376 0.000000 8 X 1.803175 1.803175 0.000000 9 N 2.339263 2.339263 2.302673 0.000000 10 X 2.748407 2.748407 2.074200 1.000000 0.000000 11 N 3.380649 3.380649 3.355434 1.128758 1.508010 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5= 90. N2-C1-H6= 90. H5-C1-H6=120. N2-C1-H7= 90. H5-C1-H7=120. H6-C1-H7=120. N2-C1-X8= 90. H5-C1-X8= 0. H6-C1-X8=120. H7-C1-X8=120. N2-C1-N9=180. H5-C1-N9= 90. H6-C1-N9= 90. H7-C1-N9= 90. X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group D3H[O(C),C3(NN.NN),3C2(H)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 2.074200 3 7 0.000000 0.000000 3.202958 4 1 0.000000 1.081594 0.000000 5 1 0.936688 -0.540797 0.000000 6 1 -0.936688 -0.540797 0.000000 7 7 0.000000 0.000000 -2.074200 8 7 0.000000 0.000000 -3.202958 ---------------------------------------------------------- Rotational constants (GHZ): 142.8835900 1.2339175 1.2339175 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 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.825. 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 127.1070344590 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.747D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2") (A1') (A1') (A2") (A1') (A1') (A2") (A1') (A2") (A1') (?A) (?A) (A2") (A1') (E") (E") (E') (E') Virtual (A2") (E") (E") (E') (E') (A1') (?A) (?A) (A1') (A2") (E') (E') (A2") (A1') (E") (E") (A1') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (?A) (?A) (A1') (A1') (A2") (A1') (A2") (E") (E") (E') (E') (E") (E") (?A) (?A) (E") (E") (E") (E") (E') (E') (A1') (?A) (?A) (A2") (A1') (E") (E") (?A) (?A) (A2") (A1') (A1') (A2") (A1') (A2") (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= 5977758. SCF Done: E(RHF) = -257.128498423 A.U. after 6 cycles Convg = 0.9072D-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 = 0.3555855540D-01 E2= -0.9976150197D-01 alpha-beta T2 = 0.2034137327D+00 E2= -0.5789834711D+00 beta-beta T2 = 0.3555855540D-01 E2= -0.9976150197D-01 ANorm= 0.1128951214D+01 E2 = -0.7785064751D+00 EUMP2 = -0.25790700489824D+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= 5947916. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 2.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 7 0.000000000 0.000000000 0.000055364 3 7 0.000000000 0.000000000 -0.000056541 4 1 0.000000633 0.000000000 0.000000000 5 1 -0.000000316 -0.000000548 0.000000000 6 1 -0.000000316 0.000000548 0.000000000 7 7 0.000000000 0.000000000 -0.000055364 8 7 0.000000000 0.000000000 0.000056541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056541 RMS 0.000022845 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 -0.000001( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000057( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.000001( 4) 2 0.000000( 13) 3 0.000000( 21) 0 5 H 1 0.000001( 5) 2 0.000000( 14) 3 0.000000( 22) 0 6 H 1 0.000001( 6) 2 0.000000( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.000001( 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 -0.000057( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000056541 RMS 0.000015393 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 3 4 6 Trust test= 1.08D+00 RLast= 5.59D-04 DXMaxT set to 4.24D-01 The second derivative matrix: CN NN CH CN 0.08970 NN 0.12016 3.42775 CH -0.01171 -0.02003 1.20595 Eigenvalues --- 0.08527 1.20587 3.43226 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.12570. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN 3.91967 0.00000 0.00006 -0.00015 -0.00009 3.91958 NN 2.13304 -0.00011 -0.00003 0.00000 -0.00004 2.13301 CH 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-2.902981D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN 2.0742 -DE/DX = 0. ! ! NN 1.1288 -DE/DX = -0.0001 ! ! CH 1.0816 -DE/DX = 0. ! ------------------------------------------------------------------------ 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 2.074200( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.128758( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.081594( 4) 2 90.000( 13) 3 0.000( 21) 0 6 5 H 1 1.081594( 5) 2 90.000( 14) 3 120.000( 22) 0 7 6 H 1 1.081594( 6) 2 90.000( 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 2.074200( 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 1.128758( 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 2.074200 3 -1 1.000000 0.000000 2.074200 4 7 0.000000 0.000000 3.202958 5 1 1.081594 0.000000 0.000000 6 1 -0.540797 -0.936688 0.000000 7 1 -0.540797 0.936688 0.000000 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.074200 10 -1 1.000000 0.000000 -2.074200 11 7 0.000000 0.000000 -3.202958 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 2.074200 0.000000 3 X 2.302673 1.000000 0.000000 4 N 3.202958 1.128758 1.508010 0.000000 5 H 1.081594 2.339263 2.075804 3.380649 0.000000 6 H 1.081594 2.339263 2.748407 3.380649 1.873376 7 H 1.081594 2.339263 2.748407 3.380649 1.873376 8 X 1.000000 2.302673 2.074200 3.355434 0.081594 9 N 2.074200 4.148399 4.267226 5.277157 2.339263 10 X 2.302673 4.267226 4.148399 5.371070 2.075804 11 N 3.202958 5.277157 5.371070 6.405916 3.380649 6 7 8 9 10 6 H 0.000000 7 H 1.873376 0.000000 8 X 1.803175 1.803175 0.000000 9 N 2.339263 2.339263 2.302673 0.000000 10 X 2.748407 2.748407 2.074200 1.000000 0.000000 11 N 3.380649 3.380649 3.355434 1.128758 1.508010 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5= 90. N2-C1-H6= 90. H5-C1-H6=120. N2-C1-H7= 90. H5-C1-H7=120. H6-C1-H7=120. N2-C1-X8= 90. H5-C1-X8= 0. H6-C1-X8=120. H7-C1-X8=120. N2-C1-N9=180. H5-C1-N9= 90. H6-C1-N9= 90. H7-C1-N9= 90. X8-C1-N9= 90. C1-N9-X10= 90. C1-N9-N11=180. X10-N9-N11= 90. Stoichiometry CH3N4(1+) Framework group D3H[O(C),C3(NN.NN),3C2(H)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 2.074200 3 7 0.000000 0.000000 3.202958 4 1 0.000000 1.081594 0.000000 5 1 0.936688 -0.540797 0.000000 6 1 -0.936688 -0.540797 0.000000 7 7 0.000000 0.000000 -2.074200 8 7 0.000000 0.000000 -3.202958 ---------------------------------------------------------- Rotational constants (GHZ): 142.8835900 1.2339175 1.2339175 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 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.825. 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 127.1070344590 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A2") (A1') (A1') (A2") (A1') (A1') (A2") (A1') (A2") (A1') (?A) (?A) (A2") (A1') (E") (E") (E') (E') Virtual (A2") (E") (E") (E') (E') (A1') (?A) (?A) (A1') (A2") (E') (E') (A2") (A1') (E") (E") (A1') (E') (E') (A2") (E") (E") (A2") (A1') (E') (E') (?A) (?A) (A1') (A1') (A2") (A1') (A2") (E") (E") (E') (E') (E") (E") (?A) (?A) (E") (E") (E") (E") (E') (E') (A1') (?A) (?A) (A2") (A1') (E") (E") (?A) (?A) (A2") (A1') (A1') (A2") (A1') (A2") (A1') Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -15.92352 -15.92352 -15.91131 -15.91131 -11.60476 Alpha occ. eigenvalues -- -1.65615 -1.65588 -1.25206 -1.02591 -0.97124 Alpha occ. eigenvalues -- -0.89663 -0.89663 -0.85485 -0.81618 -0.80379 Alpha occ. eigenvalues -- -0.80379 -0.79595 -0.79595 Alpha virt. eigenvalues -- -0.10388 -0.05439 -0.05439 -0.04421 -0.04421 Alpha virt. eigenvalues -- 0.01338 0.07917 0.07917 0.45601 0.46812 Alpha virt. eigenvalues -- 0.47529 0.47529 0.58573 0.60614 0.64047 Alpha virt. eigenvalues -- 0.64047 0.66774 0.69129 0.69129 0.72477 Alpha virt. eigenvalues -- 0.79674 0.79674 0.81450 0.81907 0.85916 Alpha virt. eigenvalues -- 0.85916 0.94512 0.94512 1.01479 1.34461 Alpha virt. eigenvalues -- 1.35409 1.43963 1.49334 1.52380 1.52380 Alpha virt. eigenvalues -- 1.52764 1.52764 1.56860 1.56860 1.62194 Alpha virt. eigenvalues -- 1.62194 1.73527 1.73527 2.03351 2.03351 Alpha virt. eigenvalues -- 2.03700 2.03700 2.14485 2.27085 2.27085 Alpha virt. eigenvalues -- 2.50587 2.53352 2.69696 2.69696 2.70120 Alpha virt. eigenvalues -- 2.70120 3.01100 3.04310 3.51858 3.52318 Alpha virt. eigenvalues -- 3.79788 3.82405 4.29653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.147884 -0.018651 -0.002443 0.362985 0.362985 0.362985 2 N -0.018651 6.377201 0.688512 -0.010250 -0.010250 -0.010250 3 N -0.002443 0.688512 6.207428 -0.000030 -0.000030 -0.000030 4 H 0.362985 -0.010250 -0.000030 0.346557 -0.013928 -0.013928 5 H 0.362985 -0.010250 -0.000030 -0.013928 0.346557 -0.013928 6 H 0.362985 -0.010250 -0.000030 -0.013928 -0.013928 0.346557 7 N -0.018651 0.001275 -0.000002 -0.010250 -0.010250 -0.010250 8 N -0.002443 -0.000002 0.000000 -0.000030 -0.000030 -0.000030 7 8 1 C -0.018651 -0.002443 2 N 0.001275 -0.000002 3 N -0.000002 0.000000 4 H -0.010250 -0.000030 5 H -0.010250 -0.000030 6 H -0.010250 -0.000030 7 N 6.377201 0.688512 8 N 0.688512 6.207428 Total atomic charges: 1 1 C -0.194649 2 N -0.017584 3 N 0.106595 4 H 0.338876 5 H 0.338876 6 H 0.338876 7 N -0.017584 8 N 0.106595 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.821978 2 N -0.017584 3 N 0.106595 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.017584 8 N 0.106595 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 787.6894 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -25.0337 YY= -25.0337 ZZ= -13.3766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.5091 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.5091 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.7370 YYYY= -25.7370 ZZZZ= -820.5447 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.5790 XXZZ= -152.4707 YYZZ= -152.4707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.271070344590D+02 E-N=-8.471558595606D+02 KE= 2.556836433845D+02 Symmetry A1 KE= 1.423174807309D+02 Symmetry A2 KE= 3.242368260188D+00 Symmetry B1 KE= 5.399666333368D+00 Symmetry B2 KE= 1.047241280600D+02 1\1\GINC-SHIVA\FOpt\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*, TS in D3h\\1,1\C\N,1,CN\X,2,1.,1,90.\N,2,NN,3,90.,1,180.,0\H,1,CH,2,90., 3,0.,0\H,1,CH,2,90.,3,120.,0\H,1,CH,2,90.,3,-120.,0\X,1,1.,2,90.,3,0., 0\N,1,CN,8,90.,2,180.,0\X,9,1.,1,90.,8,0.,0\N,9,NN,10,90.,1,180.,0\\CN =2.07419955\NN=1.12875829\CH=1.08159395\\Version=SGI-G94RevC.3\HF=-257 .1284984\MP2=-257.9070049\RMSD=9.072e-09\RMSF=2.284e-05\Dipole=0.,0.,0 .\PG=D03H [O(C1),C3(N1N1.N1N1),3C2(H1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 10 minutes 14.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94