Entering Gaussian System, Link 0=g94 Input=c3v_pre.com Output=c3v_pre.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-14709.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 14711. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 9-Apr-1998 *************************************** %chk=/itchy-tmp/c3v_pre %mem=16000000 %rwf=/itchy-tmp/c3v_pre %d2e=/itchy-tmp/c3v_pre %int=/itchy-tmp/c3v_pre Default route: MaxDisk=1800000000 ------------------------------- # mp2(full)/6-31G* opt=z-matrix ------------------------------- 1/10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/10=7/3(1); 99//99; 2//2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2//2; 3/5=1,6=6,7=1,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------------------------------- methyldiazonium ion precoordinated by NN ---------------------------------------- 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 CN2 3. 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 3. estimate D2E/DX2 ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.450000( 1) 3 X 2 1.000000( 2) 1 90.000( 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 3.000000( 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 -3.000000 10 -1 1.000000 0.000000 -3.000000 11 7 0.000000 0.000000 -4.100000 ---------------------------------------------------------- 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 3.000000 4.450000 4.560976 5.550000 2.819180 10 X 3.162278 4.560976 4.450000 5.639371 2.640912 11 N 4.100000 5.550000 5.639371 6.650000 3.868812 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 2.819180 2.819180 3.162278 0.000000 10 X 3.151896 3.151896 3.000000 1.000000 0.000000 11 N 3.868812 3.868812 4.220190 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 -0.615604 2 7 0.000000 0.000000 -2.065604 3 7 0.000000 0.000000 -3.165604 4 1 0.000000 0.986677 -0.256483 5 1 -0.854488 -0.493339 -0.256483 6 1 0.854488 -0.493339 -0.256483 7 7 0.000000 0.000000 2.384396 8 7 0.000000 0.000000 3.484396 ---------------------------------------------------------- Rotational constants (GHZ): 171.6961769 1.1085147 1.1085147 Isotopes: C-12,N-14,N-14,H-1,H-1,H-1,N-14,N-14 Standard basis: 6-31G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.818. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 81 basis functions 152 primitive gaussians 18 alpha electrons 18 beta electrons nuclear repulsion energy 128.9131109186 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.102D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (?A) (?A) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (?B) (?B) (A1) (?B) (?C) (?C) (A1) (?C) (?C) (A1) (?B) (?B) (?C) (?B) (A1) (?C) (?C) (A1) (A1) (?C) (?C) (?C) (?C) (A1) (?C) (E) (E) (A1) (?C) (E) (E) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5974278. SCF Done: E(RHF) = -257.153966983 A.U. after 12 cycles Convg = 0.5442D-08 -V/T = 2.0037 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 = 0.3391605792D-01 E2= -0.9972044333D-01 alpha-beta T2 = 0.1920162966D+00 E2= -0.5707319422D+00 beta-beta T2 = 0.3391605792D-01 E2= -0.9972044333D-01 ANorm= 0.1122429692D+01 E2 = -0.7701728288D+00 EUMP2 = -0.25792413981136D+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= 3.05D-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 0.007076917 2 7 0.000000000 0.000000000 -0.075096713 3 7 0.000000000 0.000000000 0.071591587 4 1 0.033868152 0.000000000 -0.001254264 5 1 -0.016934076 -0.029330680 -0.001254264 6 1 -0.016934076 0.029330680 -0.001254264 7 7 0.000000000 0.000000000 0.079892990 8 7 0.000000000 0.000000000 -0.079701988 ------------------------------------------------------------------- Cartesian Forces: Max 0.079892990 RMS 0.033538613 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 -0.003505( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.071592( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.032255( 4) 2 -0.020646( 13) 3 0.000000( 21) 0 5 H 1 0.032255( 5) 2 -0.020646( 14) 3 0.000000( 22) 0 6 H 1 0.032255( 6) 2 -0.020646( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.000191( 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 0.079702( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.079701988 RMS 0.024259324 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (?D) (?D) (A1) (A1) (A1) (A1) (?C) (?C) (?C) (?D) (A1) (A1) (E) (E) (E) (E) (?B) (?C) (?D) (?D) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (?D) (?A) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -16.03887 -16.02773 -15.83417 -15.82624 -11.54610 Alpha occ. eigenvalues -- -1.79177 -1.60451 -1.37756 -1.06972 -0.96160 Alpha occ. eigenvalues -- -0.96160 -0.95712 -0.91228 -0.82997 -0.82997 Alpha occ. eigenvalues -- -0.76522 -0.74293 -0.74293 Alpha virt. eigenvalues -- -0.13359 -0.13359 0.03139 0.03139 0.04007 Alpha virt. eigenvalues -- 0.06428 0.11489 0.11489 0.28941 0.43983 Alpha virt. eigenvalues -- 0.47080 0.47080 0.51137 0.61978 0.62835 Alpha virt. eigenvalues -- 0.62835 0.66614 0.70909 0.70909 0.74830 Alpha virt. eigenvalues -- 0.79206 0.79206 0.86320 0.86320 0.92311 Alpha virt. eigenvalues -- 0.95290 0.95290 0.96875 1.04578 1.12740 Alpha virt. eigenvalues -- 1.37183 1.38213 1.38213 1.42021 1.42021 Alpha virt. eigenvalues -- 1.47591 1.56294 1.58644 1.58644 1.71738 Alpha virt. eigenvalues -- 1.71738 1.90295 1.90295 1.96529 1.96529 Alpha virt. eigenvalues -- 2.12510 2.12510 2.16553 2.32885 2.32885 Alpha virt. eigenvalues -- 2.60751 2.63153 2.80444 2.80444 2.81674 Alpha virt. eigenvalues -- 2.81674 3.14528 3.21724 3.57023 3.60577 Alpha virt. eigenvalues -- 3.86457 4.00845 4.59654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200610 0.038417 -0.023388 0.375786 0.375786 0.375786 2 N 0.038417 6.183901 0.663540 -0.022055 -0.022055 -0.022055 3 N -0.023388 0.663540 6.194489 -0.000478 -0.000478 -0.000478 4 H 0.375786 -0.022055 -0.000478 0.347897 -0.015000 -0.015000 5 H 0.375786 -0.022055 -0.000478 -0.015000 0.347897 -0.015000 6 H 0.375786 -0.022055 -0.000478 -0.015000 -0.015000 0.347897 7 N -0.002193 0.000320 0.000001 0.001441 0.001441 0.001441 8 N -0.000240 -0.000002 0.000000 -0.000055 -0.000055 -0.000055 7 8 1 C -0.002193 -0.000240 2 N 0.000320 -0.000002 3 N 0.000001 0.000000 4 H 0.001441 -0.000055 5 H 0.001441 -0.000055 6 H 0.001441 -0.000055 7 N 6.384954 0.666196 8 N 0.666196 6.269221 Total atomic charges: 1 1 C -0.340562 2 N 0.179989 3 N 0.166791 4 H 0.327464 5 H 0.327464 6 H 0.327464 7 N -0.053600 8 N 0.064990 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.641830 2 N 0.179989 3 N 0.166791 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.053600 8 N 0.064990 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 865.5936 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -5.9056 Tot= 5.9056 Quadrupole moment (Debye-Ang): XX= -24.9781 YY= -24.9781 ZZ= -8.6447 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.0351 ZZZ= -41.8707 XYY= 0.0000 XXY= -1.0351 XXZ= -2.2631 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2631 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.2320 YYYY= -25.2320 ZZZZ= -898.1572 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1517 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4107 XXZZ= -166.0556 YYZZ= -166.0556 XXYZ= 0.1517 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.289131109186D+02 E-N=-8.506941647982D+02 KE= 2.562005307082D+02 Symmetry A' KE= 2.473702997354D+02 Symmetry A" KE= 8.830230972825D+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 1.47074 NN2 0.00000 0.00000 0.00000 0.00000 1.76720 CN2 0.00000 0.00000 0.00000 0.00000 0.00000 CN2 CN2 0.01800 Eigenvalues --- 0.01800 0.38245 1.19630 1.47074 1.76720 Eigenvalues --- 1.76720 RFO step: Lambda=-1.67633179D-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 -0.00351 0.00000 -0.00878 -0.00878 2.73132 NN1 2.07870 0.07159 0.00000 0.04013 0.04013 2.11883 CH 1.98421 0.09676 0.00000 0.07977 0.07977 2.06398 HCN 1.91986 -0.06194 0.00000 -0.04164 -0.04164 1.87822 NN2 2.07870 0.07970 0.00000 0.04468 0.04468 2.12338 CN2 5.66918 -0.00019 0.00000 -0.00549 -0.00549 5.66368 Item Value Threshold Converged? Maximum Force 0.096764 0.000450 NO RMS Force 0.064148 0.000300 NO Maximum Displacement 0.079768 0.001800 NO RMS Displacement 0.044367 0.001200 NO Predicted change in Energy=-8.282668D-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 1.445354( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.121236( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.092212( 4) 2 107.614( 13) 3 0.000( 21) 0 6 5 H 1 1.092212( 5) 2 107.614( 14) 3 120.000( 22) 0 7 6 H 1 1.092212( 6) 2 107.614( 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 2.997092( 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 1.123642( 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 1.445354 3 -1 1.000000 0.000000 1.445354 4 7 0.000000 0.000000 2.566590 5 1 1.041003 0.000000 -0.330512 6 1 -0.520502 -0.901535 -0.330512 7 1 -0.520502 0.901535 -0.330512 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.997092 10 -1 1.000000 0.000000 -2.997092 11 7 0.000000 0.000000 -4.120735 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445354 0.000000 3 X 1.757569 1.000000 0.000000 4 N 2.566590 1.121236 1.502388 0.000000 5 H 1.092212 2.058491 1.776339 3.078455 0.000000 6 H 1.092212 2.058491 2.505671 3.078455 1.803071 7 H 1.092212 2.058491 2.505671 3.078455 1.803071 8 X 1.000000 1.757569 1.445354 2.754521 0.333045 9 N 2.997092 4.442446 4.553606 5.563683 2.862576 10 X 3.159519 4.553606 4.442446 5.652837 2.666896 11 N 4.120735 5.566088 5.655205 6.687325 3.930582 6 7 8 9 10 6 H 0.000000 7 H 1.803071 0.000000 8 X 1.798313 1.798313 0.000000 9 N 2.862576 2.862576 3.159519 0.000000 10 X 3.199272 3.199272 2.997092 1.000000 0.000000 11 N 3.930582 3.930582 4.240336 1.123642 1.504185 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=107.6143 N2-C1-H6=107.6143 H5-C1-H6=111.2626 N2-C1-H7=107.6143 H5-C1-H7=111.2626 H6-C1-H7=111.2626 N2-C1-X8= 90. H5-C1-X8= 17.6143 H6-C1-X8=118.4608 H7-C1-X8=118.4608 N2-C1-N9=180. H5-C1-N9= 72.3857 H6-C1-N9= 72.3857 H7-C1-N9= 72.3857 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 -0.614398 2 7 0.000000 0.000000 -2.059752 3 7 0.000000 0.000000 -3.180988 4 1 0.000000 1.041003 -0.283886 5 1 -0.901535 -0.520502 -0.283886 6 1 0.901535 -0.520502 -0.283886 7 7 0.000000 0.000000 2.382695 8 7 0.000000 0.000000 3.506337 ---------------------------------------------------------- Rotational constants (GHZ): 154.2434090 1.1006565 1.1006565 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 127.4007469400 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.308D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (?D) (?D) (A1) (A1) (A1) (A1) (?C) (?C) (?C) (?D) (A1) (A1) (E) (E) (E) (E) (?B) (?C) (?D) (?D) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (?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) = -257.147122134 A.U. after 11 cycles Convg = 0.1606D-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 = 0.3572970195D-01 E2= -0.1020582350D+00 alpha-beta T2 = 0.2014034826D+00 E2= -0.5819335150D+00 beta-beta T2 = 0.3572970195D-01 E2= -0.1020582350D+00 ANorm= 0.1128212252D+01 E2 = -0.7860499850D+00 EUMP2 = -0.25793317211891D+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= 2.95D-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 -0.013270185 2 7 0.000000000 0.000000000 -0.011225028 3 7 0.000000000 0.000000000 0.015466824 4 1 0.000114515 0.000000000 0.002989602 5 1 -0.000057258 -0.000099173 0.002989602 6 1 -0.000057258 0.000099173 0.002989602 7 7 0.000000000 0.000000000 0.014705650 8 7 0.000000000 0.000000000 -0.014646069 ------------------------------------------------------------------- Cartesian Forces: Max 0.015466824 RMS 0.006451543 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.004242( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.015467( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000796( 4) 2 -0.005953( 13) 3 0.000000( 21) 0 5 H 1 -0.000796( 5) 2 -0.005953( 14) 3 0.000000( 22) 0 6 H 1 -0.000796( 6) 2 -0.005953( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.000060( 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 0.014646( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015466824 RMS 0.004634528 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= 1.09D+00 RLast= 1.09D-01 DXMaxT set to 3.26D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.38571 NN1 -0.00196 1.71693 CH -0.01621 -0.04363 1.22145 HCN 0.00136 0.05523 0.05139 1.41024 NN2 -0.00314 -0.05159 -0.03989 0.05695 1.71463 CN2 0.00103 0.00339 -0.00098 -0.00393 0.00317 CN2 CN2 0.01801 Eigenvalues --- 0.01799 0.38538 1.19564 1.40966 1.69091 Eigenvalues --- 1.76741 RFO step: Lambda=-4.09756304D-04. Quartic linear search produced a step of 0.13429. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.73132 0.00424 -0.00118 0.01293 0.01175 2.74308 NN1 2.11883 0.01547 0.00539 0.00523 0.01062 2.12945 CH 2.06398 -0.00239 0.01071 -0.01077 -0.00006 2.06392 HCN 1.87822 -0.01786 -0.00559 -0.00904 -0.01463 1.86359 NN2 2.12338 0.01465 0.00600 0.00418 0.01018 2.13356 CN2 5.66368 -0.00006 -0.00074 -0.01272 -0.01346 5.65022 Item Value Threshold Converged? Maximum Force 0.017858 0.000450 NO RMS Force 0.011521 0.000300 NO Maximum Displacement 0.014632 0.001800 NO RMS Displacement 0.011180 0.001200 NO Predicted change in Energy=-3.397716D-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 1.451573( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.126858( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.092179( 4) 2 106.776( 13) 3 0.000( 21) 0 6 5 H 1 1.092179( 5) 2 106.776( 14) 3 120.000( 22) 0 7 6 H 1 1.092179( 6) 2 106.776( 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 2.989970( 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 1.129031( 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 1.451573 3 -1 1.000000 0.000000 1.451573 4 7 0.000000 0.000000 2.578431 5 1 1.045697 0.000000 -0.315235 6 1 -0.522848 -0.905600 -0.315235 7 1 -0.522848 0.905600 -0.315235 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.989970 10 -1 1.000000 0.000000 -2.989970 11 7 0.000000 0.000000 -4.119001 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.451573 0.000000 3 X 1.762687 1.000000 0.000000 4 N 2.578431 1.126858 1.506588 0.000000 5 H 1.092179 2.053069 1.767399 3.076814 0.000000 6 H 1.092179 2.053069 2.502157 3.076814 1.811200 7 H 1.092179 2.053069 2.502157 3.076814 1.811200 8 X 1.000000 1.762687 1.451573 2.765557 0.318530 9 N 2.989970 4.441544 4.552726 5.568401 2.871879 10 X 3.152764 4.552726 4.441544 5.657481 2.675126 11 N 4.119001 5.570574 5.659620 6.697432 3.944885 6 7 8 9 10 6 H 0.000000 7 H 1.811200 0.000000 8 X 1.799598 1.799598 0.000000 9 N 2.871879 2.871879 3.152764 0.000000 10 X 3.208331 3.208331 2.989970 1.000000 0.000000 11 N 3.944885 3.944885 4.238652 1.129031 1.508214 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.7759 N2-C1-H6=106.7759 H5-C1-H6=112.0267 N2-C1-H7=106.7759 H5-C1-H7=112.0267 H6-C1-H7=112.0267 N2-C1-X8= 90. H5-C1-X8= 16.7759 H6-C1-X8=118.6019 H7-C1-X8=118.6019 N2-C1-N9=180. H5-C1-N9= 73.2241 H6-C1-N9= 73.2241 H7-C1-N9= 73.2241 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 -0.608067 2 7 0.000000 0.000000 -2.059640 3 7 0.000000 0.000000 -3.186498 4 1 0.000000 1.045697 -0.292832 5 1 -0.905600 -0.522848 -0.292832 6 1 0.905600 -0.522848 -0.292832 7 7 0.000000 0.000000 2.381903 8 7 0.000000 0.000000 3.510934 ---------------------------------------------------------- Rotational constants (GHZ): 152.8619125 1.0986925 1.0986925 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 127.0668142771 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.364D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?D) (?D) (A1) (A1) (A1) (?C) (?C) (?C) (?C) (A1) (A1) (E) (E) (E) (E) (?B) (?C) (?D) (?D) (E) (E) (A1) (?A) (?A) (A1) (A1) (E) (E) (?A) (?A) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5974278. SCF Done: E(RHF) = -257.144191197 A.U. after 10 cycles Convg = 0.5089D-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 = 0.3613933101D-01 E2= -0.1025444402D+00 alpha-beta T2 = 0.2034388050D+00 E2= -0.5842901972D+00 beta-beta T2 = 0.3613933101D-01 E2= -0.1025444402D+00 ANorm= 0.1129476634D+01 E2 = -0.7893790776D+00 EUMP2 = -0.25793357027480D+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= 3.00D-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 -0.007693406 2 7 0.000000000 0.000000000 0.002048409 3 7 0.000000000 0.000000000 0.001754690 4 1 -0.000620716 0.000000000 0.001272529 5 1 0.000310358 0.000537556 0.001272529 6 1 0.000310358 -0.000537556 0.001272529 7 7 0.000000000 0.000000000 0.001522104 8 7 0.000000000 0.000000000 -0.001449385 ------------------------------------------------------------------- Cartesian Forces: Max 0.007693406 RMS 0.001789958 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.003803( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.001755( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000962( 4) 2 -0.002145( 13) 3 0.000000( 21) 0 5 H 1 -0.000962( 5) 2 -0.002145( 14) 3 0.000000( 22) 0 6 H 1 -0.000962( 6) 2 -0.002145( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.000073( 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 0.001449( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003803099 RMS 0.001158282 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= 1.17D+00 RLast= 2.74D-02 DXMaxT set to 3.26D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.32982 NN1 -0.05314 1.66486 CH -0.01075 -0.02814 1.27075 HCN 0.09774 0.15423 0.04181 1.23893 NN2 -0.05173 -0.10024 -0.02117 0.15105 1.66950 CN2 0.03543 0.02358 -0.03262 -0.06642 0.01999 CN2 CN2 0.02061 Eigenvalues --- 0.00917 0.31805 1.13344 1.29148 1.67483 Eigenvalues --- 1.76750 RFO step: Lambda=-1.14354119D-04. Quartic linear search produced a step of 0.39309. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.74308 0.00380 0.00462 0.02085 0.02547 2.76855 NN1 2.12945 0.00175 0.00418 0.00011 0.00429 2.13374 CH 2.06392 -0.00288 -0.00002 -0.00386 -0.00388 2.06004 HCN 1.86359 -0.00643 -0.00575 -0.00699 -0.01275 1.85085 NN2 2.13356 0.00145 0.00400 -0.00011 0.00389 2.13745 CN2 5.65022 -0.00007 -0.00529 -0.07166 -0.07695 5.57328 Item Value Threshold Converged? Maximum Force 0.006435 0.000450 NO RMS Force 0.003400 0.000300 NO Maximum Displacement 0.076948 0.001800 NO RMS Displacement 0.033618 0.001200 NO Predicted change in Energy=-9.173185D-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 1.465053( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.129126( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.090126( 4) 2 106.046( 13) 3 0.000( 21) 0 6 5 H 1 1.090126( 5) 2 106.046( 14) 3 120.000( 22) 0 7 6 H 1 1.090126( 6) 2 106.046( 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 2.949251( 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 1.131091( 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 1.465053 3 -1 1.000000 0.000000 1.465053 4 7 0.000000 0.000000 2.594178 5 1 1.047656 0.000000 -0.301315 6 1 -0.523828 -0.907297 -0.301315 7 1 -0.523828 0.907297 -0.301315 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.949251 10 -1 1.000000 0.000000 -2.949251 11 7 0.000000 0.000000 -4.080343 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465053 0.000000 3 X 1.773804 1.000000 0.000000 4 N 2.594178 1.129126 1.508285 0.000000 5 H 1.090126 2.053689 1.767010 3.079198 0.000000 6 H 1.090126 2.053689 2.503057 3.079198 1.814594 7 H 1.090126 2.053689 2.503057 3.079198 1.814594 8 X 1.000000 1.773804 1.465053 2.780245 0.305060 9 N 2.949251 4.414304 4.526155 5.543430 2.847658 10 X 3.114175 4.526155 4.414304 5.632905 2.648366 11 N 4.080343 5.545396 5.634839 6.674521 3.921561 6 7 8 9 10 6 H 0.000000 7 H 1.814594 0.000000 8 X 1.798897 1.798897 0.000000 9 N 2.847658 2.847658 3.114175 0.000000 10 X 3.186975 3.186975 2.949251 1.000000 0.000000 11 N 3.921561 3.921561 4.201095 1.131091 1.509758 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.0457 N2-C1-H6=106.0457 H5-C1-H6=112.6687 N2-C1-H7=106.0457 H5-C1-H7=112.6687 H6-C1-H7=112.6687 N2-C1-X8= 90. H5-C1-X8= 16.0457 H6-C1-X8=118.7194 H7-C1-X8=118.7194 N2-C1-N9=180. H5-C1-N9= 73.9543 H6-C1-N9= 73.9543 H7-C1-N9= 73.9543 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 -0.586392 2 7 0.000000 0.000000 -2.051444 3 7 0.000000 0.000000 -3.180570 4 1 0.000000 1.047656 -0.285077 5 1 -0.907297 -0.523828 -0.285077 6 1 0.907297 -0.523828 -0.285077 7 7 0.000000 0.000000 2.362860 8 7 0.000000 0.000000 3.493951 ---------------------------------------------------------- Rotational constants (GHZ): 152.2906582 1.1089361 1.1089361 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 127.0907648992 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.389D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (A1) (?B) (?B) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?D) (?D) (A1) (A1) (A1) (?C) (?C) (?C) (?C) (A1) (A1) (E) (E) (E) (E) (?B) (?C) (?D) (?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) = -257.143245842 A.U. after 10 cycles Convg = 0.2877D-08 -V/T = 2.0058 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 = 0.3628201416D-01 E2= -0.1026534985D+00 alpha-beta T2 = 0.2042273430D+00 E2= -0.5850973936D+00 beta-beta T2 = 0.3628201416D-01 E2= -0.1026534985D+00 ANorm= 0.1129951933D+01 E2 = -0.7904043906D+00 EUMP2 = -0.25793365023313D+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= 4.43D-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 0.000166880 2 7 0.000000000 0.000000000 0.004152250 3 7 0.000000000 0.000000000 -0.003859122 4 1 0.000088808 0.000000000 -0.000069009 5 1 -0.000044404 -0.000076910 -0.000069009 6 1 -0.000044404 0.000076910 -0.000069009 7 7 0.000000000 0.000000000 -0.003721313 8 7 0.000000000 0.000000000 0.003468332 ------------------------------------------------------------------- Cartesian Forces: Max 0.004152250 RMS 0.001555599 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000293( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.003859( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 0.000104( 4) 2 0.000086( 13) 3 0.000000( 21) 0 5 H 1 0.000104( 5) 2 0.000086( 14) 3 0.000000( 22) 0 6 H 1 0.000104( 6) 2 0.000086( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.000253( 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 -0.003468( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003859122 RMS 0.001002349 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= 8.72D-01 RLast= 8.23D-02 DXMaxT set to 3.26D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.32444 NN1 -0.04152 1.68114 CH -0.00563 -0.01763 1.27966 HCN 0.10118 0.13911 0.02941 1.24323 NN2 -0.04078 -0.08415 -0.01065 0.13617 1.68541 CN2 0.03916 -0.00848 -0.03728 -0.07084 -0.00946 CN2 CN2 0.03042 Eigenvalues --- 0.01853 0.31566 1.16487 1.29167 1.68608 Eigenvalues --- 1.76750 RFO step: Lambda=-1.16461644D-05. Quartic linear search produced a step of -0.18649. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.76855 0.00029 -0.00475 0.00261 -0.00214 2.76641 NN1 2.13374 -0.00386 -0.00080 -0.00163 -0.00243 2.13131 CH 2.06004 0.00031 0.00072 -0.00021 0.00052 2.06055 HCN 1.85085 0.00026 0.00238 -0.00061 0.00176 1.85261 NN2 2.13745 -0.00347 -0.00073 -0.00148 -0.00221 2.13525 CN2 5.57328 0.00025 0.01435 0.00076 0.01511 5.58839 Item Value Threshold Converged? Maximum Force 0.003859 0.000450 NO RMS Force 0.002131 0.000300 NO Maximum Displacement 0.015111 0.001800 NO RMS Displacement 0.006417 0.001200 NO Predicted change in Energy=-1.026381D-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 1.463920( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127840( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.090399( 4) 2 106.147( 13) 3 0.000( 21) 0 6 5 H 1 1.090399( 5) 2 106.147( 14) 3 120.000( 22) 0 7 6 H 1 1.090399( 6) 2 106.147( 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 2.957248( 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 1.129924( 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 1.463920 3 -1 1.000000 0.000000 1.463920 4 7 0.000000 0.000000 2.591760 5 1 1.047386 0.000000 -0.303237 6 1 -0.523693 -0.907063 -0.303237 7 1 -0.523693 0.907063 -0.303237 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.957248 10 -1 1.000000 0.000000 -2.957248 11 7 0.000000 0.000000 -4.087172 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463920 0.000000 3 X 1.772868 1.000000 0.000000 4 N 2.591760 1.127840 1.507323 0.000000 5 H 1.090399 2.054230 1.767792 3.078640 0.000000 6 H 1.090399 2.054230 2.503447 3.078640 1.814125 7 H 1.090399 2.054230 2.503447 3.078640 1.814125 8 X 1.000000 1.772868 1.463920 2.777988 0.306917 9 N 2.957248 4.421168 4.532850 5.549008 2.853207 10 X 3.121749 4.532850 4.421168 5.638394 2.654434 11 N 4.087172 5.551092 5.640445 6.678932 3.926218 6 7 8 9 10 6 H 0.000000 7 H 1.814125 0.000000 8 X 1.798987 1.798987 0.000000 9 N 2.853207 2.853207 3.121749 0.000000 10 X 3.191893 3.191893 2.957248 1.000000 0.000000 11 N 3.926218 3.926218 4.207728 1.129924 1.508883 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.1467 N2-C1-H6=106.1467 H5-C1-H6=112.5812 N2-C1-H7=106.1467 H5-C1-H7=112.5812 H6-C1-H7=112.5812 N2-C1-X8= 90. H5-C1-X8= 16.1467 H6-C1-X8=118.7035 H7-C1-X8=118.7035 N2-C1-N9=180. H5-C1-N9= 73.8533 H6-C1-N9= 73.8533 H7-C1-N9= 73.8533 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 -0.590024 2 7 0.000000 0.000000 -2.053944 3 7 0.000000 0.000000 -3.181784 4 1 0.000000 1.047386 -0.286787 5 1 -0.907063 -0.523693 -0.286787 6 1 0.907063 -0.523693 -0.286787 7 7 0.000000 0.000000 2.367224 8 7 0.000000 0.000000 3.497148 ---------------------------------------------------------- Rotational constants (GHZ): 152.3693365 1.1067331 1.1067331 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 127.0960096596 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.377D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (A1) (E) (E) (E) (E) (?B) (?B) (?B) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5974278. SCF Done: E(RHF) = -257.144032133 A.U. after 9 cycles Convg = 0.4604D-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 = 0.3618734736D-01 E2= -0.1025366543D+00 alpha-beta T2 = 0.2037704787D+00 E2= -0.5845570323D+00 beta-beta T2 = 0.3618734736D-01 E2= -0.1025366543D+00 ANorm= 0.1129665957D+01 E2 = -0.7896303409D+00 EUMP2 = -0.25793366247385D+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= 2.91D-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 -0.000713902 2 7 0.000000000 0.000000000 0.001266572 3 7 0.000000000 0.000000000 -0.000834707 4 1 -0.000011019 0.000000000 0.000151451 5 1 0.000005510 0.000009543 0.000151451 6 1 0.000005510 -0.000009543 0.000151451 7 7 0.000000000 0.000000000 -0.000875912 8 7 0.000000000 0.000000000 0.000703595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266572 RMS 0.000415434 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000432( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000835( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000053( 4) 2 -0.000293( 13) 3 0.000000( 21) 0 5 H 1 -0.000053( 5) 2 -0.000293( 14) 3 0.000000( 22) 0 6 H 1 -0.000053( 6) 2 -0.000293( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.000172( 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 -0.000704( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000834707 RMS 0.000249047 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= 1.19D+00 RLast= 1.57D-02 DXMaxT set to 3.26D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.32259 NN1 -0.03730 1.67356 CH -0.00316 -0.01860 1.27992 HCN 0.10113 0.13433 0.02557 1.24751 NN2 -0.03663 -0.09087 -0.01165 0.13142 1.67943 CN2 0.03028 0.00818 -0.02860 -0.05175 0.00474 CN2 CN2 0.01779 Eigenvalues --- 0.01075 0.31189 1.17107 1.29000 1.66964 Eigenvalues --- 1.76746 RFO step: Lambda=-2.17885497D-06. Quartic linear search produced a step of 0.20994. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.76641 0.00043 -0.00045 0.00133 0.00088 2.76728 NN1 2.13131 -0.00083 -0.00051 -0.00004 -0.00055 2.13076 CH 2.06055 -0.00016 0.00011 -0.00010 0.00001 2.06057 HCN 1.85261 -0.00088 0.00037 -0.00084 -0.00047 1.85214 NN2 2.13525 -0.00070 -0.00046 0.00001 -0.00046 2.13479 CN2 5.58839 0.00017 0.00317 0.00386 0.00703 5.59542 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.007030 0.001800 NO RMS Displacement 0.002913 0.001200 NO Predicted change in Energy=-1.468668D-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 1.464384( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127548( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.090406( 4) 2 106.120( 13) 3 0.000( 21) 0 6 5 H 1 1.090406( 5) 2 106.120( 14) 3 120.000( 22) 0 7 6 H 1 1.090406( 6) 2 106.120( 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 2.960968( 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 1.129683( 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 1.464384 3 -1 1.000000 0.000000 1.464384 4 7 0.000000 0.000000 2.591931 5 1 1.047534 0.000000 -0.302747 6 1 -0.523767 -0.907191 -0.302747 7 1 -0.523767 0.907191 -0.302747 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.960968 10 -1 1.000000 0.000000 -2.960968 11 7 0.000000 0.000000 -4.090651 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464384 0.000000 3 X 1.773251 1.000000 0.000000 4 N 2.591931 1.127548 1.507105 0.000000 5 H 1.090406 2.054283 1.767770 3.078391 0.000000 6 H 1.090406 2.054283 2.503520 3.078391 1.814383 7 H 1.090406 2.054283 2.503520 3.078391 1.814383 8 X 1.000000 1.773251 1.464384 2.778148 0.306456 9 N 2.960968 4.425352 4.536931 5.552900 2.857178 10 X 3.125273 4.536931 4.425352 5.642224 2.658646 11 N 4.090651 5.555035 5.644326 6.682583 3.930082 6 7 8 9 10 6 H 0.000000 7 H 1.814383 0.000000 8 X 1.799033 1.799033 0.000000 9 N 2.857178 2.857178 3.125273 0.000000 10 X 3.195466 3.195466 2.960968 1.000000 0.000000 11 N 3.930082 3.930082 4.211108 1.129683 1.508703 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.1198 N2-C1-H6=106.1198 H5-C1-H6=112.6046 N2-C1-H7=106.1198 H5-C1-H7=112.6046 H6-C1-H7=112.6046 N2-C1-X8= 90. H5-C1-X8= 16.1198 H6-C1-X8=118.7077 H7-C1-X8=118.7077 N2-C1-N9=180. H5-C1-N9= 73.8802 H6-C1-N9= 73.8802 H7-C1-N9= 73.8802 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 -0.591226 2 7 0.000000 0.000000 -2.055610 3 7 0.000000 0.000000 -3.183158 4 1 0.000000 1.047534 -0.288479 5 1 -0.907191 -0.523767 -0.288479 6 1 0.907191 -0.523767 -0.288479 7 7 0.000000 0.000000 2.369742 8 7 0.000000 0.000000 3.499425 ---------------------------------------------------------- Rotational constants (GHZ): 152.3260549 1.1052114 1.1052114 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 127.0649392932 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.375D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (A1) (E) (E) (E) (E) (?B) (?B) (?C) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5974278. SCF Done: E(RHF) = -257.144235100 A.U. after 8 cycles Convg = 0.2562D-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 = 0.3616433248D-01 E2= -0.1025026444D+00 alpha-beta T2 = 0.2036691363D+00 E2= -0.5844242478D+00 beta-beta T2 = 0.3616433248D-01 E2= -0.1025026444D+00 ANorm= 0.1129600726D+01 E2 = -0.7894295365D+00 EUMP2 = -0.25793366463692D+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= 4.96D-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 -0.000495193 2 7 0.000000000 0.000000000 0.000455420 3 7 0.000000000 0.000000000 -0.000154870 4 1 -0.000036516 0.000000000 0.000105862 5 1 0.000018258 0.000031624 0.000105862 6 1 0.000018258 -0.000031624 0.000105862 7 7 0.000000000 0.000000000 -0.000251674 8 7 0.000000000 0.000000000 0.000128730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495193 RMS 0.000157340 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000301( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 -0.000155( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000064( 4) 2 -0.000189( 13) 3 0.000000( 21) 0 5 H 1 -0.000064( 5) 2 -0.000189( 14) 3 0.000000( 22) 0 6 H 1 -0.000064( 6) 2 -0.000189( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.000123( 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 -0.000129( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000300551 RMS 0.000099118 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= 1.47D+00 RLast= 7.14D-03 DXMaxT set to 3.26D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.30495 NN1 -0.02360 1.67120 CH 0.00164 -0.01705 1.28211 HCN 0.12523 0.12302 0.02272 1.22334 NN2 -0.02523 -0.09246 -0.01028 0.12246 1.67837 CN2 0.00376 0.02588 -0.01154 -0.00076 0.01949 CN2 CN2 0.00310 Eigenvalues --- 0.00224 0.28569 1.16552 1.28885 1.65339 Eigenvalues --- 1.76739 RFO step: Lambda=-1.12938549D-06. Quartic linear search produced a step of 1.17150. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.76728 0.00030 0.00103 0.00043 0.00146 2.76874 NN1 2.13076 -0.00015 -0.00065 0.00020 -0.00045 2.13031 CH 2.06057 -0.00019 0.00002 -0.00005 -0.00003 2.06053 HCN 1.85214 -0.00057 -0.00055 -0.00024 -0.00078 1.85135 NN2 2.13479 -0.00013 -0.00053 0.00020 -0.00034 2.13445 CN2 5.59542 0.00012 0.00824 0.01407 0.02230 5.61772 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.022303 0.001800 NO RMS Displacement 0.009133 0.001200 NO Predicted change in Energy=-1.420179D-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 1.465155( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127312( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.090388( 4) 2 106.075( 13) 3 0.000( 21) 0 6 5 H 1 1.090388( 5) 2 106.075( 14) 3 120.000( 22) 0 7 6 H 1 1.090388( 6) 2 106.075( 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 2.972771( 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 1.129504( 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 1.465155 3 -1 1.000000 0.000000 1.465155 4 7 0.000000 0.000000 2.592467 5 1 1.047755 0.000000 -0.301920 6 1 -0.523877 -0.907382 -0.301920 7 1 -0.523877 0.907382 -0.301920 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.972771 10 -1 1.000000 0.000000 -2.972771 11 7 0.000000 0.000000 -4.102275 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465155 0.000000 3 X 1.773888 1.000000 0.000000 4 N 2.592467 1.127312 1.506928 0.000000 5 H 1.090388 2.054348 1.767721 3.078192 0.000000 6 H 1.090388 2.054348 2.503617 3.078192 1.814765 7 H 1.090388 2.054348 2.503617 3.078192 1.814765 8 X 1.000000 1.773888 1.465155 2.778648 0.305673 9 N 2.972771 4.437926 4.549196 5.565238 2.869013 10 X 3.136458 4.549196 4.437926 5.654367 2.671278 11 N 4.102275 5.567430 5.656525 6.694742 3.942142 6 7 8 9 10 6 H 0.000000 7 H 1.814765 0.000000 8 X 1.799083 1.799083 0.000000 9 N 2.869013 2.869013 3.136458 0.000000 10 X 3.206086 3.206086 2.972771 1.000000 0.000000 11 N 3.942142 3.942142 4.222400 1.129504 1.508569 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.0748 N2-C1-H6=106.0748 H5-C1-H6=112.6435 N2-C1-H7=106.0748 H5-C1-H7=112.6435 H6-C1-H7=112.6435 N2-C1-X8= 90. H5-C1-X8= 16.0748 H6-C1-X8=118.7148 H7-C1-X8=118.7148 N2-C1-N9=180. H5-C1-N9= 73.9252 H6-C1-N9= 73.9252 H7-C1-N9= 73.9252 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 -0.595344 2 7 0.000000 0.000000 -2.060499 3 7 0.000000 0.000000 -3.187811 4 1 0.000000 1.047755 -0.293424 5 1 -0.907382 -0.523877 -0.293424 6 1 0.907382 -0.523877 -0.293424 7 7 0.000000 0.000000 2.377427 8 7 0.000000 0.000000 3.506931 ---------------------------------------------------------- Rotational constants (GHZ): 152.2619878 1.1003700 1.1003700 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 126.9493611858 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.375D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (A1) (E) (E) (E) (E) (?B) (?B) (?C) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5974278. SCF Done: E(RHF) = -257.144438678 A.U. after 8 cycles Convg = 0.3742D-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 = 0.3614266626D-01 E2= -0.1024652127D+00 alpha-beta T2 = 0.2035847829D+00 E2= -0.5842970589D+00 beta-beta T2 = 0.3614266626D-01 E2= -0.1024652127D+00 ANorm= 0.1129544207D+01 E2 = -0.7892274843D+00 EUMP2 = -0.25793366616251D+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= 3.60D-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 -0.000109713 2 7 0.000000000 0.000000000 -0.000341200 3 7 0.000000000 0.000000000 0.000391217 4 1 -0.000050448 0.000000000 0.000013026 5 1 0.000025224 0.000043689 0.000013026 6 1 0.000025224 -0.000043689 0.000013026 7 7 0.000000000 0.000000000 0.000322475 8 7 0.000000000 0.000000000 -0.000301859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391217 RMS 0.000142121 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000050( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.000391( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000052( 4) 2 0.000003( 13) 3 0.000000( 21) 0 5 H 1 -0.000052( 5) 2 0.000003( 14) 3 0.000000( 22) 0 6 H 1 -0.000052( 6) 2 0.000003( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 -0.000021( 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 0.000302( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000391217 RMS 0.000097232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 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 7 Trust test= 1.07D+00 RLast= 2.24D-02 DXMaxT set to 3.26D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.26792 NN1 -0.00192 1.67898 CH 0.01742 -0.01268 1.28504 HCN 0.18699 0.11704 0.01293 1.15424 NN2 -0.00727 -0.08507 -0.00592 0.11943 1.68529 CN2 0.00246 0.01288 -0.00543 0.00048 0.00943 CN2 CN2 0.00633 Eigenvalues --- 0.00611 0.22876 1.13251 1.28761 1.65543 Eigenvalues --- 1.76736 RFO step: Lambda=-1.82212651D-07. Quartic linear search produced a step of -0.15329. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.76874 0.00005 -0.00022 0.00048 0.00026 2.76900 NN1 2.13031 0.00039 0.00007 0.00021 0.00028 2.13059 CH 2.06053 -0.00016 0.00001 -0.00013 -0.00013 2.06041 HCN 1.85135 0.00001 0.00012 -0.00018 -0.00006 1.85129 NN2 2.13445 0.00030 0.00005 0.00017 0.00022 2.13468 CN2 5.61772 -0.00002 -0.00342 -0.00082 -0.00424 5.61348 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000213 0.000300 YES Maximum Displacement 0.004240 0.001800 NO RMS Displacement 0.001741 0.001200 NO Predicted change in Energy=-1.429065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 N 1 1.465291( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127459( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.090321( 4) 2 106.071( 13) 3 0.000( 21) 0 6 5 H 1 1.090321( 5) 2 106.071( 14) 3 120.000( 22) 0 7 6 H 1 1.090321( 6) 2 106.071( 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 2.970527( 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 1.129621( 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 1.465291 3 -1 1.000000 0.000000 1.465291 4 7 0.000000 0.000000 2.592750 5 1 1.047710 0.000000 -0.301835 6 1 -0.523855 -0.907343 -0.301835 7 1 -0.523855 0.907343 -0.301835 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.970527 10 -1 1.000000 0.000000 -2.970527 11 7 0.000000 0.000000 -4.100148 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465291 0.000000 3 X 1.774001 1.000000 0.000000 4 N 2.592750 1.127459 1.507038 0.000000 5 H 1.090321 2.054369 1.767770 3.078364 0.000000 6 H 1.090321 2.054369 2.503626 3.078364 1.814687 7 H 1.090321 2.054369 2.503626 3.078364 1.814687 8 X 1.000000 1.774001 1.465291 2.778912 0.305583 9 N 2.970527 4.435818 4.547140 5.563277 2.866986 10 X 3.134331 4.547140 4.435818 5.652438 2.669118 11 N 4.100148 5.565439 5.654566 6.692899 3.940162 6 7 8 9 10 6 H 0.000000 7 H 1.814687 0.000000 8 X 1.799030 1.799030 0.000000 9 N 2.866986 2.866986 3.134331 0.000000 10 X 3.204266 3.204266 2.970527 1.000000 0.000000 11 N 3.940162 3.940162 4.220334 1.129621 1.508657 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.0712 N2-C1-H6=106.0712 H5-C1-H6=112.6466 N2-C1-H7=106.0712 H5-C1-H7=112.6466 H6-C1-H7=112.6466 N2-C1-X8= 90. H5-C1-X8= 16.0712 H6-C1-X8=118.7154 H7-C1-X8=118.7154 N2-C1-N9=180. H5-C1-N9= 73.9288 H6-C1-N9= 73.9288 H7-C1-N9= 73.9288 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 -0.594431 2 7 0.000000 0.000000 -2.059722 3 7 0.000000 0.000000 -3.187181 4 1 0.000000 1.047710 -0.292595 5 1 -0.907343 -0.523855 -0.292595 6 1 0.907343 -0.523855 -0.292595 7 7 0.000000 0.000000 2.376096 8 7 0.000000 0.000000 3.505717 ---------------------------------------------------------- Rotational constants (GHZ): 152.2751000 1.1011453 1.1011453 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 126.9617054053 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.376D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (A1) (E) (E) (E) (E) (?B) (?B) (?B) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 5974278. SCF Done: E(RHF) = -257.144352167 A.U. after 7 cycles Convg = 0.3615D-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 = 0.3615313734D-01 E2= -0.1024786207D+00 alpha-beta T2 = 0.2036338321D+00 E2= -0.5843569069D+00 beta-beta T2 = 0.3615313734D-01 E2= -0.1024786207D+00 ANorm= 0.1129575189D+01 E2 = -0.7893141483D+00 EUMP2 = -0.25793366631517D+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= 3.88D-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 -0.000022544 2 7 0.000000000 0.000000000 -0.000024128 3 7 0.000000000 0.000000000 0.000038989 4 1 -0.000009884 0.000000000 0.000003624 5 1 0.000004942 0.000008560 0.000003624 6 1 0.000004942 -0.000008560 0.000003624 7 7 0.000000000 0.000000000 0.000018046 8 7 0.000000000 0.000000000 -0.000021236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038989 RMS 0.000012449 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 N 1 0.000015( 1) X 2 0.000000( 2) 1 0.000000( 11) 3 N 2 0.000039( 3) 3 0.000000( 12) 1 0.000000( 20) 0 4 H 1 -0.000011( 4) 2 -0.000002( 13) 3 0.000000( 21) 0 5 H 1 -0.000011( 5) 2 -0.000002( 14) 3 0.000000( 22) 0 6 H 1 -0.000011( 6) 2 -0.000002( 15) 3 0.000000( 23) 0 X 1 0.000000( 7) 2 0.000000( 16) 3 0.000000( 24) 0 7 N 1 0.000003( 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 0.000021( 10) 10 0.000000( 19) 1 0.000000( 27) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000038989 RMS 0.000009699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 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 6 7 8 Trust test= 1.07D+00 RLast= 4.27D-03 DXMaxT set to 3.26D-01 The second derivative matrix: CN1 NN1 CH HCN NN2 CN1 0.25972 NN1 0.00940 1.67774 CH 0.02944 -0.01217 1.28266 HCN 0.21243 0.11380 0.00362 1.12636 NN2 0.00323 -0.08583 -0.00536 0.11663 1.68492 CN2 0.00316 0.01662 -0.00580 0.00378 0.01170 CN2 CN2 0.00702 Eigenvalues --- 0.00669 0.20919 1.12007 1.28430 1.65084 Eigenvalues --- 1.76734 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.03557. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) CN1 2.76900 0.00001 0.00001 0.00006 0.00007 2.76907 NN1 2.13059 0.00004 0.00001 0.00001 0.00002 2.13061 CH 2.06041 -0.00003 0.00000 -0.00002 -0.00002 2.06038 HCN 1.85129 0.00000 0.00000 -0.00002 -0.00002 1.85127 NN2 2.13468 0.00002 0.00001 0.00000 0.00001 2.13469 CN2 5.61348 0.00000 -0.00015 0.00050 0.00035 5.61383 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-2.142789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! CN1 1.4653 -DE/DX = 0. ! ! NN1 1.1275 -DE/DX = 0. ! ! CH 1.0903 -DE/DX = 0. ! ! HCN 106.0712 -DE/DX = 0. ! ! NN2 1.1296 -DE/DX = 0. ! ! CN2 2.9705 -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 1.465291( 1) 3 X 2 1.000000( 2) 1 90.000( 11) 4 3 N 2 1.127459( 3) 3 90.000( 12) 1 180.000( 20) 0 5 4 H 1 1.090321( 4) 2 106.071( 13) 3 0.000( 21) 0 6 5 H 1 1.090321( 5) 2 106.071( 14) 3 120.000( 22) 0 7 6 H 1 1.090321( 6) 2 106.071( 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 2.970527( 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 1.129621( 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 1.465291 3 -1 1.000000 0.000000 1.465291 4 7 0.000000 0.000000 2.592750 5 1 1.047710 0.000000 -0.301835 6 1 -0.523855 -0.907343 -0.301835 7 1 -0.523855 0.907343 -0.301835 8 -1 1.000000 0.000000 0.000000 9 7 0.000000 0.000000 -2.970527 10 -1 1.000000 0.000000 -2.970527 11 7 0.000000 0.000000 -4.100148 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465291 0.000000 3 X 1.774001 1.000000 0.000000 4 N 2.592750 1.127459 1.507038 0.000000 5 H 1.090321 2.054369 1.767770 3.078364 0.000000 6 H 1.090321 2.054369 2.503626 3.078364 1.814687 7 H 1.090321 2.054369 2.503626 3.078364 1.814687 8 X 1.000000 1.774001 1.465291 2.778912 0.305583 9 N 2.970527 4.435818 4.547140 5.563277 2.866986 10 X 3.134331 4.547140 4.435818 5.652438 2.669118 11 N 4.100148 5.565439 5.654566 6.692899 3.940162 6 7 8 9 10 6 H 0.000000 7 H 1.814687 0.000000 8 X 1.799030 1.799030 0.000000 9 N 2.866986 2.866986 3.134331 0.000000 10 X 3.204266 3.204266 2.970527 1.000000 0.000000 11 N 3.940162 3.940162 4.220334 1.129621 1.508657 11 11 N 0.000000 Interatomic angles: C1-N2-X3= 90. C1-N2-N4=180. X3-N2-N4= 90. N2-C1-H5=106.0712 N2-C1-H6=106.0712 H5-C1-H6=112.6466 N2-C1-H7=106.0712 H5-C1-H7=112.6466 H6-C1-H7=112.6466 N2-C1-X8= 90. H5-C1-X8= 16.0712 H6-C1-X8=118.7154 H7-C1-X8=118.7154 N2-C1-N9=180. H5-C1-N9= 73.9288 H6-C1-N9= 73.9288 H7-C1-N9= 73.9288 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 -0.594431 2 7 0.000000 0.000000 -2.059722 3 7 0.000000 0.000000 -3.187181 4 1 0.000000 1.047710 -0.292595 5 1 -0.907343 -0.523855 -0.292595 6 1 0.907343 -0.523855 -0.292595 7 7 0.000000 0.000000 2.376096 8 7 0.000000 0.000000 3.505717 ---------------------------------------------------------- Rotational constants (GHZ): 152.2751000 1.1011453 1.1011453 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 126.9617054053 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (?A) (?A) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (E) (E) (A1) (A1) (?B) (?B) (A1) (A1) (?C) (?C) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (?C) (?C) (A1) (A1) (A1) (?B) (?B) (?B) (?B) (A1) (A1) (E) (E) (E) (E) (?B) (?B) (?B) (?B) (E) (E) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (E) (E) (A1) (A1) (A1) (A1) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -16.03702 -16.03074 -15.84297 -15.83407 -11.56036 Alpha occ. eigenvalues -- -1.76515 -1.58179 -1.36736 -1.05131 -0.94768 Alpha occ. eigenvalues -- -0.94734 -0.94734 -0.91918 -0.82010 -0.82010 Alpha occ. eigenvalues -- -0.76163 -0.72971 -0.72971 Alpha virt. eigenvalues -- -0.14144 -0.14144 0.01843 0.01843 0.02824 Alpha virt. eigenvalues -- 0.05253 0.09735 0.09735 0.29269 0.44424 Alpha virt. eigenvalues -- 0.48834 0.48834 0.50261 0.61832 0.62922 Alpha virt. eigenvalues -- 0.62922 0.66579 0.71705 0.71705 0.73889 Alpha virt. eigenvalues -- 0.78151 0.78151 0.85297 0.85297 0.88366 Alpha virt. eigenvalues -- 0.91015 0.93760 0.93760 1.00478 1.11571 Alpha virt. eigenvalues -- 1.36335 1.37326 1.37326 1.42599 1.42599 Alpha virt. eigenvalues -- 1.44224 1.55427 1.59674 1.59674 1.68943 Alpha virt. eigenvalues -- 1.68943 1.90709 1.90709 1.94879 1.94879 Alpha virt. eigenvalues -- 2.10641 2.10641 2.15141 2.28026 2.28026 Alpha virt. eigenvalues -- 2.58356 2.60249 2.76027 2.76027 2.77775 Alpha virt. eigenvalues -- 2.77775 3.09109 3.18473 3.55635 3.58026 Alpha virt. eigenvalues -- 3.83969 3.95928 4.55610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228823 0.001501 -0.019531 0.372775 0.372775 0.372775 2 N 0.001501 6.291448 0.642974 -0.025950 -0.025950 -0.025950 3 N -0.019531 0.642974 6.190075 -0.000702 -0.000702 -0.000702 4 H 0.372775 -0.025950 -0.000702 0.350806 -0.013145 -0.013145 5 H 0.372775 -0.025950 -0.000702 -0.013145 0.350806 -0.013145 6 H 0.372775 -0.025950 -0.000702 -0.013145 -0.013145 0.350806 7 N -0.001769 0.000325 0.000001 0.000918 0.000918 0.000918 8 N -0.000291 -0.000002 0.000000 -0.000042 -0.000042 -0.000042 7 8 1 C -0.001769 -0.000291 2 N 0.000325 -0.000002 3 N 0.000001 0.000000 4 H 0.000918 -0.000042 5 H 0.000918 -0.000042 6 H 0.000918 -0.000042 7 N 6.409647 0.649195 8 N 0.649195 6.279662 Total atomic charges: 1 1 C -0.327057 2 N 0.141604 3 N 0.188587 4 H 0.328485 5 H 0.328485 6 H 0.328485 7 N -0.060151 8 N 0.071563 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.658398 2 N 0.141604 3 N 0.188587 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.060151 8 N 0.071563 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 872.4789 Charge= 1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -5.8603 Tot= 5.8603 Quadrupole moment (Debye-Ang): XX= -25.0408 YY= -25.0408 ZZ= -8.9683 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 1.3069 ZZZ= -41.2063 XYY= 0.0000 XXY= -1.3069 XXZ= -2.3907 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3907 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.9304 YYYY= -25.9304 ZZZZ= -904.4451 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2836 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.6435 XXZZ= -169.0037 YYZZ= -169.0037 XXYZ= 0.2836 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.269617054053D+02 E-N=-8.465064559968D+02 KE= 2.556814897628D+02 Symmetry A' KE= 2.469895566781D+02 Symmetry A" KE= 8.691933084681D+00 1\1\GINC-SHIVA\FOpt\RMP2-FU\6-31G(d)\C1H3N4(1+)\GLASER\09-Apr-1998\1\\ # MP2(FULL)/6-31G* OPT=Z-MATRIX\\methyldiazonium ion precoordinated by NN\\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\\CN 1=1.46529109\NN1=1.12745918\CH=1.09032121\HCN=106.07120062\NN2=1.12962 149\CN2=2.97052691\\Version=SGI-G94RevC.3\HF=-257.1443522\MP2=-257.933 6663\RMSD=3.615e-09\RMSF=1.245e-05\Dipole=0.,0.,2.2357035\PG=C03V [C3( N1N1C1N1N1),3SGV(H1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 21 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94